Entering Link 1 = C:\G09W\l1.exe PID= 3716. 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\MJWTS_exo_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 1.53302 -0.95744 2.20365 C 0.13935 -0.53049 1.86033 C 0.10332 0.81767 1.86731 C 1.4723 1.31486 2.21541 H -0.64755 -1.25708 1.65505 H -0.72132 1.50329 1.66935 O 2.31069 0.19926 2.41161 O 2.09249 -2.0302 2.33078 O 1.9737 2.41458 2.35384 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 A 3 13 12 109.50 F A 2 10 11 109.50 F B 2 10 2.0000 F Iteration 1 RMS(Cart)= 0.02761119 RMS(Int)= 0.04482738 Iteration 2 RMS(Cart)= 0.00791155 RMS(Int)= 0.04372942 Iteration 3 RMS(Cart)= 0.00237463 RMS(Int)= 0.04346645 Iteration 4 RMS(Cart)= 0.00071308 RMS(Int)= 0.04339406 Iteration 5 RMS(Cart)= 0.00021385 RMS(Int)= 0.04337307 Iteration 6 RMS(Cart)= 0.00006423 RMS(Int)= 0.04336687 Iteration 7 RMS(Cart)= 0.00001931 RMS(Int)= 0.04336502 Iteration 8 RMS(Cart)= 0.00000581 RMS(Int)= 0.04336447 Iteration 9 RMS(Cart)= 0.00000175 RMS(Int)= 0.04336431 Iteration 10 RMS(Cart)= 0.00000053 RMS(Int)= 0.04336426 Iteration 1 RMS(Cart)= 0.02354697 RMS(Int)= 0.03484562 Iteration 2 RMS(Cart)= 0.02272937 RMS(Int)= 0.03426051 Iteration 3 RMS(Cart)= 0.02202188 RMS(Int)= 0.03820071 Iteration 4 RMS(Cart)= 0.01670108 RMS(Int)= 0.04382310 Iteration 5 RMS(Cart)= 0.01161981 RMS(Int)= 0.04886308 Iteration 6 RMS(Cart)= 0.00843173 RMS(Int)= 0.05294609 Iteration 7 RMS(Cart)= 0.00623882 RMS(Int)= 0.05613795 Iteration 8 RMS(Cart)= 0.00466176 RMS(Int)= 0.05859540 Iteration 9 RMS(Cart)= 0.00350237 RMS(Int)= 0.06047369 Iteration 10 RMS(Cart)= 0.00264010 RMS(Int)= 0.06190396 Iteration 11 RMS(Cart)= 0.00199454 RMS(Int)= 0.06299087 Iteration 12 RMS(Cart)= 0.00150925 RMS(Int)= 0.06381591 Iteration 13 RMS(Cart)= 0.00114342 RMS(Int)= 0.06444175 Iteration 14 RMS(Cart)= 0.00086711 RMS(Int)= 0.06491631 Iteration 15 RMS(Cart)= 0.00065810 RMS(Int)= 0.06527606 Iteration 16 RMS(Cart)= 0.00049981 RMS(Int)= 0.06554875 Iteration 17 RMS(Cart)= 0.00037983 RMS(Int)= 0.06575542 Iteration 18 RMS(Cart)= 0.00028882 RMS(Int)= 0.06591205 Iteration 19 RMS(Cart)= 0.00021973 RMS(Int)= 0.06603076 Iteration 20 RMS(Cart)= 0.00016725 RMS(Int)= 0.06612072 Iteration 21 RMS(Cart)= 0.00012737 RMS(Int)= 0.06618890 Iteration 22 RMS(Cart)= 0.00009705 RMS(Int)= 0.06624057 Iteration 23 RMS(Cart)= 0.00007398 RMS(Int)= 0.06627974 Iteration 24 RMS(Cart)= 0.00005643 RMS(Int)= 0.06630942 Iteration 25 RMS(Cart)= 0.00004306 RMS(Int)= 0.06633192 Iteration 26 RMS(Cart)= 0.00003288 RMS(Int)= 0.06634898 Iteration 27 RMS(Cart)= 0.00002512 RMS(Int)= 0.06636190 Iteration 28 RMS(Cart)= 0.00001920 RMS(Int)= 0.06637170 Iteration 29 RMS(Cart)= 0.00001468 RMS(Int)= 0.06637913 Iteration 30 RMS(Cart)= 0.00001123 RMS(Int)= 0.06638477 Iteration 31 RMS(Cart)= 0.00000860 RMS(Int)= 0.06638904 Iteration 32 RMS(Cart)= 0.00000659 RMS(Int)= 0.06639228 Iteration 33 RMS(Cart)= 0.00000505 RMS(Int)= 0.06639473 Iteration 34 RMS(Cart)= 0.00000388 RMS(Int)= 0.06639659 Iteration 35 RMS(Cart)= 0.00000297 RMS(Int)= 0.06639801 Iteration 36 RMS(Cart)= 0.00000228 RMS(Int)= 0.06639908 Iteration 37 RMS(Cart)= 0.00000176 RMS(Int)= 0.06639989 Iteration 38 RMS(Cart)= 0.00000135 RMS(Int)= 0.06640051 Iteration 39 RMS(Cart)= 0.00000104 RMS(Int)= 0.06640098 Iteration 40 RMS(Cart)= 0.00000080 RMS(Int)= 0.06640133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4211 estimate D2E/DX2 ! ! R2 R(1,7) 1.4073 estimate D2E/DX2 ! ! R3 R(1,8) 1.2166 estimate D2E/DX2 ! ! R4 R(1,20) 1.2389 estimate D2E/DX2 ! ! R5 R(2,3) 1.4401 estimate D2E/DX2 ! ! R6 R(2,5) 1.0896 estimate D2E/DX2 ! ! R7 R(2,10) 2.0 Frozen ! ! R8 R(3,4) 1.4373 estimate D2E/DX2 ! ! R9 R(3,6) 1.0938 estimate D2E/DX2 ! ! R10 R(3,13) 2.0 Frozen ! ! R11 R(4,7) 1.4095 estimate D2E/DX2 ! ! R12 R(4,9) 1.2165 estimate D2E/DX2 ! ! R13 R(4,23) 1.2823 estimate D2E/DX2 ! ! R14 R(5,10) 1.658 estimate D2E/DX2 ! ! R15 R(6,13) 1.7223 estimate D2E/DX2 ! ! R16 R(10,11) 1.3233 estimate D2E/DX2 ! ! R17 R(10,14) 1.1011 estimate D2E/DX2 ! ! R18 R(10,18) 1.5113 estimate D2E/DX2 ! ! R19 R(11,12) 1.4091 estimate D2E/DX2 ! ! R20 R(11,15) 1.1007 estimate D2E/DX2 ! ! R21 R(12,13) 1.33 estimate D2E/DX2 ! ! R22 R(12,16) 1.1007 estimate D2E/DX2 ! ! R23 R(13,17) 1.1011 estimate D2E/DX2 ! ! R24 R(13,21) 1.5332 estimate D2E/DX2 ! ! R25 R(18,19) 1.1258 estimate D2E/DX2 ! ! R26 R(18,20) 1.124 estimate D2E/DX2 ! ! R27 R(18,21) 1.47 estimate D2E/DX2 ! ! R28 R(21,22) 1.1257 estimate D2E/DX2 ! ! R29 R(21,23) 1.1181 estimate D2E/DX2 ! ! A1 A(2,1,7) 110.3635 estimate D2E/DX2 ! ! A2 A(2,1,8) 132.6478 estimate D2E/DX2 ! ! A3 A(2,1,20) 79.8334 estimate D2E/DX2 ! ! A4 A(7,1,8) 116.9394 estimate D2E/DX2 ! ! A5 A(7,1,20) 100.0741 estimate D2E/DX2 ! ! A6 A(8,1,20) 89.8155 estimate D2E/DX2 ! ! A7 A(1,2,3) 105.8764 estimate D2E/DX2 ! ! A8 A(1,2,5) 122.423 estimate D2E/DX2 ! ! A9 A(3,2,5) 131.5064 estimate D2E/DX2 ! ! A10 A(2,3,4) 107.9216 estimate D2E/DX2 ! ! A11 A(2,3,6) 131.18 estimate D2E/DX2 ! ! A12 A(4,3,6) 120.7778 estimate D2E/DX2 ! ! A13 A(3,4,7) 108.2248 estimate D2E/DX2 ! ! A14 A(3,4,9) 134.7219 estimate D2E/DX2 ! ! A15 A(3,4,23) 77.6936 estimate D2E/DX2 ! ! A16 A(7,4,9) 117.0121 estimate D2E/DX2 ! ! A17 A(7,4,23) 86.4936 estimate D2E/DX2 ! ! A18 A(9,4,23) 102.447 estimate D2E/DX2 ! ! A19 A(1,7,4) 107.4687 estimate D2E/DX2 ! ! A20 A(2,10,11) 109.4995 Frozen ! ! A21 A(11,10,14) 113.4606 estimate D2E/DX2 ! ! A22 A(11,10,18) 138.4431 estimate D2E/DX2 ! ! A23 A(14,10,18) 107.5947 estimate D2E/DX2 ! ! A24 A(10,11,12) 113.0457 estimate D2E/DX2 ! ! A25 A(10,11,15) 125.6916 estimate D2E/DX2 ! ! A26 A(12,11,15) 121.1827 estimate D2E/DX2 ! ! A27 A(11,12,13) 113.7076 estimate D2E/DX2 ! ! A28 A(11,12,16) 120.843 estimate D2E/DX2 ! ! A29 A(13,12,16) 125.3586 estimate D2E/DX2 ! ! A30 A(3,13,12) 109.4999 Frozen ! ! A31 A(12,13,17) 114.8512 estimate D2E/DX2 ! ! A32 A(12,13,21) 135.7364 estimate D2E/DX2 ! ! A33 A(17,13,21) 108.9773 estimate D2E/DX2 ! ! A34 A(10,18,19) 107.9374 estimate D2E/DX2 ! ! A35 A(10,18,20) 116.9356 estimate D2E/DX2 ! ! A36 A(10,18,21) 108.0809 estimate D2E/DX2 ! ! A37 A(19,18,20) 100.4406 estimate D2E/DX2 ! ! A38 A(19,18,21) 113.2687 estimate D2E/DX2 ! ! A39 A(20,18,21) 110.1607 estimate D2E/DX2 ! ! A40 A(1,20,18) 134.1483 estimate D2E/DX2 ! ! A41 A(13,21,18) 109.9396 estimate D2E/DX2 ! ! A42 A(13,21,22) 107.0717 estimate D2E/DX2 ! ! A43 A(13,21,23) 116.9268 estimate D2E/DX2 ! ! A44 A(18,21,22) 113.0466 estimate D2E/DX2 ! ! A45 A(18,21,23) 108.0246 estimate D2E/DX2 ! ! A46 A(22,21,23) 101.7269 estimate D2E/DX2 ! ! A47 A(4,23,21) 138.9604 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -2.5156 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -177.9867 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.8148 estimate D2E/DX2 ! ! D4 D(8,1,2,5) 4.7141 estimate D2E/DX2 ! ! D5 D(20,1,2,3) -99.5808 estimate D2E/DX2 ! ! D6 D(20,1,2,5) 84.9481 estimate D2E/DX2 ! ! D7 D(2,1,7,4) 3.8802 estimate D2E/DX2 ! ! D8 D(8,1,7,4) -178.3479 estimate D2E/DX2 ! ! D9 D(20,1,7,4) 86.6831 estimate D2E/DX2 ! ! D10 D(2,1,20,18) 18.4522 estimate D2E/DX2 ! ! D11 D(7,1,20,18) -90.6468 estimate D2E/DX2 ! ! D12 D(8,1,20,18) 151.9936 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.2058 estimate D2E/DX2 ! ! D14 D(1,2,3,6) -175.7231 estimate D2E/DX2 ! ! D15 D(5,2,3,4) 175.0995 estimate D2E/DX2 ! ! D16 D(5,2,3,6) -0.8294 estimate D2E/DX2 ! ! D17 D(2,3,4,7) 2.1409 estimate D2E/DX2 ! ! D18 D(2,3,4,9) 179.6431 estimate D2E/DX2 ! ! D19 D(2,3,4,23) 84.2242 estimate D2E/DX2 ! ! D20 D(6,3,4,7) 178.5752 estimate D2E/DX2 ! ! D21 D(6,3,4,9) -3.9226 estimate D2E/DX2 ! ! D22 D(6,3,4,23) -99.3415 estimate D2E/DX2 ! ! D23 D(3,4,7,1) -3.657 estimate D2E/DX2 ! ! D24 D(9,4,7,1) 178.3349 estimate D2E/DX2 ! ! D25 D(23,4,7,1) -79.4756 estimate D2E/DX2 ! ! D26 D(3,4,23,21) -0.7538 estimate D2E/DX2 ! ! D27 D(7,4,23,21) 108.7621 estimate D2E/DX2 ! ! D28 D(9,4,23,21) -134.3364 estimate D2E/DX2 ! ! D29 D(14,10,11,12) 179.7873 estimate D2E/DX2 ! ! D30 D(14,10,11,15) 3.0271 estimate D2E/DX2 ! ! D31 D(18,10,11,12) -9.7067 estimate D2E/DX2 ! ! D32 D(18,10,11,15) 173.5331 estimate D2E/DX2 ! ! D33 D(11,10,18,19) -113.2511 estimate D2E/DX2 ! ! D34 D(11,10,18,20) 134.5308 estimate D2E/DX2 ! ! D35 D(11,10,18,21) 9.6017 estimate D2E/DX2 ! ! D36 D(14,10,18,19) 57.6154 estimate D2E/DX2 ! ! D37 D(14,10,18,20) -54.6027 estimate D2E/DX2 ! ! D38 D(14,10,18,21) -179.5318 estimate D2E/DX2 ! ! D39 D(10,11,12,13) -0.2121 estimate D2E/DX2 ! ! D40 D(10,11,12,16) -176.9264 estimate D2E/DX2 ! ! D41 D(15,11,12,13) 176.7124 estimate D2E/DX2 ! ! D42 D(15,11,12,16) -0.002 estimate D2E/DX2 ! ! D43 D(11,12,13,17) -179.2759 estimate D2E/DX2 ! ! D44 D(11,12,13,21) 9.3548 estimate D2E/DX2 ! ! D45 D(16,12,13,17) -2.735 estimate D2E/DX2 ! ! D46 D(16,12,13,21) -174.1044 estimate D2E/DX2 ! ! D47 D(12,13,21,18) -8.8991 estimate D2E/DX2 ! ! D48 D(12,13,21,22) 114.2657 estimate D2E/DX2 ! ! D49 D(12,13,21,23) -132.5026 estimate D2E/DX2 ! ! D50 D(17,13,21,18) 179.38 estimate D2E/DX2 ! ! D51 D(17,13,21,22) -57.4552 estimate D2E/DX2 ! ! D52 D(17,13,21,23) 55.7764 estimate D2E/DX2 ! ! D53 D(10,18,20,1) -62.9393 estimate D2E/DX2 ! ! D54 D(19,18,20,1) -179.3561 estimate D2E/DX2 ! ! D55 D(21,18,20,1) 60.9368 estimate D2E/DX2 ! ! D56 D(10,18,21,13) -0.1692 estimate D2E/DX2 ! ! D57 D(10,18,21,22) -119.7542 estimate D2E/DX2 ! ! D58 D(10,18,21,23) 128.4864 estimate D2E/DX2 ! ! D59 D(19,18,21,13) 119.3724 estimate D2E/DX2 ! ! D60 D(19,18,21,22) -0.2127 estimate D2E/DX2 ! ! D61 D(19,18,21,23) -111.9721 estimate D2E/DX2 ! ! D62 D(20,18,21,13) -129.0343 estimate D2E/DX2 ! ! D63 D(20,18,21,22) 111.3807 estimate D2E/DX2 ! ! D64 D(20,18,21,23) -0.3787 estimate D2E/DX2 ! ! D65 D(13,21,23,4) 43.5254 estimate D2E/DX2 ! ! D66 D(18,21,23,4) -81.0515 estimate D2E/DX2 ! ! D67 D(22,21,23,4) 159.7389 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 1.682442 -0.966332 2.229788 2 6 0 0.358584 -0.614963 1.851032 3 6 0 0.315087 0.824435 1.860266 4 6 0 1.615863 1.303804 2.239824 5 1 0 -0.419996 -1.359862 1.689459 6 1 0 -0.511836 1.521048 1.694861 7 8 0 2.462607 0.190437 2.413397 8 8 0 2.242075 -2.037008 2.372886 9 8 0 2.111636 2.404176 2.392709 10 6 0 -0.274236 -1.198539 0.045767 11 6 0 -1.475158 -0.693304 -0.185956 12 6 0 -1.485415 0.715571 -0.211202 13 6 0 -0.292961 1.262988 0.006094 14 1 0 -0.259065 -2.299270 0.070637 15 1 0 -2.404702 -1.272099 -0.297854 16 1 0 -2.426548 1.270772 -0.343889 17 1 0 -0.281706 2.364031 0.002877 18 6 0 1.156634 -0.719883 0.132008 19 1 0 1.726361 -1.173608 -0.726466 20 1 0 1.766335 -1.091369 1.000083 21 6 0 1.148073 0.749937 0.111035 22 1 0 1.716738 1.181567 -0.759304 23 1 0 1.752409 1.111847 0.979298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421097 0.000000 3 C 2.283212 1.440085 0.000000 4 C 2.271135 2.326710 1.437316 0.000000 5 H 2.206143 1.089571 2.310990 3.397461 0.000000 6 H 3.359771 2.311831 1.093814 2.207099 2.882378 7 O 1.407296 2.322033 2.306458 1.409500 3.352149 8 O 1.216558 2.417040 3.487682 3.401599 2.830587 9 O 3.401628 3.532960 2.450850 1.216545 4.590392 10 C 2.941505 2.000000 2.780671 3.827281 1.658009 11 C 3.985072 2.741909 3.113765 4.407637 2.252742 12 C 4.338496 3.069766 2.746751 3.996433 3.009161 13 C 3.717109 2.712011 2.000001 2.938507 3.119165 14 H 3.195013 2.527486 3.645540 4.604658 1.878556 15 H 4.815310 3.561641 4.055883 5.407405 2.810013 16 H 5.339687 4.016297 3.545995 4.797682 3.883425 17 H 4.461875 3.563713 2.485238 3.119099 4.090361 18 C 2.176670 1.898140 2.465765 2.957886 2.306727 19 H 2.963837 2.970925 3.560204 3.866349 3.237010 20 H 1.238889 1.712554 2.552713 2.701195 2.308109 21 C 2.778533 2.348155 1.938872 2.248852 3.066188 22 H 3.680940 3.447602 2.992376 3.003312 4.125643 23 H 2.426407 2.384228 1.710147 1.282348 3.366454 6 7 8 9 10 6 H 0.000000 7 O 3.336784 0.000000 8 O 4.550111 2.238702 0.000000 9 O 2.854735 2.241484 4.443144 0.000000 10 C 3.189375 3.876239 3.528503 4.917324 0.000000 11 C 3.060852 4.800377 4.708613 5.395274 1.323319 12 C 2.286859 4.769818 5.305506 4.750844 2.279651 13 C 1.722334 3.812955 4.787284 3.574959 2.461918 14 H 4.158945 4.369744 3.409522 5.756271 1.101116 15 H 3.918612 5.760259 5.413915 6.414938 2.159253 16 H 2.808071 5.716082 6.333903 5.419289 3.298755 17 H 1.904308 4.250455 5.599604 3.382454 3.562836 18 C 3.201261 2.781903 2.816831 3.972725 1.511270 19 H 4.258347 3.501631 3.258436 4.762167 2.144610 20 H 3.535181 2.031078 1.733537 3.778555 2.255245 21 C 2.420416 2.709596 3.752316 2.978422 2.413251 22 H 3.332374 3.406566 4.521706 3.403807 3.205780 23 H 2.409623 1.846623 3.478096 1.948561 3.211955 11 12 13 14 15 11 C 0.000000 12 C 1.409139 0.000000 13 C 2.293807 1.329973 0.000000 14 H 2.030726 3.266900 3.563004 0.000000 15 H 1.100717 2.191673 3.313382 2.407202 0.000000 16 H 2.188077 1.100721 2.162116 4.197025 2.543382 17 H 3.287443 2.052356 1.101105 4.663848 4.221255 18 C 2.651063 3.026342 2.459462 2.121895 3.629440 19 H 3.282159 3.761649 3.248278 2.417521 4.154406 20 H 3.474539 3.912304 3.282028 2.534786 4.372053 21 C 3.008735 2.653352 1.533236 3.358472 4.108288 22 H 3.745940 3.281974 2.152058 4.087644 4.818681 23 H 3.877315 3.472439 2.270134 4.062932 4.959424 16 17 18 19 20 16 H 0.000000 17 H 2.432244 0.000000 18 C 4.126546 3.405293 0.000000 19 H 4.834048 4.132695 1.125803 0.000000 20 H 4.996623 4.138681 1.123963 1.728968 0.000000 21 C 3.640899 2.158996 1.469994 2.176201 2.136132 22 H 4.165015 2.443955 2.173400 2.355424 2.874742 23 H 4.386316 2.580501 2.104301 2.851949 2.203358 21 22 23 21 C 0.000000 22 H 1.125689 0.000000 23 H 1.118071 1.740365 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 1.300565 1.151471 -0.300755 2 6 0 0.057785 0.689589 -0.812302 3 6 0 0.137866 -0.748238 -0.803043 4 6 0 1.425641 -1.116134 -0.281347 5 1 0 -0.706858 1.367767 -1.189875 6 1 0 -0.558416 -1.510670 -1.164039 7 8 0 2.111099 0.063410 0.072931 8 8 0 1.745969 2.265435 -0.098979 9 8 0 1.990633 -2.170807 -0.061277 10 6 0 -1.598675 1.180482 0.195253 11 6 0 -2.642736 0.578186 -0.350957 12 6 0 -2.560326 -0.827427 -0.294984 13 6 0 -1.452573 -1.275305 0.289068 14 1 0 -1.654281 2.279339 0.151913 15 1 0 -3.482101 1.080211 -0.855947 16 1 0 -3.336255 -1.457043 -0.756617 17 1 0 -1.362882 -2.371920 0.331779 18 6 0 -0.390919 0.816663 1.027658 19 1 0 -0.511420 1.293443 2.040374 20 1 0 0.595205 1.254319 0.712526 21 6 0 -0.299949 -0.649463 1.083166 22 1 0 -0.361978 -1.055479 2.131250 23 1 0 0.737309 -0.943201 0.786693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4487983 0.9321401 0.6602560 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 487.1441921120 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.417580504698 A.U. after 18 cycles Convg = 0.4913D-08 -V/T = 1.0088 ********************************************************************** 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 -- -1.72983 -1.49357 -1.49034 -1.38585 -1.29133 Alpha occ. eigenvalues -- -1.23517 -1.15203 -1.04063 -0.91705 -0.88664 Alpha occ. eigenvalues -- -0.84574 -0.81120 -0.72915 -0.68819 -0.68280 Alpha occ. eigenvalues -- -0.67467 -0.63638 -0.60716 -0.60087 -0.58543 Alpha occ. eigenvalues -- -0.56742 -0.56704 -0.56134 -0.51969 -0.50791 Alpha occ. eigenvalues -- -0.47717 -0.46976 -0.45450 -0.44181 -0.43927 Alpha occ. eigenvalues -- -0.43719 -0.42880 -0.35481 -0.33568 Alpha virt. eigenvalues -- -0.04353 -0.01359 0.01555 0.02772 0.05279 Alpha virt. eigenvalues -- 0.06196 0.07736 0.08419 0.09317 0.09613 Alpha virt. eigenvalues -- 0.10595 0.11412 0.12161 0.12648 0.13153 Alpha virt. eigenvalues -- 0.13439 0.13804 0.13953 0.14029 0.14698 Alpha virt. eigenvalues -- 0.15455 0.15599 0.17962 0.17980 0.18124 Alpha virt. eigenvalues -- 0.19366 0.21290 0.21576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.633421 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.235942 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.226507 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.643889 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.774445 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.782852 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 6.276677 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.295071 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.275445 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.137805 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.155405 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155851 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 4.140618 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.888618 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843761 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845877 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.884123 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.176198 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 0.876278 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.845655 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.149217 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.884246 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.872099 Mulliken atomic charges: 1 1 C 0.366579 2 C -0.235942 3 C -0.226507 4 C 0.356111 5 H 0.225555 6 H 0.217148 7 O -0.276677 8 O -0.295071 9 O -0.275445 10 C -0.137805 11 C -0.155405 12 C -0.155851 13 C -0.140618 14 H 0.111382 15 H 0.156239 16 H 0.154123 17 H 0.115877 18 C -0.176198 19 H 0.123722 20 H 0.154345 21 C -0.149217 22 H 0.115754 23 H 0.127901 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366579 2 C -0.010387 3 C -0.009359 4 C 0.356111 7 O -0.276677 8 O -0.295071 9 O -0.275445 10 C -0.026423 11 C 0.000834 12 C -0.001728 13 C -0.024741 18 C 0.101869 21 C 0.094438 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0370 Y= -0.1941 Z= -0.4044 Tot= 5.0569 N-N= 4.871441921120D+02 E-N=-8.736510484230D+02 KE=-4.770926408789D+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 0.049761161 -0.009148480 0.138728140 2 6 -0.115724147 0.085793205 0.138737855 3 6 -0.106129979 -0.065152623 0.121156265 4 6 0.029214708 0.029249833 0.109354810 5 1 -0.016732924 -0.006767228 0.048423646 6 1 -0.012465971 0.003393765 0.041319021 7 8 0.037322509 -0.008763869 0.050339226 8 8 0.036289499 -0.057925192 0.053490798 9 8 0.015460312 0.034444642 0.025639928 10 6 0.042435789 -0.103137183 -0.048194688 11 6 -0.040369749 0.011784586 -0.020546979 12 6 -0.034393167 -0.004052551 -0.017924404 13 6 0.047066605 0.081785084 -0.045969954 14 1 0.002600451 -0.017102806 -0.003515374 15 1 0.003959722 -0.001652166 -0.000070409 16 1 0.003919579 0.002125331 -0.000257264 17 1 0.003399628 0.013292315 -0.005304090 18 6 -0.009083595 -0.013632223 -0.165823239 19 1 -0.000615060 0.001707973 -0.006756980 20 1 0.032584462 -0.019304501 -0.130461927 21 6 -0.005352003 0.025067531 -0.164108330 22 1 -0.000876916 -0.000909230 -0.005543366 23 1 0.037729085 0.018903787 -0.112712685 ------------------------------------------------------------------- Cartesian Forces: Max 0.165823239 RMS 0.059253449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.222369723 RMS 0.039501979 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 --- 0.00910 0.01181 0.01265 0.01473 0.01985 Eigenvalues --- 0.02426 0.02452 0.02626 0.02756 0.03061 Eigenvalues --- 0.03227 0.03521 0.04385 0.04485 0.04798 Eigenvalues --- 0.05516 0.05659 0.07024 0.07185 0.08028 Eigenvalues --- 0.10020 0.12279 0.13754 0.14871 0.15860 Eigenvalues --- 0.15898 0.15939 0.15960 0.15983 0.16006 Eigenvalues --- 0.17262 0.17925 0.18699 0.19676 0.20726 Eigenvalues --- 0.21028 0.24371 0.24979 0.27686 0.29088 Eigenvalues --- 0.30982 0.30994 0.31706 0.32603 0.33559 Eigenvalues --- 0.33560 0.33603 0.33603 0.34335 0.34482 Eigenvalues --- 0.34862 0.38512 0.41377 0.42436 0.42557 Eigenvalues --- 0.53385 0.59608 0.96925 0.969301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-2.88952173D-01 EMin= 9.10131114D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.03747004 RMS(Int)= 0.00061540 Iteration 2 RMS(Cart)= 0.00064021 RMS(Int)= 0.00028266 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00028266 Iteration 1 RMS(Cart)= 0.00013027 RMS(Int)= 0.00005862 Iteration 2 RMS(Cart)= 0.00005240 RMS(Int)= 0.00006471 Iteration 3 RMS(Cart)= 0.00002494 RMS(Int)= 0.00007015 Iteration 4 RMS(Cart)= 0.00001414 RMS(Int)= 0.00007327 Iteration 5 RMS(Cart)= 0.00000916 RMS(Int)= 0.00007523 Iteration 6 RMS(Cart)= 0.00000643 RMS(Int)= 0.00007659 Iteration 7 RMS(Cart)= 0.00000471 RMS(Int)= 0.00007759 Iteration 8 RMS(Cart)= 0.00000353 RMS(Int)= 0.00007836 Iteration 9 RMS(Cart)= 0.00000268 RMS(Int)= 0.00007895 Iteration 10 RMS(Cart)= 0.00000204 RMS(Int)= 0.00007941 Iteration 11 RMS(Cart)= 0.00000156 RMS(Int)= 0.00007977 Iteration 12 RMS(Cart)= 0.00000119 RMS(Int)= 0.00008004 Iteration 13 RMS(Cart)= 0.00000092 RMS(Int)= 0.00008025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68548 0.13040 0.00000 0.08329 0.08287 2.76835 R2 2.65940 0.03041 0.00000 0.01883 0.01858 2.67798 R3 2.29896 0.07396 0.00000 0.02872 0.02872 2.32769 R4 2.34116 0.22237 0.00000 0.17662 0.17688 2.51804 R5 2.72137 -0.01274 0.00000 0.02361 0.02345 2.74482 R6 2.05899 0.01102 0.00000 0.00775 0.00774 2.06674 R7 3.77945 0.08052 0.00000 0.00000 0.00000 3.77946 R8 2.71613 0.10584 0.00000 0.06699 0.06635 2.78248 R9 2.06701 0.00201 0.00000 0.00320 0.00317 2.07018 R10 3.77945 0.07015 0.00000 0.00000 0.00000 3.77945 R11 2.66357 0.04514 0.00000 0.02775 0.02766 2.69123 R12 2.29894 0.04068 0.00000 0.01580 0.01580 2.31473 R13 2.42329 0.19594 0.00000 0.15711 0.15702 2.58030 R14 3.13318 0.09149 0.00000 0.05344 0.05417 3.18735 R15 3.25474 0.07708 0.00000 0.03742 0.03786 3.29260 R16 2.50071 0.06436 0.00000 0.03187 0.03180 2.53251 R17 2.08081 0.01705 0.00000 0.01334 0.01334 2.09415 R18 2.85589 -0.00427 0.00000 -0.00375 -0.00315 2.85274 R19 2.66289 0.05918 0.00000 0.02856 0.02858 2.69147 R20 2.08005 -0.00247 0.00000 -0.00193 -0.00193 2.07812 R21 2.51329 0.05420 0.00000 0.02584 0.02593 2.53922 R22 2.08006 -0.00225 0.00000 -0.00176 -0.00176 2.07830 R23 2.08079 0.01334 0.00000 0.01044 0.01044 2.09122 R24 2.89740 -0.01256 0.00000 -0.00875 -0.00825 2.88915 R25 2.12746 0.00415 0.00000 0.00339 0.00339 2.13085 R26 2.12398 0.07698 0.00000 0.05298 0.05336 2.17734 R27 2.77789 0.05795 0.00000 0.02438 0.02474 2.80263 R28 2.12724 0.00349 0.00000 0.00285 0.00285 2.13009 R29 2.11285 0.06553 0.00000 0.03915 0.03967 2.15252 A1 1.92621 -0.00708 0.00000 0.00235 0.00202 1.92823 A2 2.31514 0.01821 0.00000 0.01083 0.01064 2.32578 A3 1.39336 0.01463 0.00000 -0.00474 -0.00500 1.38836 A4 2.04098 -0.00988 0.00000 -0.01150 -0.01180 2.02918 A5 1.74662 -0.00197 0.00000 0.00210 0.00209 1.74871 A6 1.56758 0.01563 0.00000 0.03814 0.03811 1.60569 A7 1.84789 0.00416 0.00000 -0.00468 -0.00436 1.84354 A8 2.13668 0.01401 0.00000 0.00731 0.00727 2.14395 A9 2.29522 -0.01694 0.00000 -0.00377 -0.00412 2.29110 A10 1.88359 -0.00092 0.00000 -0.00582 -0.00583 1.87775 A11 2.28952 -0.01452 0.00000 -0.00179 -0.00195 2.28757 A12 2.10797 0.01629 0.00000 0.00650 0.00654 2.11451 A13 1.88888 0.00371 0.00000 0.00801 0.00791 1.89679 A14 2.35134 0.00367 0.00000 -0.00047 -0.00068 2.35066 A15 1.35601 0.03039 0.00000 0.01105 0.01022 1.36623 A16 2.04225 -0.00632 0.00000 -0.00619 -0.00652 2.03573 A17 1.50960 0.01671 0.00000 0.02537 0.02554 1.53514 A18 1.78804 -0.01793 0.00000 0.00051 0.00088 1.78892 A19 1.87568 0.00188 0.00000 0.00148 0.00140 1.87709 A20 1.91113 -0.07904 0.00000 0.00000 0.00000 1.91113 A21 1.98026 0.02495 0.00000 -0.00121 -0.00156 1.97870 A22 2.41629 -0.04756 0.00000 -0.00126 -0.00225 2.41404 A23 1.87788 0.02038 0.00000 -0.00507 -0.00535 1.87253 A24 1.97302 0.01652 0.00000 -0.00808 -0.00877 1.96425 A25 2.19373 -0.01171 0.00000 0.00022 0.00034 2.19408 A26 2.11504 -0.00520 0.00000 0.00637 0.00654 2.12157 A27 1.98457 0.01529 0.00000 -0.01098 -0.01157 1.97300 A28 2.10911 -0.00440 0.00000 0.00793 0.00792 2.11703 A29 2.18792 -0.01143 0.00000 0.00109 0.00110 2.18902 A30 1.91113 -0.07817 0.00000 0.00000 -0.00001 1.91113 A31 2.00453 0.02089 0.00000 -0.00366 -0.00412 2.00041 A32 2.36905 -0.03676 0.00000 0.00632 0.00542 2.37447 A33 1.90201 0.01405 0.00000 -0.00983 -0.01018 1.89183 A34 1.88386 0.01058 0.00000 0.01389 0.01388 1.89774 A35 2.04091 -0.05303 0.00000 -0.03840 -0.03816 2.00275 A36 1.88637 0.02438 0.00000 -0.00085 -0.00133 1.88504 A37 1.75302 0.01948 0.00000 0.00501 0.00490 1.75792 A38 1.97691 -0.00579 0.00000 0.01278 0.01279 1.98970 A39 1.92267 0.00249 0.00000 0.00892 0.00868 1.93135 A40 2.34133 -0.01292 0.00000 -0.01006 -0.00961 2.33172 A41 1.91881 0.02234 0.00000 -0.00379 -0.00489 1.91392 A42 1.86875 0.00714 0.00000 0.01251 0.01262 1.88138 A43 2.04076 -0.04355 0.00000 -0.02691 -0.02663 2.01413 A44 1.97304 -0.00030 0.00000 0.01952 0.01969 1.99272 A45 1.88539 -0.00720 0.00000 -0.00543 -0.00524 1.88015 A46 1.77547 0.02076 0.00000 0.00657 0.00621 1.78168 A47 2.42532 -0.02598 0.00000 -0.02182 -0.02124 2.40408 D1 -0.04391 0.01212 0.00000 0.00930 0.00921 -0.03469 D2 -3.10645 -0.00118 0.00000 0.02288 0.02258 -3.08387 D3 -3.13836 -0.02170 0.00000 -0.03616 -0.03622 3.10860 D4 0.08228 -0.03499 0.00000 -0.02258 -0.02286 0.05942 D5 -1.73801 0.00814 0.00000 0.00903 0.00901 -1.72901 D6 1.48262 -0.00516 0.00000 0.02261 0.02237 1.50500 D7 0.06772 -0.02259 0.00000 -0.01711 -0.01692 0.05080 D8 -3.11276 0.00615 0.00000 0.02100 0.02059 -3.09217 D9 1.51291 -0.00849 0.00000 -0.02116 -0.02129 1.49161 D10 0.32205 -0.00596 0.00000 0.00536 0.00499 0.32704 D11 -1.58209 -0.00081 0.00000 0.00383 0.00383 -1.57826 D12 2.65279 0.00634 0.00000 0.00780 0.00769 2.66048 D13 0.00359 0.00246 0.00000 0.00186 0.00178 0.00537 D14 -3.06695 -0.01283 0.00000 0.02030 0.02000 -3.04695 D15 3.05606 0.01959 0.00000 -0.01275 -0.01243 3.04363 D16 -0.01448 0.00431 0.00000 0.00569 0.00578 -0.00870 D17 0.03736 -0.01614 0.00000 -0.01237 -0.01218 0.02519 D18 3.13536 0.01585 0.00000 0.02861 0.02849 -3.11933 D19 1.46999 0.01204 0.00000 0.01706 0.01722 1.48721 D20 3.11672 -0.00416 0.00000 -0.02885 -0.02856 3.08816 D21 -0.06846 0.02783 0.00000 0.01213 0.01211 -0.05636 D22 -1.73384 0.02402 0.00000 0.00058 0.00083 -1.73301 D23 -0.06383 0.02302 0.00000 0.01760 0.01744 -0.04639 D24 3.11253 -0.00272 0.00000 -0.01517 -0.01500 3.09753 D25 -1.38711 -0.01467 0.00000 -0.00199 -0.00146 -1.38857 D26 -0.01316 0.00523 0.00000 -0.00751 -0.00763 -0.02078 D27 1.89826 0.00051 0.00000 -0.00723 -0.00698 1.89127 D28 -2.34461 -0.00313 0.00000 -0.00805 -0.00791 -2.35252 D29 3.13788 -0.00414 0.00000 -0.01006 -0.00982 3.12806 D30 0.05283 0.00384 0.00000 0.01993 0.02009 0.07292 D31 -0.16941 -0.02113 0.00000 -0.08138 -0.08107 -0.25048 D32 3.02872 -0.01315 0.00000 -0.05139 -0.05115 2.97757 D33 -1.97660 0.00801 0.00000 0.05806 0.05797 -1.91864 D34 2.34801 0.00595 0.00000 0.06372 0.06390 2.41191 D35 0.16758 0.02186 0.00000 0.08131 0.08119 0.24877 D36 1.00558 -0.00763 0.00000 -0.01033 -0.01025 0.99532 D37 -0.95300 -0.00968 0.00000 -0.00466 -0.00432 -0.95731 D38 -3.13342 0.00623 0.00000 0.01293 0.01297 -3.12045 D39 -0.00370 -0.00123 0.00000 -0.00536 -0.00501 -0.00872 D40 -3.08795 0.00883 0.00000 0.03010 0.03022 -3.05773 D41 3.08421 -0.00908 0.00000 -0.03402 -0.03371 3.05050 D42 -0.00003 0.00098 0.00000 0.00143 0.00152 0.00149 D43 -3.12895 0.00806 0.00000 0.01664 0.01617 -3.11278 D44 0.16327 0.02364 0.00000 0.08839 0.08831 0.25158 D45 -0.04774 -0.00220 0.00000 -0.02046 -0.02054 -0.06828 D46 -3.03870 0.01338 0.00000 0.05130 0.05159 -2.98711 D47 -0.15532 -0.02193 0.00000 -0.08448 -0.08467 -0.23999 D48 1.99431 -0.00427 0.00000 -0.05497 -0.05532 1.93899 D49 -2.31261 0.00253 0.00000 -0.05306 -0.05386 -2.36647 D50 3.13077 -0.00769 0.00000 -0.01593 -0.01589 3.11488 D51 -1.00278 0.00997 0.00000 0.01358 0.01346 -0.98932 D52 0.97348 0.01677 0.00000 0.01549 0.01492 0.98840 D53 -1.09850 0.01504 0.00000 0.03050 0.03043 -1.06807 D54 -3.13035 0.01369 0.00000 0.02796 0.02786 -3.10249 D55 1.06355 0.00899 0.00000 0.00691 0.00672 1.07027 D56 -0.00295 -0.00130 0.00000 0.00105 0.00089 -0.00206 D57 -2.09011 -0.02571 0.00000 -0.02506 -0.02503 -2.11514 D58 2.24251 -0.04634 0.00000 -0.03994 -0.03976 2.20275 D59 2.08344 0.02492 0.00000 0.02578 0.02556 2.10900 D60 -0.00371 0.00051 0.00000 -0.00034 -0.00036 -0.00407 D61 -1.95428 -0.02012 0.00000 -0.01521 -0.01510 -1.96938 D62 -2.25207 0.04705 0.00000 0.04457 0.04444 -2.20763 D63 1.94396 0.02264 0.00000 0.01846 0.01852 1.96248 D64 -0.00661 0.00201 0.00000 0.00358 0.00379 -0.00282 D65 0.75966 -0.00468 0.00000 -0.02073 -0.02080 0.73886 D66 -1.41462 0.00375 0.00000 0.00900 0.00896 -1.40565 D67 2.78797 -0.00304 0.00000 -0.01403 -0.01420 2.77377 Item Value Threshold Converged? Maximum Force 0.172326 0.000450 NO RMS Force 0.031798 0.000300 NO Maximum Displacement 0.176688 0.001800 NO RMS Displacement 0.037423 0.001200 NO Predicted change in Energy=-1.292173D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.694595 -0.980889 2.275402 2 6 0 0.331791 -0.626640 1.871238 3 6 0 0.288110 0.825197 1.872882 4 6 0 1.620917 1.309961 2.268699 5 1 0 -0.453751 -1.371822 1.717162 6 1 0 -0.543243 1.520387 1.712658 7 8 0 2.472831 0.186989 2.472021 8 8 0 2.266058 -2.055217 2.466385 9 8 0 2.117829 2.415467 2.445688 10 6 0 -0.265810 -1.197754 0.050054 11 6 0 -1.483898 -0.697264 -0.198455 12 6 0 -1.493445 0.726649 -0.228539 13 6 0 -0.285696 1.265868 0.008327 14 1 0 -0.245280 -2.305018 0.090050 15 1 0 -2.411322 -1.281081 -0.289962 16 1 0 -2.431381 1.289387 -0.343177 17 1 0 -0.269055 2.372315 0.019469 18 6 0 1.166618 -0.721573 0.067570 19 1 0 1.714700 -1.190382 -0.799205 20 1 0 1.793331 -1.110180 0.952880 21 6 0 1.157066 0.761299 0.044284 22 1 0 1.701845 1.212702 -0.833227 23 1 0 1.780413 1.125973 0.925148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464949 0.000000 3 C 2.324257 1.452495 0.000000 4 C 2.292044 2.360136 1.472427 0.000000 5 H 2.253853 1.093669 2.324113 3.435171 0.000000 6 H 3.403084 2.323910 1.095494 2.244337 2.893597 7 O 1.417127 2.367907 2.353569 1.424136 3.400675 8 O 1.231758 2.477181 3.544195 3.432158 2.902711 9 O 3.426858 3.574121 2.490971 1.224904 4.635443 10 C 2.973616 2.000001 2.778823 3.843274 1.686674 11 C 4.037726 2.754150 3.122233 4.444736 2.277240 12 C 4.398750 3.093855 2.756740 4.034315 3.044716 13 C 3.756207 2.726410 2.000001 2.957431 3.147344 14 H 3.208145 2.514477 3.641599 4.614897 1.887275 15 H 4.850749 3.552991 4.049844 5.433157 2.805150 16 H 5.388394 4.026153 3.538646 4.821145 3.903595 17 H 4.493232 3.575443 2.477729 3.124040 4.115196 18 C 2.284848 1.989765 2.534448 3.029602 2.401994 19 H 3.081801 3.059658 3.638374 3.958857 3.326741 20 H 1.332489 1.792565 2.618736 2.760106 2.387878 21 C 2.881327 2.438281 2.025571 2.337565 3.153326 22 H 3.804664 3.546034 3.077634 3.104506 4.222659 23 H 2.503880 2.462772 1.793219 1.365438 3.443510 6 7 8 9 10 6 H 0.000000 7 O 3.383975 0.000000 8 O 4.609255 2.251727 0.000000 9 O 2.901690 2.256730 4.473188 0.000000 10 C 3.198361 3.909423 3.603367 4.947338 0.000000 11 C 3.074925 4.854797 4.796623 5.445459 1.340145 12 C 2.302423 4.828623 5.397709 4.800510 2.299572 13 C 1.742370 3.852692 4.856244 3.610988 2.464056 14 H 4.165977 4.389990 3.466438 5.780683 1.108176 15 H 3.917707 5.799891 5.484034 6.454569 2.173886 16 H 2.800872 5.761243 6.414511 5.453543 3.321175 17 H 1.915163 4.278855 5.658378 3.403765 3.570202 18 C 3.264403 2.883239 2.956636 4.049848 1.509604 19 H 4.330824 3.629440 3.422867 4.867647 2.154928 20 H 3.599545 2.110013 1.845878 3.842389 2.250072 21 C 2.500147 2.820457 3.876752 3.070191 2.421260 22 H 3.408316 3.545585 4.678149 3.517239 3.234525 23 H 2.484977 1.937512 3.568086 2.022050 3.217534 11 12 13 14 15 11 C 0.000000 12 C 1.424263 0.000000 13 C 2.309185 1.343697 0.000000 14 H 2.049948 3.293998 3.572050 0.000000 15 H 1.099696 2.208449 3.330798 2.425819 0.000000 16 H 2.205776 1.099791 2.174414 4.229241 2.571097 17 H 3.308421 2.066121 1.106628 4.677927 4.246452 18 C 2.663944 3.043183 2.462244 2.121617 3.639029 19 H 3.291671 3.780590 3.269076 2.423780 4.158319 20 H 3.498043 3.946212 3.295472 2.515562 4.387821 21 C 3.026718 2.664741 1.528870 3.372087 4.125098 22 H 3.768271 3.288126 2.159018 4.125299 4.840685 23 H 3.904152 3.494081 2.264715 4.070936 4.984079 16 17 18 19 20 16 H 0.000000 17 H 2.445383 0.000000 18 C 4.142254 3.411102 0.000000 19 H 4.852546 4.159126 1.127597 0.000000 20 H 5.028507 4.153609 1.152198 1.755682 0.000000 21 C 3.647733 2.151699 1.483086 2.198065 2.175503 22 H 4.162882 2.440541 2.199847 2.403360 2.931609 23 H 4.401654 2.563970 2.127348 2.888462 2.236362 21 22 23 21 C 0.000000 22 H 1.127198 0.000000 23 H 1.139065 1.762265 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 1.348512 1.150331 -0.292521 2 6 0 0.061979 0.702588 -0.831440 3 6 0 0.118166 -0.748798 -0.823302 4 6 0 1.427621 -1.140284 -0.275482 5 1 0 -0.687864 1.393286 -1.227400 6 1 0 -0.582762 -1.498328 -1.206725 7 8 0 2.145481 0.038211 0.076639 8 8 0 1.844903 2.262235 -0.106797 9 8 0 1.991040 -2.208418 -0.070450 10 6 0 -1.585721 1.199882 0.187280 11 6 0 -2.653125 0.618371 -0.377061 12 6 0 -2.592333 -0.803584 -0.323489 13 6 0 -1.476616 -1.260372 0.269844 14 1 0 -1.612377 2.306773 0.141040 15 1 0 -3.463145 1.140232 -0.907023 16 1 0 -3.354893 -1.426861 -0.812945 17 1 0 -1.388975 -2.363114 0.299932 18 6 0 -0.438941 0.816105 1.090892 19 1 0 -0.592097 1.302248 2.096716 20 1 0 0.580967 1.260494 0.791114 21 6 0 -0.370246 -0.664552 1.140697 22 1 0 -0.476398 -1.097009 2.176210 23 1 0 0.690372 -0.972083 0.861441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4117019 0.9009172 0.6453997 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 482.1951634558 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) = 0.299788870623 A.U. after 16 cycles Convg = 0.6352D-08 -V/T = 1.0063 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 0.030353879 -0.013501789 0.094528904 2 6 -0.064742811 0.089103206 0.126899996 3 6 -0.062494125 -0.072240145 0.112029682 4 6 0.015087107 0.013819698 0.076981979 5 1 -0.010119308 -0.003194515 0.045633858 6 1 -0.008415367 0.001379699 0.040272840 7 8 0.003719283 -0.004677486 0.028706749 8 8 0.007583033 -0.009672089 0.031170679 9 8 0.002647381 0.006268425 0.015436859 10 6 0.031005273 -0.093408790 -0.045358293 11 6 -0.021460123 0.026169689 -0.016085409 12 6 -0.019071728 -0.021105845 -0.012717119 13 6 0.038889296 0.076154240 -0.043815650 14 1 0.001239127 -0.011840258 -0.003022999 15 1 0.004605924 -0.000948719 -0.000297712 16 1 0.004512722 0.001247987 -0.000542785 17 1 0.001993783 0.009706229 -0.004647999 18 6 0.003408041 -0.010568157 -0.123549785 19 1 -0.002540004 0.004262434 -0.004279966 20 1 0.018812633 -0.009710992 -0.102643021 21 6 0.002750212 0.014917965 -0.121266373 22 1 -0.002434071 -0.004066443 -0.003432672 23 1 0.024669844 0.011905659 -0.090001765 ------------------------------------------------------------------- Cartesian Forces: Max 0.126899996 RMS 0.046054659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.161747880 RMS 0.028988035 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= -1.18D-01 DEPred=-1.29D-01 R= 9.12D-01 SS= 1.41D+00 RLast= 3.95D-01 DXNew= 5.0454D-01 1.1852D+00 Trust test= 9.12D-01 RLast= 3.95D-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)= 0.06147178 RMS(Int)= 0.01556506 Iteration 2 RMS(Cart)= 0.01961329 RMS(Int)= 0.00165754 Iteration 3 RMS(Cart)= 0.00016433 RMS(Int)= 0.00165406 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00165406 Iteration 1 RMS(Cart)= 0.00076707 RMS(Int)= 0.00030985 Iteration 2 RMS(Cart)= 0.00029333 RMS(Int)= 0.00034137 Iteration 3 RMS(Cart)= 0.00013522 RMS(Int)= 0.00036861 Iteration 4 RMS(Cart)= 0.00007526 RMS(Int)= 0.00038407 Iteration 5 RMS(Cart)= 0.00004823 RMS(Int)= 0.00039382 Iteration 6 RMS(Cart)= 0.00003366 RMS(Int)= 0.00040066 Iteration 7 RMS(Cart)= 0.00002457 RMS(Int)= 0.00040577 Iteration 8 RMS(Cart)= 0.00001835 RMS(Int)= 0.00040969 Iteration 9 RMS(Cart)= 0.00001385 RMS(Int)= 0.00041272 Iteration 10 RMS(Cart)= 0.00001052 RMS(Int)= 0.00041507 Iteration 11 RMS(Cart)= 0.00000801 RMS(Int)= 0.00041689 Iteration 12 RMS(Cart)= 0.00000611 RMS(Int)= 0.00041830 Iteration 13 RMS(Cart)= 0.00000466 RMS(Int)= 0.00041939 Iteration 14 RMS(Cart)= 0.00000356 RMS(Int)= 0.00042022 Iteration 15 RMS(Cart)= 0.00000272 RMS(Int)= 0.00042087 Iteration 16 RMS(Cart)= 0.00000208 RMS(Int)= 0.00042136 Iteration 17 RMS(Cart)= 0.00000159 RMS(Int)= 0.00042174 Iteration 18 RMS(Cart)= 0.00000121 RMS(Int)= 0.00042203 Iteration 19 RMS(Cart)= 0.00000093 RMS(Int)= 0.00042225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76835 0.06663 0.16574 0.00000 0.16353 2.93188 R2 2.67798 0.00331 0.03715 0.00000 0.03583 2.71381 R3 2.32769 0.01679 0.05745 0.00000 0.05745 2.38513 R4 2.51804 0.16175 0.35376 0.00000 0.35482 2.87286 R5 2.74482 -0.03952 0.04690 0.00000 0.04609 2.79091 R6 2.06674 0.00214 0.01549 0.00000 0.01519 2.08193 R7 3.77946 0.06865 0.00000 0.00000 0.00000 3.77946 R8 2.78248 0.05464 0.13270 0.00000 0.12933 2.91182 R9 2.07018 -0.00298 0.00635 0.00000 0.00614 2.07632 R10 3.77945 0.05913 0.00000 0.00000 0.00000 3.77946 R11 2.69123 0.01081 0.05532 0.00000 0.05474 2.74597 R12 2.31473 0.00896 0.03159 0.00000 0.03159 2.34633 R13 2.58030 0.14449 0.31403 0.00000 0.31336 2.89366 R14 3.18735 0.07865 0.10834 0.00000 0.11257 3.29992 R15 3.29260 0.07038 0.07573 0.00000 0.07785 3.37046 R16 2.53251 0.04093 0.06359 0.00000 0.06292 2.59543 R17 2.09415 0.01174 0.02668 0.00000 0.02668 2.12083 R18 2.85274 -0.00381 -0.00630 0.00000 -0.00355 2.84919 R19 2.69147 0.03322 0.05716 0.00000 0.05720 2.74867 R20 2.07812 -0.00336 -0.00386 0.00000 -0.00386 2.07426 R21 2.53922 0.03597 0.05187 0.00000 0.05257 2.59179 R22 2.07830 -0.00315 -0.00352 0.00000 -0.00352 2.07479 R23 2.09122 0.00969 0.02088 0.00000 0.02088 2.11210 R24 2.88915 -0.01196 -0.01650 0.00000 -0.01354 2.87561 R25 2.13085 0.00028 0.00678 0.00000 0.00678 2.13763 R26 2.17734 0.03684 0.10671 0.00000 0.10856 2.28590 R27 2.80263 0.03716 0.04948 0.00000 0.05146 2.85408 R28 2.13009 -0.00013 0.00570 0.00000 0.00570 2.13580 R29 2.15252 0.03371 0.07935 0.00000 0.08207 2.23459 A1 1.92823 -0.00656 0.00404 0.00000 0.00231 1.93054 A2 2.32578 0.01216 0.02129 0.00000 0.02009 2.34587 A3 1.38836 0.02233 -0.01000 0.00000 -0.01172 1.37663 A4 2.02918 -0.00557 -0.02361 0.00000 -0.02531 2.00387 A5 1.74871 -0.00291 0.00418 0.00000 0.00412 1.75284 A6 1.60569 0.00267 0.07622 0.00000 0.07610 1.68178 A7 1.84354 0.00602 -0.00871 0.00000 -0.00698 1.83655 A8 2.14395 0.00872 0.01453 0.00000 0.01435 2.15830 A9 2.29110 -0.01348 -0.00825 0.00000 -0.01015 2.28095 A10 1.87775 0.00050 -0.01167 0.00000 -0.01180 1.86595 A11 2.28757 -0.01165 -0.00390 0.00000 -0.00464 2.28294 A12 2.11451 0.01210 0.01308 0.00000 0.01318 2.12769 A13 1.89679 0.00057 0.01582 0.00000 0.01533 1.91212 A14 2.35066 0.00349 -0.00135 0.00000 -0.00255 2.34812 A15 1.36623 0.03216 0.02045 0.00000 0.01551 1.38175 A16 2.03573 -0.00400 -0.01303 0.00000 -0.01497 2.02076 A17 1.53514 0.00770 0.05109 0.00000 0.05208 1.58722 A18 1.78892 -0.01800 0.00177 0.00000 0.00406 1.79299 A19 1.87709 0.00059 0.00281 0.00000 0.00235 1.87944 A20 1.91113 -0.06516 0.00000 0.00000 0.00000 1.91112 A21 1.97870 0.02483 -0.00313 0.00000 -0.00555 1.97315 A22 2.41404 -0.05036 -0.00449 0.00000 -0.01029 2.40376 A23 1.87253 0.02245 -0.01070 0.00000 -0.01238 1.86015 A24 1.96425 0.01988 -0.01755 0.00000 -0.02163 1.94262 A25 2.19408 -0.01306 0.00069 0.00000 0.00128 2.19536 A26 2.12157 -0.00729 0.01307 0.00000 0.01412 2.13570 A27 1.97300 0.01891 -0.02314 0.00000 -0.02617 1.94683 A28 2.11703 -0.00688 0.01584 0.00000 0.01550 2.13253 A29 2.18902 -0.01263 0.00220 0.00000 0.00213 2.19114 A30 1.91113 -0.06542 -0.00002 0.00000 0.00000 1.91113 A31 2.00041 0.02158 -0.00824 0.00000 -0.01075 1.98966 A32 2.37447 -0.04137 0.01085 0.00000 0.00442 2.37889 A33 1.89183 0.01711 -0.02037 0.00000 -0.02195 1.86988 A34 1.89774 0.00753 0.02775 0.00000 0.02778 1.92552 A35 2.00275 -0.04579 -0.07632 0.00000 -0.07478 1.92797 A36 1.88504 0.02406 -0.00266 0.00000 -0.00571 1.87932 A37 1.75792 0.01890 0.00979 0.00000 0.00898 1.76690 A38 1.98970 -0.00662 0.02558 0.00000 0.02567 2.01537 A39 1.93135 -0.00081 0.01737 0.00000 0.01612 1.94747 A40 2.33172 -0.01054 -0.01922 0.00000 -0.01658 2.31514 A41 1.91392 0.02075 -0.00979 0.00000 -0.01587 1.89805 A42 1.88138 0.00541 0.02524 0.00000 0.02597 1.90734 A43 2.01413 -0.03874 -0.05326 0.00000 -0.05169 1.96243 A44 1.99272 -0.00260 0.03937 0.00000 0.04024 2.03296 A45 1.88015 -0.00549 -0.01048 0.00000 -0.00958 1.87057 A46 1.78168 0.01861 0.01243 0.00000 0.01037 1.79206 A47 2.40408 -0.02112 -0.04248 0.00000 -0.03907 2.36501 D1 -0.03469 0.01158 0.01843 0.00000 0.01778 -0.01691 D2 -3.08387 -0.00013 0.04516 0.00000 0.04336 -3.04051 D3 3.10860 -0.01585 -0.07245 0.00000 -0.07278 3.03582 D4 0.05942 -0.02755 -0.04572 0.00000 -0.04720 0.01222 D5 -1.72901 0.00590 0.01801 0.00000 0.01783 -1.71118 D6 1.50500 -0.00580 0.04474 0.00000 0.04340 1.54840 D7 0.05080 -0.01997 -0.03384 0.00000 -0.03256 0.01824 D8 -3.09217 0.00232 0.04118 0.00000 0.03872 -3.05345 D9 1.49161 0.00215 -0.04258 0.00000 -0.04341 1.44820 D10 0.32704 -0.00652 0.00998 0.00000 0.00792 0.33497 D11 -1.57826 -0.00301 0.00766 0.00000 0.00760 -1.57066 D12 2.66048 0.00249 0.01537 0.00000 0.01464 2.67512 D13 0.00537 0.00086 0.00357 0.00000 0.00324 0.00862 D14 -3.04695 -0.01255 0.04000 0.00000 0.03840 -3.00855 D15 3.04363 0.01577 -0.02487 0.00000 -0.02299 3.02063 D16 -0.00870 0.00236 0.01156 0.00000 0.01216 0.00346 D17 0.02519 -0.01291 -0.02436 0.00000 -0.02330 0.00189 D18 -3.11933 0.01250 0.05699 0.00000 0.05622 -3.06311 D19 1.48721 0.00696 0.03443 0.00000 0.03524 1.52244 D20 3.08816 -0.00249 -0.05713 0.00000 -0.05557 3.03259 D21 -0.05636 0.02292 0.02421 0.00000 0.02395 -0.03241 D22 -1.73301 0.01738 0.00166 0.00000 0.00297 -1.73004 D23 -0.04639 0.01981 0.03487 0.00000 0.03387 -0.01252 D24 3.09753 -0.00041 -0.03001 0.00000 -0.02906 3.06847 D25 -1.38857 -0.01701 -0.00292 0.00000 0.00011 -1.38846 D26 -0.02078 0.00711 -0.01525 0.00000 -0.01593 -0.03671 D27 1.89127 0.00231 -0.01397 0.00000 -0.01271 1.87856 D28 -2.35252 -0.00132 -0.01582 0.00000 -0.01491 -2.36743 D29 3.12806 -0.00340 -0.01965 0.00000 -0.01821 3.10984 D30 0.07292 0.00292 0.04017 0.00000 0.04108 0.11400 D31 -0.25048 -0.01750 -0.16213 0.00000 -0.16012 -0.41060 D32 2.97757 -0.01117 -0.10231 0.00000 -0.10084 2.87673 D33 -1.91864 0.00591 0.11593 0.00000 0.11539 -1.80325 D34 2.41191 0.00308 0.12781 0.00000 0.12896 2.54087 D35 0.24877 0.01765 0.16238 0.00000 0.16153 0.41030 D36 0.99532 -0.00674 -0.02051 0.00000 -0.01998 0.97534 D37 -0.95731 -0.00957 -0.00863 0.00000 -0.00641 -0.96373 D38 -3.12045 0.00500 0.02594 0.00000 0.02615 -3.09430 D39 -0.00872 -0.00026 -0.01003 0.00000 -0.00801 -0.01672 D40 -3.05773 0.00700 0.06044 0.00000 0.06112 -2.99661 D41 3.05050 -0.00669 -0.06742 0.00000 -0.06557 2.98493 D42 0.00149 0.00057 0.00305 0.00000 0.00355 0.00504 D43 -3.11278 0.00527 0.03234 0.00000 0.02973 -3.08306 D44 0.25158 0.01908 0.17661 0.00000 0.17586 0.42744 D45 -0.06828 -0.00188 -0.04109 0.00000 -0.04144 -0.10972 D46 -2.98711 0.01194 0.10318 0.00000 0.10470 -2.88241 D47 -0.23999 -0.01764 -0.16935 0.00000 -0.16998 -0.40997 D48 1.93899 -0.00402 -0.11064 0.00000 -0.11245 1.82654 D49 -2.36647 0.00110 -0.10773 0.00000 -0.11219 -2.47866 D50 3.11488 -0.00535 -0.03178 0.00000 -0.03131 3.08357 D51 -0.98932 0.00828 0.02693 0.00000 0.02621 -0.96311 D52 0.98840 0.01340 0.02984 0.00000 0.02647 1.01487 D53 -1.06807 0.00951 0.06086 0.00000 0.06064 -1.00743 D54 -3.10249 0.00930 0.05573 0.00000 0.05514 -3.04735 D55 1.07027 0.00688 0.01344 0.00000 0.01227 1.08254 D56 -0.00206 -0.00130 0.00178 0.00000 0.00081 -0.00126 D57 -2.11514 -0.02185 -0.05006 0.00000 -0.04974 -2.16488 D58 2.20275 -0.03976 -0.07953 0.00000 -0.07834 2.12441 D59 2.10900 0.02117 0.05111 0.00000 0.04965 2.15865 D60 -0.00407 0.00061 -0.00073 0.00000 -0.00090 -0.00497 D61 -1.96938 -0.01729 -0.03019 0.00000 -0.02950 -1.99888 D62 -2.20763 0.04026 0.08888 0.00000 0.08792 -2.11971 D63 1.96248 0.01971 0.03704 0.00000 0.03737 1.99985 D64 -0.00282 0.00180 0.00757 0.00000 0.00877 0.00595 D65 0.73886 -0.00059 -0.04160 0.00000 -0.04217 0.69669 D66 -1.40565 0.00324 0.01792 0.00000 0.01757 -1.38809 D67 2.77377 -0.00067 -0.02839 0.00000 -0.02931 2.74447 Item Value Threshold Converged? Maximum Force 0.117623 0.000450 NO RMS Force 0.020877 0.000300 NO Maximum Displacement 0.355847 0.001800 NO RMS Displacement 0.074314 0.001200 NO Predicted change in Energy=-1.011166D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.717152 -1.011498 2.367068 2 6 0 0.279072 -0.649462 1.911042 3 6 0 0.236773 0.826748 1.896717 4 6 0 1.632423 1.319324 2.325440 5 1 0 -0.522278 -1.392373 1.770749 6 1 0 -0.602599 1.519543 1.745979 7 8 0 2.491806 0.177382 2.588013 8 8 0 2.307454 -2.089393 2.654691 9 8 0 2.131418 2.433768 2.550480 10 6 0 -0.245433 -1.190552 0.058443 11 6 0 -1.499690 -0.706677 -0.222706 12 6 0 -1.508656 0.747300 -0.261861 13 6 0 -0.269039 1.266188 0.012294 14 1 0 -0.211704 -2.310191 0.127877 15 1 0 -2.420834 -1.301531 -0.272559 16 1 0 -2.439431 1.324531 -0.338749 17 1 0 -0.242159 2.382856 0.051388 18 6 0 1.183171 -0.723730 -0.061556 19 1 0 1.686733 -1.222448 -0.943192 20 1 0 1.845062 -1.146887 0.858269 21 6 0 1.171453 0.786291 -0.089023 22 1 0 1.667025 1.278014 -0.977845 23 1 0 1.835501 1.157172 0.816393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551484 0.000000 3 C 2.406637 1.476886 0.000000 4 C 2.332732 2.424748 1.540867 0.000000 5 H 2.348554 1.101708 2.348728 3.507665 0.000000 6 H 3.489006 2.347164 1.098742 2.317583 2.913129 7 O 1.436085 2.457265 2.446373 1.453105 3.495247 8 O 1.262157 2.596294 3.655971 3.490476 3.045418 9 O 3.474926 3.653269 2.568968 1.241622 4.721169 10 C 3.035382 2.000002 2.771512 3.868474 1.746243 11 C 4.141004 2.778516 3.139849 4.517506 2.323656 12 C 4.517795 3.141405 2.777102 4.109466 3.111695 13 C 3.831158 2.752343 2.000002 2.994833 3.197537 14 H 3.228167 2.485671 3.629093 4.626388 1.907322 15 H 4.916775 3.533101 4.037104 5.481548 2.790677 16 H 5.482304 4.043325 3.522381 4.865997 3.937896 17 H 4.552242 3.595129 2.460912 3.133125 4.157767 18 C 2.503230 2.171187 2.671046 3.173901 2.590942 19 H 3.317114 3.233647 3.790340 4.140955 3.503438 20 H 1.520252 1.951432 2.749583 2.877499 2.548957 21 C 3.092283 2.618777 2.195092 2.515203 3.327770 22 H 4.053741 3.739952 3.242278 3.303724 4.413477 23 H 2.668657 2.623863 1.957604 1.531260 3.601402 6 7 8 9 10 6 H 0.000000 7 O 3.476458 0.000000 8 O 4.724255 2.275236 0.000000 9 O 2.992972 2.285293 4.527785 0.000000 10 C 3.212470 3.970194 3.750419 4.999537 0.000000 11 C 3.104279 4.961224 4.968467 5.544178 1.373442 12 C 2.334249 4.944723 5.578153 4.899345 2.335294 13 C 1.783569 3.929643 4.988036 3.683454 2.457288 14 H 4.175874 4.421454 3.574870 5.819311 1.122297 15 H 3.916495 5.874018 5.616603 6.530315 2.203236 16 H 2.785332 5.847990 6.568750 5.520029 3.361107 17 H 1.935682 4.332799 5.768771 3.447017 3.573417 18 C 3.389460 3.089457 3.241457 4.206151 1.507724 19 H 4.471152 3.882921 3.752553 5.076555 2.176592 20 H 3.726785 2.272440 2.080687 3.970727 2.238704 21 C 2.655590 3.046412 4.133766 3.256178 2.436642 22 H 3.553695 3.821910 4.994486 3.741725 3.290168 23 H 2.634346 2.128230 3.760620 2.173551 3.227473 11 12 13 14 15 11 C 0.000000 12 C 1.454532 0.000000 13 C 2.337076 1.371516 0.000000 14 H 2.086402 3.343984 3.578706 0.000000 15 H 1.097654 2.242742 3.362223 2.461301 0.000000 16 H 2.241068 1.097930 2.199372 4.288557 2.626962 17 H 3.346898 2.092172 1.117675 4.693769 4.292584 18 C 2.687751 3.074083 2.464578 2.120948 3.656123 19 H 3.307327 3.815053 3.306253 2.436070 4.162705 20 H 3.542549 4.011241 3.317835 2.473264 4.415943 21 C 3.062978 2.685960 1.521705 3.398289 4.158992 22 H 3.812783 3.298369 2.174594 4.198506 4.884882 23 H 3.959440 3.537515 2.255560 4.085059 5.034623 16 17 18 19 20 16 H 0.000000 17 H 2.469871 0.000000 18 C 4.170787 3.419825 0.000000 19 H 4.886480 4.208091 1.131183 0.000000 20 H 5.088973 4.179310 1.209644 1.809983 0.000000 21 C 3.659311 2.137063 1.510316 2.242799 2.255723 22 H 4.156151 2.434128 2.254036 2.500779 3.046827 23 H 4.431412 2.530653 2.175804 2.963252 2.304459 21 22 23 21 C 0.000000 22 H 1.130215 0.000000 23 H 1.182493 1.806177 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 -1.442856 -1.149029 -0.270536 2 6 0 -0.073766 -0.729849 -0.868015 3 6 0 -0.084464 0.746991 -0.863642 4 6 0 -1.433744 1.183666 -0.261121 5 1 0 0.647493 -1.441625 -1.300359 6 1 0 0.621752 1.471379 -1.292309 7 8 0 -2.212789 0.008368 0.089986 8 8 0 -2.038221 -2.250937 -0.114388 9 8 0 -1.996388 2.276566 -0.086117 10 6 0 1.558731 -1.228976 0.174019 11 6 0 2.670196 -0.696808 -0.432433 12 6 0 2.651542 0.756917 -0.387757 13 6 0 1.520409 1.227401 0.228877 14 1 0 1.527071 -2.349868 0.127685 15 1 0 3.416856 -1.257425 -1.009541 16 1 0 3.381993 1.368215 -0.933841 17 1 0 1.435175 2.341812 0.233323 18 6 0 0.546594 -0.812509 1.211018 19 1 0 0.765403 -1.318225 2.198919 20 1 0 -0.541612 -1.270468 0.947732 21 6 0 0.520348 0.697177 1.245896 22 1 0 0.715046 1.181559 2.248319 23 1 0 -0.587940 1.032779 1.006398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3454167 0.8420389 0.6173252 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 473.0378435041 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) = 0.180070831173 A.U. after 21 cycles Convg = 0.5472D-08 -V/T = 1.0038 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 0.012862338 -0.023606855 0.049692818 2 6 0.004400557 0.088476698 0.091290932 3 6 0.002552322 -0.078956195 0.082513188 4 6 -0.000435996 -0.000953232 0.041421835 5 1 0.000160398 0.002507760 0.043535269 6 1 -0.002110637 -0.001569722 0.040370580 7 8 -0.045822713 -0.000227363 -0.004731703 8 8 -0.036921577 0.063208504 -0.010054447 9 8 -0.018525284 -0.040780370 -0.003255839 10 6 0.016503850 -0.079340798 -0.036448058 11 6 0.008022400 0.058094493 -0.007783424 12 6 0.005298503 -0.057069569 -0.002159929 13 6 0.027653555 0.069078699 -0.036127590 14 1 -0.001160473 -0.002064447 -0.002708099 15 1 0.005650054 0.000350621 -0.001064598 16 1 0.005475631 -0.000301176 -0.001410659 17 1 -0.000594048 0.003054464 -0.003708882 18 6 0.016340828 -0.003564430 -0.052592901 19 1 -0.005638372 0.009000710 0.000636166 20 1 -0.003141213 0.006719707 -0.072725165 21 6 0.011891275 -0.001986252 -0.050103140 22 1 -0.004926241 -0.009858670 0.000616159 23 1 0.002464844 -0.000212580 -0.065202514 ------------------------------------------------------------------- Cartesian Forces: Max 0.091290932 RMS 0.034983053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.078158719 RMS 0.021233511 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 --- 0.01029 0.01250 0.01329 0.01533 0.01981 Eigenvalues --- 0.02444 0.02466 0.02711 0.02801 0.03140 Eigenvalues --- 0.03252 0.03543 0.04242 0.04402 0.05053 Eigenvalues --- 0.05731 0.06090 0.07250 0.07410 0.08299 Eigenvalues --- 0.10879 0.12372 0.14911 0.15238 0.15426 Eigenvalues --- 0.15480 0.15687 0.15731 0.15894 0.16064 Eigenvalues --- 0.17395 0.18012 0.18311 0.19575 0.20565 Eigenvalues --- 0.20791 0.24228 0.25723 0.27689 0.29148 Eigenvalues --- 0.30987 0.31005 0.32258 0.33007 0.33516 Eigenvalues --- 0.33560 0.33602 0.33603 0.34345 0.34857 Eigenvalues --- 0.35196 0.38985 0.42310 0.42624 0.50633 Eigenvalues --- 0.52814 0.58838 0.96920 1.020071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.58184171D-01 EMin= 1.02905367D-02 Quartic linear search produced a step of 0.65563. Iteration 1 RMS(Cart)= 0.08184752 RMS(Int)= 0.01949480 Iteration 2 RMS(Cart)= 0.01801502 RMS(Int)= 0.00451038 Iteration 3 RMS(Cart)= 0.00036416 RMS(Int)= 0.00450288 Iteration 4 RMS(Cart)= 0.00000255 RMS(Int)= 0.00450288 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00450288 Iteration 1 RMS(Cart)= 0.00148603 RMS(Int)= 0.00185140 Iteration 2 RMS(Cart)= 0.00121354 RMS(Int)= 0.00202245 Iteration 3 RMS(Cart)= 0.00093509 RMS(Int)= 0.00232763 Iteration 4 RMS(Cart)= 0.00070230 RMS(Int)= 0.00261784 Iteration 5 RMS(Cart)= 0.00052213 RMS(Int)= 0.00285689 Iteration 6 RMS(Cart)= 0.00038666 RMS(Int)= 0.00304376 Iteration 7 RMS(Cart)= 0.00028592 RMS(Int)= 0.00318644 Iteration 8 RMS(Cart)= 0.00021131 RMS(Int)= 0.00329403 Iteration 9 RMS(Cart)= 0.00015615 RMS(Int)= 0.00337460 Iteration 10 RMS(Cart)= 0.00011538 RMS(Int)= 0.00343467 Iteration 11 RMS(Cart)= 0.00008525 RMS(Int)= 0.00347934 Iteration 12 RMS(Cart)= 0.00006300 RMS(Int)= 0.00351248 Iteration 13 RMS(Cart)= 0.00004655 RMS(Int)= 0.00353705 Iteration 14 RMS(Cart)= 0.00003440 RMS(Int)= 0.00355524 Iteration 15 RMS(Cart)= 0.00002542 RMS(Int)= 0.00356870 Iteration 16 RMS(Cart)= 0.00001879 RMS(Int)= 0.00357866 Iteration 17 RMS(Cart)= 0.00001389 RMS(Int)= 0.00358602 Iteration 18 RMS(Cart)= 0.00001026 RMS(Int)= 0.00359147 Iteration 19 RMS(Cart)= 0.00000759 RMS(Int)= 0.00359549 Iteration 20 RMS(Cart)= 0.00000561 RMS(Int)= 0.00359846 Iteration 21 RMS(Cart)= 0.00000414 RMS(Int)= 0.00360066 Iteration 22 RMS(Cart)= 0.00000306 RMS(Int)= 0.00360228 Iteration 23 RMS(Cart)= 0.00000227 RMS(Int)= 0.00360348 Iteration 24 RMS(Cart)= 0.00000167 RMS(Int)= 0.00360437 Iteration 25 RMS(Cart)= 0.00000124 RMS(Int)= 0.00360503 Iteration 26 RMS(Cart)= 0.00000092 RMS(Int)= 0.00360551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93188 -0.02224 0.10721 -0.11810 -0.00713 2.92475 R2 2.71381 -0.03819 0.02349 -0.09567 -0.07167 2.64214 R3 2.38513 -0.07354 0.03766 -0.10339 -0.06573 2.31940 R4 2.87286 0.07816 0.23263 0.07934 0.32443 3.19729 R5 2.79091 -0.07620 0.03022 -0.14026 -0.12452 2.66639 R6 2.08193 -0.01118 0.00996 -0.03025 -0.02316 2.05876 R7 3.77946 0.04374 0.00000 0.00000 0.00000 3.77945 R8 2.91182 -0.01938 0.08479 -0.10369 -0.01638 2.89544 R9 2.07632 -0.01039 0.00402 -0.02299 -0.02183 2.05449 R10 3.77946 0.03569 0.00000 0.00000 0.00000 3.77945 R11 2.74597 -0.04024 0.03589 -0.10678 -0.06994 2.67604 R12 2.34633 -0.04464 0.02071 -0.06190 -0.04119 2.30514 R13 2.89366 0.07284 0.20545 0.09447 0.31047 3.20414 R14 3.29992 0.05601 0.07380 0.13581 0.22702 3.52694 R15 3.37046 0.05528 0.05104 0.14834 0.21452 3.58497 R16 2.59543 0.00439 0.04125 -0.02154 0.02164 2.61707 R17 2.12083 0.00186 0.01749 -0.00503 0.01246 2.13330 R18 2.84919 -0.00813 -0.00233 -0.01062 -0.01673 2.83245 R19 2.74867 -0.01531 0.03750 -0.07199 -0.02830 2.72037 R20 2.07426 -0.00488 -0.00253 -0.01087 -0.01340 2.06087 R21 2.59179 0.00703 0.03447 -0.01449 0.02283 2.61462 R22 2.07479 -0.00470 -0.00230 -0.01054 -0.01284 2.06195 R23 2.11210 0.00291 0.01369 -0.00026 0.01343 2.12553 R24 2.87561 -0.01447 -0.00888 -0.02166 -0.03347 2.84214 R25 2.13763 -0.00697 0.00444 -0.02101 -0.01657 2.12106 R26 2.28590 -0.02384 0.07117 -0.10953 -0.03522 2.25068 R27 2.85408 0.00379 0.03374 -0.02850 0.01266 2.86674 R28 2.13580 -0.00693 0.00374 -0.02051 -0.01678 2.11902 R29 2.23459 -0.01632 0.05381 -0.08442 -0.02619 2.20840 A1 1.93054 -0.00494 0.00152 0.00107 -0.00146 1.92908 A2 2.34587 0.00318 0.01317 -0.00924 0.00062 2.34649 A3 1.37663 0.03000 -0.00769 0.08077 0.07962 1.45625 A4 2.00387 0.00059 -0.01659 0.00372 -0.01353 1.99034 A5 1.75284 -0.00363 0.00270 -0.01268 -0.01145 1.74139 A6 1.68178 -0.01306 0.04989 -0.02050 0.02432 1.70610 A7 1.83655 0.00603 -0.00458 0.00460 0.00333 1.83988 A8 2.15830 0.00086 0.00941 -0.01405 -0.00438 2.15391 A9 2.28095 -0.00603 -0.00665 0.00581 -0.00437 2.27658 A10 1.86595 0.00257 -0.00774 0.00478 -0.00126 1.86469 A11 2.28294 -0.00606 -0.00304 -0.00161 -0.00708 2.27586 A12 2.12769 0.00419 0.00864 -0.00693 0.00181 2.12950 A13 1.91212 -0.00327 0.01005 -0.00237 0.00521 1.91733 A14 2.34812 0.00278 -0.00167 -0.00011 -0.00480 2.34332 A15 1.38175 0.03267 0.01017 0.08070 0.09479 1.47653 A16 2.02076 -0.00043 -0.00981 -0.00103 -0.01174 2.00902 A17 1.58722 -0.00371 0.03414 -0.01876 0.01488 1.60211 A18 1.79299 -0.01697 0.00266 -0.01882 -0.01954 1.77345 A19 1.87944 -0.00013 0.00154 -0.00735 -0.00695 1.87249 A20 1.91112 -0.04223 0.00000 0.00000 0.00001 1.91113 A21 1.97315 0.02387 -0.00364 0.04096 0.03244 2.00559 A22 2.40376 -0.05403 -0.00674 -0.13768 -0.16293 2.24083 A23 1.86015 0.02522 -0.00812 0.05459 0.04100 1.90115 A24 1.94262 0.02510 -0.01418 0.04996 0.02580 1.96842 A25 2.19536 -0.01488 0.00084 -0.03288 -0.02970 2.16565 A26 2.13570 -0.01049 0.00926 -0.02294 -0.00935 2.12635 A27 1.94683 0.02476 -0.01716 0.04655 0.02041 1.96724 A28 2.13253 -0.01054 0.01016 -0.02275 -0.00970 2.12283 A29 2.19114 -0.01441 0.00139 -0.03090 -0.02754 2.16360 A30 1.91113 -0.04330 0.00000 0.00000 0.00001 1.91114 A31 1.98966 0.02232 -0.00705 0.03819 0.02662 2.01628 A32 2.37889 -0.04946 0.00290 -0.12940 -0.14764 2.23125 A33 1.86988 0.02252 -0.01439 0.04902 0.02971 1.89959 A34 1.92552 0.00252 0.01821 0.01150 0.03354 1.95906 A35 1.92797 -0.03257 -0.04903 -0.07447 -0.12716 1.80081 A36 1.87932 0.02243 -0.00375 0.03765 0.02700 1.90633 A37 1.76690 0.01658 0.00589 0.02673 0.03754 1.80443 A38 2.01537 -0.00865 0.01683 -0.00143 0.01100 2.02637 A39 1.94747 -0.00375 0.01057 -0.00732 0.00459 1.95206 A40 2.31514 -0.01066 -0.01087 -0.01999 -0.03537 2.27977 A41 1.89805 0.01897 -0.01040 0.03100 0.01144 1.90949 A42 1.90734 0.00223 0.01702 0.01244 0.03410 1.94144 A43 1.96243 -0.02926 -0.03389 -0.07038 -0.10812 1.85432 A44 2.03296 -0.00729 0.02638 -0.00362 0.01928 2.05224 A45 1.87057 -0.00278 -0.00628 -0.00157 -0.00485 1.86571 A46 1.79206 0.01490 0.00680 0.02488 0.03505 1.82710 A47 2.36501 -0.01670 -0.02561 -0.03349 -0.06193 2.30308 D1 -0.01691 0.00991 0.01166 0.02868 0.04237 0.02546 D2 -3.04051 0.00350 0.02843 0.05689 0.07980 -2.96071 D3 3.03582 -0.00790 -0.04772 -0.03888 -0.08605 2.94977 D4 0.01222 -0.01432 -0.03095 -0.01068 -0.04862 -0.03640 D5 -1.71118 0.00244 0.01169 0.01388 0.02599 -1.68519 D6 1.54840 -0.00397 0.02846 0.04209 0.06343 1.61183 D7 0.01824 -0.01515 -0.02135 -0.04040 -0.06437 -0.04612 D8 -3.05345 -0.00134 0.02539 0.01345 0.03506 -3.01839 D9 1.44820 0.01522 -0.02846 0.04221 0.01710 1.46530 D10 0.33497 -0.00652 0.00519 -0.00870 -0.00607 0.32890 D11 -1.57066 -0.00577 0.00498 -0.02184 -0.01641 -1.58707 D12 2.67512 -0.00217 0.00960 -0.01758 -0.00607 2.66905 D13 0.00862 -0.00096 0.00212 -0.00583 -0.00391 0.00471 D14 -3.00855 -0.00793 0.02517 0.02979 0.04637 -2.96218 D15 3.02063 0.00684 -0.01508 -0.03870 -0.04494 2.97570 D16 0.00346 -0.00012 0.00797 -0.00309 0.00534 0.00881 D17 0.00189 -0.00811 -0.01528 -0.01818 -0.03509 -0.03321 D18 -3.06311 0.00807 0.03686 0.04315 0.07892 -2.98419 D19 1.52244 0.00049 0.02310 -0.00850 0.01444 1.53688 D20 3.03259 -0.00278 -0.03643 -0.04957 -0.08096 2.95164 D21 -0.03241 0.01340 0.01570 0.01177 0.03305 0.00065 D22 -1.73004 0.00582 0.00195 -0.03988 -0.03142 -1.76146 D23 -0.01252 0.01428 0.02221 0.03624 0.06140 0.04889 D24 3.06847 0.00166 -0.01905 -0.01224 -0.02839 3.04008 D25 -1.38846 -0.01927 0.00008 -0.04290 -0.04452 -1.43298 D26 -0.03671 0.00852 -0.01044 0.00946 -0.00262 -0.03933 D27 1.87856 0.00425 -0.00834 0.00662 -0.00193 1.87663 D28 -2.36743 0.00060 -0.00978 -0.00183 -0.01289 -2.38032 D29 3.10984 -0.00132 -0.01194 -0.00783 -0.01818 3.09167 D30 0.11400 0.00122 0.02693 0.03777 0.06084 0.17484 D31 -0.41060 -0.01073 -0.10498 -0.15252 -0.24118 -0.65179 D32 2.87673 -0.00819 -0.06611 -0.10692 -0.16216 2.71457 D33 -1.80325 0.00302 0.07565 0.11624 0.17842 -1.62483 D34 2.54087 -0.00058 0.08455 0.11831 0.18626 2.72713 D35 0.41030 0.00954 0.10590 0.14862 0.23809 0.64839 D36 0.97534 -0.00496 -0.01310 -0.02137 -0.03241 0.94293 D37 -0.96373 -0.00855 -0.00420 -0.01930 -0.02457 -0.98829 D38 -3.09430 0.00156 0.01715 0.01101 0.02727 -3.06703 D39 -0.01672 0.00053 -0.00525 -0.00366 -0.00674 -0.02346 D40 -2.99661 0.00287 0.04007 0.04364 0.08061 -2.91600 D41 2.98493 -0.00248 -0.04299 -0.04871 -0.08582 2.89911 D42 0.00504 -0.00013 0.00233 -0.00141 0.00153 0.00657 D43 -3.08306 0.00084 0.01949 0.00680 0.02369 -3.05937 D44 0.42744 0.01073 0.11530 0.15617 0.25706 0.68450 D45 -0.10972 -0.00099 -0.02717 -0.04113 -0.06389 -0.17361 D46 -2.88241 0.00891 0.06864 0.10824 0.16949 -2.71292 D47 -0.40997 -0.00882 -0.11144 -0.14605 -0.24217 -0.65214 D48 1.82654 -0.00302 -0.07373 -0.11982 -0.18225 1.64430 D49 -2.47866 0.00010 -0.07356 -0.12140 -0.18171 -2.66037 D50 3.08357 -0.00051 -0.02053 -0.00486 -0.02348 3.06009 D51 -0.96311 0.00528 0.01719 0.02138 0.03644 -0.92666 D52 1.01487 0.00840 0.01736 0.01980 0.03698 1.05186 D53 -1.00743 0.00084 0.03976 0.02341 0.06628 -0.94115 D54 -3.04735 0.00276 0.03615 0.02706 0.06258 -2.98477 D55 1.08254 0.00486 0.00805 0.01624 0.02309 1.10563 D56 -0.00126 -0.00091 0.00053 -0.00243 -0.00284 -0.00410 D57 -2.16488 -0.01421 -0.03261 -0.04215 -0.07536 -2.24024 D58 2.12441 -0.02684 -0.05136 -0.07016 -0.12759 1.99682 D59 2.15865 0.01396 0.03255 0.04123 0.07340 2.23205 D60 -0.00497 0.00066 -0.00059 0.00151 0.00088 -0.00410 D61 -1.99888 -0.01197 -0.01934 -0.02649 -0.05135 -2.05023 D62 -2.11971 0.02698 0.05764 0.06953 0.13338 -1.98633 D63 1.99985 0.01368 0.02450 0.02981 0.06086 2.06071 D64 0.00595 0.00105 0.00575 0.00181 0.00863 0.01458 D65 0.69669 0.00546 -0.02765 0.00110 -0.03008 0.66661 D66 -1.38809 0.00112 0.01152 0.00534 0.01692 -1.37117 D67 2.74447 0.00309 -0.01921 -0.00262 -0.02187 2.72260 Item Value Threshold Converged? Maximum Force 0.073540 0.000450 NO RMS Force 0.016742 0.000300 NO Maximum Displacement 0.358340 0.001800 NO RMS Displacement 0.096524 0.001200 NO Predicted change in Energy=-1.168956D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674180 -0.986597 2.379505 2 6 0 0.215956 -0.622064 2.010574 3 6 0 0.176229 0.788180 1.987397 4 6 0 1.587300 1.277631 2.329384 5 1 0 -0.590670 -1.352637 1.960375 6 1 0 -0.669434 1.468236 1.921378 7 8 0 2.429886 0.170302 2.592446 8 8 0 2.244915 -2.023457 2.704517 9 8 0 2.072835 2.368401 2.579294 10 6 0 -0.185690 -1.216208 0.143579 11 6 0 -1.406599 -0.697390 -0.254093 12 6 0 -1.412254 0.741394 -0.300901 13 6 0 -0.205352 1.293412 0.090258 14 1 0 -0.155979 -2.340442 0.241611 15 1 0 -2.327646 -1.278399 -0.312653 16 1 0 -2.340798 1.307335 -0.390895 17 1 0 -0.182975 2.416337 0.150837 18 6 0 1.189163 -0.720687 -0.189360 19 1 0 1.616767 -1.229490 -1.093844 20 1 0 1.853725 -1.142687 0.704381 21 6 0 1.179999 0.796018 -0.218616 22 1 0 1.599246 1.300362 -1.128158 23 1 0 1.860418 1.156825 0.660336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547712 0.000000 3 C 2.355300 1.410994 0.000000 4 C 2.266448 2.364543 1.532201 0.000000 5 H 2.332210 1.089450 2.274194 3.434826 0.000000 6 H 3.424706 2.271833 1.087190 2.301228 2.822241 7 O 1.398160 2.422376 2.413882 1.416097 3.441310 8 O 1.227375 2.561666 3.563569 3.386792 3.007373 9 O 3.384502 3.565715 2.538613 1.219827 4.617731 10 C 2.917396 1.999999 2.747402 3.760382 1.866378 11 C 4.063333 2.786947 3.120342 4.420236 2.449276 12 C 4.438086 3.138949 2.785996 4.025329 3.189566 13 C 3.737879 2.744843 2.000000 2.868368 3.263032 14 H 3.122975 2.494071 3.598112 4.526397 2.029499 15 H 4.831923 3.506861 3.978740 5.370331 2.861687 16 H 5.390481 4.003327 3.501602 4.778154 3.958139 17 H 4.471683 3.584641 2.480499 3.029289 4.200691 18 C 2.627740 2.407607 2.835663 3.239732 2.861560 19 H 3.482305 3.459574 3.954768 4.243232 3.770437 20 H 1.691934 2.158582 2.861532 2.927380 2.756205 21 C 3.189382 2.812405 2.423655 2.624909 3.535531 22 H 4.188018 3.932029 3.463233 3.457637 4.623112 23 H 2.753994 2.773418 2.175657 1.695556 3.741034 6 7 8 9 10 6 H 0.000000 7 O 3.426478 0.000000 8 O 4.615047 2.204394 0.000000 9 O 2.960268 2.226949 4.397011 0.000000 10 C 3.255890 3.841952 3.621863 4.887030 0.000000 11 C 3.156901 4.855336 4.883173 5.434483 1.384895 12 C 2.453285 4.843516 5.481954 4.805051 2.352494 13 C 1.897086 3.803525 4.882600 3.541333 2.510264 14 H 4.194197 4.303134 3.454082 5.710130 1.128891 15 H 3.909548 5.759553 5.528720 6.405212 2.190888 16 H 2.857613 5.740435 6.457903 5.424761 3.361313 17 H 2.066484 4.222934 5.668130 3.314872 3.632553 18 C 3.563844 3.173595 3.344600 4.241320 1.498869 19 H 4.647151 4.026079 3.930967 5.161857 2.186377 20 H 3.829404 2.370799 2.220209 3.986357 2.116393 21 C 2.907207 3.139396 4.198593 3.331342 2.458728 22 H 3.804571 3.976165 5.114104 3.887183 3.337130 23 H 2.843828 2.242893 3.800093 2.279350 3.175671 11 12 13 14 15 11 C 0.000000 12 C 1.439556 0.000000 13 C 2.350502 1.383597 0.000000 14 H 2.123533 3.371982 3.637340 0.000000 15 H 1.090564 2.217576 3.358672 2.480178 0.000000 16 H 2.215934 1.091138 2.189025 4.298811 2.586951 17 H 3.369943 2.126177 1.124780 4.757722 4.297152 18 C 2.596673 2.986217 2.465655 2.149127 3.562890 19 H 3.182617 3.699745 3.329753 2.481992 4.021324 20 H 3.427342 3.902175 3.248311 2.384887 4.305420 21 C 2.986974 2.594134 1.503996 3.440062 4.076227 22 H 3.713503 3.172685 2.177420 4.267615 4.768180 23 H 3.866225 3.436123 2.147337 4.058580 4.941347 16 17 18 19 20 16 H 0.000000 17 H 2.485872 0.000000 18 C 4.076041 3.440845 0.000000 19 H 4.753098 4.252100 1.122416 0.000000 20 H 4.979584 4.137778 1.191008 1.815847 0.000000 21 C 3.561901 2.149332 1.517015 2.249327 2.250423 22 H 4.008435 2.461206 2.265866 2.530146 3.064547 23 H 4.333354 2.453857 2.167400 2.971702 2.299943 21 22 23 21 C 0.000000 22 H 1.121338 0.000000 23 H 1.168635 1.813153 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 -1.435749 -1.118146 -0.224795 2 6 0 -0.139152 -0.706537 -0.962918 3 6 0 -0.137909 0.704454 -0.960445 4 6 0 -1.408156 1.148133 -0.227466 5 1 0 0.500436 -1.412825 -1.491110 6 1 0 0.497325 1.409414 -1.491002 7 8 0 -2.164201 0.013342 0.154603 8 8 0 -2.040514 -2.175595 -0.074760 9 8 0 -1.965064 2.220751 -0.062169 10 6 0 1.459645 -1.261666 0.102764 11 6 0 2.600016 -0.702252 -0.449092 12 6 0 2.592114 0.736629 -0.405725 13 6 0 1.433357 1.247993 0.151168 14 1 0 1.405079 -2.387597 0.041960 15 1 0 3.323384 -1.255646 -1.048945 16 1 0 3.307276 1.330263 -0.977323 17 1 0 1.340722 2.368811 0.133373 18 6 0 0.681883 -0.801058 1.298395 19 1 0 1.014035 -1.308721 2.242732 20 1 0 -0.402690 -1.254937 1.108140 21 6 0 0.661979 0.715549 1.327383 22 1 0 0.972439 1.220822 2.279072 23 1 0 -0.447943 1.043830 1.166098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3452731 0.8525956 0.6402609 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 474.1102014955 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) = 0.608670132598E-01 A.U. after 16 cycles Convg = 0.4622D-08 -V/T = 1.0013 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 -0.025604436 -0.009915035 0.032248246 2 6 0.014385995 0.010059358 0.021151066 3 6 0.007536998 -0.006074165 0.015685508 4 6 -0.023047146 -0.006173885 0.030521380 5 1 -0.004640252 -0.002080890 0.036981904 6 1 -0.007463970 0.003106325 0.034685716 7 8 -0.013883851 0.009071021 -0.006913376 8 8 -0.008207639 0.001809381 -0.004948794 9 8 -0.000910920 0.004385206 -0.001805201 10 6 0.023332222 -0.060113683 -0.028594090 11 6 -0.000213483 0.061438924 0.000196976 12 6 -0.002423868 -0.061469679 0.007339544 13 6 0.029532388 0.056823360 -0.028662553 14 1 -0.001753987 0.006644226 0.001154932 15 1 -0.000528852 -0.002418063 -0.002876731 16 1 -0.000318583 0.002267528 -0.003405206 17 1 -0.001948613 -0.004724281 0.001144632 18 6 0.011332429 -0.005451893 -0.005075549 19 1 -0.005152553 0.008006418 -0.001818699 20 1 0.000870529 0.011190801 -0.049807534 21 6 0.009538695 -0.005055781 -0.001862041 22 1 -0.004017161 -0.009499016 -0.002193565 23 1 0.003586057 -0.001826176 -0.043146567 ------------------------------------------------------------------- Cartesian Forces: Max 0.061469679 RMS 0.020888058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.040991755 RMS 0.010652740 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= -1.19D-01 DEPred=-1.17D-01 R= 1.02D+00 SS= 1.41D+00 RLast= 1.01D+00 DXNew= 8.4853D-01 3.0360D+00 Trust test= 1.02D+00 RLast= 1.01D+00 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01150 0.01325 0.01476 0.01698 0.02072 Eigenvalues --- 0.02486 0.02680 0.02743 0.02876 0.03227 Eigenvalues --- 0.03327 0.03721 0.04031 0.04511 0.04800 Eigenvalues --- 0.06415 0.07440 0.07695 0.07816 0.08352 Eigenvalues --- 0.10526 0.11675 0.12024 0.14255 0.14413 Eigenvalues --- 0.15156 0.15421 0.15578 0.15657 0.15845 Eigenvalues --- 0.16885 0.17350 0.17952 0.19928 0.20327 Eigenvalues --- 0.21388 0.23974 0.26645 0.27838 0.29647 Eigenvalues --- 0.30987 0.31008 0.32148 0.32919 0.33559 Eigenvalues --- 0.33597 0.33603 0.33646 0.34162 0.34745 Eigenvalues --- 0.35300 0.39793 0.42519 0.43385 0.51734 Eigenvalues --- 0.52030 0.59338 0.96914 1.063391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-4.86824559D-02 EMin= 1.15016576D-02 Quartic linear search produced a step of 0.71125. Iteration 1 RMS(Cart)= 0.09127503 RMS(Int)= 0.02096230 Iteration 2 RMS(Cart)= 0.02267944 RMS(Int)= 0.00569673 Iteration 3 RMS(Cart)= 0.00037563 RMS(Int)= 0.00569326 Iteration 4 RMS(Cart)= 0.00000273 RMS(Int)= 0.00569326 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00569326 Iteration 1 RMS(Cart)= 0.00219092 RMS(Int)= 0.00210372 Iteration 2 RMS(Cart)= 0.00156884 RMS(Int)= 0.00231526 Iteration 3 RMS(Cart)= 0.00110569 RMS(Int)= 0.00266718 Iteration 4 RMS(Cart)= 0.00077404 RMS(Int)= 0.00297833 Iteration 5 RMS(Cart)= 0.00054040 RMS(Int)= 0.00321786 Iteration 6 RMS(Cart)= 0.00037689 RMS(Int)= 0.00339345 Iteration 7 RMS(Cart)= 0.00026276 RMS(Int)= 0.00351940 Iteration 8 RMS(Cart)= 0.00018316 RMS(Int)= 0.00360874 Iteration 9 RMS(Cart)= 0.00012768 RMS(Int)= 0.00367170 Iteration 10 RMS(Cart)= 0.00008901 RMS(Int)= 0.00371592 Iteration 11 RMS(Cart)= 0.00006205 RMS(Int)= 0.00374689 Iteration 12 RMS(Cart)= 0.00004325 RMS(Int)= 0.00376856 Iteration 13 RMS(Cart)= 0.00003015 RMS(Int)= 0.00378369 Iteration 14 RMS(Cart)= 0.00002102 RMS(Int)= 0.00379426 Iteration 15 RMS(Cart)= 0.00001466 RMS(Int)= 0.00380164 Iteration 16 RMS(Cart)= 0.00001022 RMS(Int)= 0.00380678 Iteration 17 RMS(Cart)= 0.00000712 RMS(Int)= 0.00381037 Iteration 18 RMS(Cart)= 0.00000497 RMS(Int)= 0.00381287 Iteration 19 RMS(Cart)= 0.00000346 RMS(Int)= 0.00381462 Iteration 20 RMS(Cart)= 0.00000241 RMS(Int)= 0.00381584 Iteration 21 RMS(Cart)= 0.00000168 RMS(Int)= 0.00381669 Iteration 22 RMS(Cart)= 0.00000117 RMS(Int)= 0.00381728 Iteration 23 RMS(Cart)= 0.00000082 RMS(Int)= 0.00381769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92475 -0.02003 -0.00507 -0.03336 -0.03361 2.89114 R2 2.64214 0.00359 -0.05097 0.05788 0.00838 2.65052 R3 2.31940 -0.00666 -0.04675 0.02911 -0.01764 2.30177 R4 3.19729 0.04099 0.23075 0.10663 0.34833 3.54562 R5 2.66639 -0.00241 -0.08856 0.09951 -0.00455 2.66184 R6 2.05876 -0.00229 -0.01648 0.00761 -0.01381 2.04496 R7 3.77945 0.01272 0.00000 0.00000 0.00000 3.77945 R8 2.89544 -0.01414 -0.01165 -0.02447 -0.03168 2.86376 R9 2.05449 -0.00057 -0.01553 0.01254 -0.00782 2.04668 R10 3.77945 0.00704 0.00000 0.00000 0.00000 3.77945 R11 2.67604 -0.00741 -0.04974 0.02537 -0.02284 2.65319 R12 2.30514 0.00319 -0.02929 0.02873 -0.00056 2.30458 R13 3.20414 0.03886 0.22082 0.10788 0.33994 3.54407 R14 3.52694 0.03284 0.16147 0.14476 0.32270 3.84964 R15 3.58497 0.03281 0.15258 0.16348 0.33086 3.91583 R16 2.61707 0.01275 0.01539 0.03429 0.05291 2.66998 R17 2.13330 -0.00656 0.00886 -0.02702 -0.01816 2.11513 R18 2.83245 -0.00105 -0.01190 0.01631 0.00006 2.83251 R19 2.72037 -0.02777 -0.02013 -0.07507 -0.08695 2.63342 R20 2.06087 0.00189 -0.00953 0.01388 0.00436 2.06523 R21 2.61462 0.01424 0.01624 0.03421 0.05444 2.66906 R22 2.06195 0.00173 -0.00913 0.01301 0.00389 2.06584 R23 2.12553 -0.00469 0.00955 -0.02119 -0.01164 2.11388 R24 2.84214 -0.00369 -0.02380 0.01806 -0.01042 2.83172 R25 2.12106 -0.00413 -0.01178 -0.00797 -0.01975 2.10131 R26 2.25068 -0.02329 -0.02505 -0.06683 -0.09098 2.15970 R27 2.86674 0.00317 0.00900 -0.00535 0.00908 2.87582 R28 2.11902 -0.00400 -0.01193 -0.00755 -0.01948 2.09954 R29 2.20840 -0.01599 -0.01863 -0.04282 -0.05913 2.14927 A1 1.92908 -0.00757 -0.00104 -0.03577 -0.03898 1.89010 A2 2.34649 -0.00222 0.00044 -0.01390 -0.01747 2.32902 A3 1.45625 0.01673 0.05663 0.00916 0.07233 1.52858 A4 1.99034 0.00883 -0.00962 0.05551 0.04648 2.03682 A5 1.74139 -0.00706 -0.00814 -0.03770 -0.04597 1.69542 A6 1.70610 -0.00741 0.01729 -0.01226 0.00131 1.70741 A7 1.83988 0.00453 0.00237 0.01196 0.01715 1.85703 A8 2.15391 -0.00479 -0.00312 -0.04388 -0.05087 2.10304 A9 2.27658 0.00032 -0.00311 0.01485 0.00554 2.28212 A10 1.86469 0.00211 -0.00090 0.00799 0.00833 1.87302 A11 2.27586 0.00021 -0.00503 0.01114 0.00157 2.27743 A12 2.12950 -0.00231 0.00129 -0.03398 -0.03614 2.09335 A13 1.91733 -0.00560 0.00371 -0.02824 -0.02577 1.89156 A14 2.34332 -0.00067 -0.00342 -0.00440 -0.01133 2.33199 A15 1.47653 0.01746 0.06742 0.00742 0.08038 1.55691 A16 2.00902 0.00558 -0.00835 0.03832 0.03038 2.03941 A17 1.60211 -0.00895 0.01059 -0.04614 -0.03367 1.56843 A18 1.77345 -0.00703 -0.01390 -0.00438 -0.02266 1.75079 A19 1.87249 0.00622 -0.00495 0.04589 0.03831 1.91080 A20 1.91113 -0.01936 0.00001 0.00000 0.00000 1.91113 A21 2.00559 0.01328 0.02307 0.02904 0.04727 2.05285 A22 2.24083 -0.03263 -0.11588 -0.08503 -0.22137 2.01946 A23 1.90115 0.01524 0.02916 0.04182 0.06250 1.96366 A24 1.96842 0.01651 0.01835 0.04807 0.05522 2.02363 A25 2.16565 -0.00898 -0.02113 -0.02064 -0.03766 2.12799 A26 2.12635 -0.00687 -0.00665 -0.01784 -0.01841 2.10794 A27 1.96724 0.01676 0.01452 0.04609 0.05063 2.01787 A28 2.12283 -0.00672 -0.00690 -0.01419 -0.01593 2.10690 A29 2.16360 -0.00901 -0.01959 -0.01904 -0.03487 2.12874 A30 1.91114 -0.02076 0.00001 0.00000 0.00000 1.91114 A31 2.01628 0.01234 0.01894 0.02634 0.04061 2.05690 A32 2.23125 -0.03152 -0.10501 -0.08367 -0.21152 2.01972 A33 1.89959 0.01524 0.02113 0.04633 0.05950 1.95909 A34 1.95906 0.00099 0.02386 -0.01404 0.01496 1.97402 A35 1.80081 -0.01499 -0.09044 0.01579 -0.07555 1.72527 A36 1.90633 0.01173 0.01921 0.02888 0.04139 1.94772 A37 1.80443 0.00886 0.02670 0.02100 0.05381 1.85824 A38 2.02637 -0.00987 0.00782 -0.05070 -0.04787 1.97850 A39 1.95206 0.00218 0.00327 0.00604 0.01095 1.96300 A40 2.27977 -0.01066 -0.02516 -0.04707 -0.08140 2.19837 A41 1.90949 0.01116 0.00814 0.03551 0.03638 1.94586 A42 1.94144 0.00102 0.02426 -0.01594 0.01431 1.95576 A43 1.85432 -0.01499 -0.07690 0.00710 -0.07294 1.78137 A44 2.05224 -0.01058 0.01372 -0.06653 -0.05797 1.99427 A45 1.86571 0.00475 -0.00345 0.03262 0.03334 1.89905 A46 1.82710 0.00746 0.02493 0.01521 0.04560 1.87270 A47 2.30308 -0.01349 -0.04405 -0.05419 -0.10516 2.19793 D1 0.02546 0.00393 0.03013 -0.02359 0.00869 0.03415 D2 -2.96071 0.00340 0.05676 0.07659 0.12576 -2.83495 D3 2.94977 -0.00106 -0.06120 0.01886 -0.03965 2.91012 D4 -0.03640 -0.00159 -0.03458 0.11904 0.07742 0.04102 D5 -1.68519 0.00495 0.01849 0.01115 0.03120 -1.65398 D6 1.61183 0.00442 0.04511 0.11133 0.14827 1.76010 D7 -0.04612 -0.00583 -0.04578 0.03392 -0.01533 -0.06145 D8 -3.01839 -0.00092 0.02494 0.00760 0.03034 -2.98804 D9 1.46530 0.00850 0.01216 0.02466 0.04066 1.50596 D10 0.32890 -0.00363 -0.00431 -0.03846 -0.04276 0.28614 D11 -1.58707 0.00126 -0.01167 -0.00567 -0.01420 -1.60127 D12 2.66905 -0.00435 -0.00432 -0.05142 -0.05213 2.61692 D13 0.00471 -0.00066 -0.00278 0.00250 -0.00026 0.00445 D14 -2.96218 -0.00056 0.03298 0.10402 0.13105 -2.83113 D15 2.97570 -0.00068 -0.03196 -0.11482 -0.14079 2.83490 D16 0.00881 -0.00058 0.00380 -0.01330 -0.00948 -0.00068 D17 -0.03321 -0.00279 -0.02496 0.01873 -0.00849 -0.04170 D18 -2.98419 0.00160 0.05613 -0.02447 0.03004 -2.95415 D19 1.53688 -0.00551 0.01027 -0.02516 -0.01489 1.52199 D20 2.95164 -0.00262 -0.05758 -0.06731 -0.11934 2.83230 D21 0.00065 0.00177 0.02351 -0.11051 -0.08080 -0.08015 D22 -1.76146 -0.00534 -0.02235 -0.11120 -0.12573 -1.88719 D23 0.04889 0.00538 0.04367 -0.03207 0.01540 0.06428 D24 3.04008 0.00144 -0.02019 -0.00151 -0.01959 3.02049 D25 -1.43298 -0.00996 -0.03166 -0.02338 -0.05812 -1.49110 D26 -0.03933 0.00351 -0.00186 0.00140 -0.00375 -0.04309 D27 1.87663 -0.00133 -0.00137 -0.02285 -0.02810 1.84854 D28 -2.38032 0.00127 -0.00917 0.00476 -0.00707 -2.38739 D29 3.09167 0.00080 -0.01293 0.01426 0.00083 3.09250 D30 0.17484 -0.00183 0.04327 -0.03092 0.00638 0.18122 D31 -0.65179 -0.00022 -0.17154 0.00500 -0.14771 -0.79950 D32 2.71457 -0.00285 -0.11534 -0.04018 -0.14217 2.57240 D33 -1.62483 0.00083 0.12690 0.04709 0.15685 -1.46798 D34 2.72713 -0.00193 0.13248 0.02025 0.12926 2.85639 D35 0.64839 -0.00193 0.16934 -0.00844 0.13919 0.78758 D36 0.94293 0.00047 -0.02305 0.03782 0.01775 0.96068 D37 -0.98829 -0.00228 -0.01747 0.01098 -0.00984 -0.99813 D38 -3.06703 -0.00228 0.01939 -0.01771 0.00009 -3.06694 D39 -0.02346 0.00055 -0.00480 0.00183 -0.00133 -0.02479 D40 -2.91600 -0.00262 0.05733 -0.04918 0.00398 -2.91202 D41 2.89911 0.00271 -0.06104 0.04516 -0.00978 2.88933 D42 0.00657 -0.00046 0.00109 -0.00584 -0.00446 0.00211 D43 -3.05937 -0.00180 0.01685 -0.01950 -0.00305 -3.06242 D44 0.68450 -0.00085 0.18284 -0.01748 0.14736 0.83186 D45 -0.17361 0.00197 -0.04544 0.03401 -0.00507 -0.17868 D46 -2.71292 0.00292 0.12055 0.03604 0.14534 -2.56758 D47 -0.65214 0.00319 -0.17225 0.02606 -0.12500 -0.77714 D48 1.64430 -0.00095 -0.12962 -0.04707 -0.16130 1.48299 D49 -2.66037 0.00009 -0.12924 -0.03299 -0.14144 -2.80181 D50 3.06009 0.00363 -0.01670 0.03001 0.01595 3.07604 D51 -0.92666 -0.00051 0.02592 -0.04311 -0.02035 -0.94702 D52 1.05186 0.00054 0.02630 -0.02903 -0.00049 1.05136 D53 -0.94115 0.00057 0.04714 0.00679 0.05727 -0.88388 D54 -2.98477 0.00188 0.04451 0.00801 0.05195 -2.93282 D55 1.10563 0.00681 0.01642 0.05261 0.06776 1.17339 D56 -0.00410 -0.00041 -0.00202 -0.00826 -0.01063 -0.01472 D57 -2.24024 -0.00328 -0.05360 0.03800 -0.01421 -2.25445 D58 1.99682 -0.00992 -0.09075 0.03485 -0.06023 1.93658 D59 2.23205 0.00330 0.05221 -0.04382 0.00643 2.23848 D60 -0.00410 0.00043 0.00063 0.00244 0.00285 -0.00124 D61 -2.05023 -0.00621 -0.03652 -0.00072 -0.04317 -2.09340 D62 -1.98633 0.00963 0.09487 -0.04778 0.05091 -1.93542 D63 2.06071 0.00676 0.04329 -0.00152 0.04733 2.10804 D64 0.01458 0.00012 0.00614 -0.00468 0.00131 0.01589 D65 0.66661 0.00443 -0.02140 0.03595 0.00855 0.67516 D66 -1.37117 -0.00338 0.01203 -0.02398 -0.01210 -1.38327 D67 2.72260 0.00233 -0.01555 0.02817 0.01125 2.73385 Item Value Threshold Converged? Maximum Force 0.033400 0.000450 NO RMS Force 0.009440 0.000300 NO Maximum Displacement 0.482845 0.001800 NO RMS Displacement 0.107330 0.001200 NO Predicted change in Energy=-5.949252D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.628627 -1.001078 2.388710 2 6 0 0.174525 -0.618926 2.105472 3 6 0 0.130320 0.788795 2.083525 4 6 0 1.537371 1.288359 2.342744 5 1 0 -0.616627 -1.348943 2.215885 6 1 0 -0.709102 1.467444 2.171906 7 8 0 2.367259 0.178051 2.565774 8 8 0 2.173744 -2.041847 2.710073 9 8 0 2.008435 2.386194 2.587919 10 6 0 -0.126950 -1.273726 0.239903 11 6 0 -1.292763 -0.674647 -0.287588 12 6 0 -1.294989 0.718124 -0.333971 13 6 0 -0.141258 1.348135 0.182635 14 1 0 -0.114137 -2.388890 0.334956 15 1 0 -2.215113 -1.240711 -0.439935 16 1 0 -2.220331 1.269092 -0.521726 17 1 0 -0.135255 2.465494 0.235371 18 6 0 1.172428 -0.726190 -0.268548 19 1 0 1.489932 -1.180427 -1.232565 20 1 0 1.867610 -1.149643 0.533669 21 6 0 1.168661 0.795464 -0.290763 22 1 0 1.482685 1.238696 -1.259949 23 1 0 1.888150 1.175556 0.503854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529927 0.000000 3 C 2.354083 1.408586 0.000000 4 C 2.291716 2.356137 1.515437 0.000000 5 H 2.278606 1.082145 2.268341 3.407515 0.000000 6 H 3.406697 2.266749 1.083054 2.260066 2.818249 7 O 1.402596 2.378053 2.368431 1.404008 3.370120 8 O 1.218042 2.527276 3.546925 3.410304 2.917278 9 O 3.414315 3.553411 2.516627 1.219530 4.580459 10 C 2.788146 1.999999 2.778331 3.708933 2.037142 11 C 3.975380 2.807628 3.128739 4.333785 2.679406 12 C 4.349273 3.146118 2.807275 3.938557 3.351822 13 C 3.676692 2.768817 2.000000 2.736318 3.410911 14 H 3.030042 2.520084 3.635235 4.503426 2.207234 15 H 4.778388 3.546277 3.998475 5.312309 3.101653 16 H 5.332803 4.025185 3.541691 4.725027 4.113452 17 H 4.445815 3.620344 2.509487 2.936723 4.324822 18 C 2.710111 2.577457 2.985535 3.318198 3.124252 19 H 3.628365 3.631538 4.089356 4.345110 4.044477 20 H 1.876262 2.370393 3.029484 3.053795 3.006826 21 C 3.258635 2.954783 2.591417 2.704487 3.750869 22 H 4.283760 4.060554 3.634573 3.603450 4.815020 23 H 2.890981 2.953279 2.394768 1.875443 3.946905 6 7 8 9 10 6 H 0.000000 7 O 3.358819 0.000000 8 O 4.573352 2.232984 0.000000 9 O 2.898650 2.237217 4.432808 0.000000 10 C 3.403756 3.706536 3.461928 4.844384 0.000000 11 C 3.313356 4.718530 4.782456 5.341834 1.412891 12 C 2.680330 4.702368 5.377337 4.715137 2.379309 13 C 2.072168 3.652548 4.820701 3.388825 2.622526 14 H 4.312735 4.209877 3.316025 5.690569 1.119281 15 H 4.052640 5.660857 5.461359 6.337247 2.196291 16 H 3.094966 5.636400 6.380810 5.366588 3.380569 17 H 2.252903 4.114092 5.636644 3.183736 3.739232 18 C 3.782593 3.206034 3.406725 4.306419 1.498900 19 H 4.841219 4.128261 4.093170 5.252211 2.188875 20 H 4.021494 2.478280 2.372021 4.091689 2.019892 21 C 3.168958 3.158740 4.250358 3.394474 2.498352 22 H 4.078466 4.067382 5.196210 4.049599 3.339573 23 H 3.100535 2.340101 3.911604 2.413180 3.182653 11 12 13 14 15 11 C 0.000000 12 C 1.393544 0.000000 13 C 2.374599 1.412407 0.000000 14 H 2.171486 3.390488 3.740227 0.000000 15 H 1.092872 2.166770 3.374995 2.516520 0.000000 16 H 2.166408 1.093195 2.196569 4.307062 2.511141 17 H 3.387299 2.173117 1.118619 4.855451 4.303232 18 C 2.465803 2.859802 2.496430 2.187244 3.430676 19 H 2.981977 3.488230 3.325237 2.547654 3.789361 20 H 3.299703 3.774041 3.224542 2.345749 4.198193 21 C 2.867027 2.465243 1.498479 3.489585 3.951986 22 H 3.508487 2.973870 2.174906 4.272346 4.526986 23 H 3.764019 3.323187 2.061908 4.091816 4.854468 16 17 18 19 20 16 H 0.000000 17 H 2.520341 0.000000 18 C 3.944117 3.485802 0.000000 19 H 4.502387 4.253094 1.111966 0.000000 20 H 4.865737 4.143630 1.142866 1.806424 0.000000 21 C 3.429714 2.183121 1.521821 2.212318 2.225232 22 H 3.776007 2.521655 2.222592 2.419289 3.011544 23 H 4.235585 2.414579 2.173822 2.953707 2.325481 21 22 23 21 C 0.000000 22 H 1.111030 0.000000 23 H 1.137344 1.810909 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 -1.410613 -1.141788 -0.179368 2 6 0 -0.221680 -0.706136 -1.038044 3 6 0 -0.228106 0.702432 -1.040898 4 6 0 -1.400315 1.149875 -0.191032 5 1 0 0.268080 -1.411705 -1.696332 6 1 0 0.258044 1.406512 -1.704928 7 8 0 -2.090072 0.008459 0.247880 8 8 0 -1.979101 -2.206304 -0.014280 9 8 0 -1.942696 2.226347 -0.005874 10 6 0 1.365344 -1.312636 0.017186 11 6 0 2.525912 -0.664789 -0.462021 12 6 0 2.509010 0.727949 -0.417731 13 6 0 1.318631 1.308889 0.072573 14 1 0 1.329224 -2.429313 -0.050024 15 1 0 3.290477 -1.196864 -1.033602 16 1 0 3.259544 1.312884 -0.955899 17 1 0 1.234363 2.424139 0.052004 18 6 0 0.823066 -0.798127 1.316384 19 1 0 1.322843 -1.242955 2.204538 20 1 0 -0.220904 -1.260504 1.266612 21 6 0 0.784833 0.722959 1.344259 22 1 0 1.257159 1.175145 2.242493 23 1 0 -0.300366 1.062873 1.325486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3018087 0.8769296 0.6543694 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 473.8019908555 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) = -0.354451464301E-02 A.U. after 15 cycles Convg = 0.6990D-08 -V/T = 0.9999 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 -0.033312784 0.012916448 0.030933355 2 6 0.010776130 -0.033671091 -0.033933079 3 6 0.001820254 0.033315483 -0.039007015 4 6 -0.024402066 -0.008917174 0.032129790 5 1 -0.009051055 -0.001054462 0.029063950 6 1 -0.009678424 0.000779961 0.026734471 7 8 0.010428031 0.000070462 -0.005445118 8 8 0.004384754 -0.004916340 -0.005354891 9 8 0.003036713 0.001618572 -0.005342812 10 6 0.017018385 -0.015198760 -0.013393641 11 6 -0.012805761 0.031765398 0.011688851 12 6 -0.013896253 -0.032187161 0.016701227 13 6 0.019870933 0.017949458 -0.010996371 14 1 -0.001965055 0.007689517 0.004579070 15 1 -0.000999926 -0.003709468 -0.004452177 16 1 -0.000690983 0.003453528 -0.004814292 17 1 -0.002212130 -0.006989331 0.004664785 18 6 0.007930510 -0.003093500 0.010436893 19 1 -0.003062599 0.002197027 -0.005165111 20 1 0.015484184 0.008252499 -0.024073295 21 6 0.009813187 -0.004571659 0.013098234 22 1 -0.001722093 -0.003191273 -0.005546777 23 1 0.013236048 -0.002508134 -0.022506046 ------------------------------------------------------------------- Cartesian Forces: Max 0.039007015 RMS 0.016007301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022848415 RMS 0.006259885 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= -6.44D-02 DEPred=-5.95D-02 R= 1.08D+00 SS= 1.41D+00 RLast= 1.01D+00 DXNew= 1.4270D+00 3.0432D+00 Trust test= 1.08D+00 RLast= 1.01D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01359 0.01496 0.01680 0.01953 0.02259 Eigenvalues --- 0.02390 0.02482 0.02858 0.02923 0.03213 Eigenvalues --- 0.03368 0.03938 0.04063 0.04570 0.04800 Eigenvalues --- 0.06553 0.07357 0.07701 0.07869 0.08042 Eigenvalues --- 0.10094 0.10691 0.11811 0.12802 0.13301 Eigenvalues --- 0.14485 0.14981 0.15313 0.15521 0.15700 Eigenvalues --- 0.16909 0.17317 0.17980 0.20158 0.20248 Eigenvalues --- 0.23991 0.24657 0.27464 0.28130 0.30098 Eigenvalues --- 0.30988 0.31061 0.32262 0.33139 0.33556 Eigenvalues --- 0.33589 0.33603 0.33610 0.33713 0.34611 Eigenvalues --- 0.35922 0.39683 0.42389 0.43066 0.51223 Eigenvalues --- 0.52014 0.59350 0.96968 1.065941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-3.00939728D-02 EMin= 1.35882679D-02 Quartic linear search produced a step of 0.47867. Iteration 1 RMS(Cart)= 0.05590650 RMS(Int)= 0.01581437 Iteration 2 RMS(Cart)= 0.01645622 RMS(Int)= 0.00236543 Iteration 3 RMS(Cart)= 0.00017864 RMS(Int)= 0.00236371 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00236371 Iteration 1 RMS(Cart)= 0.00039357 RMS(Int)= 0.00042035 Iteration 2 RMS(Cart)= 0.00027980 RMS(Int)= 0.00046411 Iteration 3 RMS(Cart)= 0.00020278 RMS(Int)= 0.00053053 Iteration 4 RMS(Cart)= 0.00014304 RMS(Int)= 0.00058602 Iteration 5 RMS(Cart)= 0.00009936 RMS(Int)= 0.00062714 Iteration 6 RMS(Cart)= 0.00006856 RMS(Int)= 0.00065636 Iteration 7 RMS(Cart)= 0.00004721 RMS(Int)= 0.00067675 Iteration 8 RMS(Cart)= 0.00003253 RMS(Int)= 0.00069084 Iteration 9 RMS(Cart)= 0.00002245 RMS(Int)= 0.00070053 Iteration 10 RMS(Cart)= 0.00001553 RMS(Int)= 0.00070717 Iteration 11 RMS(Cart)= 0.00001078 RMS(Int)= 0.00071171 Iteration 12 RMS(Cart)= 0.00000751 RMS(Int)= 0.00071481 Iteration 13 RMS(Cart)= 0.00000525 RMS(Int)= 0.00071694 Iteration 14 RMS(Cart)= 0.00000369 RMS(Int)= 0.00071839 Iteration 15 RMS(Cart)= 0.00000260 RMS(Int)= 0.00071938 Iteration 16 RMS(Cart)= 0.00000184 RMS(Int)= 0.00072006 Iteration 17 RMS(Cart)= 0.00000131 RMS(Int)= 0.00072052 Iteration 18 RMS(Cart)= 0.00000094 RMS(Int)= 0.00072084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89114 -0.00939 -0.01609 -0.01836 -0.03399 2.85715 R2 2.65052 0.00149 0.00401 -0.01274 -0.00878 2.64174 R3 2.30177 0.00475 -0.00844 0.00039 -0.00806 2.29371 R4 3.54562 0.02113 0.16673 0.12235 0.29107 3.83669 R5 2.66184 0.02285 -0.00218 0.05771 0.05365 2.71549 R6 2.04496 0.00657 -0.00661 0.01551 0.00703 2.05199 R7 3.77945 -0.01469 0.00000 0.00000 0.00000 3.77945 R8 2.86376 -0.00404 -0.01516 -0.01128 -0.02570 2.83806 R9 2.04668 0.00662 -0.00374 0.01299 0.00788 2.05456 R10 3.77945 -0.01742 0.00000 0.00000 0.00000 3.77945 R11 2.65319 0.00061 -0.01093 -0.00506 -0.01596 2.63723 R12 2.30458 0.00156 -0.00027 -0.00442 -0.00469 2.29989 R13 3.54407 0.02087 0.16272 0.12688 0.29249 3.83657 R14 3.84964 0.01242 0.15446 0.15532 0.31419 4.16383 R15 3.91583 0.01086 0.15837 0.15382 0.31522 4.23105 R16 2.66998 0.01269 0.02532 0.02832 0.05392 2.72390 R17 2.11513 -0.00729 -0.00869 -0.01731 -0.02600 2.08913 R18 2.83251 0.00550 0.00003 0.03478 0.03396 2.86647 R19 2.63342 -0.01754 -0.04162 -0.03440 -0.07354 2.55988 R20 2.06523 0.00339 0.00209 0.00785 0.00994 2.07517 R21 2.66906 0.01305 0.02606 0.02675 0.05476 2.72382 R22 2.06584 0.00315 0.00186 0.00727 0.00913 2.07497 R23 2.11388 -0.00677 -0.00557 -0.01714 -0.02271 2.09117 R24 2.83172 0.00515 -0.00499 0.03881 0.03289 2.86461 R25 2.10131 0.00271 -0.00945 0.01171 0.00226 2.10357 R26 2.15970 -0.00467 -0.04355 0.00823 -0.03524 2.12446 R27 2.87582 -0.00478 0.00435 -0.01756 -0.01378 2.86204 R28 2.09954 0.00308 -0.00932 0.01297 0.00365 2.10319 R29 2.14927 -0.00375 -0.02830 0.01054 -0.01688 2.13239 A1 1.89010 0.00512 -0.01866 0.03810 0.01966 1.90975 A2 2.32902 -0.00178 -0.00836 0.01070 0.00075 2.32976 A3 1.52858 0.00767 0.03462 -0.00589 0.03060 1.55919 A4 2.03682 -0.00308 0.02225 -0.03088 -0.00923 2.02759 A5 1.69542 -0.00414 -0.02200 -0.03681 -0.06064 1.63479 A6 1.70741 -0.00458 0.00063 -0.02655 -0.02603 1.68139 A7 1.85703 -0.00263 0.00821 -0.01870 -0.01022 1.84681 A8 2.10304 0.00102 -0.02435 0.00369 -0.02968 2.07336 A9 2.28212 -0.00026 0.00265 -0.01898 -0.02649 2.25563 A10 1.87302 -0.00471 0.00399 -0.02023 -0.01734 1.85568 A11 2.27743 -0.00012 0.00075 -0.02214 -0.02999 2.24743 A12 2.09335 0.00288 -0.01730 0.00987 -0.01579 2.07756 A13 1.89156 0.00421 -0.01234 0.03382 0.02234 1.91390 A14 2.33199 -0.00147 -0.00542 0.00416 -0.00317 2.32882 A15 1.55691 0.00885 0.03848 -0.00980 0.02995 1.58686 A16 2.03941 -0.00254 0.01454 -0.02368 -0.00990 2.02950 A17 1.56843 -0.00567 -0.01612 -0.02754 -0.04289 1.52554 A18 1.75079 -0.00441 -0.01085 -0.02592 -0.03785 1.71294 A19 1.91080 -0.00194 0.01834 -0.02845 -0.01220 1.89859 A20 1.91113 -0.01293 0.00000 0.00000 0.00000 1.91113 A21 2.05285 -0.00176 0.02262 -0.01057 0.01224 2.06509 A22 2.01946 0.00572 -0.10596 0.04555 -0.06564 1.95382 A23 1.96366 0.00087 0.02992 0.00605 0.03341 1.99706 A24 2.02363 0.00014 0.02643 -0.01023 0.01186 2.03549 A25 2.12799 -0.00127 -0.01803 -0.00093 -0.01727 2.11072 A26 2.10794 0.00191 -0.00881 0.01932 0.01247 2.12041 A27 2.01787 0.00086 0.02424 -0.01197 0.00960 2.02747 A28 2.10690 0.00187 -0.00763 0.02149 0.01495 2.12184 A29 2.12874 -0.00166 -0.01669 0.00022 -0.01555 2.11318 A30 1.91114 -0.01619 0.00000 0.00000 0.00000 1.91114 A31 2.05690 -0.00198 0.01944 -0.01127 0.00800 2.06489 A32 2.01972 0.00502 -0.10125 0.04423 -0.06317 1.95656 A33 1.95909 0.00165 0.02848 0.00732 0.03360 1.99269 A34 1.97402 0.00248 0.00716 -0.00648 -0.00016 1.97386 A35 1.72527 -0.00057 -0.03616 0.05621 0.02355 1.74881 A36 1.94772 -0.00125 0.01981 -0.01666 0.00168 1.94940 A37 1.85824 0.00331 0.02576 0.01648 0.04395 1.90219 A38 1.97850 -0.00428 -0.02291 -0.01670 -0.03896 1.93955 A39 1.96300 0.00121 0.00524 -0.02300 -0.02141 1.94159 A40 2.19837 -0.01175 -0.03896 -0.04145 -0.08346 2.11491 A41 1.94586 0.00008 0.01741 -0.01117 0.00406 1.94992 A42 1.95576 0.00237 0.00685 -0.00573 0.00196 1.95772 A43 1.78137 -0.00298 -0.03492 0.04266 0.00865 1.79002 A44 1.99427 -0.00533 -0.02775 -0.02425 -0.05274 1.94153 A45 1.89905 0.00378 0.01596 -0.00333 0.01223 1.91129 A46 1.87270 0.00264 0.02183 0.01065 0.03422 1.90692 A47 2.19793 -0.01305 -0.05034 -0.04467 -0.09551 2.10241 D1 0.03415 0.00008 0.00416 -0.03767 -0.03293 0.00122 D2 -2.83495 0.00623 0.06020 0.07579 0.13196 -2.70299 D3 2.91012 0.00116 -0.01898 0.04437 0.02736 2.93748 D4 0.04102 0.00730 0.03706 0.15783 0.19224 0.23326 D5 -1.65398 0.00195 0.01494 0.00316 0.02065 -1.63333 D6 1.76010 0.00810 0.07097 0.11662 0.18554 1.94564 D7 -0.06145 0.00031 -0.00734 0.06323 0.05478 -0.00667 D8 -2.98804 -0.00052 0.01452 -0.00822 0.00537 -2.98267 D9 1.50596 0.00771 0.01946 0.04956 0.06841 1.57438 D10 0.28614 0.00291 -0.02047 -0.03574 -0.05499 0.23114 D11 -1.60127 -0.00316 -0.00680 -0.07356 -0.07730 -1.67857 D12 2.61692 0.00193 -0.02495 -0.02771 -0.05188 2.56503 D13 0.00445 -0.00041 -0.00013 0.00012 -0.00018 0.00427 D14 -2.83113 0.00663 0.06273 0.12102 0.18060 -2.65053 D15 2.83490 -0.00722 -0.06739 -0.12449 -0.18884 2.64606 D16 -0.00068 -0.00017 -0.00454 -0.00359 -0.00807 -0.00874 D17 -0.04170 0.00061 -0.00407 0.03744 0.03313 -0.00857 D18 -2.95415 -0.00033 0.01438 -0.04031 -0.02643 -2.98058 D19 1.52199 -0.00249 -0.00713 0.00460 -0.00208 1.51991 D20 2.83230 -0.00599 -0.05712 -0.07422 -0.12959 2.70271 D21 -0.08015 -0.00693 -0.03868 -0.15196 -0.18915 -0.26930 D22 -1.88719 -0.00909 -0.06018 -0.10705 -0.16480 -2.05200 D23 0.06428 -0.00058 0.00737 -0.06322 -0.05484 0.00945 D24 3.02049 0.00015 -0.00938 0.00229 -0.00657 3.01392 D25 -1.49110 -0.00799 -0.02782 -0.04348 -0.07116 -1.56225 D26 -0.04309 -0.00270 -0.00180 -0.00583 -0.01039 -0.05348 D27 1.84854 0.00153 -0.01345 0.02849 0.01152 1.86006 D28 -2.38739 -0.00262 -0.00338 -0.00364 -0.00792 -2.39531 D29 3.09250 -0.00147 0.00040 -0.04114 -0.04263 3.04987 D30 0.18122 -0.00550 0.00305 -0.08279 -0.08120 0.10002 D31 -0.79950 0.00512 -0.07071 0.01420 -0.05413 -0.85362 D32 2.57240 0.00109 -0.06805 -0.02744 -0.09270 2.47971 D33 -1.46798 -0.00058 0.07508 0.03030 0.10154 -1.36644 D34 2.85639 -0.00490 0.06187 -0.01575 0.03829 2.89467 D35 0.78758 -0.00548 0.06663 -0.01296 0.04949 0.83707 D36 0.96068 0.00442 0.00850 0.07468 0.08376 1.04444 D37 -0.99813 0.00010 -0.00471 0.02863 0.02051 -0.97762 D38 -3.06694 -0.00048 0.00004 0.03142 0.03171 -3.03523 D39 -0.02479 0.00038 -0.00064 0.00007 0.00024 -0.02455 D40 -2.91202 -0.00387 0.00191 -0.04058 -0.03910 -2.95112 D41 2.88933 0.00391 -0.00468 0.03839 0.03482 2.92416 D42 0.00211 -0.00034 -0.00214 -0.00227 -0.00452 -0.00241 D43 -3.06242 0.00063 -0.00146 0.03756 0.03721 -3.02521 D44 0.83186 -0.00613 0.07054 -0.01753 0.05041 0.88227 D45 -0.17868 0.00551 -0.00243 0.08213 0.08118 -0.09750 D46 -2.56758 -0.00125 0.06957 0.02704 0.09438 -2.47320 D47 -0.77714 0.00598 -0.05983 0.01698 -0.03900 -0.81614 D48 1.48299 0.00075 -0.07721 -0.03057 -0.10536 1.37763 D49 -2.80181 0.00319 -0.06770 0.00250 -0.05980 -2.86162 D50 3.07604 0.00125 0.00764 -0.02602 -0.01782 3.05822 D51 -0.94702 -0.00399 -0.00974 -0.07356 -0.08418 -1.03119 D52 1.05136 -0.00155 -0.00024 -0.04049 -0.03862 1.01274 D53 -0.88388 0.00736 0.02741 0.05586 0.08204 -0.80183 D54 -2.93282 0.00380 0.02487 0.03428 0.05568 -2.87714 D55 1.17339 0.00608 0.03244 0.05852 0.08814 1.26153 D56 -0.01472 0.00023 -0.00509 -0.00217 -0.00671 -0.02143 D57 -2.25445 0.00143 -0.00680 0.03652 0.03035 -2.22409 D58 1.93658 -0.00117 -0.02883 0.04112 0.01287 1.94945 D59 2.23848 -0.00111 0.00308 -0.04017 -0.03775 2.20073 D60 -0.00124 0.00009 0.00136 -0.00148 -0.00069 -0.00193 D61 -2.09340 -0.00251 -0.02067 0.00312 -0.01817 -2.11157 D62 -1.93542 0.00098 0.02437 -0.04807 -0.02413 -1.95956 D63 2.10804 0.00218 0.02266 -0.00938 0.01292 2.12097 D64 0.01589 -0.00042 0.00063 -0.00478 -0.00456 0.01133 D65 0.67516 -0.00327 0.00409 -0.01531 -0.01419 0.66097 D66 -1.38327 -0.00348 -0.00579 -0.02247 -0.02860 -1.41187 D67 2.73385 -0.00092 0.00538 0.00246 0.00698 2.74082 Item Value Threshold Converged? Maximum Force 0.024666 0.000450 NO RMS Force 0.005414 0.000300 NO Maximum Displacement 0.350774 0.001800 NO RMS Displacement 0.066397 0.001200 NO Predicted change in Energy=-2.814497D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.589456 -0.991590 2.423596 2 6 0 0.149168 -0.631242 2.137792 3 6 0 0.101579 0.804786 2.116557 4 6 0 1.502266 1.277485 2.381416 5 1 0 -0.629657 -1.340460 2.401507 6 1 0 -0.731086 1.461961 2.354994 7 8 0 2.342286 0.178009 2.563381 8 8 0 2.147767 -2.026710 2.723724 9 8 0 1.987530 2.370023 2.609631 10 6 0 -0.101721 -1.281308 0.263101 11 6 0 -1.265980 -0.655185 -0.311507 12 6 0 -1.267128 0.698687 -0.356818 13 6 0 -0.113332 1.354443 0.205616 14 1 0 -0.107870 -2.378889 0.395225 15 1 0 -2.172564 -1.237027 -0.524718 16 1 0 -2.173237 1.264659 -0.610402 17 1 0 -0.125798 2.457775 0.289707 18 6 0 1.185080 -0.726724 -0.317819 19 1 0 1.423282 -1.139108 -1.323962 20 1 0 1.927535 -1.125648 0.426145 21 6 0 1.184676 0.787711 -0.334656 22 1 0 1.424389 1.179753 -1.348325 23 1 0 1.946581 1.172973 0.403167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511940 0.000000 3 C 2.352662 1.436974 0.000000 4 C 2.271141 2.352332 1.501839 0.000000 5 H 2.246477 1.085865 2.284290 3.376260 0.000000 6 H 3.377800 2.281123 1.087226 2.241114 2.804641 7 O 1.397947 2.376085 2.369235 1.395562 3.341316 8 O 1.213779 2.506998 3.545830 3.384013 2.879035 9 O 3.390209 3.551028 2.499980 1.217047 4.545401 10 C 2.758941 1.999999 2.797931 3.688828 2.203405 11 C 3.968308 2.828831 3.145986 4.318592 2.869661 12 C 4.329874 3.161912 2.828815 3.937318 3.488960 13 C 3.650040 2.783012 2.000001 2.711123 3.514403 14 H 2.986604 2.481305 3.625278 4.461677 2.318569 15 H 4.785978 3.584184 4.039438 5.317214 3.309690 16 H 5.334197 4.067011 3.580862 4.739247 4.270934 17 H 4.403828 3.610132 2.474157 2.901539 4.374947 18 C 2.783708 2.666881 3.073383 3.376882 3.326361 19 H 3.754140 3.723578 4.166869 4.424476 4.258429 20 H 2.030291 2.517293 3.149315 3.127137 3.238430 21 C 3.307222 3.032937 2.679895 2.778092 3.912480 22 H 4.355384 4.130243 3.727712 3.731835 4.963045 23 H 2.982450 3.081365 2.544661 2.030224 4.116759 6 7 8 9 10 6 H 0.000000 7 O 3.337301 0.000000 8 O 4.538125 2.219083 0.000000 9 O 2.877550 2.221017 4.401131 0.000000 10 C 3.506799 3.659791 3.416210 4.816990 0.000000 11 C 3.446541 4.688154 4.769421 5.316979 1.441424 12 C 2.867726 4.671888 5.345936 4.710200 2.379675 13 C 2.238974 3.601821 4.783893 3.350271 2.636403 14 H 4.356744 4.152336 3.260957 5.643267 1.105522 15 H 4.201801 5.650005 5.462713 6.335720 2.216079 16 H 3.303377 5.625269 6.373427 5.376097 3.396488 17 H 2.371378 4.056892 5.586067 3.139412 3.739255 18 C 3.950438 3.234035 3.444955 4.336327 1.516869 19 H 4.994154 4.206044 4.206719 5.301465 2.205590 20 H 4.181441 2.537582 2.477759 4.122006 2.041738 21 C 3.370308 3.179689 4.266404 3.437603 2.508580 22 H 4.294216 4.140951 5.233189 4.171246 3.313990 23 H 3.326116 2.411029 3.957705 2.510596 3.199790 11 12 13 14 15 11 C 0.000000 12 C 1.354631 0.000000 13 C 2.373736 1.441386 0.000000 14 H 2.193591 3.373562 3.738148 0.000000 15 H 1.098132 2.143594 3.389623 2.532410 0.000000 16 H 2.144354 1.098026 2.217466 4.307257 2.503154 17 H 3.369272 2.194315 1.106602 4.837848 4.301640 18 C 2.452112 2.836660 2.508209 2.215807 3.402498 19 H 2.913997 3.398700 3.304329 2.614782 3.684900 20 H 3.311194 3.761263 3.219413 2.390490 4.210387 21 C 2.843976 2.453520 1.515884 3.497250 3.925143 22 H 3.417613 2.908397 2.193134 4.248731 4.411035 23 H 3.764767 3.336233 2.077306 4.103237 4.861731 16 17 18 19 20 16 H 0.000000 17 H 2.534901 0.000000 18 C 3.915291 3.496930 0.000000 19 H 4.384314 4.235698 1.113159 0.000000 20 H 4.858428 4.132277 1.124216 1.821353 0.000000 21 C 3.402806 2.212755 1.514528 2.179057 2.188973 22 H 3.673507 2.592213 2.180336 2.318989 2.952418 23 H 4.243658 2.440973 2.169920 2.933007 2.298814 21 22 23 21 C 0.000000 22 H 1.112962 0.000000 23 H 1.128410 1.827691 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 -1.411320 -1.136057 -0.184739 2 6 0 -0.256023 -0.717425 -1.065647 3 6 0 -0.266915 0.719503 -1.069189 4 6 0 -1.414126 1.135065 -0.193554 5 1 0 0.093207 -1.403542 -1.831404 6 1 0 0.081422 1.401057 -1.841333 7 8 0 -2.063198 0.002062 0.298993 8 8 0 -1.964111 -2.197141 0.019673 9 8 0 -1.951174 2.203957 0.030617 10 6 0 1.336440 -1.316408 -0.014326 11 6 0 2.513195 -0.635889 -0.493748 12 6 0 2.492768 0.717803 -0.447623 13 6 0 1.279963 1.318653 0.048035 14 1 0 1.286495 -2.415690 -0.120444 15 1 0 3.298117 -1.179578 -1.036142 16 1 0 3.260874 1.321765 -0.948528 17 1 0 1.180639 2.419584 -0.003466 18 6 0 0.892898 -0.796227 1.339769 19 1 0 1.502513 -1.194677 2.181631 20 1 0 -0.139360 -1.238175 1.394429 21 6 0 0.844199 0.717226 1.369511 22 1 0 1.425741 1.122586 2.227518 23 1 0 -0.228258 1.058184 1.452537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2933769 0.8714419 0.6587188 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 472.8482886431 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) = -0.350939169474E-01 A.U. after 14 cycles Convg = 0.8182D-08 -V/T = 0.9993 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 -0.027739174 0.009446751 0.021935280 2 6 0.001432115 -0.029853966 -0.054192021 3 6 -0.004353836 0.026124020 -0.058133549 4 6 -0.020316130 -0.001423031 0.023424858 5 1 -0.006351309 0.002703190 0.019123431 6 1 -0.005613397 -0.002711069 0.016806103 7 8 0.012421833 -0.001184552 -0.003374004 8 8 0.008977609 -0.015350088 -0.002488213 9 8 0.005538052 0.010055518 -0.003559956 10 6 0.017096387 0.009373706 0.003087246 11 6 -0.009240611 -0.007103217 0.017651527 12 6 -0.009311592 0.006674230 0.020109758 13 6 0.018316245 -0.004629601 0.005592764 14 1 -0.001098184 0.001911442 0.002643849 15 1 0.002142323 -0.003040971 -0.003942045 16 1 0.002274501 0.002816059 -0.004031571 17 1 -0.001181372 -0.002173154 0.002560198 18 6 -0.004863073 -0.008602542 0.015227701 19 1 -0.002803017 -0.001723558 -0.002039219 20 1 0.016615265 0.002468457 -0.014431967 21 6 -0.002024792 0.005865117 0.016037598 22 1 -0.001720811 0.001516686 -0.002204297 23 1 0.011802968 -0.001159426 -0.015803469 ------------------------------------------------------------------- Cartesian Forces: Max 0.058133549 RMS 0.014723731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030674481 RMS 0.006415699 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= -3.15D-02 DEPred=-2.81D-02 R= 1.12D+00 SS= 1.41D+00 RLast= 9.06D-01 DXNew= 2.4000D+00 2.7194D+00 Trust test= 1.12D+00 RLast= 9.06D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01486 0.01541 0.01735 0.01771 0.02094 Eigenvalues --- 0.02387 0.02488 0.02842 0.02922 0.03253 Eigenvalues --- 0.03448 0.04046 0.04179 0.04576 0.04936 Eigenvalues --- 0.06516 0.07154 0.07442 0.07858 0.08139 Eigenvalues --- 0.09924 0.10308 0.11651 0.12316 0.12648 Eigenvalues --- 0.13469 0.14225 0.15071 0.15636 0.15852 Eigenvalues --- 0.17163 0.17505 0.18131 0.20368 0.20755 Eigenvalues --- 0.24348 0.24801 0.27597 0.28411 0.30607 Eigenvalues --- 0.30988 0.31066 0.31997 0.32718 0.33320 Eigenvalues --- 0.33400 0.33554 0.33594 0.33603 0.33772 Eigenvalues --- 0.36367 0.39179 0.42865 0.44044 0.50986 Eigenvalues --- 0.54068 0.59296 0.96960 1.078681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.72762202D-02 EMin= 1.48606850D-02 Quartic linear search produced a step of 0.85256. Iteration 1 RMS(Cart)= 0.05441224 RMS(Int)= 0.02340779 Iteration 2 RMS(Cart)= 0.01886543 RMS(Int)= 0.00399797 Iteration 3 RMS(Cart)= 0.00021665 RMS(Int)= 0.00399284 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00399284 Iteration 1 RMS(Cart)= 0.00048584 RMS(Int)= 0.00026516 Iteration 2 RMS(Cart)= 0.00016089 RMS(Int)= 0.00029259 Iteration 3 RMS(Cart)= 0.00009383 RMS(Int)= 0.00032099 Iteration 4 RMS(Cart)= 0.00007295 RMS(Int)= 0.00033998 Iteration 5 RMS(Cart)= 0.00005675 RMS(Int)= 0.00035298 Iteration 6 RMS(Cart)= 0.00004303 RMS(Int)= 0.00036222 Iteration 7 RMS(Cart)= 0.00003211 RMS(Int)= 0.00036890 Iteration 8 RMS(Cart)= 0.00002375 RMS(Int)= 0.00037378 Iteration 9 RMS(Cart)= 0.00001750 RMS(Int)= 0.00037735 Iteration 10 RMS(Cart)= 0.00001287 RMS(Int)= 0.00037996 Iteration 11 RMS(Cart)= 0.00000945 RMS(Int)= 0.00038186 Iteration 12 RMS(Cart)= 0.00000694 RMS(Int)= 0.00038326 Iteration 13 RMS(Cart)= 0.00000510 RMS(Int)= 0.00038427 Iteration 14 RMS(Cart)= 0.00000375 RMS(Int)= 0.00038501 Iteration 15 RMS(Cart)= 0.00000275 RMS(Int)= 0.00038555 Iteration 16 RMS(Cart)= 0.00000202 RMS(Int)= 0.00038595 Iteration 17 RMS(Cart)= 0.00000149 RMS(Int)= 0.00038624 Iteration 18 RMS(Cart)= 0.00000109 RMS(Int)= 0.00038645 Iteration 19 RMS(Cart)= 0.00000081 RMS(Int)= 0.00038660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85715 -0.00100 -0.02898 -0.00553 -0.03496 2.82220 R2 2.64174 0.00883 -0.00749 0.02061 0.01160 2.65334 R3 2.29371 0.01660 -0.00687 0.01765 0.01078 2.30449 R4 3.83669 0.01145 0.24816 0.06231 0.31188 4.14858 R5 2.71549 0.01600 0.04574 0.00428 0.05220 2.76768 R6 2.05199 0.00748 0.00599 0.00500 0.00951 2.06149 R7 3.77945 -0.02973 0.00000 0.00000 0.00000 3.77945 R8 2.83806 0.00283 -0.02191 -0.00156 -0.02309 2.81498 R9 2.05456 0.00736 0.00672 0.00327 0.00939 2.06395 R10 3.77945 -0.03067 0.00000 0.00000 0.00000 3.77946 R11 2.63723 0.00978 -0.01361 0.02723 0.01244 2.64967 R12 2.29989 0.01057 -0.00400 0.01173 0.00773 2.30761 R13 3.83657 0.01204 0.24937 0.06659 0.31773 4.15430 R14 4.16383 -0.00010 0.26787 0.07386 0.34441 4.50824 R15 4.23105 -0.00225 0.26874 0.05983 0.32963 4.56067 R16 2.72390 0.00056 0.04597 -0.00585 0.03923 2.76313 R17 2.08913 -0.00158 -0.02217 0.00791 -0.01426 2.07487 R18 2.86647 -0.00667 0.02895 -0.03088 -0.00222 2.86425 R19 2.55988 0.01142 -0.06269 0.06696 0.00548 2.56537 R20 2.07517 0.00061 0.00847 -0.00564 0.00284 2.07800 R21 2.72382 0.00052 0.04669 -0.00741 0.04127 2.76509 R22 2.07497 0.00051 0.00778 -0.00559 0.00219 2.07716 R23 2.09117 -0.00196 -0.01936 0.00530 -0.01406 2.07711 R24 2.86461 -0.00681 0.02804 -0.03241 -0.00431 2.86029 R25 2.10357 0.00188 0.00192 0.00152 0.00344 2.10701 R26 2.12446 0.00105 -0.03005 0.02035 -0.00909 2.11537 R27 2.86204 0.00560 -0.01175 0.02840 0.01493 2.87697 R28 2.10319 0.00217 0.00311 0.00224 0.00535 2.10854 R29 2.13239 -0.00264 -0.01439 0.00547 -0.00783 2.12455 A1 1.90975 0.00133 0.01676 -0.00834 0.00715 1.91690 A2 2.32976 -0.00068 0.00064 0.01064 0.00803 2.33779 A3 1.55919 0.00485 0.02609 -0.02547 0.00231 1.56150 A4 2.02759 -0.00042 -0.00787 0.01056 -0.00098 2.02660 A5 1.63479 -0.00333 -0.05170 -0.02040 -0.07618 1.55860 A6 1.68139 -0.00305 -0.02219 -0.02035 -0.04150 1.63989 A7 1.84681 0.00011 -0.00872 0.00688 -0.00212 1.84469 A8 2.07336 0.00039 -0.02530 0.00139 -0.04486 2.02850 A9 2.25563 -0.00410 -0.02258 -0.04679 -0.08665 2.16897 A10 1.85568 -0.00089 -0.01478 0.00982 -0.00800 1.84768 A11 2.24743 -0.00385 -0.02557 -0.04633 -0.08773 2.15970 A12 2.07756 0.00102 -0.01346 -0.00136 -0.03492 2.04265 A13 1.91390 -0.00005 0.01904 -0.01376 0.00536 1.91926 A14 2.32882 0.00000 -0.00270 0.01116 0.00444 2.33325 A15 1.58686 0.00506 0.02554 -0.03654 -0.00997 1.57689 A16 2.02950 0.00018 -0.00844 0.01219 0.00044 2.02994 A17 1.52554 -0.00349 -0.03656 -0.00610 -0.04359 1.48195 A18 1.71294 -0.00291 -0.03227 -0.01549 -0.04794 1.66500 A19 1.89859 -0.00049 -0.01040 0.00589 -0.00700 1.89159 A20 1.91113 -0.01669 0.00000 0.00000 0.00000 1.91112 A21 2.06509 -0.00451 0.01043 -0.01400 -0.00204 2.06304 A22 1.95382 0.01197 -0.05596 0.03498 -0.02135 1.93247 A23 1.99706 -0.00224 0.02848 -0.00754 0.02041 2.01747 A24 2.03549 -0.00413 0.01011 -0.01098 -0.00408 2.03141 A25 2.11072 -0.00029 -0.01472 -0.00818 -0.02406 2.08666 A26 2.12041 0.00519 0.01063 0.03123 0.04095 2.16136 A27 2.02747 -0.00302 0.00818 -0.00787 -0.00046 2.02700 A28 2.12184 0.00484 0.01274 0.03062 0.04080 2.16264 A29 2.11318 -0.00085 -0.01326 -0.00841 -0.02451 2.08867 A30 1.91114 -0.02007 0.00000 0.00000 0.00000 1.91114 A31 2.06489 -0.00435 0.00682 -0.01255 -0.00501 2.05989 A32 1.95656 0.01113 -0.05385 0.03455 -0.02045 1.93611 A33 1.99269 -0.00158 0.02865 -0.00783 0.02085 2.01354 A34 1.97386 0.00041 -0.00014 -0.03982 -0.04483 1.92903 A35 1.74881 0.00007 0.02008 0.05066 0.07655 1.82537 A36 1.94940 -0.00174 0.00143 0.00098 0.00240 1.95180 A37 1.90219 0.00011 0.03747 -0.01705 0.02237 1.92457 A38 1.93955 -0.00131 -0.03321 0.00892 -0.02138 1.91816 A39 1.94159 0.00279 -0.01825 -0.00110 -0.02846 1.91313 A40 2.11491 -0.01345 -0.07115 -0.03897 -0.11145 2.00346 A41 1.94992 -0.00057 0.00346 0.00278 0.00411 1.95403 A42 1.95772 0.00029 0.00167 -0.03813 -0.03782 1.91990 A43 1.79002 -0.00180 0.00737 0.04662 0.05627 1.84629 A44 1.94153 -0.00159 -0.04497 0.01335 -0.03063 1.91090 A45 1.91129 0.00383 0.01043 -0.00263 0.00321 1.91449 A46 1.90692 0.00004 0.02918 -0.02021 0.01036 1.91729 A47 2.10241 -0.01331 -0.08143 -0.03101 -0.10986 1.99256 D1 0.00122 -0.00070 -0.02808 -0.03021 -0.05740 -0.05618 D2 -2.70299 0.00727 0.11250 0.05561 0.16448 -2.53852 D3 2.93748 0.00078 0.02332 0.05170 0.07722 3.01469 D4 0.23326 0.00875 0.16390 0.13752 0.29909 0.53236 D5 -1.63333 0.00111 0.01761 0.00049 0.02267 -1.61066 D6 1.94564 0.00908 0.15819 0.08631 0.24455 2.19019 D7 -0.00667 0.00143 0.04670 0.05178 0.09740 0.09073 D8 -2.98267 0.00032 0.00458 -0.01476 -0.01150 -2.99418 D9 1.57438 0.00550 0.05833 0.01695 0.07286 1.64724 D10 0.23114 0.00134 -0.04689 -0.03562 -0.08039 0.15075 D11 -1.67857 -0.00027 -0.06590 -0.02543 -0.08775 -1.76631 D12 2.56503 0.00107 -0.04423 -0.03033 -0.07504 2.49000 D13 0.00427 -0.00024 -0.00015 -0.00170 -0.00260 0.00167 D14 -2.65053 0.00747 0.15397 0.07872 0.22105 -2.42949 D15 2.64606 -0.00760 -0.16100 -0.08064 -0.23021 2.41585 D16 -0.00874 0.00011 -0.00688 -0.00022 -0.00656 -0.01531 D17 -0.00857 0.00113 0.02825 0.03335 0.06202 0.05344 D18 -2.98058 0.00010 -0.02253 -0.04084 -0.06356 -3.04414 D19 1.51991 -0.00076 -0.00177 0.01382 0.01201 1.53192 D20 2.70271 -0.00724 -0.11049 -0.05312 -0.16226 2.54045 D21 -0.26930 -0.00827 -0.16126 -0.12731 -0.28784 -0.55714 D22 -2.05200 -0.00913 -0.14050 -0.07266 -0.21226 -2.26426 D23 0.00945 -0.00159 -0.04675 -0.05306 -0.09918 -0.08974 D24 3.01392 -0.00077 -0.00560 0.00734 0.00244 3.01636 D25 -1.56225 -0.00572 -0.06066 -0.01267 -0.07243 -1.63468 D26 -0.05348 -0.00063 -0.00886 0.00921 -0.00276 -0.05624 D27 1.86006 -0.00089 0.00982 -0.00302 0.00383 1.86389 D28 -2.39531 -0.00125 -0.00675 0.00815 0.00074 -2.39457 D29 3.04987 0.00035 -0.03635 0.01168 -0.02723 3.02264 D30 0.10002 -0.00459 -0.06923 -0.06089 -0.12955 -0.02954 D31 -0.85362 0.00595 -0.04615 0.02550 -0.02225 -0.87587 D32 2.47971 0.00101 -0.07903 -0.04706 -0.12458 2.35513 D33 -1.36644 -0.00158 0.08657 -0.00169 0.08289 -1.28356 D34 2.89467 -0.00192 0.03264 0.00587 0.03389 2.92856 D35 0.83707 -0.00445 0.04219 -0.02090 0.02244 0.85951 D36 1.04444 0.00241 0.07141 0.00761 0.07804 1.12249 D37 -0.97762 0.00208 0.01749 0.01516 0.02905 -0.94858 D38 -3.03523 -0.00046 0.02704 -0.01161 0.01760 -3.01763 D39 -0.02455 0.00032 0.00021 0.00400 0.00521 -0.01934 D40 -2.95112 -0.00449 -0.03334 -0.06814 -0.10328 -3.05440 D41 2.92416 0.00463 0.02969 0.07232 0.10445 3.02860 D42 -0.00241 -0.00019 -0.00385 0.00017 -0.00404 -0.00646 D43 -3.02521 -0.00097 0.03172 -0.01655 0.01661 -3.00860 D44 0.88227 -0.00679 0.04298 -0.03098 0.01313 0.89540 D45 -0.09750 0.00457 0.06921 0.06038 0.12874 0.03125 D46 -2.47320 -0.00124 0.08047 0.04595 0.12527 -2.34793 D47 -0.81614 0.00443 -0.03325 0.01932 -0.01552 -0.83166 D48 1.37763 0.00208 -0.08983 0.00946 -0.08045 1.29718 D49 -2.86162 0.00122 -0.05099 -0.00509 -0.05469 -2.91631 D50 3.05822 0.00046 -0.01519 0.00873 -0.00765 3.05057 D51 -1.03119 -0.00189 -0.07177 -0.00112 -0.07259 -1.10378 D52 1.01274 -0.00274 -0.03293 -0.01567 -0.04682 0.96592 D53 -0.80183 0.00577 0.06995 0.00549 0.07055 -0.73128 D54 -2.87714 0.00523 0.04747 0.03224 0.07177 -2.80537 D55 1.26153 0.00496 0.07514 0.03341 0.10232 1.36385 D56 -0.02143 0.00046 -0.00572 0.00220 -0.00218 -0.02362 D57 -2.22409 0.00176 0.02588 0.04019 0.06649 -2.15760 D58 1.94945 0.00020 0.01097 0.05863 0.07102 2.02047 D59 2.20073 -0.00141 -0.03218 -0.04307 -0.07510 2.12563 D60 -0.00193 -0.00011 -0.00059 -0.00508 -0.00643 -0.00836 D61 -2.11157 -0.00167 -0.01549 0.01336 -0.00191 -2.11348 D62 -1.95956 -0.00024 -0.02058 -0.05942 -0.08017 -2.03973 D63 2.12097 0.00106 0.01102 -0.02143 -0.01149 2.10947 D64 0.01133 -0.00050 -0.00389 -0.00299 -0.00697 0.00436 D65 0.66097 -0.00306 -0.01210 0.01306 0.00023 0.66120 D66 -1.41187 -0.00318 -0.02438 -0.01351 -0.03744 -1.44931 D67 2.74082 -0.00366 0.00595 -0.01547 -0.00819 2.73264 Item Value Threshold Converged? Maximum Force 0.016605 0.000450 NO RMS Force 0.004124 0.000300 NO Maximum Displacement 0.355541 0.001800 NO RMS Displacement 0.066025 0.001200 NO Predicted change in Energy=-2.013266D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550636 -0.997748 2.477058 2 6 0 0.138486 -0.640794 2.147230 3 6 0 0.095024 0.822968 2.123738 4 6 0 1.478878 1.276521 2.437123 5 1 0 -0.634026 -1.271304 2.589651 6 1 0 -0.726199 1.412229 2.537562 7 8 0 2.327424 0.168206 2.569853 8 8 0 2.121294 -2.044717 2.732692 9 8 0 1.984076 2.371200 2.631102 10 6 0 -0.084131 -1.288910 0.268298 11 6 0 -1.261980 -0.660703 -0.328363 12 6 0 -1.265369 0.696129 -0.371862 13 6 0 -0.098745 1.362573 0.207678 14 1 0 -0.098011 -2.375852 0.422936 15 1 0 -2.114679 -1.285184 -0.631877 16 1 0 -2.117941 1.296392 -0.719735 17 1 0 -0.124796 2.457078 0.305329 18 6 0 1.187256 -0.730156 -0.338908 19 1 0 1.331051 -1.120897 -1.373233 20 1 0 2.004957 -1.097443 0.331567 21 6 0 1.185129 0.792178 -0.355622 22 1 0 1.337058 1.153154 -1.400421 23 1 0 2.007829 1.179455 0.305555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493442 0.000000 3 C 2.357679 1.464595 0.000000 4 C 2.275752 2.357284 1.489622 0.000000 5 H 2.204598 1.090896 2.265957 3.313463 0.000000 6 H 3.315965 2.261624 1.092193 2.211531 2.685620 7 O 1.404087 2.371611 2.368828 1.402146 3.292835 8 O 1.219485 2.499058 3.563736 3.395686 2.865382 9 O 3.400207 3.565451 2.494585 1.221136 4.485978 10 C 2.763306 2.000000 2.816875 3.705164 2.385660 11 C 3.986828 2.844339 3.171047 4.348914 3.046632 12 C 4.349190 3.178679 2.845132 3.969653 3.611087 13 C 3.666287 2.798503 2.000001 2.732531 3.591326 14 H 2.972646 2.457549 3.628008 4.459077 2.490380 15 H 4.814834 3.635303 4.113454 5.375383 3.545528 16 H 5.379686 4.130816 3.634100 4.785734 4.443771 17 H 4.411269 3.613685 2.454638 2.917195 4.402075 18 C 2.851897 2.699775 3.109629 3.437753 3.490898 19 H 3.858513 3.747848 4.187503 4.504251 4.425900 20 H 2.195331 2.643648 3.247723 3.216494 3.477556 21 C 3.370683 3.068084 2.708598 2.849614 4.030125 22 H 4.439238 4.152186 3.751182 3.842144 5.067922 23 H 3.108805 3.193668 2.663024 2.198361 4.266463 6 7 8 9 10 6 H 0.000000 7 O 3.297462 0.000000 8 O 4.482942 2.228460 0.000000 9 O 2.876450 2.230431 4.419216 0.000000 10 C 3.585800 3.638124 3.392400 4.822523 0.000000 11 C 3.577378 4.687278 4.767819 5.337391 1.462183 12 C 3.044380 4.673388 5.349765 4.731019 2.396979 13 C 2.413404 3.590639 4.786846 3.350888 2.652217 14 H 4.383586 4.118765 3.220239 5.634322 1.097975 15 H 4.387397 5.665307 5.462662 6.388737 2.221138 16 H 3.544057 5.644065 6.407291 5.404614 3.434586 17 H 2.536978 4.047269 5.585979 3.140690 3.746392 18 C 4.065120 3.250836 3.469182 4.367412 1.515694 19 H 5.093458 4.266436 4.282119 5.353118 2.173842 20 H 4.315563 2.591482 2.583847 4.161704 2.098797 21 C 3.522520 3.201966 4.296750 3.471619 2.516193 22 H 4.453297 4.208803 5.284319 4.260920 3.281474 23 H 3.537082 2.500363 4.037221 2.613233 3.235817 11 12 13 14 15 11 C 0.000000 12 C 1.357533 0.000000 13 C 2.394599 1.463224 0.000000 14 H 2.204771 3.381050 3.744618 0.000000 15 H 1.099633 2.171298 3.432122 2.523715 0.000000 16 H 2.171649 1.099186 2.222977 4.344098 2.583072 17 H 3.378655 2.204639 1.099160 4.834435 4.340796 18 C 2.450244 2.837383 2.516361 2.222754 3.361051 19 H 2.833256 3.323510 3.272801 2.615980 3.528406 20 H 3.361418 3.795622 3.239227 2.462753 4.234958 21 C 2.846041 2.452434 1.513602 3.505570 3.909026 22 H 3.345800 2.835388 2.165957 4.223498 4.295420 23 H 3.805219 3.377325 2.116783 4.133831 4.893700 16 17 18 19 20 16 H 0.000000 17 H 2.524000 0.000000 18 C 3.895671 3.506420 0.000000 19 H 4.262146 4.211765 1.114981 0.000000 20 H 4.882005 4.143809 1.119407 1.833314 0.000000 21 C 3.361114 2.219155 1.522428 2.171793 2.171408 22 H 3.524325 2.597463 2.167050 2.274222 2.917372 23 H 4.252867 2.486043 2.176072 2.927111 2.277049 21 22 23 21 C 0.000000 22 H 1.115791 0.000000 23 H 1.124266 1.833298 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 1.427818 1.142721 -0.205094 2 6 0 0.278463 0.728041 -1.063810 3 6 0 0.293906 -0.736471 -1.066215 4 6 0 1.446460 -1.132949 -0.209829 5 1 0 0.089452 1.341854 -1.945605 6 1 0 0.102814 -1.343721 -1.953693 7 8 0 2.049721 0.007570 0.339083 8 8 0 1.947577 2.215247 0.053138 9 8 0 1.966823 -2.203921 0.061125 10 6 0 -1.323793 1.320476 -0.023716 11 6 0 -2.513496 0.636348 -0.528251 12 6 0 -2.491867 -0.720425 -0.488298 13 6 0 -1.268122 -1.330561 0.032480 14 1 0 -1.260610 2.409797 -0.145932 15 1 0 -3.322251 1.222562 -0.988098 16 1 0 -3.282920 -1.358917 -0.906356 17 1 0 -1.164651 -2.422502 -0.039007 18 6 0 -0.940722 0.791792 1.344158 19 1 0 -1.651945 1.161237 2.119307 20 1 0 0.083274 1.204407 1.529229 21 6 0 -0.890930 -0.729610 1.369482 22 1 0 -1.573319 -1.111154 2.165572 23 1 0 0.160889 -1.070910 1.572375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2778703 0.8627692 0.6539198 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0148218019 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) = -0.558811009365E-01 A.U. after 18 cycles Convg = 0.3945D-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 -0.005470050 0.000824097 0.008194722 2 6 -0.009407545 -0.020166527 -0.055021146 3 6 -0.011257393 0.014665997 -0.057864790 4 6 -0.003244209 0.003959244 0.008110805 5 1 -0.005213771 0.002031375 0.005576040 6 1 -0.003747398 -0.001800977 0.003976197 7 8 0.004663928 -0.000518511 0.002809168 8 8 0.003007608 -0.003139014 -0.001946763 9 8 0.001942965 0.000349993 -0.001715242 10 6 0.009856843 0.023098833 0.023119015 11 6 -0.000299115 0.001019489 0.016924429 12 6 0.000267089 -0.000666357 0.019192025 13 6 0.008433952 -0.018390194 0.024967726 14 1 -0.000741709 -0.002125284 0.001798110 15 1 0.002131741 0.001092007 -0.001101396 16 1 0.001992780 -0.000995761 -0.000812373 17 1 -0.000817971 0.001789687 0.001657389 18 6 -0.006296384 -0.002449261 0.012646505 19 1 0.000548551 -0.002604439 -0.001134824 20 1 0.010350477 -0.001146607 -0.008792648 21 6 -0.004194171 0.002533796 0.010265247 22 1 0.000895800 0.002806276 -0.001220611 23 1 0.006597981 -0.000167863 -0.009627584 ------------------------------------------------------------------- Cartesian Forces: Max 0.057864790 RMS 0.012691827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.041011204 RMS 0.006765667 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= -2.08D-02 DEPred=-2.01D-02 R= 1.03D+00 SS= 1.41D+00 RLast= 1.08D+00 DXNew= 4.0363D+00 3.2535D+00 Trust test= 1.03D+00 RLast= 1.08D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01543 0.01630 0.01822 0.01898 0.02255 Eigenvalues --- 0.02387 0.02599 0.02804 0.02871 0.03421 Eigenvalues --- 0.03580 0.04076 0.04408 0.04543 0.05220 Eigenvalues --- 0.06284 0.06915 0.07147 0.07899 0.08167 Eigenvalues --- 0.09532 0.09957 0.10689 0.11546 0.12010 Eigenvalues --- 0.13011 0.13301 0.15321 0.15905 0.16069 Eigenvalues --- 0.17412 0.17652 0.18362 0.20557 0.20843 Eigenvalues --- 0.23926 0.24431 0.27543 0.28588 0.30297 Eigenvalues --- 0.30987 0.31019 0.31696 0.31843 0.32775 Eigenvalues --- 0.33371 0.33560 0.33603 0.33641 0.33752 Eigenvalues --- 0.36661 0.39494 0.42942 0.44857 0.51051 Eigenvalues --- 0.53332 0.60024 0.96953 1.071191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-4.41482369D-03 EMin= 1.54319310D-02 Quartic linear search produced a step of 0.40580. Iteration 1 RMS(Cart)= 0.03004262 RMS(Int)= 0.00205273 Iteration 2 RMS(Cart)= 0.00133742 RMS(Int)= 0.00168370 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00168370 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00168370 Iteration 1 RMS(Cart)= 0.00017258 RMS(Int)= 0.00009378 Iteration 2 RMS(Cart)= 0.00008196 RMS(Int)= 0.00010331 Iteration 3 RMS(Cart)= 0.00005517 RMS(Int)= 0.00011547 Iteration 4 RMS(Cart)= 0.00004113 RMS(Int)= 0.00012507 Iteration 5 RMS(Cart)= 0.00003080 RMS(Int)= 0.00013230 Iteration 6 RMS(Cart)= 0.00002285 RMS(Int)= 0.00013769 Iteration 7 RMS(Cart)= 0.00001682 RMS(Int)= 0.00014169 Iteration 8 RMS(Cart)= 0.00001233 RMS(Int)= 0.00014464 Iteration 9 RMS(Cart)= 0.00000901 RMS(Int)= 0.00014681 Iteration 10 RMS(Cart)= 0.00000657 RMS(Int)= 0.00014840 Iteration 11 RMS(Cart)= 0.00000479 RMS(Int)= 0.00014957 Iteration 12 RMS(Cart)= 0.00000349 RMS(Int)= 0.00015041 Iteration 13 RMS(Cart)= 0.00000254 RMS(Int)= 0.00015103 Iteration 14 RMS(Cart)= 0.00000185 RMS(Int)= 0.00015149 Iteration 15 RMS(Cart)= 0.00000135 RMS(Int)= 0.00015181 Iteration 16 RMS(Cart)= 0.00000098 RMS(Int)= 0.00015205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82220 0.00760 -0.01419 0.00843 -0.00615 2.81604 R2 2.65334 0.00361 0.00471 0.00310 0.00732 2.66066 R3 2.30449 0.00369 0.00438 -0.00210 0.00227 2.30677 R4 4.14858 0.00584 0.12656 0.03345 0.16066 4.30924 R5 2.76768 0.00499 0.02118 0.00016 0.02245 2.79014 R6 2.06149 0.00953 0.00386 0.01130 0.01534 2.07683 R7 3.77945 -0.04101 0.00000 0.00000 0.00000 3.77945 R8 2.81498 0.00901 -0.00937 0.00950 0.00045 2.81543 R9 2.06395 0.00931 0.00381 0.01039 0.01414 2.07809 R10 3.77946 -0.04020 0.00000 0.00000 0.00000 3.77946 R11 2.64967 0.00422 0.00505 0.00376 0.00866 2.65833 R12 2.30761 0.00085 0.00314 -0.00334 -0.00021 2.30741 R13 4.15430 0.00604 0.12894 0.03589 0.16499 4.31929 R14 4.50824 -0.00858 0.13976 0.02309 0.16256 4.67081 R15 4.56067 -0.01041 0.13376 0.00305 0.13690 4.69757 R16 2.76313 -0.00920 0.01592 -0.01959 -0.00423 2.75889 R17 2.07487 0.00237 -0.00579 0.01075 0.00496 2.07983 R18 2.86425 -0.00878 -0.00090 -0.01349 -0.01460 2.84965 R19 2.56537 -0.00458 0.00223 -0.02671 -0.02429 2.54108 R20 2.07800 -0.00197 0.00115 -0.00900 -0.00785 2.07015 R21 2.76509 -0.01020 0.01675 -0.02293 -0.00544 2.75965 R22 2.07716 -0.00183 0.00089 -0.00835 -0.00746 2.06970 R23 2.07711 0.00195 -0.00571 0.00966 0.00395 2.08106 R24 2.86029 -0.00769 -0.00175 -0.00758 -0.00927 2.85103 R25 2.10701 0.00204 0.00140 0.00590 0.00730 2.11431 R26 2.11537 0.00001 -0.00369 0.00766 0.00428 2.11966 R27 2.87697 0.00040 0.00606 -0.00304 0.00210 2.87907 R28 2.10854 0.00217 0.00217 0.00625 0.00842 2.11696 R29 2.12455 -0.00365 -0.00318 0.00001 -0.00305 2.12150 A1 1.91690 0.00178 0.00290 -0.00047 0.00170 1.91860 A2 2.33779 -0.00122 0.00326 0.00381 0.00540 2.34319 A3 1.56150 0.00564 0.00094 0.00309 0.00456 1.56606 A4 2.02660 -0.00067 -0.00040 -0.00325 -0.00529 2.02131 A5 1.55860 -0.00203 -0.03091 0.00719 -0.02547 1.53314 A6 1.63989 -0.00224 -0.01684 -0.00976 -0.02563 1.61426 A7 1.84469 -0.00084 -0.00086 0.00022 -0.00022 1.84447 A8 2.02850 0.00081 -0.01821 0.02476 -0.00194 2.02656 A9 2.16897 -0.00357 -0.03516 -0.02265 -0.06308 2.10589 A10 1.84768 -0.00087 -0.00325 0.00219 -0.00244 1.84524 A11 2.15970 -0.00328 -0.03560 -0.02159 -0.06261 2.09709 A12 2.04265 0.00023 -0.01417 0.01376 -0.00905 2.03359 A13 1.91926 0.00099 0.00218 -0.00261 -0.00046 1.91879 A14 2.33325 -0.00026 0.00180 0.00809 0.00805 2.34130 A15 1.57689 0.00552 -0.00405 -0.00687 -0.01034 1.56656 A16 2.02994 -0.00082 0.00018 -0.00575 -0.00685 2.02309 A17 1.48195 -0.00144 -0.01769 0.02309 0.00465 1.48660 A18 1.66500 -0.00243 -0.01946 -0.00601 -0.02522 1.63978 A19 1.89159 -0.00094 -0.00284 0.00387 0.00049 1.89208 A20 1.91112 -0.01945 0.00000 0.00000 0.00000 1.91112 A21 2.06304 -0.00400 -0.00083 -0.00837 -0.00941 2.05363 A22 1.93247 0.01170 -0.00866 0.03731 0.02877 1.96124 A23 2.01747 -0.00322 0.00828 -0.00209 0.00555 2.02302 A24 2.03141 -0.00253 -0.00166 -0.00741 -0.01022 2.02119 A25 2.08666 0.00143 -0.00976 0.00976 -0.00087 2.08580 A26 2.16136 0.00124 0.01662 -0.00186 0.01392 2.17528 A27 2.02700 -0.00212 -0.00019 -0.00890 -0.00921 2.01779 A28 2.16264 0.00117 0.01656 -0.00053 0.01441 2.17705 A29 2.08867 0.00113 -0.00995 0.01008 -0.00156 2.08712 A30 1.91114 -0.02158 0.00000 0.00000 0.00000 1.91114 A31 2.05989 -0.00383 -0.00203 -0.00601 -0.00858 2.05131 A32 1.93611 0.01103 -0.00830 0.03519 0.02646 1.96258 A33 2.01354 -0.00259 0.00846 0.00053 0.00879 2.02232 A34 1.92903 0.00246 -0.01819 -0.00683 -0.02704 1.90199 A35 1.82537 -0.00056 0.03107 0.03663 0.07033 1.89570 A36 1.95180 -0.00403 0.00097 -0.01484 -0.01388 1.93792 A37 1.92457 -0.00108 0.00908 -0.02540 -0.01513 1.90943 A38 1.91816 -0.00029 -0.00868 0.00942 0.00185 1.92001 A39 1.91313 0.00354 -0.01155 0.00126 -0.01466 1.89847 A40 2.00346 -0.01298 -0.04523 -0.02434 -0.07015 1.93331 A41 1.95403 -0.00311 0.00167 -0.01337 -0.01248 1.94155 A42 1.91990 0.00226 -0.01535 -0.00313 -0.01892 1.90098 A43 1.84629 -0.00154 0.02284 0.03400 0.05816 1.90445 A44 1.91090 0.00007 -0.01243 0.01669 0.00494 1.91584 A45 1.91449 0.00306 0.00130 -0.01163 -0.01287 1.90162 A46 1.91729 -0.00075 0.00421 -0.02310 -0.01840 1.89889 A47 1.99256 -0.01233 -0.04458 -0.01719 -0.06090 1.93166 D1 -0.05618 0.00103 -0.02329 0.02373 0.00103 -0.05515 D2 -2.53852 0.00670 0.06674 0.03175 0.09798 -2.44053 D3 3.01469 -0.00106 0.03134 0.02527 0.05745 3.07215 D4 0.53236 0.00461 0.12137 0.03329 0.15440 0.68676 D5 -1.61066 0.00118 0.00920 0.01496 0.02650 -1.58416 D6 2.19019 0.00685 0.09924 0.02298 0.12345 2.31364 D7 0.09073 -0.00143 0.03953 -0.03273 0.00622 0.09695 D8 -2.99418 0.00029 -0.00467 -0.03426 -0.03909 -3.03327 D9 1.64724 0.00380 0.02957 -0.02684 0.00180 1.64904 D10 0.15075 0.00324 -0.03262 -0.01941 -0.05081 0.09994 D11 -1.76631 0.00151 -0.03561 -0.01879 -0.05280 -1.81911 D12 2.49000 0.00238 -0.03045 -0.01584 -0.04622 2.44378 D13 0.00167 -0.00028 -0.00105 -0.00574 -0.00730 -0.00562 D14 -2.42949 0.00447 0.08970 -0.00604 0.07773 -2.35176 D15 2.41585 -0.00428 -0.09342 0.00965 -0.07829 2.33757 D16 -0.01531 0.00048 -0.00266 0.00935 0.00673 -0.00857 D17 0.05344 -0.00058 0.02517 -0.01401 0.01136 0.06480 D18 -3.04414 0.00180 -0.02579 -0.00574 -0.03169 -3.07584 D19 1.53192 -0.00013 0.00487 0.00814 0.01255 1.54447 D20 2.54045 -0.00659 -0.06585 -0.03020 -0.09573 2.44472 D21 -0.55714 -0.00422 -0.11681 -0.02193 -0.13878 -0.69592 D22 -2.26426 -0.00614 -0.08614 -0.00806 -0.09453 -2.35879 D23 -0.08974 0.00129 -0.04025 0.02909 -0.01094 -0.10067 D24 3.01636 -0.00062 0.00099 0.02280 0.02380 3.04016 D25 -1.63468 -0.00399 -0.02939 0.02773 -0.00164 -1.63632 D26 -0.05624 -0.00206 -0.00112 0.00610 0.00408 -0.05216 D27 1.86389 -0.00154 0.00155 0.00352 0.00442 1.86831 D28 -2.39457 -0.00232 0.00030 -0.00053 -0.00081 -2.39538 D29 3.02264 -0.00099 -0.01105 -0.02728 -0.03943 2.98321 D30 -0.02954 -0.00267 -0.05257 -0.03293 -0.08503 -0.11457 D31 -0.87587 0.00322 -0.00903 0.00411 -0.00634 -0.88221 D32 2.35513 0.00154 -0.05055 -0.00154 -0.05194 2.30319 D33 -1.28356 -0.00247 0.03364 -0.01007 0.02264 -1.26092 D34 2.92856 -0.00210 0.01375 0.00248 0.01482 2.94338 D35 0.85951 -0.00392 0.00911 -0.01328 -0.00291 0.85660 D36 1.12249 0.00102 0.03167 0.01684 0.04783 1.17032 D37 -0.94858 0.00139 0.01179 0.02939 0.04001 -0.90857 D38 -3.01763 -0.00042 0.00714 0.01363 0.02228 -2.99535 D39 -0.01934 0.00016 0.00212 0.00450 0.00702 -0.01232 D40 -3.05440 -0.00186 -0.04191 -0.00312 -0.04577 -3.10017 D41 3.02860 0.00193 0.04238 0.01106 0.05432 3.08293 D42 -0.00646 -0.00010 -0.00164 0.00344 0.00154 -0.00492 D43 -3.00860 0.00061 0.00674 0.02594 0.03316 -2.97545 D44 0.89540 -0.00394 0.00533 -0.00944 -0.00314 0.89226 D45 0.03125 0.00255 0.05224 0.03259 0.08411 0.11536 D46 -2.34793 -0.00199 0.05083 -0.00278 0.04781 -2.30012 D47 -0.83166 0.00335 -0.00630 0.00294 -0.00480 -0.83646 D48 1.29718 0.00291 -0.03265 0.01292 -0.01968 1.27750 D49 -2.91631 0.00232 -0.02219 0.00326 -0.01870 -2.93500 D50 3.05057 -0.00027 -0.00311 -0.02776 -0.03210 3.01847 D51 -1.10378 -0.00070 -0.02946 -0.01778 -0.04697 -1.15075 D52 0.96592 -0.00129 -0.01900 -0.02745 -0.04600 0.91992 D53 -0.73128 0.00650 0.02863 0.02089 0.04693 -0.68435 D54 -2.80537 0.00446 0.02913 0.02095 0.04680 -2.75857 D55 1.36385 0.00324 0.04152 0.02466 0.06306 1.42691 D56 -0.02362 0.00057 -0.00089 0.00770 0.00746 -0.01616 D57 -2.15760 -0.00026 0.02698 0.00899 0.03620 -2.12140 D58 2.02047 -0.00128 0.02882 0.03425 0.06359 2.08406 D59 2.12563 0.00071 -0.03048 -0.00462 -0.03487 2.09075 D60 -0.00836 -0.00012 -0.00261 -0.00333 -0.00613 -0.01449 D61 -2.11348 -0.00114 -0.00077 0.02194 0.02126 -2.09222 D62 -2.03973 0.00145 -0.03253 -0.02930 -0.06155 -2.10128 D63 2.10947 0.00062 -0.00466 -0.02801 -0.03281 2.07666 D64 0.00436 -0.00040 -0.00283 -0.00275 -0.00542 -0.00107 D65 0.66120 -0.00523 0.00009 -0.01098 -0.01028 0.65092 D66 -1.44931 -0.00228 -0.01519 -0.00864 -0.02269 -1.47200 D67 2.73264 -0.00382 -0.00332 -0.00744 -0.00973 2.72290 Item Value Threshold Converged? Maximum Force 0.009985 0.000450 NO RMS Force 0.002546 0.000300 NO Maximum Displacement 0.128413 0.001800 NO RMS Displacement 0.030343 0.001200 NO Predicted change in Energy=-4.339051D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530544 -1.007788 2.501181 2 6 0 0.129289 -0.644913 2.146982 3 6 0 0.095308 0.830815 2.114425 4 6 0 1.475431 1.274159 2.458511 5 1 0 -0.661207 -1.212548 2.657604 6 1 0 -0.729714 1.375134 2.596450 7 8 0 2.316658 0.155887 2.602363 8 8 0 2.107558 -2.060094 2.724307 9 8 0 2.000118 2.362678 2.633832 10 6 0 -0.075526 -1.265927 0.256905 11 6 0 -1.266160 -0.657751 -0.329563 12 6 0 -1.276880 0.686241 -0.371276 13 6 0 -0.101167 1.344655 0.191570 14 1 0 -0.096218 -2.349787 0.447000 15 1 0 -2.091387 -1.297535 -0.660847 16 1 0 -2.109118 1.292387 -0.744798 17 1 0 -0.143036 2.437417 0.321462 18 6 0 1.198873 -0.726165 -0.341873 19 1 0 1.310458 -1.125849 -1.380918 20 1 0 2.062974 -1.070865 0.284757 21 6 0 1.188683 0.797120 -0.367595 22 1 0 1.310653 1.159126 -1.420699 23 1 0 2.047089 1.177976 0.247572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490185 0.000000 3 C 2.364306 1.476478 0.000000 4 C 2.283011 2.364738 1.489862 0.000000 5 H 2.206846 1.099012 2.245593 3.284596 0.000000 6 H 3.285751 2.240647 1.099678 2.211761 2.589311 7 O 1.407961 2.373444 2.372342 1.406729 3.277705 8 O 1.220688 2.499918 3.574698 3.404038 2.896350 9 O 3.405604 3.575280 2.498937 1.221027 4.457068 10 C 2.771799 2.000000 2.806402 3.701969 2.471685 11 C 3.994646 2.842661 3.168991 4.361417 3.097892 12 C 4.359171 3.176619 2.842976 3.991061 3.627474 13 C 3.678419 2.799129 2.000002 2.762183 3.596422 14 H 2.943972 2.418137 3.596278 4.432746 2.549371 15 H 4.816716 3.638849 4.124760 5.391308 3.614520 16 H 5.392061 4.138356 3.639739 4.807340 4.466261 17 H 4.406981 3.592693 2.419235 2.922257 4.364436 18 C 2.876156 2.710168 3.110538 3.452526 3.562770 19 H 3.890124 3.751338 4.185994 4.530836 4.494957 20 H 2.280350 2.718171 3.291775 3.251085 3.615472 21 C 3.406529 3.086240 2.712385 2.880394 4.075867 22 H 4.486090 4.168756 3.752593 3.884412 5.113279 23 H 3.181688 3.257091 2.723071 2.285672 4.342549 6 7 8 9 10 6 H 0.000000 7 O 3.281307 0.000000 8 O 4.457270 2.229163 0.000000 9 O 2.903208 2.229599 4.425002 0.000000 10 C 3.588403 3.639406 3.388899 4.808830 0.000000 11 C 3.603047 4.700509 4.761793 5.345398 1.459943 12 C 3.095378 4.694393 5.345972 4.751824 2.376725 13 C 2.485849 3.615379 4.783883 3.378818 2.611524 14 H 4.347009 4.092183 3.182244 5.602158 1.100599 15 H 4.428013 5.673785 5.447192 6.402537 2.215166 16 H 3.615735 5.664151 6.407354 5.426461 3.418168 17 H 2.578411 4.056844 5.573728 3.153688 3.704521 18 C 4.094954 3.270472 3.465045 4.363229 1.507969 19 H 5.122174 4.303698 4.284980 5.363177 2.150124 20 H 4.373321 2.634497 2.632864 4.160687 2.147558 21 C 3.577696 3.241012 4.309045 3.481086 2.498877 22 H 4.510791 4.266563 5.308438 4.285221 3.258332 23 H 3.642353 2.581158 4.077128 2.664575 3.237011 11 12 13 14 15 11 C 0.000000 12 C 1.344682 0.000000 13 C 2.374535 1.460345 0.000000 14 H 2.198818 3.358721 3.703264 0.000000 15 H 1.095478 2.163941 3.415956 2.513018 0.000000 16 H 2.164726 1.095240 2.216164 4.328693 2.591344 17 H 3.356383 2.198205 1.101251 4.789078 4.325606 18 C 2.466013 2.850458 2.502591 2.221650 3.354701 19 H 2.821954 3.316228 3.250968 2.611138 3.481454 20 H 3.410452 3.830460 3.244522 2.514771 4.266645 21 C 2.853831 2.468058 1.508699 3.495362 3.902876 22 H 3.336404 2.832003 2.151062 4.216640 4.264556 23 H 3.831527 3.416658 2.155440 4.132632 4.907175 16 17 18 19 20 16 H 0.000000 17 H 2.512664 0.000000 18 C 3.896114 3.499855 0.000000 19 H 4.236274 4.208041 1.118844 0.000000 20 H 4.904211 4.144378 1.121674 1.828599 0.000000 21 C 3.356049 2.222352 1.523537 2.177031 2.163172 22 H 3.488472 2.604297 2.175014 2.285322 2.906445 23 H 4.274569 2.527509 2.166257 2.915856 2.249204 21 22 23 21 C 0.000000 22 H 1.120246 0.000000 23 H 1.122650 1.823683 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 1.438444 1.145779 -0.219799 2 6 0 0.281570 0.732514 -1.063307 3 6 0 0.291489 -0.743923 -1.058527 4 6 0 1.458010 -1.137148 -0.219306 5 1 0 0.143305 1.288978 -2.000888 6 1 0 0.151857 -1.300316 -1.996728 7 8 0 2.065277 0.008963 0.325253 8 8 0 1.939330 2.220090 0.071832 9 8 0 1.970898 -2.204796 0.077308 10 6 0 -1.321108 1.299482 -0.009755 11 6 0 -2.511212 0.641548 -0.540987 12 6 0 -2.498430 -0.702790 -0.513385 13 6 0 -1.287359 -1.311521 0.030087 14 1 0 -1.230442 2.386675 -0.155036 15 1 0 -3.319240 1.247926 -0.964622 16 1 0 -3.295462 -1.342665 -0.906895 17 1 0 -1.172812 -2.401439 -0.078139 18 6 0 -0.940764 0.783081 1.355031 19 1 0 -1.680135 1.159692 2.105569 20 1 0 0.080583 1.169014 1.612049 21 6 0 -0.908512 -0.739997 1.373965 22 1 0 -1.622734 -1.124540 2.146600 23 1 0 0.128261 -1.079525 1.638850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2767576 0.8562721 0.6523874 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 470.4067624249 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) = -0.602428938977E-01 A.U. after 13 cycles Convg = 0.7014D-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 0.000109801 0.001109846 0.002123492 2 6 -0.012321818 -0.012229813 -0.051759545 3 6 -0.012857599 0.008055053 -0.052114916 4 6 -0.000021097 0.000300438 0.001144559 5 1 -0.001002190 0.000980100 -0.001670247 6 1 -0.000215943 -0.000546274 -0.002446362 7 8 -0.001107969 -0.000495454 0.003485946 8 8 0.001030236 -0.000575974 -0.000780587 9 8 0.000804440 -0.000028924 -0.000517173 10 6 0.011736468 0.008296955 0.040666315 11 6 0.001509778 -0.010810981 0.012619773 12 6 0.001840678 0.011076545 0.013341185 13 6 0.012098045 -0.005090222 0.040688909 14 1 -0.000099760 -0.002025382 -0.000830552 15 1 -0.000855871 -0.000586624 -0.000402570 16 1 -0.000974036 0.000557628 -0.000284575 17 1 0.000059859 0.001604299 -0.000873954 18 6 -0.004243016 0.000053111 0.005226912 19 1 0.001628889 -0.001382580 -0.000407645 20 1 0.003398826 -0.002825674 -0.005348921 21 6 -0.003778362 0.001100923 0.002989523 22 1 0.001103057 0.001290859 -0.000009865 23 1 0.002157584 0.002172148 -0.004839702 ------------------------------------------------------------------- Cartesian Forces: Max 0.052114916 RMS 0.012277645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.041214998 RMS 0.006695298 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= -4.36D-03 DEPred=-4.34D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 5.53D-01 DXNew= 5.0454D+00 1.6579D+00 Trust test= 1.01D+00 RLast= 5.53D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01494 0.01594 0.01875 0.01968 0.02286 Eigenvalues --- 0.02382 0.02633 0.02794 0.02812 0.03545 Eigenvalues --- 0.03688 0.04101 0.04519 0.04579 0.05344 Eigenvalues --- 0.06072 0.06876 0.07003 0.07976 0.08029 Eigenvalues --- 0.08773 0.09676 0.10528 0.11623 0.11938 Eigenvalues --- 0.12888 0.13397 0.15504 0.15977 0.16102 Eigenvalues --- 0.17390 0.17620 0.18430 0.20644 0.20844 Eigenvalues --- 0.23673 0.24321 0.27528 0.28655 0.29988 Eigenvalues --- 0.30935 0.30990 0.31153 0.31721 0.32771 Eigenvalues --- 0.33384 0.33557 0.33571 0.33603 0.33792 Eigenvalues --- 0.36790 0.39572 0.42985 0.49974 0.50946 Eigenvalues --- 0.53732 0.58947 0.96944 1.069581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.71688703D-03 EMin= 1.49372046D-02 Quartic linear search produced a step of 0.07377. Iteration 1 RMS(Cart)= 0.01337638 RMS(Int)= 0.00019742 Iteration 2 RMS(Cart)= 0.00019000 RMS(Int)= 0.00010175 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010175 Iteration 1 RMS(Cart)= 0.00002350 RMS(Int)= 0.00001647 Iteration 2 RMS(Cart)= 0.00001645 RMS(Int)= 0.00001813 Iteration 3 RMS(Cart)= 0.00001176 RMS(Int)= 0.00002085 Iteration 4 RMS(Cart)= 0.00000844 RMS(Int)= 0.00002322 Iteration 5 RMS(Cart)= 0.00000606 RMS(Int)= 0.00002505 Iteration 6 RMS(Cart)= 0.00000435 RMS(Int)= 0.00002638 Iteration 7 RMS(Cart)= 0.00000312 RMS(Int)= 0.00002735 Iteration 8 RMS(Cart)= 0.00000224 RMS(Int)= 0.00002804 Iteration 9 RMS(Cart)= 0.00000161 RMS(Int)= 0.00002853 Iteration 10 RMS(Cart)= 0.00000116 RMS(Int)= 0.00002888 Iteration 11 RMS(Cart)= 0.00000084 RMS(Int)= 0.00002912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81604 0.00702 -0.00045 0.00344 0.00291 2.81895 R2 2.66066 -0.00001 0.00054 -0.00269 -0.00226 2.65840 R3 2.30677 0.00084 0.00017 -0.00057 -0.00040 2.30636 R4 4.30924 0.00355 0.01185 0.03812 0.04994 4.35917 R5 2.79014 0.00033 0.00166 0.00140 0.00314 2.79328 R6 2.07683 0.00767 0.00113 0.00385 0.00503 2.08186 R7 3.77945 -0.04121 0.00000 0.00000 0.00000 3.77945 R8 2.81543 0.00691 0.00003 0.00248 0.00254 2.81797 R9 2.07809 0.00741 0.00104 0.00275 0.00386 2.08195 R10 3.77946 -0.04116 0.00000 0.00000 0.00000 3.77946 R11 2.65833 0.00059 0.00064 -0.00069 -0.00011 2.65822 R12 2.30741 0.00025 -0.00002 -0.00119 -0.00121 2.30620 R13 4.31929 0.00317 0.01217 0.03842 0.05055 4.36984 R14 4.67081 -0.01348 0.01199 -0.00079 0.01112 4.68193 R15 4.69757 -0.01386 0.01010 -0.01282 -0.00283 4.69474 R16 2.75889 -0.00397 -0.00031 -0.00524 -0.00564 2.75325 R17 2.07983 0.00185 0.00037 0.00645 0.00682 2.08665 R18 2.84965 -0.00567 -0.00108 -0.00034 -0.00134 2.84831 R19 2.54108 0.01496 -0.00179 0.03054 0.02866 2.56974 R20 2.07015 0.00111 -0.00058 0.00240 0.00182 2.07197 R21 2.75965 -0.00421 -0.00040 -0.00625 -0.00664 2.75301 R22 2.06970 0.00115 -0.00055 0.00258 0.00203 2.07174 R23 2.08106 0.00149 0.00029 0.00527 0.00556 2.08662 R24 2.85103 -0.00642 -0.00068 -0.00210 -0.00277 2.84825 R25 2.11431 0.00103 0.00054 0.00430 0.00484 2.11915 R26 2.11966 -0.00375 0.00032 0.00277 0.00315 2.12280 R27 2.87907 0.00442 0.00015 0.01000 0.01028 2.88935 R28 2.11696 0.00055 0.00062 0.00275 0.00337 2.12033 R29 2.12150 -0.00484 -0.00023 0.00104 0.00086 2.12236 A1 1.91860 0.00100 0.00013 0.00025 0.00038 1.91898 A2 2.34319 -0.00094 0.00040 0.00346 0.00370 2.34690 A3 1.56606 0.00685 0.00034 -0.00858 -0.00824 1.55782 A4 2.02131 -0.00010 -0.00039 -0.00357 -0.00401 2.01730 A5 1.53314 -0.00148 -0.00188 0.01240 0.01036 1.54350 A6 1.61426 -0.00269 -0.00189 -0.01064 -0.01236 1.60190 A7 1.84447 -0.00071 -0.00002 -0.00074 -0.00071 1.84375 A8 2.02656 -0.00139 -0.00014 0.00851 0.00798 2.03454 A9 2.10589 -0.00162 -0.00465 -0.01827 -0.02294 2.08295 A10 1.84524 -0.00073 -0.00018 0.00002 -0.00032 1.84491 A11 2.09709 -0.00115 -0.00462 -0.01288 -0.01756 2.07953 A12 2.03359 -0.00183 -0.00067 0.00489 0.00394 2.03753 A13 1.91879 0.00090 -0.00003 -0.00030 -0.00026 1.91853 A14 2.34130 -0.00071 0.00059 0.00444 0.00492 2.34622 A15 1.56656 0.00706 -0.00076 -0.01185 -0.01263 1.55393 A16 2.02309 -0.00019 -0.00051 -0.00413 -0.00467 2.01842 A17 1.48660 -0.00129 0.00034 0.02540 0.02568 1.51228 A18 1.63978 -0.00295 -0.00186 -0.01023 -0.01192 1.62786 A19 1.89208 -0.00017 0.00004 0.00243 0.00240 1.89448 A20 1.91112 -0.02246 0.00000 0.00000 0.00000 1.91112 A21 2.05363 -0.00045 -0.00069 -0.00667 -0.00750 2.04613 A22 1.96124 0.00234 0.00212 -0.00186 0.00032 1.96156 A23 2.02302 -0.00013 0.00041 -0.00139 -0.00108 2.02194 A24 2.02119 -0.00101 -0.00075 0.00234 0.00151 2.02271 A25 2.08580 0.00056 -0.00006 -0.00060 -0.00075 2.08505 A26 2.17528 0.00051 0.00103 -0.00110 -0.00015 2.17513 A27 2.01779 -0.00039 -0.00068 0.00436 0.00365 2.02144 A28 2.17705 0.00020 0.00106 -0.00196 -0.00107 2.17597 A29 2.08712 0.00028 -0.00011 -0.00138 -0.00167 2.08545 A30 1.91114 -0.02346 0.00000 0.00000 0.00000 1.91114 A31 2.05131 -0.00029 -0.00063 -0.00518 -0.00592 2.04540 A32 1.96258 0.00225 0.00195 -0.00106 0.00090 1.96348 A33 2.02232 -0.00014 0.00065 -0.00148 -0.00088 2.02144 A34 1.90199 0.00207 -0.00199 -0.00633 -0.00831 1.89368 A35 1.89570 -0.00499 0.00519 0.01852 0.02365 1.91935 A36 1.93792 0.00137 -0.00102 0.00714 0.00597 1.94389 A37 1.90943 0.00051 -0.00112 -0.02508 -0.02610 1.88333 A38 1.92001 -0.00166 0.00014 -0.00301 -0.00285 1.91715 A39 1.89847 0.00265 -0.00108 0.00848 0.00698 1.90545 A40 1.93331 -0.01269 -0.00517 -0.02376 -0.02881 1.90450 A41 1.94155 0.00159 -0.00092 0.00533 0.00435 1.94590 A42 1.90098 0.00193 -0.00140 -0.00526 -0.00657 1.89442 A43 1.90445 -0.00544 0.00429 0.01422 0.01833 1.92279 A44 1.91584 -0.00137 0.00036 0.00123 0.00156 1.91740 A45 1.90162 0.00235 -0.00095 0.00469 0.00368 1.90530 A46 1.89889 0.00088 -0.00136 -0.02078 -0.02213 1.87676 A47 1.93166 -0.01252 -0.00449 -0.01931 -0.02372 1.90794 D1 -0.05515 0.00164 0.00008 0.00861 0.00871 -0.04644 D2 -2.44053 0.00599 0.00723 0.02795 0.03522 -2.40532 D3 3.07215 -0.00212 0.00424 0.02159 0.02590 3.09805 D4 0.68676 0.00223 0.01139 0.04094 0.05241 0.73917 D5 -1.58416 0.00076 0.00195 -0.00147 0.00068 -1.58348 D6 2.31364 0.00510 0.00911 0.01787 0.02719 2.34083 D7 0.09695 -0.00264 0.00046 -0.01453 -0.01410 0.08285 D8 -3.03327 0.00036 -0.00288 -0.02492 -0.02776 -3.06103 D9 1.64904 0.00406 0.00013 -0.01917 -0.01911 1.62993 D10 0.09994 0.00250 -0.00375 -0.00207 -0.00582 0.09412 D11 -1.81911 0.00175 -0.00389 -0.00245 -0.00630 -1.82541 D12 2.44378 0.00184 -0.00341 0.00053 -0.00277 2.44101 D13 -0.00562 -0.00006 -0.00054 0.00042 -0.00014 -0.00577 D14 -2.35176 0.00459 0.00573 0.00545 0.01092 -2.34085 D15 2.33757 -0.00450 -0.00577 -0.00523 -0.01070 2.32686 D16 -0.00857 0.00014 0.00050 -0.00020 0.00036 -0.00821 D17 0.06480 -0.00155 0.00084 -0.00939 -0.00852 0.05628 D18 -3.07584 0.00232 -0.00234 -0.01210 -0.01447 -3.09031 D19 1.54447 -0.00038 0.00093 0.01334 0.01423 1.55870 D20 2.44472 -0.00565 -0.00706 -0.02355 -0.03064 2.41408 D21 -0.69592 -0.00179 -0.01024 -0.02626 -0.03660 -0.73251 D22 -2.35879 -0.00449 -0.00697 -0.00082 -0.00790 -2.36669 D23 -0.10067 0.00260 -0.00081 0.01483 0.01402 -0.08665 D24 3.04016 -0.00048 0.00176 0.01700 0.01874 3.05890 D25 -1.63632 -0.00437 -0.00012 0.01816 0.01809 -1.61823 D26 -0.05216 -0.00201 0.00030 -0.01482 -0.01431 -0.06647 D27 1.86831 -0.00171 0.00033 -0.01493 -0.01452 1.85379 D28 -2.39538 -0.00177 -0.00006 -0.01755 -0.01770 -2.41308 D29 2.98321 0.00138 -0.00291 0.01938 0.01643 2.99965 D30 -0.11457 -0.00013 -0.00627 0.00403 -0.00221 -0.11678 D31 -0.88221 0.00355 -0.00047 0.00664 0.00607 -0.87614 D32 2.30319 0.00205 -0.00383 -0.00871 -0.01258 2.29062 D33 -1.26092 -0.00268 0.00167 -0.00931 -0.00758 -1.26850 D34 2.94338 -0.00158 0.00109 0.01379 0.01512 2.95850 D35 0.85660 -0.00252 -0.00021 -0.01270 -0.01284 0.84376 D36 1.17032 -0.00071 0.00353 -0.02413 -0.02064 1.14968 D37 -0.90857 0.00039 0.00295 -0.00103 0.00206 -0.90651 D38 -2.99535 -0.00055 0.00164 -0.02752 -0.02590 -3.02125 D39 -0.01232 0.00027 0.00052 0.00791 0.00849 -0.00383 D40 -3.10017 -0.00157 -0.00338 -0.01439 -0.01773 -3.11790 D41 3.08293 0.00186 0.00401 0.02417 0.02820 3.11113 D42 -0.00492 0.00002 0.00011 0.00188 0.00198 -0.00294 D43 -2.97545 -0.00158 0.00245 -0.02457 -0.02214 -2.99758 D44 0.89226 -0.00381 -0.00023 -0.01454 -0.01471 0.87755 D45 0.11536 0.00016 0.00620 -0.00353 0.00265 0.11800 D46 -2.30012 -0.00206 0.00353 0.00650 0.01007 -2.29005 D47 -0.83646 0.00221 -0.00035 0.00502 0.00462 -0.83184 D48 1.27750 0.00279 -0.00145 0.00646 0.00496 1.28247 D49 -2.93500 0.00183 -0.00138 -0.01343 -0.01506 -2.95007 D50 3.01847 0.00011 -0.00237 0.01650 0.01418 3.03265 D51 -1.15075 0.00070 -0.00346 0.01795 0.01452 -1.13623 D52 0.91992 -0.00027 -0.00339 -0.00195 -0.00551 0.91442 D53 -0.68435 0.00233 0.00346 -0.01614 -0.01298 -0.69734 D54 -2.75857 0.00247 0.00345 -0.00487 -0.00136 -2.75993 D55 1.42691 0.00258 0.00465 0.00867 0.01338 1.44029 D56 -0.01616 0.00031 0.00055 0.00662 0.00726 -0.00890 D57 -2.12140 -0.00223 0.00267 0.00893 0.01164 -2.10975 D58 2.08406 -0.00391 0.00469 0.03066 0.03541 2.11947 D59 2.09075 0.00269 -0.00257 0.00133 -0.00118 2.08957 D60 -0.01449 0.00015 -0.00045 0.00365 0.00321 -0.01128 D61 -2.09222 -0.00153 0.00157 0.02538 0.02697 -2.06525 D62 -2.10128 0.00394 -0.00454 -0.02591 -0.03045 -2.13173 D63 2.07666 0.00140 -0.00242 -0.02359 -0.02607 2.05060 D64 -0.00107 -0.00028 -0.00040 -0.00186 -0.00230 -0.00337 D65 0.65092 -0.00204 -0.00076 0.02525 0.02464 0.67555 D66 -1.47200 -0.00209 -0.00167 0.00705 0.00531 -1.46670 D67 2.72290 -0.00234 -0.00072 0.01504 0.01420 2.73711 Item Value Threshold Converged? Maximum Force 0.015214 0.000450 NO RMS Force 0.001657 0.000300 NO Maximum Displacement 0.058936 0.001800 NO RMS Displacement 0.013368 0.001200 NO Predicted change in Energy=-9.004776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531377 -1.011172 2.513986 2 6 0 0.133772 -0.643788 2.143885 3 6 0 0.105931 0.833690 2.109553 4 6 0 1.485314 1.271875 2.468701 5 1 0 -0.672293 -1.187057 2.662349 6 1 0 -0.726145 1.366196 2.597274 7 8 0 2.317134 0.149547 2.633551 8 8 0 2.111631 -2.064279 2.723339 9 8 0 2.020640 2.355490 2.637673 10 6 0 -0.079674 -1.275536 0.258325 11 6 0 -1.267902 -0.668217 -0.326488 12 6 0 -1.282825 0.691031 -0.364019 13 6 0 -0.110108 1.354014 0.190544 14 1 0 -0.100632 -2.366620 0.426762 15 1 0 -2.084315 -1.310172 -0.677983 16 1 0 -2.111256 1.295199 -0.752081 17 1 0 -0.155892 2.451756 0.300571 18 6 0 1.194651 -0.725700 -0.329562 19 1 0 1.308755 -1.127476 -1.370284 20 1 0 2.076496 -1.073084 0.273401 21 6 0 1.179308 0.802854 -0.362062 22 1 0 1.297652 1.162849 -1.418162 23 1 0 2.051603 1.192975 0.228081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491725 0.000000 3 C 2.366216 1.478139 0.000000 4 C 2.283961 2.366841 1.491205 0.000000 5 H 2.215651 1.101675 2.234868 3.277059 0.000000 6 H 3.279516 2.232724 1.101720 2.217201 2.554650 7 O 1.406763 2.374073 2.373192 1.406670 3.274754 8 O 1.220474 2.503095 3.577400 3.403974 2.919498 9 O 3.404276 3.577676 2.502178 1.220387 4.449959 10 C 2.784489 2.000000 2.812531 3.718098 2.477571 11 C 4.002733 2.840428 3.174499 4.376899 3.091455 12 C 4.370371 3.174599 2.840345 4.003035 3.613706 13 C 3.699590 2.804681 2.000002 2.782467 3.589278 14 H 2.976103 2.443687 3.621662 4.463562 2.591527 15 H 4.832317 3.650605 4.142907 5.413949 3.628606 16 H 5.408818 4.145653 3.649365 4.827971 4.459881 17 H 4.442742 3.614430 2.441128 2.964198 4.368710 18 C 2.877611 2.692604 3.092942 3.450373 3.556665 19 H 3.892382 3.736833 4.171597 4.530548 4.493354 20 H 2.306775 2.730784 3.300056 3.266141 3.643612 21 C 3.418522 3.076636 2.694804 2.885627 4.066354 22 H 4.499198 4.160136 3.738090 3.892918 5.104244 23 H 3.217803 3.274458 2.730322 2.312420 4.360025 6 7 8 9 10 6 H 0.000000 7 O 3.277667 0.000000 8 O 4.453878 2.225157 0.000000 9 O 2.919788 2.225783 4.421536 0.000000 10 C 3.587110 3.662956 3.391198 4.822547 0.000000 11 C 3.602877 4.720493 4.761478 5.361303 1.456958 12 C 3.087880 4.715754 5.352182 4.763766 2.387943 13 C 2.484351 3.648360 4.799574 3.395804 2.630600 14 H 4.363062 4.128753 3.203089 5.629053 1.104208 15 H 4.442396 5.698227 5.453772 6.425053 2.212794 16 H 3.625156 5.690840 6.418521 5.448598 3.428837 17 H 2.603550 4.105949 5.604110 3.195091 3.728311 18 C 4.078218 3.287258 3.457290 4.356659 1.507261 19 H 5.108888 4.321841 4.275507 5.357383 2.145233 20 H 4.382382 2.668903 2.643085 4.165096 2.165706 21 C 3.564516 3.270345 4.313859 3.480938 2.507911 22 H 4.501203 4.299128 5.313092 4.288928 3.263948 23 H 3.654992 2.635437 4.103610 2.675543 3.261411 11 12 13 14 15 11 C 0.000000 12 C 1.359848 0.000000 13 C 2.386887 1.456830 0.000000 14 H 2.194192 3.372261 3.728138 0.000000 15 H 1.096441 2.178479 3.427786 2.504305 0.000000 16 H 2.178848 1.096316 2.212825 4.340645 2.606563 17 H 3.371054 2.193585 1.104192 4.820345 4.339180 18 C 2.463225 2.854155 2.509605 2.223151 3.348824 19 H 2.817728 3.322022 3.256862 2.598312 3.467792 20 H 3.421810 3.847525 3.267860 2.537054 4.274773 21 C 2.855547 2.464672 1.507231 3.507999 3.900758 22 H 3.335659 2.827135 2.146221 4.220911 4.254573 23 H 3.845867 3.423586 2.168026 4.164409 4.918588 16 17 18 19 20 16 H 0.000000 17 H 2.503827 0.000000 18 C 3.897637 3.509596 0.000000 19 H 4.236509 4.212820 1.121403 0.000000 20 H 4.919110 4.172385 1.123339 1.814961 0.000000 21 C 3.349974 2.222774 1.528976 2.181614 2.174374 22 H 3.475893 2.593862 2.182264 2.290852 2.909876 23 H 4.277916 2.542208 2.174085 2.913947 2.266648 21 22 23 21 C 0.000000 22 H 1.122028 0.000000 23 H 1.123104 1.810930 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 1.444698 1.147296 -0.224763 2 6 0 0.276513 0.732290 -1.054435 3 6 0 0.287850 -0.745790 -1.047506 4 6 0 1.466199 -1.136562 -0.221382 5 1 0 0.134150 1.266638 -2.007269 6 1 0 0.145656 -1.287961 -1.995988 7 8 0 2.085141 0.012019 0.304349 8 8 0 1.938467 2.220983 0.080106 9 8 0 1.980452 -2.200352 0.083971 10 6 0 -1.326535 1.308581 -0.006520 11 6 0 -2.515243 0.653941 -0.536755 12 6 0 -2.502486 -0.705723 -0.518372 13 6 0 -1.299171 -1.321691 0.024740 14 1 0 -1.252185 2.402704 -0.135520 15 1 0 -3.333291 1.263937 -0.937862 16 1 0 -3.309419 -1.342241 -0.899964 17 1 0 -1.203237 -2.417032 -0.076572 18 6 0 -0.935834 0.778670 1.349349 19 1 0 -1.673451 1.156143 2.104981 20 1 0 0.079452 1.165652 1.634532 21 6 0 -0.913139 -0.750059 1.364874 22 1 0 -1.631175 -1.134098 2.136812 23 1 0 0.113905 -1.100650 1.654063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2773470 0.8526074 0.6485921 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8657217349 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) = -0.610992440766E-01 A.U. after 12 cycles Convg = 0.5672D-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 -0.001125038 0.000955107 -0.000198845 2 6 -0.013664067 -0.012625562 -0.049579893 3 6 -0.014283516 0.008557567 -0.050542755 4 6 -0.001111453 -0.000969065 -0.000598857 5 1 0.000998487 0.000239440 -0.002699226 6 1 0.001212231 -0.000013897 -0.002966560 7 8 -0.001373038 0.000025519 0.003037487 8 8 0.000522971 -0.001433030 -0.000087843 9 8 0.000596425 0.001436104 -0.000148248 10 6 0.014280139 0.009476768 0.042174873 11 6 0.000364000 0.009287303 0.010650551 12 6 0.000824212 -0.008984989 0.011393856 13 6 0.014436975 -0.006090869 0.042762642 14 1 0.000430984 0.000676103 0.000394882 15 1 -0.000705000 0.000796484 0.000589781 16 1 -0.000782434 -0.000773673 0.000714646 17 1 0.000476503 -0.000514987 0.000304180 18 6 -0.001938979 0.002215180 0.000931502 19 1 0.001008708 -0.000196621 -0.000182777 20 1 0.000476496 -0.001517277 -0.003342975 21 6 -0.001526043 -0.001921658 0.000192899 22 1 0.000585023 -0.000022000 -0.000050936 23 1 0.000296413 0.001398051 -0.002748385 ------------------------------------------------------------------- Cartesian Forces: Max 0.050542755 RMS 0.012204732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043248917 RMS 0.006787267 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -8.56D-04 DEPred=-9.00D-04 R= 9.51D-01 SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D+00 5.5123D-01 Trust test= 9.51D-01 RLast= 1.84D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01457 0.01665 0.01897 0.02011 0.02377 Eigenvalues --- 0.02481 0.02638 0.02760 0.02811 0.03176 Eigenvalues --- 0.03586 0.04107 0.04454 0.04507 0.05378 Eigenvalues --- 0.05987 0.06441 0.06977 0.07287 0.08044 Eigenvalues --- 0.09470 0.09655 0.10496 0.11736 0.11823 Eigenvalues --- 0.12852 0.13411 0.15530 0.15993 0.16172 Eigenvalues --- 0.17368 0.17712 0.18445 0.20665 0.20859 Eigenvalues --- 0.23506 0.24409 0.27499 0.28694 0.30070 Eigenvalues --- 0.30866 0.30990 0.31142 0.31793 0.32734 Eigenvalues --- 0.33395 0.33561 0.33603 0.33647 0.33785 Eigenvalues --- 0.36747 0.39631 0.43018 0.50365 0.51105 Eigenvalues --- 0.56363 0.70413 0.96970 1.067921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-7.27770008D-04 EMin= 1.45676196D-02 Quartic linear search produced a step of -0.01234. Iteration 1 RMS(Cart)= 0.00932133 RMS(Int)= 0.00010027 Iteration 2 RMS(Cart)= 0.00010250 RMS(Int)= 0.00004023 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004023 Iteration 1 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000455 Iteration 4 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000501 Iteration 5 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000537 Iteration 6 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81895 0.00516 -0.00004 -0.00228 -0.00235 2.81660 R2 2.65840 0.00046 0.00003 0.00046 0.00045 2.65885 R3 2.30636 0.00147 0.00000 0.00115 0.00115 2.30751 R4 4.35917 0.00354 -0.00062 0.03112 0.03047 4.38964 R5 2.79328 0.00015 -0.00004 0.00099 0.00096 2.79424 R6 2.08186 0.00542 -0.00006 -0.00341 -0.00348 2.07838 R7 3.77945 -0.04325 0.00000 0.00000 0.00000 3.77945 R8 2.81797 0.00548 -0.00003 -0.00234 -0.00237 2.81560 R9 2.08195 0.00550 -0.00005 -0.00350 -0.00355 2.07839 R10 3.77946 -0.04297 0.00000 0.00000 0.00000 3.77946 R11 2.65822 0.00053 0.00000 0.00114 0.00112 2.65934 R12 2.30620 0.00152 0.00001 0.00113 0.00115 2.30734 R13 4.36984 0.00314 -0.00062 0.03116 0.03052 4.40036 R14 4.68193 -0.01228 -0.00014 -0.01046 -0.01057 4.67136 R15 4.69474 -0.01250 0.00003 -0.02214 -0.02209 4.67266 R16 2.75325 -0.00283 0.00007 -0.00599 -0.00593 2.74733 R17 2.08665 -0.00062 -0.00008 0.00046 0.00038 2.08703 R18 2.84831 -0.00750 0.00002 -0.00608 -0.00603 2.84228 R19 2.56974 -0.00621 -0.00035 0.00013 -0.00021 2.56953 R20 2.07197 -0.00013 -0.00002 0.00087 0.00084 2.07282 R21 2.75301 -0.00281 0.00008 -0.00679 -0.00669 2.74632 R22 2.07174 -0.00009 -0.00003 0.00105 0.00102 2.07276 R23 2.08662 -0.00050 -0.00007 0.00036 0.00029 2.08691 R24 2.84825 -0.00752 0.00003 -0.00680 -0.00676 2.84150 R25 2.11915 0.00034 -0.00006 0.00267 0.00261 2.12175 R26 2.12280 -0.00546 -0.00004 -0.00139 -0.00141 2.12139 R27 2.88935 -0.00273 -0.00013 -0.00306 -0.00317 2.88617 R28 2.12033 0.00010 -0.00004 0.00125 0.00121 2.12154 R29 2.12236 -0.00567 -0.00001 -0.00160 -0.00160 2.12076 A1 1.91898 0.00103 0.00000 -0.00303 -0.00313 1.91585 A2 2.34690 -0.00177 -0.00005 0.00102 0.00098 2.34788 A3 1.55782 0.00800 0.00010 0.00168 0.00177 1.55959 A4 2.01730 0.00075 0.00005 0.00202 0.00215 2.01946 A5 1.54350 -0.00229 -0.00013 0.01554 0.01538 1.55888 A6 1.60190 -0.00285 0.00015 -0.01211 -0.01194 1.58997 A7 1.84375 -0.00049 0.00001 0.00166 0.00159 1.84535 A8 2.03454 -0.00254 -0.00010 0.01033 0.01025 2.04479 A9 2.08295 -0.00013 0.00028 -0.00202 -0.00179 2.08117 A10 1.84491 -0.00065 0.00000 0.00222 0.00214 1.84705 A11 2.07953 0.00008 0.00022 0.00146 0.00163 2.08115 A12 2.03753 -0.00271 -0.00005 0.00694 0.00689 2.04442 A13 1.91853 0.00098 0.00000 -0.00351 -0.00360 1.91493 A14 2.34622 -0.00155 -0.00006 0.00228 0.00222 2.34844 A15 1.55393 0.00835 0.00016 -0.00021 -0.00007 1.55386 A16 2.01842 0.00058 0.00006 0.00126 0.00139 2.01981 A17 1.51228 -0.00221 -0.00032 0.02468 0.02437 1.53665 A18 1.62786 -0.00326 0.00015 -0.01273 -0.01256 1.61530 A19 1.89448 -0.00056 -0.00003 0.00578 0.00551 1.89999 A20 1.91112 -0.02276 0.00000 0.00000 0.00000 1.91112 A21 2.04613 -0.00032 0.00009 0.00253 0.00260 2.04873 A22 1.96156 0.00355 0.00000 0.00467 0.00466 1.96622 A23 2.02194 -0.00094 0.00001 -0.00073 -0.00075 2.02119 A24 2.02271 -0.00042 -0.00002 -0.00320 -0.00323 2.01947 A25 2.08505 0.00109 0.00001 0.00617 0.00613 2.09118 A26 2.17513 -0.00065 0.00000 -0.00334 -0.00339 2.17174 A27 2.02144 -0.00026 -0.00005 -0.00262 -0.00267 2.01877 A28 2.17597 -0.00076 0.00001 -0.00385 -0.00391 2.17206 A29 2.08545 0.00102 0.00002 0.00603 0.00597 2.09142 A30 1.91114 -0.02371 0.00000 0.00000 0.00000 1.91113 A31 2.04540 -0.00023 0.00007 0.00331 0.00336 2.04876 A32 1.96348 0.00330 -0.00001 0.00326 0.00323 1.96671 A33 2.02144 -0.00085 0.00001 -0.00150 -0.00149 2.01995 A34 1.89368 0.00363 0.00010 0.00313 0.00324 1.89692 A35 1.91935 -0.00600 -0.00029 0.00590 0.00563 1.92498 A36 1.94389 -0.00057 -0.00007 -0.00208 -0.00217 1.94172 A37 1.88333 0.00123 0.00032 -0.01727 -0.01694 1.86638 A38 1.91715 -0.00170 0.00004 0.00036 0.00041 1.91756 A39 1.90545 0.00342 -0.00009 0.00937 0.00924 1.91469 A40 1.90450 -0.01172 0.00036 -0.01357 -0.01318 1.89133 A41 1.94590 -0.00024 -0.00005 -0.00247 -0.00252 1.94338 A42 1.89442 0.00346 0.00008 0.00285 0.00293 1.89734 A43 1.92279 -0.00639 -0.00023 0.00229 0.00207 1.92486 A44 1.91740 -0.00174 -0.00002 0.00140 0.00139 1.91879 A45 1.90530 0.00343 -0.00005 0.00734 0.00728 1.91258 A46 1.87676 0.00151 0.00027 -0.01181 -0.01154 1.86523 A47 1.90794 -0.01190 0.00029 -0.01195 -0.01167 1.89627 D1 -0.04644 0.00206 -0.00011 0.02048 0.02031 -0.02613 D2 -2.40532 0.00502 -0.00043 0.01243 0.01192 -2.39339 D3 3.09805 -0.00222 -0.00032 0.01856 0.01824 3.11629 D4 0.73917 0.00074 -0.00065 0.01051 0.00985 0.74903 D5 -1.58348 0.00161 -0.00001 0.00326 0.00325 -1.58023 D6 2.34083 0.00457 -0.00034 -0.00479 -0.00514 2.33569 D7 0.08285 -0.00331 0.00017 -0.03248 -0.03230 0.05055 D8 -3.06103 0.00007 0.00034 -0.03096 -0.03066 -3.09169 D9 1.62993 0.00434 0.00024 -0.02493 -0.02477 1.60516 D10 0.09412 0.00336 0.00007 0.00152 0.00162 0.09574 D11 -1.82541 0.00254 0.00008 0.00498 0.00511 -1.82030 D12 2.44101 0.00180 0.00003 0.00244 0.00255 2.44356 D13 -0.00577 -0.00010 0.00000 -0.00103 -0.00102 -0.00679 D14 -2.34085 0.00449 -0.00013 -0.01490 -0.01500 -2.35584 D15 2.32686 -0.00447 0.00013 0.01406 0.01415 2.34102 D16 -0.00821 0.00012 0.00000 0.00019 0.00018 -0.00804 D17 0.05628 -0.00188 0.00011 -0.01879 -0.01862 0.03766 D18 -3.09031 0.00233 0.00018 -0.01039 -0.01020 -3.10051 D19 1.55870 -0.00123 -0.00018 0.00755 0.00741 1.56610 D20 2.41408 -0.00486 0.00038 -0.00821 -0.00778 2.40630 D21 -0.73251 -0.00065 0.00045 0.00019 0.00064 -0.73187 D22 -2.36669 -0.00421 0.00010 0.01813 0.01825 -2.34844 D23 -0.08665 0.00324 -0.00017 0.03183 0.03164 -0.05501 D24 3.05890 -0.00008 -0.00023 0.02517 0.02497 3.08387 D25 -1.61823 -0.00478 -0.00022 0.02278 0.02267 -1.59556 D26 -0.06647 -0.00275 0.00018 -0.01079 -0.01063 -0.07710 D27 1.85379 -0.00225 0.00018 -0.01527 -0.01509 1.83871 D28 -2.41308 -0.00162 0.00022 -0.01266 -0.01252 -2.42560 D29 2.99965 -0.00004 -0.00020 -0.00902 -0.00926 2.99039 D30 -0.11678 -0.00031 0.00003 0.00632 0.00637 -0.11041 D31 -0.87614 0.00240 -0.00007 -0.00150 -0.00161 -0.87776 D32 2.29062 0.00213 0.00016 0.01384 0.01401 2.30463 D33 -1.26850 -0.00219 0.00009 -0.00221 -0.00209 -1.27059 D34 2.95850 -0.00239 -0.00019 0.01344 0.01327 2.97176 D35 0.84376 -0.00227 0.00016 -0.00100 -0.00082 0.84294 D36 1.14968 0.00046 0.00025 0.00662 0.00687 1.15656 D37 -0.90651 0.00026 -0.00003 0.02226 0.02223 -0.88428 D38 -3.02125 0.00038 0.00032 0.00782 0.00815 -3.01310 D39 -0.00383 -0.00005 -0.00010 0.00059 0.00050 -0.00334 D40 -3.11790 -0.00032 0.00022 0.01937 0.01954 -3.09836 D41 3.11113 0.00026 -0.00035 -0.01549 -0.01579 3.09534 D42 -0.00294 0.00000 -0.00002 0.00329 0.00326 0.00032 D43 -2.99758 -0.00007 0.00027 0.00842 0.00872 -2.98887 D44 0.87755 -0.00246 0.00018 0.00293 0.00314 0.88069 D45 0.11800 0.00015 -0.00003 -0.00948 -0.00955 0.10846 D46 -2.29005 -0.00224 -0.00012 -0.01497 -0.01512 -2.30517 D47 -0.83184 0.00221 -0.00006 -0.00624 -0.00633 -0.83817 D48 1.28247 0.00218 -0.00006 -0.00416 -0.00425 1.27822 D49 -2.95007 0.00240 0.00019 -0.01545 -0.01529 -2.96535 D50 3.03265 -0.00039 -0.00017 -0.01375 -0.01393 3.01872 D51 -1.13623 -0.00042 -0.00018 -0.01167 -0.01185 -1.14808 D52 0.91442 -0.00020 0.00007 -0.02295 -0.02289 0.89153 D53 -0.69734 0.00482 0.00016 -0.00242 -0.00225 -0.69958 D54 -2.75993 0.00310 0.00002 0.00061 0.00064 -2.75929 D55 1.44029 0.00249 -0.00017 0.00491 0.00484 1.44512 D56 -0.00890 0.00013 -0.00009 0.00485 0.00476 -0.00414 D57 -2.10975 -0.00290 -0.00014 0.00194 0.00180 -2.10796 D58 2.11947 -0.00574 -0.00044 0.01111 0.01068 2.13015 D59 2.08957 0.00318 0.00001 0.00767 0.00769 2.09726 D60 -0.01128 0.00015 -0.00004 0.00476 0.00472 -0.00656 D61 -2.06525 -0.00269 -0.00033 0.01393 0.01361 -2.05164 D62 -2.13173 0.00572 0.00038 -0.00752 -0.00718 -2.13892 D63 2.05060 0.00269 0.00032 -0.01043 -0.01015 2.04045 D64 -0.00337 -0.00015 0.00003 -0.00127 -0.00126 -0.00463 D65 0.67555 -0.00433 -0.00030 0.00969 0.00934 0.68489 D66 -1.46670 -0.00214 -0.00007 0.00644 0.00629 -1.46040 D67 2.73711 -0.00283 -0.00018 0.00746 0.00726 2.74436 Item Value Threshold Converged? Maximum Force 0.005912 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.052001 0.001800 NO RMS Displacement 0.009311 0.001200 NO Predicted change in Energy=-3.667136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526485 -1.016136 2.517189 2 6 0 0.131600 -0.644877 2.145706 3 6 0 0.106405 0.833100 2.108948 4 6 0 1.483829 1.272120 2.469386 5 1 0 -0.682933 -1.183694 2.651513 6 1 0 -0.730379 1.368089 2.581416 7 8 0 2.306080 0.146267 2.661068 8 8 0 2.108230 -2.071677 2.713284 9 8 0 2.023292 2.355777 2.629049 10 6 0 -0.074941 -1.269501 0.257006 11 6 0 -1.263659 -0.668579 -0.325611 12 6 0 -1.279546 0.690547 -0.363164 13 6 0 -0.107480 1.349255 0.188571 14 1 0 -0.092443 -2.359094 0.436445 15 1 0 -2.088339 -1.308037 -0.663484 16 1 0 -2.118628 1.291222 -0.734947 17 1 0 -0.150871 2.446135 0.309205 18 6 0 1.197528 -0.722911 -0.329752 19 1 0 1.317054 -1.128074 -1.370040 20 1 0 2.082938 -1.076769 0.262742 21 6 0 1.179248 0.803839 -0.366254 22 1 0 1.296439 1.162947 -1.423466 23 1 0 2.053314 1.204424 0.212542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490483 0.000000 3 C 2.367058 1.478649 0.000000 4 C 2.289153 2.368158 1.489950 0.000000 5 H 2.219831 1.099831 2.232686 3.280099 0.000000 6 H 3.283609 2.232685 1.099839 2.219116 2.553186 7 O 1.407001 2.370627 2.369631 1.407261 3.271558 8 O 1.221084 2.502992 3.579142 3.410329 2.929662 9 O 3.410151 3.579951 2.502700 1.220993 4.455560 10 C 2.781580 2.000000 2.807758 3.712711 2.471979 11 C 3.998401 2.838083 3.171622 4.373444 3.076662 12 C 4.368411 3.173187 2.837696 3.999726 3.599583 13 C 3.699645 2.804300 2.000002 2.782144 3.579533 14 H 2.958708 2.431112 3.609280 4.450078 2.576192 15 H 4.823779 3.641354 4.133733 5.406706 3.602754 16 H 5.402513 4.136444 3.639833 4.821391 4.433344 17 H 4.435768 3.606505 2.430462 2.952446 4.352603 18 C 2.880844 2.696328 3.091760 3.449245 3.554771 19 H 3.894475 3.741557 4.173156 4.530997 4.491762 20 H 2.322896 2.745871 3.311006 3.278031 3.656187 21 C 3.427408 3.083227 2.697865 2.890140 4.065086 22 H 4.508889 4.167021 3.742049 3.898888 5.101969 23 H 3.243429 3.293938 2.743118 2.328570 4.374784 6 7 8 9 10 6 H 0.000000 7 O 3.274031 0.000000 8 O 4.461735 2.227364 0.000000 9 O 2.925833 2.227763 4.429070 0.000000 10 C 3.576222 3.667857 3.382754 4.813710 0.000000 11 C 3.589319 4.725174 4.751127 5.355445 1.453823 12 C 3.071026 4.722175 5.345226 4.757633 2.382744 13 C 2.472664 3.658646 4.794405 3.392522 2.619851 14 H 4.347384 4.120521 3.179554 5.613720 1.104408 15 H 4.419852 5.698998 5.440304 6.416371 2.214173 16 H 3.596027 5.694022 6.408254 5.441070 3.423146 17 H 2.580883 4.105760 5.594083 3.180696 3.716778 18 C 4.069891 3.305959 3.450886 4.349105 1.504068 19 H 5.102628 4.341883 4.264960 5.350579 2.145910 20 H 4.389571 2.701403 2.644927 4.169573 2.166477 21 C 3.557220 3.296488 4.314529 3.477465 2.502035 22 H 4.493235 4.328560 5.313615 4.286495 3.259059 23 H 3.658866 2.679341 4.121840 2.676942 3.263702 11 12 13 14 15 11 C 0.000000 12 C 1.359737 0.000000 13 C 2.381761 1.453288 0.000000 14 H 2.193244 3.368812 3.716654 0.000000 15 H 1.096888 2.176850 3.422134 2.509615 0.000000 16 H 2.177004 1.096855 2.213813 4.336173 2.600418 17 H 3.367897 2.192732 1.104347 4.807268 4.335172 18 C 2.461790 2.852171 2.503114 2.219949 3.354203 19 H 2.821710 3.326186 3.255107 2.601054 3.482573 20 H 3.422352 3.849866 3.269407 2.531168 4.279128 21 C 2.852623 2.461405 1.503655 3.502238 3.901986 22 H 3.333747 2.825438 2.145778 4.218178 4.259115 23 H 3.847085 3.421033 2.165775 4.165701 4.922721 16 17 18 19 20 16 H 0.000000 17 H 2.509212 0.000000 18 C 3.901001 3.502756 0.000000 19 H 4.249735 4.213032 1.122783 0.000000 20 H 4.925030 4.171680 1.122593 1.804214 0.000000 21 C 3.354022 2.218693 1.527296 2.181482 2.179216 22 H 3.486143 2.596811 2.182305 2.291736 2.911736 23 H 4.279062 2.531723 2.177401 2.913278 2.281938 21 22 23 21 C 0.000000 22 H 1.122670 0.000000 23 H 1.122259 1.803082 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 1.446158 1.149012 -0.225381 2 6 0 0.279688 0.733498 -1.054981 3 6 0 0.288181 -0.745103 -1.046591 4 6 0 1.463943 -1.140068 -0.221037 5 1 0 0.125211 1.264500 -2.005666 6 1 0 0.132263 -1.288628 -1.989945 7 8 0 2.098220 0.010590 0.283010 8 8 0 1.931987 2.223485 0.091674 9 8 0 1.971181 -2.205412 0.092934 10 6 0 -1.322099 1.304159 -0.002069 11 6 0 -2.509804 0.658891 -0.537407 12 6 0 -2.500194 -0.700721 -0.521701 13 6 0 -1.301815 -1.315482 0.024197 14 1 0 -1.234805 2.397209 -0.133743 15 1 0 -3.320727 1.268604 -0.954321 16 1 0 -3.302015 -1.331575 -0.924440 17 1 0 -1.198043 -2.409655 -0.083497 18 6 0 -0.935487 0.774798 1.351641 19 1 0 -1.670220 1.156049 2.110230 20 1 0 0.073971 1.165808 1.648830 21 6 0 -0.920617 -0.752365 1.365302 22 1 0 -1.642499 -1.135384 2.135088 23 1 0 0.098031 -1.115948 1.664684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2760596 0.8533684 0.6489183 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8890016399 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) = -0.616049078715E-01 A.U. after 13 cycles Convg = 0.4359D-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 -0.000966125 0.001233483 0.001026311 2 6 -0.013387905 -0.010084580 -0.050788779 3 6 -0.014061574 0.006946943 -0.051447808 4 6 -0.000746561 -0.001522267 0.001052857 5 1 0.000725694 -0.000558464 -0.001756175 6 1 0.000699083 0.000488879 -0.001782338 7 8 0.000153788 0.000131618 0.001715355 8 8 0.000000503 0.000188572 -0.000260039 9 8 0.000068386 -0.000219988 -0.000516357 10 6 0.014430452 0.005159516 0.043332194 11 6 -0.002072472 0.009073061 0.010337297 12 6 -0.002282095 -0.008894609 0.011148352 13 6 0.014597621 -0.001909812 0.043556451 14 1 0.000255991 0.000290321 -0.000310751 15 1 -0.000085769 0.000602186 0.000344861 16 1 -0.000097763 -0.000598370 0.000345136 17 1 0.000201384 -0.000171613 -0.000274170 18 6 0.000359093 0.001410414 -0.001242144 19 1 0.000092392 0.000217750 -0.000108814 20 1 0.000480081 -0.000793878 -0.001695773 21 6 0.000994838 -0.001587151 -0.001012639 22 1 -0.000003730 -0.000322642 -0.000216484 23 1 0.000644688 0.000920631 -0.001446545 ------------------------------------------------------------------- Cartesian Forces: Max 0.051447808 RMS 0.012287274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.042297128 RMS 0.006646035 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -5.06D-04 DEPred=-3.67D-04 R= 1.38D+00 SS= 1.41D+00 RLast= 1.30D-01 DXNew= 5.0454D+00 3.8951D-01 Trust test= 1.38D+00 RLast= 1.30D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01207 0.01642 0.01922 0.02018 0.02062 Eigenvalues --- 0.02382 0.02609 0.02653 0.02822 0.02857 Eigenvalues --- 0.03569 0.04082 0.04345 0.04486 0.05575 Eigenvalues --- 0.05746 0.06046 0.06981 0.07233 0.08043 Eigenvalues --- 0.09514 0.09737 0.10557 0.11643 0.12227 Eigenvalues --- 0.12398 0.13390 0.15546 0.15958 0.15983 Eigenvalues --- 0.17415 0.17704 0.18456 0.20672 0.21427 Eigenvalues --- 0.24054 0.24543 0.28081 0.28760 0.30769 Eigenvalues --- 0.30959 0.31003 0.31447 0.32084 0.32762 Eigenvalues --- 0.33403 0.33562 0.33603 0.33670 0.33835 Eigenvalues --- 0.37003 0.40711 0.43058 0.51032 0.51324 Eigenvalues --- 0.59271 0.69055 0.96982 1.077901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 10 9 RFO step: Lambda=-3.12186582D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.65148 -0.65148 Iteration 1 RMS(Cart)= 0.01152078 RMS(Int)= 0.00017787 Iteration 2 RMS(Cart)= 0.00017879 RMS(Int)= 0.00008310 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008310 Iteration 1 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000727 Iteration 4 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000806 Iteration 5 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000866 Iteration 6 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000911 Iteration 7 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000943 Iteration 8 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000966 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81660 0.00564 -0.00153 -0.00086 -0.00243 2.81417 R2 2.65885 -0.00031 0.00029 -0.00200 -0.00178 2.65706 R3 2.30751 -0.00020 0.00075 -0.00054 0.00021 2.30773 R4 4.38964 0.00296 0.01985 0.03848 0.05825 4.44788 R5 2.79424 -0.00111 0.00063 -0.00424 -0.00361 2.79063 R6 2.07838 0.00634 -0.00227 -0.00050 -0.00280 2.07558 R7 3.77945 -0.04226 0.00000 0.00000 0.00000 3.77945 R8 2.81560 0.00591 -0.00154 -0.00050 -0.00203 2.81356 R9 2.07839 0.00640 -0.00231 -0.00094 -0.00324 2.07516 R10 3.77946 -0.04230 0.00000 0.00000 0.00000 3.77946 R11 2.65934 -0.00039 0.00073 -0.00183 -0.00114 2.65819 R12 2.30734 -0.00023 0.00075 -0.00073 0.00002 2.30736 R13 4.40036 0.00276 0.01988 0.03757 0.05744 4.45780 R14 4.67136 -0.01214 -0.00688 -0.01547 -0.02230 4.64907 R15 4.67266 -0.01221 -0.01439 -0.02227 -0.03669 4.63597 R16 2.74733 -0.00010 -0.00386 0.00039 -0.00349 2.74384 R17 2.08703 -0.00034 0.00025 0.00037 0.00062 2.08765 R18 2.84228 -0.00493 -0.00393 0.00439 0.00052 2.84280 R19 2.56953 -0.00365 -0.00014 -0.00347 -0.00361 2.56592 R20 2.07282 -0.00039 0.00055 -0.00143 -0.00088 2.07194 R21 2.74632 0.00028 -0.00436 0.00133 -0.00301 2.74331 R22 2.07276 -0.00037 0.00066 -0.00129 -0.00062 2.07213 R23 2.08691 -0.00021 0.00019 0.00065 0.00084 2.08776 R24 2.84150 -0.00462 -0.00440 0.00713 0.00272 2.84421 R25 2.12175 0.00003 0.00170 0.00107 0.00277 2.12452 R26 2.12139 -0.00508 -0.00092 0.00236 0.00147 2.12286 R27 2.88617 -0.00144 -0.00207 -0.00045 -0.00244 2.88373 R28 2.12154 0.00010 0.00079 0.00115 0.00194 2.12348 R29 2.12076 -0.00501 -0.00104 0.00247 0.00147 2.12223 A1 1.91585 0.00171 -0.00204 0.00334 0.00114 1.91699 A2 2.34788 -0.00162 0.00064 -0.00042 0.00018 2.34806 A3 1.55959 0.00790 0.00115 -0.00418 -0.00307 1.55652 A4 2.01946 -0.00009 0.00140 -0.00293 -0.00133 2.01812 A5 1.55888 -0.00220 0.01002 0.01245 0.02243 1.58131 A6 1.58997 -0.00304 -0.00778 -0.01006 -0.01780 1.57217 A7 1.84535 -0.00077 0.00104 -0.00035 0.00055 1.84589 A8 2.04479 -0.00307 0.00668 0.00015 0.00685 2.05164 A9 2.08117 0.00027 -0.00116 0.00291 0.00172 2.08288 A10 1.84705 -0.00106 0.00139 -0.00161 -0.00041 1.84664 A11 2.08115 0.00039 0.00106 0.00494 0.00597 2.08713 A12 2.04442 -0.00294 0.00449 0.00075 0.00525 2.04967 A13 1.91493 0.00181 -0.00235 0.00399 0.00150 1.91643 A14 2.34844 -0.00166 0.00144 -0.00060 0.00075 2.34919 A15 1.55386 0.00822 -0.00004 -0.00458 -0.00471 1.54916 A16 2.01981 -0.00016 0.00091 -0.00338 -0.00225 2.01757 A17 1.53665 -0.00221 0.01588 0.01832 0.03426 1.57090 A18 1.61530 -0.00336 -0.00819 -0.01503 -0.02316 1.59213 A19 1.89999 -0.00153 0.00359 -0.00442 -0.00134 1.89864 A20 1.91112 -0.02307 0.00000 0.00000 0.00000 1.91112 A21 2.04873 0.00006 0.00170 -0.00225 -0.00061 2.04813 A22 1.96622 0.00239 0.00303 -0.00445 -0.00143 1.96479 A23 2.02119 -0.00047 -0.00049 -0.00388 -0.00440 2.01679 A24 2.01947 0.00012 -0.00211 0.00175 -0.00038 2.01910 A25 2.09118 0.00038 0.00399 0.00210 0.00603 2.09722 A26 2.17174 -0.00047 -0.00221 -0.00391 -0.00617 2.16557 A27 2.01877 0.00011 -0.00174 0.00270 0.00098 2.01975 A28 2.17206 -0.00049 -0.00255 -0.00459 -0.00722 2.16485 A29 2.09142 0.00041 0.00389 0.00203 0.00584 2.09726 A30 1.91113 -0.02358 0.00000 0.00000 0.00000 1.91113 A31 2.04876 0.00009 0.00219 -0.00220 -0.00005 2.04871 A32 1.96671 0.00226 0.00211 -0.00373 -0.00166 1.96505 A33 2.01995 -0.00033 -0.00097 -0.00282 -0.00379 2.01616 A34 1.89692 0.00299 0.00211 -0.00073 0.00140 1.89832 A35 1.92498 -0.00617 0.00367 0.00230 0.00594 1.93091 A36 1.94172 0.00039 -0.00141 0.00166 0.00021 1.94193 A37 1.86638 0.00201 -0.01104 -0.00513 -0.01615 1.85023 A38 1.91756 -0.00207 0.00026 -0.00415 -0.00388 1.91368 A39 1.91469 0.00289 0.00602 0.00568 0.01161 1.92630 A40 1.89133 -0.01162 -0.00858 -0.01153 -0.01999 1.87134 A41 1.94338 0.00034 -0.00164 0.00005 -0.00159 1.94179 A42 1.89734 0.00299 0.00191 -0.00094 0.00099 1.89833 A43 1.92486 -0.00628 0.00135 0.00317 0.00445 1.92930 A44 1.91879 -0.00214 0.00091 -0.00502 -0.00415 1.91464 A45 1.91258 0.00306 0.00474 0.00594 0.01070 1.92328 A46 1.86523 0.00207 -0.00752 -0.00345 -0.01094 1.85429 A47 1.89627 -0.01185 -0.00760 -0.01145 -0.01905 1.87722 D1 -0.02613 0.00162 0.01323 0.00892 0.02211 -0.00402 D2 -2.39339 0.00485 0.00777 0.00489 0.01259 -2.38080 D3 3.11629 -0.00234 0.01188 0.01547 0.02737 -3.13953 D4 0.74903 0.00089 0.00642 0.01144 0.01785 0.76688 D5 -1.58023 0.00115 0.00212 -0.00275 -0.00062 -1.58085 D6 2.33569 0.00438 -0.00335 -0.00678 -0.01014 2.32556 D7 0.05055 -0.00272 -0.02104 -0.01551 -0.03652 0.01403 D8 -3.09169 0.00041 -0.01997 -0.02069 -0.04068 -3.13237 D9 1.60516 0.00485 -0.01614 -0.01554 -0.03171 1.57345 D10 0.09574 0.00312 0.00106 0.00314 0.00421 0.09995 D11 -1.82030 0.00151 0.00333 -0.00007 0.00336 -1.81693 D12 2.44356 0.00162 0.00166 0.00262 0.00452 2.44809 D13 -0.00679 0.00002 -0.00066 0.00057 -0.00007 -0.00686 D14 -2.35584 0.00515 -0.00977 -0.00352 -0.01325 -2.36909 D15 2.34102 -0.00510 0.00922 0.00318 0.01239 2.35341 D16 -0.00804 0.00003 0.00012 -0.00092 -0.00079 -0.00883 D17 0.03766 -0.00162 -0.01213 -0.00985 -0.02197 0.01569 D18 -3.10051 0.00226 -0.00664 -0.01779 -0.02444 -3.12495 D19 1.56610 -0.00107 0.00483 0.00784 0.01271 1.57881 D20 2.40630 -0.00487 -0.00507 -0.00359 -0.00866 2.39764 D21 -0.73187 -0.00100 0.00042 -0.01153 -0.01113 -0.74300 D22 -2.34844 -0.00433 0.01189 0.01410 0.02601 -2.32243 D23 -0.05501 0.00273 0.02061 0.01585 0.03645 -0.01856 D24 3.08387 -0.00034 0.01627 0.02213 0.03841 3.12228 D25 -1.59556 -0.00513 0.01477 0.01431 0.02917 -1.56639 D26 -0.07710 -0.00290 -0.00693 -0.01096 -0.01783 -0.09493 D27 1.83871 -0.00137 -0.00983 -0.00732 -0.01712 1.82158 D28 -2.42560 -0.00155 -0.00816 -0.00985 -0.01833 -2.44393 D29 2.99039 0.00054 -0.00603 0.01097 0.00490 2.99529 D30 -0.11041 -0.00032 0.00415 0.01259 0.01679 -0.09362 D31 -0.87776 0.00283 -0.00105 -0.00374 -0.00484 -0.88260 D32 2.30463 0.00196 0.00913 -0.00212 0.00704 2.31167 D33 -1.27059 -0.00215 -0.00136 0.00510 0.00377 -1.26682 D34 2.97176 -0.00284 0.00864 0.01042 0.01910 2.99086 D35 0.84294 -0.00251 -0.00053 0.00050 0.00000 0.84294 D36 1.15656 0.00029 0.00448 -0.00864 -0.00415 1.15241 D37 -0.88428 -0.00039 0.01448 -0.00332 0.01118 -0.87310 D38 -3.01310 -0.00006 0.00531 -0.01324 -0.00792 -3.02102 D39 -0.00334 0.00002 0.00032 0.00412 0.00446 0.00113 D40 -3.09836 -0.00097 0.01273 0.00057 0.01323 -3.08512 D41 3.09534 0.00096 -0.01029 0.00258 -0.00761 3.08772 D42 0.00032 -0.00004 0.00212 -0.00096 0.00116 0.00148 D43 -2.98887 -0.00058 0.00568 -0.01443 -0.00874 -2.99761 D44 0.88069 -0.00297 0.00205 -0.00246 -0.00039 0.88030 D45 0.10846 0.00035 -0.00622 -0.01125 -0.01752 0.09094 D46 -2.30517 -0.00205 -0.00985 0.00072 -0.00917 -2.31434 D47 -0.83817 0.00266 -0.00412 0.00096 -0.00319 -0.84136 D48 1.27822 0.00219 -0.00277 -0.00590 -0.00872 1.26950 D49 -2.96535 0.00288 -0.00996 -0.00881 -0.01883 -2.98419 D50 3.01872 0.00015 -0.00907 0.01243 0.00337 3.02208 D51 -1.14808 -0.00032 -0.00772 0.00558 -0.00216 -1.15024 D52 0.89153 0.00037 -0.01491 0.00267 -0.01228 0.87925 D53 -0.69958 0.00407 -0.00146 -0.00670 -0.00811 -0.70770 D54 -2.75929 0.00267 0.00042 -0.00408 -0.00360 -2.76288 D55 1.44512 0.00239 0.00315 0.00073 0.00414 1.44926 D56 -0.00414 0.00000 0.00310 0.00040 0.00351 -0.00063 D57 -2.10796 -0.00255 0.00117 0.00490 0.00606 -2.10190 D58 2.13015 -0.00562 0.00696 0.00852 0.01551 2.14566 D59 2.09726 0.00263 0.00501 -0.00220 0.00283 2.10009 D60 -0.00656 0.00008 0.00308 0.00230 0.00538 -0.00118 D61 -2.05164 -0.00299 0.00887 0.00592 0.01483 -2.03681 D62 -2.13892 0.00556 -0.00468 -0.00752 -0.01228 -2.15120 D63 2.04045 0.00301 -0.00661 -0.00302 -0.00973 2.03072 D64 -0.00463 -0.00006 -0.00082 0.00060 -0.00028 -0.00491 D65 0.68489 -0.00385 0.00608 0.01093 0.01689 0.70179 D66 -1.46040 -0.00216 0.00410 0.00478 0.00861 -1.45179 D67 2.74436 -0.00247 0.00473 0.00952 0.01411 2.75847 Item Value Threshold Converged? Maximum Force 0.003444 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.084488 0.001800 NO RMS Displacement 0.011506 0.001200 NO Predicted change in Energy=-2.800591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521002 -1.018148 2.529354 2 6 0 0.130965 -0.643025 2.148849 3 6 0 0.110060 0.833065 2.110461 4 6 0 1.485465 1.267822 2.479233 5 1 0 -0.692349 -1.180374 2.638522 6 1 0 -0.730545 1.375315 2.563485 7 8 0 2.296717 0.141221 2.705777 8 8 0 2.104361 -2.076160 2.707188 9 8 0 2.033502 2.349661 2.621095 10 6 0 -0.071512 -1.267158 0.259547 11 6 0 -1.259278 -0.669419 -0.323684 12 6 0 -1.278526 0.687822 -0.358649 13 6 0 -0.108577 1.348908 0.190536 14 1 0 -0.085057 -2.358192 0.432469 15 1 0 -2.089140 -1.304357 -0.655835 16 1 0 -2.126799 1.280461 -0.721388 17 1 0 -0.152213 2.446894 0.304944 18 6 0 1.199531 -0.719289 -0.329807 19 1 0 1.318274 -1.123104 -1.372287 20 1 0 2.092275 -1.083069 0.246937 21 6 0 1.178542 0.806047 -0.369760 22 1 0 1.288021 1.158725 -1.431048 23 1 0 2.058505 1.220728 0.191413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489196 0.000000 3 C 2.364998 1.476736 0.000000 4 C 2.286795 2.365409 1.488874 0.000000 5 H 2.221971 1.098348 2.230839 3.280534 0.000000 6 H 3.286228 2.233342 1.098127 2.220214 2.557076 7 O 1.406057 2.369746 2.369497 1.406656 3.268891 8 O 1.221196 2.501981 3.577276 3.408402 2.937470 9 O 3.407816 3.577546 2.502087 1.221002 4.460013 10 C 2.783905 2.000000 2.805314 3.711779 2.460180 11 C 3.998924 2.836705 3.171373 4.375256 3.058946 12 C 4.369010 3.169442 2.836507 4.003701 3.580055 13 C 3.705206 2.803599 2.000002 2.790283 3.568010 14 H 2.961768 2.436068 3.610796 4.450141 2.573466 15 H 4.822910 3.637647 4.130066 5.405789 3.580389 16 H 5.399757 4.127415 3.636354 4.826239 4.404810 17 H 4.444566 3.609401 2.435800 2.966434 4.346770 18 C 2.892656 2.700257 3.090575 3.452690 3.550040 19 H 3.908314 3.746809 4.173237 4.536373 4.486922 20 H 2.353719 2.767245 3.327681 3.298189 3.671958 21 C 3.442358 3.088789 2.700718 2.902447 4.061509 22 H 4.525244 4.171420 3.746455 3.916782 5.094570 23 H 3.281378 3.319720 2.762148 2.358964 4.395546 6 7 8 9 10 6 H 0.000000 7 O 3.272239 0.000000 8 O 4.468782 2.225709 0.000000 9 O 2.931317 2.225682 4.427225 0.000000 10 C 3.567228 3.684574 3.373403 4.805140 0.000000 11 C 3.577184 4.741295 4.741221 5.350605 1.451978 12 C 3.051523 4.740448 5.336935 4.755009 2.379285 13 C 2.453248 3.683800 4.791839 3.390814 2.617239 14 H 4.347063 4.133745 3.169770 5.607340 1.104735 15 H 4.403458 5.711906 5.430566 6.409859 2.215881 16 H 3.570562 5.710589 6.397246 5.442746 3.417134 17 H 2.565883 4.132479 5.596509 3.186119 3.715207 18 C 4.060012 3.340519 3.447195 4.338408 1.504344 19 H 5.092156 4.380237 4.262437 5.340295 2.148288 20 H 4.402085 2.754375 2.653151 4.174172 2.171640 21 C 3.545786 3.339347 4.316464 3.472594 2.501369 22 H 4.480826 4.377911 5.315626 4.288814 3.254436 23 H 3.664617 2.746654 4.147372 2.679266 3.275850 11 12 13 14 15 11 C 0.000000 12 C 1.357829 0.000000 13 C 2.379535 1.451696 0.000000 14 H 2.191465 3.365775 3.715061 0.000000 15 H 1.096421 2.171219 3.417425 2.512234 0.000000 16 H 2.170897 1.096525 2.215742 4.328960 2.585924 17 H 3.366330 2.191637 1.104792 4.807248 4.329742 18 C 2.459323 2.849836 2.501868 2.217484 3.356182 19 H 2.819428 3.324197 3.254100 2.598447 3.486635 20 H 3.424854 3.855527 3.280464 2.530046 4.283479 21 C 2.849929 2.459936 1.505093 3.500381 3.900434 22 H 3.325222 2.821162 2.148532 4.210314 4.251228 23 H 3.853008 3.423790 2.170870 4.178712 4.929182 16 17 18 19 20 16 H 0.000000 17 H 2.512552 0.000000 18 C 3.900873 3.500691 0.000000 19 H 4.250803 4.209552 1.124247 0.000000 20 H 4.931989 4.183507 1.123370 1.795151 0.000000 21 C 3.357677 2.217772 1.526004 2.178580 2.187231 22 H 3.489904 2.597561 2.178875 2.282786 2.913434 23 H 4.284104 2.530543 2.184759 2.913185 2.304713 21 22 23 21 C 0.000000 22 H 1.123699 0.000000 23 H 1.123036 1.797184 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 1.451623 1.147621 -0.227699 2 6 0 0.282906 0.732832 -1.052171 3 6 0 0.289810 -0.743863 -1.043600 4 6 0 1.467457 -1.139115 -0.222827 5 1 0 0.114165 1.264756 -1.998190 6 1 0 0.118256 -1.292248 -1.979403 7 8 0 2.122384 0.010235 0.255448 8 8 0 1.925680 2.222236 0.106656 9 8 0 1.963425 -2.204828 0.107502 10 6 0 -1.318460 1.303357 0.001456 11 6 0 -2.505962 0.665204 -0.537840 12 6 0 -2.499375 -0.692587 -0.530193 13 6 0 -1.306983 -1.313810 0.017258 14 1 0 -1.231113 2.397952 -0.119674 15 1 0 -3.313266 1.273257 -0.962896 16 1 0 -3.300566 -1.312602 -0.949766 17 1 0 -1.210030 -2.409155 -0.089448 18 6 0 -0.939510 0.768014 1.355286 19 1 0 -1.677693 1.147194 2.113731 20 1 0 0.062178 1.165797 1.672066 21 6 0 -0.932201 -0.757943 1.364795 22 1 0 -1.665254 -1.135512 2.128192 23 1 0 0.075594 -1.138856 1.681754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2770537 0.8514901 0.6481771 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7294208385 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) = -0.619295473043E-01 A.U. after 13 cycles Convg = 0.4568D-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 -0.000293207 -0.000342080 0.001278530 2 6 -0.013854762 -0.010621150 -0.052068439 3 6 -0.014380699 0.007717714 -0.052747576 4 6 -0.000094869 -0.000154016 0.001262727 5 1 0.000376652 -0.001043833 -0.000638474 6 1 0.000149614 0.000723268 -0.000238322 7 8 0.000453058 0.000220519 0.000233460 8 8 -0.000208630 -0.000031761 0.000069403 9 8 -0.000115582 0.000224156 -0.000255037 10 6 0.016461562 0.003519958 0.042218283 11 6 -0.003509304 0.007149543 0.010927195 12 6 -0.003557384 -0.006645640 0.011128598 13 6 0.017255246 -0.000816033 0.042096232 14 1 0.000172395 0.000451487 0.000213287 15 1 0.000013552 -0.000231987 0.000059588 16 1 0.000080262 0.000243759 0.000010026 17 1 0.000135029 -0.000487587 0.000191394 18 6 0.001814023 0.000172507 -0.002064456 19 1 -0.000739419 0.000345367 0.000141143 20 1 -0.000588560 0.000409766 -0.000303946 21 6 0.001372165 -0.000417245 -0.001156749 22 1 -0.000566272 -0.000277387 0.000025643 23 1 -0.000374871 -0.000109325 -0.000382508 ------------------------------------------------------------------- Cartesian Forces: Max 0.052747576 RMS 0.012385226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.042757122 RMS 0.006717935 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -3.25D-04 DEPred=-2.80D-04 R= 1.16D+00 SS= 1.41D+00 RLast= 1.72D-01 DXNew= 5.0454D+00 5.1674D-01 Trust test= 1.16D+00 RLast= 1.72D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01009 0.01656 0.01921 0.02031 0.02088 Eigenvalues --- 0.02391 0.02629 0.02720 0.02823 0.02923 Eigenvalues --- 0.03560 0.04070 0.04306 0.04467 0.05500 Eigenvalues --- 0.05832 0.06066 0.06960 0.07227 0.08046 Eigenvalues --- 0.09647 0.09830 0.10548 0.11304 0.12144 Eigenvalues --- 0.12657 0.13344 0.15558 0.15974 0.16178 Eigenvalues --- 0.17424 0.17751 0.18473 0.20668 0.21454 Eigenvalues --- 0.24327 0.24531 0.28250 0.28805 0.30864 Eigenvalues --- 0.30988 0.31064 0.31523 0.32265 0.32686 Eigenvalues --- 0.33371 0.33564 0.33603 0.33763 0.33824 Eigenvalues --- 0.36979 0.40699 0.43092 0.51054 0.51361 Eigenvalues --- 0.60122 0.68111 0.96990 1.076911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 11 10 9 RFO step: Lambda=-2.42960887D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.13481 -0.02704 -0.10777 Iteration 1 RMS(Cart)= 0.00522877 RMS(Int)= 0.00003525 Iteration 2 RMS(Cart)= 0.00002425 RMS(Int)= 0.00002858 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002858 Iteration 1 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000261 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81417 0.00634 -0.00058 -0.00061 -0.00121 2.81296 R2 2.65706 0.00040 -0.00019 0.00067 0.00046 2.65752 R3 2.30773 -0.00006 0.00015 -0.00038 -0.00022 2.30750 R4 4.44788 0.00220 0.01114 0.01765 0.02876 4.47665 R5 2.79063 0.00041 -0.00038 0.00050 0.00011 2.79074 R6 2.07558 0.00675 -0.00075 0.00050 -0.00027 2.07531 R7 3.77945 -0.04267 0.00000 0.00000 0.00000 3.77945 R8 2.81356 0.00656 -0.00053 -0.00010 -0.00063 2.81293 R9 2.07516 0.00674 -0.00082 0.00041 -0.00041 2.07475 R10 3.77946 -0.04276 0.00000 0.00000 0.00000 3.77946 R11 2.65819 0.00017 -0.00003 -0.00004 -0.00008 2.65811 R12 2.30736 0.00012 0.00013 -0.00005 0.00008 2.30744 R13 4.45780 0.00201 0.01103 0.01679 0.02782 4.48562 R14 4.64907 -0.01129 -0.00414 -0.00583 -0.00994 4.63912 R15 4.63597 -0.01102 -0.00733 -0.00307 -0.01040 4.62557 R16 2.74384 0.00137 -0.00111 0.00287 0.00176 2.74560 R17 2.08765 -0.00041 0.00012 -0.00098 -0.00086 2.08679 R18 2.84280 -0.00510 -0.00058 0.00192 0.00136 2.84416 R19 2.56592 0.00010 -0.00051 0.00215 0.00164 2.56757 R20 2.07194 0.00011 -0.00003 0.00046 0.00043 2.07237 R21 2.74331 0.00152 -0.00113 0.00274 0.00162 2.74493 R22 2.07213 0.00007 0.00003 0.00036 0.00038 2.07251 R23 2.08776 -0.00047 0.00015 -0.00118 -0.00104 2.08672 R24 2.84421 -0.00551 -0.00036 0.00054 0.00018 2.84439 R25 2.12452 -0.00033 0.00065 -0.00085 -0.00019 2.12433 R26 2.12286 -0.00572 0.00005 -0.00112 -0.00106 2.12180 R27 2.88373 -0.00058 -0.00067 -0.00107 -0.00172 2.88201 R28 2.12348 -0.00017 0.00039 -0.00044 -0.00005 2.12343 R29 2.12223 -0.00571 0.00003 -0.00149 -0.00145 2.12078 A1 1.91699 0.00126 -0.00018 0.00057 0.00034 1.91733 A2 2.34806 -0.00148 0.00013 -0.00111 -0.00101 2.34705 A3 1.55652 0.00786 -0.00022 -0.00256 -0.00280 1.55373 A4 2.01812 0.00024 0.00005 0.00052 0.00064 2.01876 A5 1.58131 -0.00266 0.00468 0.00252 0.00719 1.58850 A6 1.57217 -0.00281 -0.00369 -0.00261 -0.00629 1.56588 A7 1.84589 -0.00080 0.00025 -0.00030 -0.00010 1.84579 A8 2.05164 -0.00339 0.00203 -0.00375 -0.00172 2.04993 A9 2.08288 0.00058 0.00004 0.00571 0.00574 2.08863 A10 1.84664 -0.00092 0.00018 0.00006 0.00017 1.84681 A11 2.08713 0.00046 0.00098 0.00471 0.00568 2.09281 A12 2.04967 -0.00315 0.00145 -0.00199 -0.00055 2.04912 A13 1.91643 0.00130 -0.00019 0.00032 0.00008 1.91651 A14 2.34919 -0.00155 0.00034 -0.00121 -0.00091 2.34828 A15 1.54916 0.00812 -0.00064 -0.00037 -0.00104 1.54812 A16 2.01757 0.00025 -0.00015 0.00089 0.00082 2.01839 A17 1.57090 -0.00267 0.00724 0.00238 0.00964 1.58055 A18 1.59213 -0.00305 -0.00448 -0.00549 -0.00995 1.58219 A19 1.89864 -0.00079 0.00041 -0.00058 -0.00034 1.89830 A20 1.91112 -0.02376 0.00000 0.00000 0.00000 1.91112 A21 2.04813 0.00012 0.00020 0.00308 0.00328 2.05141 A22 1.96479 0.00221 0.00031 -0.00229 -0.00199 1.96280 A23 2.01679 -0.00008 -0.00067 0.00076 0.00009 2.01688 A24 2.01910 -0.00020 -0.00040 -0.00035 -0.00076 2.01833 A25 2.09722 -0.00013 0.00147 -0.00132 0.00014 2.09735 A26 2.16557 0.00040 -0.00120 0.00165 0.00044 2.16600 A27 2.01975 -0.00023 -0.00016 -0.00133 -0.00149 2.01826 A28 2.16485 0.00045 -0.00139 0.00229 0.00086 2.16571 A29 2.09726 -0.00015 0.00143 -0.00111 0.00029 2.09756 A30 1.91113 -0.02413 0.00000 0.00000 0.00000 1.91113 A31 2.04871 0.00002 0.00036 0.00246 0.00281 2.05152 A32 1.96505 0.00227 0.00012 -0.00280 -0.00270 1.96236 A33 2.01616 -0.00011 -0.00067 0.00033 -0.00033 2.01583 A34 1.89832 0.00268 0.00054 -0.00234 -0.00180 1.89652 A35 1.93091 -0.00656 0.00141 -0.00125 0.00017 1.93108 A36 1.94193 0.00087 -0.00021 -0.00016 -0.00038 1.94154 A37 1.85023 0.00251 -0.00400 0.00523 0.00123 1.85147 A38 1.91368 -0.00211 -0.00048 -0.00060 -0.00108 1.91260 A39 1.92630 0.00269 0.00256 -0.00068 0.00185 1.92814 A40 1.87134 -0.01121 -0.00411 -0.00068 -0.00475 1.86659 A41 1.94179 0.00091 -0.00049 0.00038 -0.00011 1.94168 A42 1.89833 0.00270 0.00045 -0.00223 -0.00177 1.89656 A43 1.92930 -0.00673 0.00082 -0.00216 -0.00134 1.92796 A44 1.91464 -0.00217 -0.00041 -0.00096 -0.00138 1.91325 A45 1.92328 0.00299 0.00223 0.00135 0.00358 1.92686 A46 1.85429 0.00236 -0.00272 0.00369 0.00098 1.85526 A47 1.87722 -0.01143 -0.00383 -0.00236 -0.00617 1.87105 D1 -0.00402 0.00138 0.00517 0.00024 0.00539 0.00137 D2 -2.38080 0.00458 0.00298 -0.00430 -0.00134 -2.38215 D3 -3.13953 -0.00244 0.00565 0.00464 0.01029 -3.12924 D4 0.76688 0.00076 0.00347 0.00009 0.00356 0.77043 D5 -1.58085 0.00139 0.00027 -0.00151 -0.00124 -1.58209 D6 2.32556 0.00459 -0.00192 -0.00605 -0.00798 2.31758 D7 0.01403 -0.00234 -0.00840 -0.00225 -0.01064 0.00339 D8 -3.13237 0.00068 -0.00879 -0.00573 -0.01453 3.13628 D9 1.57345 0.00506 -0.00694 -0.00406 -0.01102 1.56243 D10 0.09995 0.00287 0.00074 0.00096 0.00171 0.10166 D11 -1.81693 0.00154 0.00100 0.00044 0.00148 -1.81545 D12 2.44809 0.00135 0.00088 -0.00007 0.00090 2.44899 D13 -0.00686 0.00006 -0.00012 0.00172 0.00161 -0.00525 D14 -2.36909 0.00538 -0.00340 0.00006 -0.00335 -2.37244 D15 2.35341 -0.00532 0.00320 0.00129 0.00450 2.35791 D16 -0.00883 -0.00001 -0.00009 -0.00037 -0.00045 -0.00928 D17 0.01569 -0.00146 -0.00497 -0.00316 -0.00812 0.00757 D18 -3.12495 0.00232 -0.00439 -0.00883 -0.01322 -3.13817 D19 1.57881 -0.00141 0.00251 -0.00078 0.00175 1.58056 D20 2.39764 -0.00477 -0.00201 0.00196 -0.00005 2.39759 D21 -0.74300 -0.00098 -0.00143 -0.00371 -0.00515 -0.74815 D22 -2.32243 -0.00472 0.00547 0.00434 0.00983 -2.31260 D23 -0.01856 0.00237 0.00832 0.00339 0.01170 -0.00686 D24 3.12228 -0.00062 0.00787 0.00786 0.01573 3.13801 D25 -1.56639 -0.00528 0.00638 0.00292 0.00933 -1.55706 D26 -0.09493 -0.00267 -0.00355 0.00044 -0.00310 -0.09803 D27 1.82158 -0.00137 -0.00393 0.00070 -0.00323 1.81835 D28 -2.44393 -0.00122 -0.00382 0.00160 -0.00234 -2.44627 D29 2.99529 0.00058 -0.00034 -0.00313 -0.00348 2.99182 D30 -0.09362 -0.00066 0.00295 -0.00271 0.00026 -0.09336 D31 -0.88260 0.00331 -0.00083 -0.00103 -0.00187 -0.88447 D32 2.31167 0.00206 0.00246 -0.00061 0.00186 2.31353 D33 -1.26682 -0.00217 0.00028 0.00488 0.00518 -1.26164 D34 2.99086 -0.00308 0.00400 0.00064 0.00465 2.99551 D35 0.84294 -0.00249 -0.00009 0.00251 0.00243 0.84536 D36 1.15241 0.00057 0.00018 0.00801 0.00820 1.16060 D37 -0.87310 -0.00034 0.00390 0.00376 0.00766 -0.86543 D38 -3.02102 0.00025 -0.00019 0.00563 0.00544 -3.01558 D39 0.00113 -0.00002 0.00065 -0.00253 -0.00187 -0.00074 D40 -3.08512 -0.00128 0.00389 0.00077 0.00464 -3.08049 D41 3.08772 0.00126 -0.00273 -0.00307 -0.00577 3.08195 D42 0.00148 0.00000 0.00051 0.00023 0.00073 0.00220 D43 -2.99761 -0.00056 -0.00024 0.00517 0.00493 -2.99268 D44 0.88030 -0.00319 0.00029 0.00515 0.00544 0.88574 D45 0.09094 0.00067 -0.00339 0.00212 -0.00128 0.08966 D46 -2.31434 -0.00197 -0.00287 0.00211 -0.00077 -2.31510 D47 -0.84136 0.00251 -0.00111 -0.00421 -0.00533 -0.84669 D48 1.26950 0.00215 -0.00163 -0.00663 -0.00828 1.26122 D49 -2.98419 0.00278 -0.00419 -0.00469 -0.00889 -2.99308 D50 3.02208 -0.00011 -0.00105 -0.00521 -0.00626 3.01583 D51 -1.15024 -0.00047 -0.00157 -0.00762 -0.00920 -1.15944 D52 0.87925 0.00016 -0.00412 -0.00569 -0.00981 0.86944 D53 -0.70770 0.00427 -0.00134 0.00162 0.00030 -0.70740 D54 -2.76288 0.00306 -0.00042 0.00203 0.00164 -2.76125 D55 1.44926 0.00269 0.00108 0.00007 0.00122 1.45048 D56 -0.00063 -0.00002 0.00099 0.00024 0.00123 0.00060 D57 -2.10190 -0.00254 0.00101 0.00341 0.00442 -2.09747 D58 2.14566 -0.00587 0.00324 -0.00130 0.00196 2.14762 D59 2.10009 0.00250 0.00121 -0.00318 -0.00197 2.09812 D60 -0.00118 -0.00002 0.00123 -0.00001 0.00122 0.00005 D61 -2.03681 -0.00336 0.00347 -0.00472 -0.00124 -2.03805 D62 -2.15120 0.00587 -0.00243 0.00243 -0.00003 -2.15123 D63 2.03072 0.00335 -0.00241 0.00560 0.00316 2.03388 D64 -0.00491 0.00002 -0.00017 0.00089 0.00070 -0.00421 D65 0.70179 -0.00404 0.00328 -0.00109 0.00214 0.70393 D66 -1.45179 -0.00264 0.00184 -0.00102 0.00073 -1.45106 D67 2.75847 -0.00302 0.00268 -0.00274 -0.00011 2.75837 Item Value Threshold Converged? Maximum Force 0.001522 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.030919 0.001800 NO RMS Displacement 0.005226 0.001200 NO Predicted change in Energy=-6.869016D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518845 -1.018280 2.535857 2 6 0 0.130479 -0.644320 2.150641 3 6 0 0.108754 0.831819 2.112340 4 6 0 1.482802 1.267518 2.483694 5 1 0 -0.692684 -1.187756 2.633486 6 1 0 -0.732547 1.378688 2.557929 7 8 0 2.291711 0.141744 2.722139 8 8 0 2.103640 -2.076511 2.706725 9 8 0 2.031844 2.350191 2.615303 10 6 0 -0.069172 -1.266432 0.260372 11 6 0 -1.257737 -0.668981 -0.323846 12 6 0 -1.276182 0.689118 -0.359701 13 6 0 -0.105358 1.348362 0.192093 14 1 0 -0.080530 -2.356155 0.438737 15 1 0 -2.089239 -1.304086 -0.652302 16 1 0 -2.125363 1.283021 -0.718842 17 1 0 -0.146029 2.445322 0.312004 18 6 0 1.200805 -0.718841 -0.333365 19 1 0 1.313054 -1.121805 -1.376784 20 1 0 2.095029 -1.084163 0.239001 21 6 0 1.179527 0.805574 -0.373629 22 1 0 1.281136 1.156425 -1.436275 23 1 0 2.060436 1.223922 0.181777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488556 0.000000 3 C 2.364443 1.476796 0.000000 4 C 2.286677 2.365339 1.488538 0.000000 5 H 2.220161 1.098207 2.234408 3.283831 0.000000 6 H 3.288573 2.236797 1.097908 2.219378 2.567866 7 O 1.406300 2.369690 2.369253 1.406612 3.268339 8 O 1.221079 2.500753 3.576485 3.408477 2.935076 9 O 3.408237 3.577457 2.501340 1.221044 4.465473 10 C 2.785894 2.000000 2.804301 3.711157 2.454919 11 C 4.001164 2.837400 3.170915 4.375256 3.055196 12 C 4.371686 3.171525 2.837146 4.003927 3.580823 13 C 3.705706 2.803981 2.000002 2.789306 3.568927 14 H 2.957333 2.430127 3.605545 4.444869 2.560627 15 H 4.823310 3.635785 4.127531 5.404360 3.572157 16 H 5.400862 4.127639 3.634619 4.824452 4.404022 17 H 4.440030 3.605957 2.430949 2.959147 4.345959 18 C 2.902283 2.705815 3.094931 3.458463 3.550688 19 H 3.919416 3.750893 4.176239 4.543233 4.484372 20 H 2.368939 2.776199 3.335517 3.308152 3.676361 21 C 3.450607 3.094290 2.706896 2.910268 4.064637 22 H 4.534719 4.175244 3.751335 3.926725 5.094517 23 H 3.295828 3.330388 2.773063 2.373686 4.405307 6 7 8 9 10 6 H 0.000000 7 O 3.271564 0.000000 8 O 4.472639 2.226267 0.000000 9 O 2.930694 2.226249 4.428228 0.000000 10 C 3.565880 3.690125 3.370754 4.799994 0.000000 11 C 3.573990 4.746987 4.739658 5.345591 1.452909 12 C 3.046901 4.746285 5.336185 4.748984 2.380240 13 C 2.447747 3.688225 4.788821 3.382787 2.615936 14 H 4.343403 4.132910 3.161102 5.599041 1.104282 15 H 4.398122 5.715768 5.427701 6.404243 2.216995 16 H 3.561785 5.714316 6.395735 5.434864 3.418552 17 H 2.554582 4.130109 5.589514 3.171336 3.712909 18 C 4.061657 3.356604 3.449714 4.336385 1.505065 19 H 5.091062 4.399488 4.267498 5.339305 2.147497 20 H 4.408883 2.776240 2.659791 4.176793 2.171967 21 C 3.546620 3.355802 4.318447 3.470736 2.500883 22 H 4.478614 4.398096 5.319102 4.289980 3.251489 23 H 3.670259 2.770927 4.155730 2.681670 3.277693 11 12 13 14 15 11 C 0.000000 12 C 1.358698 0.000000 13 C 2.379883 1.452552 0.000000 14 H 2.194061 3.367607 3.712802 0.000000 15 H 1.096649 2.172451 3.418226 2.516373 0.000000 16 H 2.172352 1.096727 2.216865 4.331852 2.588215 17 H 3.367355 2.193783 1.104243 4.803596 4.331745 18 C 2.459066 2.849300 2.501099 2.217828 3.356877 19 H 2.814728 3.319345 3.251922 2.600349 3.483347 20 H 3.424939 3.855909 3.280409 2.528025 4.283794 21 C 2.849043 2.458509 1.505188 3.499173 3.900405 22 H 3.318958 2.813764 2.147275 4.208091 4.245958 23 H 3.853441 3.422314 2.169391 4.179320 4.930144 16 17 18 19 20 16 H 0.000000 17 H 2.516217 0.000000 18 C 3.901210 3.498912 0.000000 19 H 4.247210 4.207769 1.124145 0.000000 20 H 4.932822 4.181499 1.122809 1.795456 0.000000 21 C 3.356997 2.217197 1.525095 2.176911 2.187365 22 H 3.483529 2.598948 2.177036 2.279231 2.913625 23 H 4.282000 2.525325 2.186016 2.913782 2.309054 21 22 23 21 C 0.000000 22 H 1.123672 0.000000 23 H 1.122271 1.797208 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 1.456484 1.146250 -0.227877 2 6 0 0.286726 0.734712 -1.051345 3 6 0 0.291333 -0.742062 -1.044756 4 6 0 1.467585 -1.140397 -0.224082 5 1 0 0.115655 1.273593 -1.992834 6 1 0 0.115430 -1.294226 -1.977266 7 8 0 2.130420 0.007148 0.247452 8 8 0 1.926576 2.220053 0.114166 9 8 0 1.954186 -2.208089 0.113856 10 6 0 -1.315443 1.304296 0.001568 11 6 0 -2.503656 0.668336 -0.541250 12 6 0 -2.498909 -0.690332 -0.533607 13 6 0 -1.306153 -1.311587 0.015286 14 1 0 -1.220815 2.397761 -0.120162 15 1 0 -3.307351 1.277991 -0.971406 16 1 0 -3.297581 -1.310175 -0.958729 17 1 0 -1.204194 -2.405731 -0.093377 18 6 0 -0.944607 0.767432 1.357842 19 1 0 -1.689054 1.145849 2.110372 20 1 0 0.054300 1.165157 1.681415 21 6 0 -0.939659 -0.757633 1.365992 22 1 0 -1.681209 -1.133338 2.122025 23 1 0 0.063154 -1.143866 1.689539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2761569 0.8508480 0.6479592 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6307957354 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) = -0.620160780784E-01 A.U. after 12 cycles Convg = 0.3639D-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 0.000134199 -0.000143813 0.000849484 2 6 -0.014064569 -0.010071549 -0.052316899 3 6 -0.014269552 0.007483160 -0.053123705 4 6 0.000134457 -0.000151570 0.001038421 5 1 0.000173893 -0.000616551 -0.000361304 6 1 -0.000012941 0.000354842 0.000111666 7 8 0.000451372 0.000108176 -0.000089435 8 8 -0.000010716 -0.000176416 0.000353541 9 8 -0.000083936 0.000120086 -0.000007067 10 6 0.016224546 0.004115726 0.041636147 11 6 -0.003134439 0.007752965 0.011387923 12 6 -0.003361270 -0.007379318 0.011969974 13 6 0.016584479 -0.001383600 0.041428604 14 1 -0.000019675 0.000157874 -0.000162773 15 1 0.000259850 -0.000078248 -0.000024531 16 1 0.000324450 0.000068359 -0.000102946 17 1 -0.000072623 -0.000128090 -0.000069041 18 6 0.001196167 -0.000401547 -0.001637491 19 1 -0.000587849 0.000194667 0.000080391 20 1 -0.000443931 0.000403107 0.000053114 21 6 0.000975097 0.000116964 -0.000970380 22 1 -0.000409102 -0.000127951 -0.000044840 23 1 0.000012093 -0.000217274 0.000001147 ------------------------------------------------------------------- Cartesian Forces: Max 0.053123705 RMS 0.012361777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.042722888 RMS 0.006704091 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -8.65D-05 DEPred=-6.87D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 6.84D-02 DXNew= 5.0454D+00 2.0510D-01 Trust test= 1.26D+00 RLast= 6.84D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00956 0.01646 0.01998 0.02014 0.02172 Eigenvalues --- 0.02398 0.02631 0.02723 0.02815 0.03092 Eigenvalues --- 0.03560 0.04005 0.04211 0.04473 0.05089 Eigenvalues --- 0.05793 0.05981 0.06946 0.07107 0.08058 Eigenvalues --- 0.09320 0.09754 0.10066 0.10576 0.12076 Eigenvalues --- 0.12334 0.13331 0.15506 0.15968 0.16184 Eigenvalues --- 0.17397 0.17753 0.18489 0.20663 0.21467 Eigenvalues --- 0.24003 0.24570 0.28358 0.28901 0.30885 Eigenvalues --- 0.30952 0.31011 0.31569 0.32004 0.32829 Eigenvalues --- 0.33369 0.33567 0.33596 0.33608 0.33887 Eigenvalues --- 0.37196 0.41618 0.43237 0.51119 0.51332 Eigenvalues --- 0.57718 0.71214 0.97024 1.076771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 12 11 10 9 RFO step: Lambda=-2.23958735D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.64841 -0.49859 -0.43218 0.28236 Iteration 1 RMS(Cart)= 0.00457976 RMS(Int)= 0.00003149 Iteration 2 RMS(Cart)= 0.00001560 RMS(Int)= 0.00002828 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002828 Iteration 1 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000244 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81296 0.00682 -0.00049 0.00104 0.00057 2.81353 R2 2.65752 0.00020 -0.00010 0.00047 0.00040 2.65792 R3 2.30750 0.00020 -0.00044 0.00058 0.00014 2.30764 R4 4.47665 0.00171 0.01877 0.00841 0.02721 4.50385 R5 2.79074 -0.00024 -0.00074 -0.00070 -0.00146 2.78928 R6 2.07531 0.00669 0.00039 -0.00027 0.00014 2.07545 R7 3.77945 -0.04258 0.00000 0.00000 0.00000 3.77945 R8 2.81293 0.00673 -0.00005 0.00053 0.00049 2.81341 R9 2.07475 0.00671 0.00025 -0.00016 0.00009 2.07484 R10 3.77946 -0.04272 0.00000 0.00000 0.00000 3.77945 R11 2.65811 0.00010 -0.00054 0.00037 -0.00015 2.65796 R12 2.30744 0.00007 -0.00027 0.00046 0.00019 2.30763 R13 4.48562 0.00165 0.01803 0.00787 0.02591 4.51153 R14 4.63912 -0.01113 -0.00680 -0.00298 -0.00982 4.62931 R15 4.62557 -0.01090 -0.00600 0.00124 -0.00476 4.62081 R16 2.74560 0.00058 0.00229 -0.00021 0.00208 2.74768 R17 2.08679 -0.00018 -0.00057 -0.00057 -0.00114 2.08565 R18 2.84416 -0.00539 0.00266 -0.00098 0.00166 2.84582 R19 2.56757 -0.00089 0.00058 -0.00314 -0.00256 2.56501 R20 2.07237 -0.00014 -0.00009 -0.00025 -0.00034 2.07203 R21 2.74493 0.00085 0.00249 0.00024 0.00272 2.74765 R22 2.07251 -0.00018 -0.00013 -0.00037 -0.00050 2.07201 R23 2.08672 -0.00013 -0.00063 -0.00035 -0.00098 2.08574 R24 2.84439 -0.00535 0.00243 -0.00057 0.00186 2.84625 R25 2.12433 -0.00020 -0.00045 -0.00038 -0.00082 2.12350 R26 2.12180 -0.00556 -0.00007 -0.00084 -0.00092 2.12088 R27 2.88201 -0.00010 -0.00058 0.00050 -0.00009 2.88192 R28 2.12343 -0.00003 -0.00008 -0.00008 -0.00016 2.12327 R29 2.12078 -0.00530 -0.00027 0.00008 -0.00020 2.12059 A1 1.91733 0.00113 0.00127 -0.00105 0.00029 1.91762 A2 2.34705 -0.00123 -0.00090 0.00015 -0.00078 2.34627 A3 1.55373 0.00783 -0.00277 -0.00213 -0.00490 1.54882 A4 2.01876 0.00013 -0.00039 0.00092 0.00047 2.01923 A5 1.58850 -0.00261 0.00368 0.00066 0.00437 1.59287 A6 1.56588 -0.00273 -0.00337 0.00306 -0.00033 1.56555 A7 1.84579 -0.00075 -0.00043 0.00061 0.00023 1.84602 A8 2.04993 -0.00312 -0.00298 -0.00119 -0.00418 2.04574 A9 2.08863 0.00019 0.00449 0.00136 0.00589 2.09451 A10 1.84681 -0.00088 -0.00056 0.00019 -0.00031 1.84650 A11 2.09281 0.00010 0.00412 -0.00009 0.00406 2.09687 A12 2.04912 -0.00292 -0.00152 -0.00084 -0.00236 2.04676 A13 1.91651 0.00128 0.00130 -0.00052 0.00083 1.91735 A14 2.34828 -0.00143 -0.00110 -0.00057 -0.00171 2.34657 A15 1.54812 0.00801 -0.00136 -0.00166 -0.00302 1.54510 A16 2.01839 0.00016 -0.00020 0.00109 0.00083 2.01922 A17 1.58055 -0.00264 0.00450 -0.00006 0.00444 1.58499 A18 1.58219 -0.00290 -0.00637 0.00097 -0.00544 1.57675 A19 1.89830 -0.00077 -0.00198 0.00077 -0.00103 1.89727 A20 1.91112 -0.02397 0.00000 0.00000 0.00001 1.91113 A21 2.05141 -0.00005 0.00130 -0.00146 -0.00017 2.05124 A22 1.96280 0.00235 -0.00282 -0.00124 -0.00408 1.95872 A23 2.01688 -0.00014 -0.00039 -0.00056 -0.00096 2.01592 A24 2.01833 0.00002 0.00036 -0.00025 0.00012 2.01845 A25 2.09735 -0.00022 -0.00074 -0.00099 -0.00170 2.09565 A26 2.16600 0.00027 0.00031 0.00136 0.00170 2.16771 A27 2.01826 -0.00002 -0.00006 0.00010 0.00003 2.01830 A28 2.16571 0.00030 0.00058 0.00125 0.00187 2.16758 A29 2.09756 -0.00020 -0.00062 -0.00107 -0.00165 2.09591 A30 1.91113 -0.02404 0.00000 0.00000 0.00000 1.91113 A31 2.05152 -0.00006 0.00087 -0.00081 0.00005 2.05157 A32 1.96236 0.00238 -0.00291 -0.00044 -0.00335 1.95900 A33 2.01583 -0.00009 -0.00036 0.00024 -0.00013 2.01569 A34 1.89652 0.00265 -0.00187 -0.00126 -0.00314 1.89339 A35 1.93108 -0.00637 -0.00059 -0.00195 -0.00254 1.92854 A36 1.94154 0.00077 0.00040 -0.00068 -0.00027 1.94128 A37 1.85147 0.00239 0.00317 0.00351 0.00666 1.85813 A38 1.91260 -0.00212 -0.00139 0.00104 -0.00037 1.91223 A39 1.92814 0.00277 0.00033 -0.00045 -0.00009 1.92805 A40 1.86659 -0.01125 -0.00236 0.00122 -0.00116 1.86543 A41 1.94168 0.00064 0.00040 -0.00062 -0.00022 1.94146 A42 1.89656 0.00271 -0.00183 -0.00150 -0.00333 1.89323 A43 1.92796 -0.00629 -0.00079 0.00017 -0.00061 1.92735 A44 1.91325 -0.00215 -0.00191 0.00064 -0.00129 1.91196 A45 1.92686 0.00291 0.00187 -0.00053 0.00135 1.92820 A46 1.85526 0.00225 0.00225 0.00194 0.00419 1.85945 A47 1.87105 -0.01145 -0.00356 0.00031 -0.00323 1.86783 D1 0.00137 0.00131 0.00107 -0.00075 0.00037 0.00174 D2 -2.38215 0.00481 -0.00235 -0.00227 -0.00457 -2.38671 D3 -3.12924 -0.00265 0.00563 -0.00288 0.00275 -3.12649 D4 0.77043 0.00085 0.00220 -0.00440 -0.00219 0.76824 D5 -1.58209 0.00127 -0.00181 -0.00069 -0.00250 -1.58458 D6 2.31758 0.00477 -0.00524 -0.00221 -0.00743 2.31015 D7 0.00339 -0.00220 -0.00325 0.00088 -0.00237 0.00102 D8 3.13628 0.00093 -0.00686 0.00257 -0.00427 3.13202 D9 1.56243 0.00521 -0.00490 -0.00116 -0.00601 1.55642 D10 0.10166 0.00272 0.00128 -0.00076 0.00049 0.10215 D11 -1.81545 0.00147 0.00002 0.00032 0.00032 -1.81513 D12 2.44899 0.00139 0.00054 -0.00065 -0.00015 2.44883 D13 -0.00525 0.00005 0.00132 0.00032 0.00164 -0.00362 D14 -2.37244 0.00538 0.00008 0.00149 0.00154 -2.37090 D15 2.35791 -0.00531 0.00078 0.00054 0.00134 2.35925 D16 -0.00928 0.00002 -0.00046 0.00170 0.00124 -0.00804 D17 0.00757 -0.00137 -0.00330 0.00019 -0.00315 0.00442 D18 -3.13817 0.00253 -0.00936 -0.00071 -0.01007 3.13495 D19 1.58056 -0.00132 0.00095 -0.00046 0.00046 1.58103 D20 2.39759 -0.00499 0.00087 -0.00057 0.00026 2.39785 D21 -0.74815 -0.00109 -0.00519 -0.00147 -0.00665 -0.75480 D22 -2.31260 -0.00494 0.00512 -0.00121 0.00388 -2.30872 D23 -0.00686 0.00222 0.00411 -0.00067 0.00345 -0.00341 D24 3.13801 -0.00085 0.00890 0.00005 0.00894 -3.13623 D25 -1.55706 -0.00534 0.00402 0.00112 0.00506 -1.55200 D26 -0.09803 -0.00277 -0.00168 0.00117 -0.00048 -0.09852 D27 1.81835 -0.00141 -0.00040 0.00065 0.00025 1.81860 D28 -2.44627 -0.00135 -0.00073 0.00176 0.00105 -2.44521 D29 2.99182 0.00064 0.00109 0.00087 0.00199 2.99381 D30 -0.09336 -0.00069 0.00088 -0.00133 -0.00046 -0.09382 D31 -0.88447 0.00325 -0.00148 -0.00333 -0.00478 -0.88925 D32 2.31353 0.00192 -0.00170 -0.00553 -0.00723 2.30630 D33 -1.26164 -0.00223 0.00451 0.00292 0.00741 -1.25423 D34 2.99551 -0.00309 0.00213 0.00052 0.00264 2.99815 D35 0.84536 -0.00265 0.00180 0.00296 0.00474 0.85011 D36 1.16060 0.00034 0.00275 -0.00158 0.00117 1.16178 D37 -0.86543 -0.00052 0.00037 -0.00398 -0.00360 -0.86903 D38 -3.01558 -0.00008 0.00004 -0.00154 -0.00149 -3.01707 D39 -0.00074 0.00004 -0.00068 0.00150 0.00082 0.00008 D40 -3.08049 -0.00140 -0.00053 -0.00369 -0.00418 -3.08467 D41 3.08195 0.00142 -0.00043 0.00371 0.00325 3.08520 D42 0.00220 -0.00003 -0.00027 -0.00148 -0.00174 0.00046 D43 -2.99268 -0.00060 -0.00058 -0.00081 -0.00141 -2.99409 D44 0.88574 -0.00331 0.00258 0.00029 0.00286 0.88860 D45 0.08966 0.00080 -0.00076 0.00424 0.00350 0.09316 D46 -2.31510 -0.00190 0.00240 0.00535 0.00777 -2.30733 D47 -0.84669 0.00279 -0.00215 0.00011 -0.00202 -0.84871 D48 1.26122 0.00230 -0.00547 -0.00047 -0.00592 1.25530 D49 -2.99308 0.00307 -0.00427 0.00109 -0.00316 -2.99623 D50 3.01583 0.00016 0.00038 0.00165 0.00203 3.01786 D51 -1.15944 -0.00034 -0.00294 0.00107 -0.00187 -1.16131 D52 0.86944 0.00044 -0.00174 0.00264 0.00090 0.87034 D53 -0.70740 0.00416 -0.00039 0.00168 0.00129 -0.70611 D54 -2.76125 0.00296 0.00034 0.00218 0.00253 -2.75872 D55 1.45048 0.00263 0.00005 -0.00086 -0.00088 1.44960 D56 0.00060 -0.00005 -0.00002 -0.00148 -0.00151 -0.00091 D57 -2.09747 -0.00244 0.00327 0.00037 0.00363 -2.09384 D58 2.14762 -0.00560 0.00058 -0.00206 -0.00149 2.14613 D59 2.09812 0.00235 -0.00302 -0.00281 -0.00583 2.09229 D60 0.00005 -0.00003 0.00027 -0.00096 -0.00069 -0.00065 D61 -2.03805 -0.00320 -0.00243 -0.00339 -0.00582 -2.04387 D62 -2.15123 0.00561 0.00017 0.00181 0.00200 -2.14922 D63 2.03388 0.00323 0.00346 0.00366 0.00714 2.04103 D64 -0.00421 0.00006 0.00077 0.00123 0.00202 -0.00219 D65 0.70393 -0.00416 0.00128 -0.00254 -0.00123 0.70270 D66 -1.45106 -0.00263 -0.00001 -0.00150 -0.00146 -1.45252 D67 2.75837 -0.00295 -0.00001 -0.00311 -0.00311 2.75526 Item Value Threshold Converged? Maximum Force 0.000895 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.022927 0.001800 NO RMS Displacement 0.004580 0.001200 NO Predicted change in Energy=-3.885934D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518115 -1.017611 2.543226 2 6 0 0.131096 -0.643424 2.152259 3 6 0 0.109074 0.831963 2.114881 4 6 0 1.482377 1.267437 2.490262 5 1 0 -0.690979 -1.193081 2.630060 6 1 0 -0.731738 1.382191 2.557365 7 8 0 2.290374 0.142301 2.734271 8 8 0 2.102160 -2.076467 2.713304 9 8 0 2.031726 2.350863 2.615171 10 6 0 -0.067437 -1.266398 0.262157 11 6 0 -1.256304 -0.668409 -0.323639 12 6 0 -1.275130 0.688348 -0.358749 13 6 0 -0.103604 1.348356 0.194436 14 1 0 -0.078220 -2.355937 0.437914 15 1 0 -2.085217 -1.305067 -0.655023 16 1 0 -2.121362 1.283678 -0.721656 17 1 0 -0.144115 2.444881 0.313589 18 6 0 1.200486 -0.718988 -0.338326 19 1 0 1.302328 -1.120635 -1.382851 20 1 0 2.095266 -1.084947 0.231808 21 6 0 1.179770 0.805421 -0.377162 22 1 0 1.272075 1.155672 -1.440764 23 1 0 2.062480 1.224229 0.174819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488856 0.000000 3 C 2.364276 1.476025 0.000000 4 C 2.285942 2.364655 1.488795 0.000000 5 H 2.217752 1.098282 2.237476 3.285905 0.000000 6 H 3.289542 2.238685 1.097957 2.218102 2.576621 7 O 1.406513 2.370354 2.370094 1.406532 3.268420 8 O 1.221152 2.500696 3.576237 3.408163 2.930687 9 O 3.408165 3.576651 2.500787 1.221146 4.469103 10 C 2.789112 2.000000 2.804793 3.713045 2.449724 11 C 4.004779 2.838235 3.172027 4.377889 3.052738 12 C 4.374240 3.171160 2.838220 4.007001 3.579664 13 C 3.707369 2.802738 2.000000 2.791541 3.568778 14 H 2.961712 2.432179 3.606939 4.447071 2.556015 15 H 4.826534 3.637396 4.129670 5.407247 3.570464 16 H 5.403811 4.128762 3.636596 4.827382 4.406170 17 H 4.441074 3.604730 2.431103 2.961378 4.347398 18 C 2.914345 2.711517 3.100783 3.467890 3.551580 19 H 3.933352 3.754533 4.179787 4.553714 4.481292 20 H 2.383336 2.782272 3.341476 3.318126 3.677834 21 C 3.459275 3.097877 2.712447 2.920128 4.066583 22 H 4.544873 4.177127 3.754992 3.938233 5.093312 23 H 3.306286 3.335962 2.780918 2.387397 4.410570 6 7 8 9 10 6 H 0.000000 7 O 3.271358 0.000000 8 O 4.474105 2.226836 0.000000 9 O 2.928890 2.226843 4.428978 0.000000 10 C 3.567114 3.695275 3.372164 4.798723 0.000000 11 C 3.574957 4.752577 4.741828 5.344506 1.454012 12 C 3.046377 4.751606 5.337397 4.747994 2.380143 13 C 2.445226 3.692758 4.789520 3.380031 2.615881 14 H 4.346581 4.138199 3.163789 5.598775 1.103677 15 H 4.401443 5.720838 5.429071 6.403843 2.216788 16 H 3.562687 5.719230 6.397474 5.433363 3.418974 17 H 2.551302 4.133802 5.589900 3.168659 3.712428 18 C 4.066138 3.372022 3.459510 4.340287 1.505944 19 H 5.091843 4.418364 4.281569 5.344857 2.145589 20 H 4.414401 2.794016 2.672262 4.182014 2.170514 21 C 3.549363 3.369597 4.325166 3.473942 2.501338 22 H 4.477903 4.415288 5.328419 4.296062 3.249716 23 H 3.675478 2.788064 4.164142 2.688042 3.278322 11 12 13 14 15 11 C 0.000000 12 C 1.357342 0.000000 13 C 2.380012 1.453993 0.000000 14 H 2.194447 3.366740 3.712373 0.000000 15 H 1.096469 2.172032 3.418921 2.515328 0.000000 16 H 2.171955 1.096462 2.216925 4.331955 2.589855 17 H 3.366838 2.194685 1.103724 4.802880 4.332227 18 C 2.457355 2.847752 2.501679 2.217485 3.352556 19 H 2.805893 3.311268 3.249676 2.597512 3.469756 20 H 3.422725 3.853946 3.279846 2.526250 4.279177 21 C 2.847718 2.457760 1.506171 3.498725 3.897629 22 H 3.311788 2.806671 2.145577 4.205250 4.236040 23 H 3.852904 3.422208 2.169727 4.179641 4.928424 16 17 18 19 20 16 H 0.000000 17 H 2.515875 0.000000 18 C 3.897729 3.499002 0.000000 19 H 4.235511 4.205117 1.123710 0.000000 20 H 4.929445 4.181053 1.122323 1.799208 0.000000 21 C 3.353339 2.217575 1.525045 2.176263 2.186885 22 H 3.471155 2.597192 2.175970 2.277244 2.914706 23 H 4.279222 2.525532 2.186880 2.915913 2.310111 21 22 23 21 C 0.000000 22 H 1.123586 0.000000 23 H 1.122167 1.799874 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 1.460956 1.145602 -0.226851 2 6 0 0.289717 0.734831 -1.049138 3 6 0 0.294340 -0.741180 -1.044692 4 6 0 1.470881 -1.140317 -0.224356 5 1 0 0.117948 1.280729 -1.986537 6 1 0 0.118797 -1.295869 -1.975827 7 8 0 2.136538 0.006081 0.245757 8 8 0 1.929357 2.219536 0.117356 9 8 0 1.951289 -2.209387 0.118417 10 6 0 -1.314290 1.304853 0.000738 11 6 0 -2.502629 0.669177 -0.545081 12 6 0 -2.498039 -0.688146 -0.539423 13 6 0 -1.305414 -1.310989 0.011765 14 1 0 -1.220632 2.398158 -0.117642 15 1 0 -3.305634 1.281002 -0.972980 16 1 0 -3.296743 -1.308817 -0.962587 17 1 0 -1.204003 -2.404648 -0.097010 18 6 0 -0.953784 0.766610 1.360222 19 1 0 -1.707561 1.143033 2.103761 20 1 0 0.042985 1.164314 1.688690 21 6 0 -0.947877 -0.758410 1.366526 22 1 0 -1.698247 -1.134170 2.113649 23 1 0 0.052458 -1.145766 1.695985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2756658 0.8491671 0.6470813 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4616802983 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) = -0.620695850049E-01 A.U. after 11 cycles Convg = 0.9746D-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 0.000414856 -0.000215751 0.000324658 2 6 -0.013849537 -0.011250919 -0.052515077 3 6 -0.014068144 0.008063495 -0.053403115 4 6 0.000362213 0.000183992 0.000234453 5 1 -0.000043394 -0.000128169 -0.000161713 6 1 -0.000134534 0.000046561 0.000217227 7 8 0.000070351 0.000001622 -0.000149561 8 8 -0.000089696 0.000097122 0.000408826 9 8 -0.000114338 -0.000123123 0.000268557 10 6 0.016095220 0.005096689 0.040906247 11 6 -0.002777260 0.006132281 0.011829445 12 6 -0.002567821 -0.005596495 0.012167974 13 6 0.016346489 -0.002381879 0.040952434 14 1 -0.000065026 -0.000130790 0.000117165 15 1 0.000075002 -0.000081855 -0.000036333 16 1 0.000090892 0.000099606 -0.000054660 17 1 -0.000096435 0.000121251 0.000021813 18 6 0.000473559 -0.000326093 -0.000589302 19 1 -0.000093353 0.000033542 0.000018895 20 1 -0.000159563 0.000280932 -0.000053805 21 6 0.000197445 0.000337796 -0.000461098 22 1 -0.000027425 0.000021090 -0.000005382 23 1 -0.000039500 -0.000280903 -0.000037648 ------------------------------------------------------------------- Cartesian Forces: Max 0.053403115 RMS 0.012319963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.042960137 RMS 0.006736569 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 Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -5.35D-05 DEPred=-3.89D-05 R= 1.38D+00 SS= 1.41D+00 RLast= 5.35D-02 DXNew= 5.0454D+00 1.6054D-01 Trust test= 1.38D+00 RLast= 5.35D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00975 0.01624 0.01975 0.02043 0.02273 Eigenvalues --- 0.02383 0.02624 0.02686 0.02740 0.03140 Eigenvalues --- 0.03331 0.03839 0.04153 0.04482 0.04553 Eigenvalues --- 0.05907 0.05956 0.06862 0.06941 0.08067 Eigenvalues --- 0.08142 0.09713 0.10201 0.10533 0.12115 Eigenvalues --- 0.12617 0.13303 0.15471 0.15971 0.16025 Eigenvalues --- 0.17593 0.17749 0.18486 0.20657 0.21503 Eigenvalues --- 0.24503 0.24838 0.28407 0.28910 0.30788 Eigenvalues --- 0.30907 0.30997 0.31501 0.32037 0.32865 Eigenvalues --- 0.33365 0.33568 0.33603 0.33748 0.33924 Eigenvalues --- 0.37273 0.40965 0.43216 0.51067 0.51422 Eigenvalues --- 0.58180 0.73395 0.97031 1.078161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 13 12 11 10 9 RFO step: Lambda=-2.10794736D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.16725 -0.00586 -0.20179 -0.02622 0.06663 Iteration 1 RMS(Cart)= 0.00232124 RMS(Int)= 0.00001404 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00001381 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001381 Iteration 1 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000198 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81353 0.00665 0.00015 0.00041 0.00057 2.81410 R2 2.65792 -0.00003 0.00018 -0.00043 -0.00023 2.65769 R3 2.30764 -0.00007 -0.00010 -0.00013 -0.00022 2.30742 R4 4.50385 0.00132 0.00481 0.00485 0.00967 4.51352 R5 2.78928 0.00011 -0.00014 -0.00070 -0.00084 2.78844 R6 2.07545 0.00661 0.00033 -0.00019 0.00014 2.07559 R7 3.77945 -0.04296 0.00000 0.00000 0.00000 3.77945 R8 2.81341 0.00666 0.00022 0.00026 0.00047 2.81388 R9 2.07484 0.00666 0.00032 0.00014 0.00044 2.07528 R10 3.77945 -0.04289 0.00000 0.00000 0.00000 3.77945 R11 2.65796 0.00000 -0.00007 -0.00046 -0.00052 2.65744 R12 2.30763 -0.00013 -0.00003 -0.00013 -0.00016 2.30747 R13 4.51153 0.00121 0.00447 0.00401 0.00848 4.52001 R14 4.62931 -0.01105 -0.00164 -0.00242 -0.00406 4.62525 R15 4.62081 -0.01088 0.00048 -0.00032 0.00018 4.62099 R16 2.74768 0.00008 0.00117 -0.00001 0.00116 2.74884 R17 2.08565 0.00015 -0.00038 0.00042 0.00004 2.08568 R18 2.84582 -0.00559 0.00088 0.00053 0.00141 2.84723 R19 2.56501 0.00033 0.00000 -0.00002 -0.00002 2.56498 R20 2.07203 0.00000 -0.00001 -0.00006 -0.00007 2.07196 R21 2.74765 0.00004 0.00128 -0.00029 0.00099 2.74864 R22 2.07201 0.00000 -0.00007 -0.00005 -0.00012 2.07190 R23 2.08574 0.00013 -0.00039 0.00041 0.00002 2.08576 R24 2.84625 -0.00568 0.00068 0.00064 0.00133 2.84758 R25 2.12350 -0.00004 -0.00045 -0.00007 -0.00052 2.12298 R26 2.12088 -0.00545 -0.00029 0.00005 -0.00024 2.12064 R27 2.88192 0.00008 0.00002 0.00053 0.00054 2.88246 R28 2.12327 0.00001 -0.00019 0.00002 -0.00018 2.12309 R29 2.12059 -0.00550 -0.00022 -0.00006 -0.00028 2.12031 A1 1.91762 0.00110 0.00027 0.00001 0.00030 1.91792 A2 2.34627 -0.00117 -0.00037 0.00012 -0.00024 2.34604 A3 1.54882 0.00791 -0.00127 -0.00224 -0.00350 1.54532 A4 2.01923 0.00011 0.00009 -0.00010 -0.00005 2.01918 A5 1.59287 -0.00270 -0.00004 0.00034 0.00031 1.59318 A6 1.56555 -0.00263 0.00044 0.00380 0.00423 1.56979 A7 1.84602 -0.00082 -0.00011 -0.00004 -0.00012 1.84591 A8 2.04574 -0.00274 -0.00194 0.00036 -0.00157 2.04417 A9 2.09451 -0.00014 0.00196 0.00017 0.00214 2.09665 A10 1.84650 -0.00087 -0.00015 -0.00005 -0.00017 1.84633 A11 2.09687 -0.00019 0.00125 -0.00123 0.00002 2.09689 A12 2.04676 -0.00270 -0.00115 -0.00057 -0.00172 2.04504 A13 1.91735 0.00112 0.00033 0.00010 0.00045 1.91780 A14 2.34657 -0.00118 -0.00061 0.00000 -0.00060 2.34597 A15 1.54510 0.00806 -0.00048 -0.00159 -0.00206 1.54303 A16 2.01922 0.00009 0.00027 -0.00008 0.00015 2.01937 A17 1.58499 -0.00266 -0.00071 0.00073 0.00002 1.58500 A18 1.57675 -0.00280 -0.00074 0.00254 0.00179 1.57854 A19 1.89727 -0.00053 -0.00054 -0.00002 -0.00047 1.89680 A20 1.91113 -0.02399 0.00000 0.00000 0.00000 1.91113 A21 2.05124 -0.00021 0.00035 0.00025 0.00060 2.05183 A22 1.95872 0.00278 -0.00125 0.00087 -0.00039 1.95833 A23 2.01592 -0.00017 0.00008 0.00080 0.00088 2.01680 A24 2.01845 -0.00022 0.00013 0.00002 0.00015 2.01860 A25 2.09565 0.00000 -0.00091 -0.00025 -0.00115 2.09450 A26 2.16771 0.00029 0.00083 0.00031 0.00115 2.16886 A27 2.01830 -0.00018 -0.00010 -0.00030 -0.00040 2.01789 A28 2.16758 0.00029 0.00101 0.00054 0.00156 2.16914 A29 2.09591 -0.00004 -0.00086 -0.00027 -0.00111 2.09480 A30 1.91113 -0.02426 0.00000 0.00000 0.00000 1.91113 A31 2.05157 -0.00025 0.00024 -0.00071 -0.00047 2.05110 A32 1.95900 0.00276 -0.00114 0.00003 -0.00112 1.95789 A33 2.01569 -0.00016 0.00018 0.00020 0.00038 2.01607 A34 1.89339 0.00281 -0.00109 0.00050 -0.00059 1.89279 A35 1.92854 -0.00613 -0.00101 -0.00035 -0.00136 1.92718 A36 1.94128 0.00061 0.00003 -0.00052 -0.00049 1.94079 A37 1.85813 0.00205 0.00309 0.00037 0.00346 1.86159 A38 1.91223 -0.00207 -0.00011 0.00034 0.00024 1.91247 A39 1.92805 0.00279 -0.00080 -0.00028 -0.00107 1.92698 A40 1.86543 -0.01138 0.00073 0.00124 0.00195 1.86738 A41 1.94146 0.00067 0.00018 -0.00017 0.00001 1.94147 A42 1.89323 0.00280 -0.00108 0.00046 -0.00062 1.89261 A43 1.92735 -0.00619 -0.00064 0.00031 -0.00032 1.92703 A44 1.91196 -0.00206 -0.00036 0.00053 0.00017 1.91213 A45 1.92820 0.00283 -0.00011 -0.00103 -0.00114 1.92706 A46 1.85945 0.00201 0.00207 -0.00006 0.00200 1.86146 A47 1.86783 -0.01151 0.00001 0.00024 0.00027 1.86809 D1 0.00174 0.00135 -0.00131 -0.00024 -0.00155 0.00019 D2 -2.38671 0.00507 -0.00228 -0.00080 -0.00307 -2.38979 D3 -3.12649 -0.00276 -0.00020 -0.00291 -0.00312 -3.12960 D4 0.76824 0.00096 -0.00117 -0.00347 -0.00464 0.76360 D5 -1.58458 0.00139 -0.00081 0.00020 -0.00061 -1.58519 D6 2.31015 0.00510 -0.00178 -0.00036 -0.00213 2.30801 D7 0.00102 -0.00222 0.00151 0.00073 0.00224 0.00326 D8 3.13202 0.00102 0.00063 0.00285 0.00348 3.13550 D9 1.55642 0.00523 0.00015 -0.00153 -0.00137 1.55505 D10 0.10215 0.00283 0.00008 0.00024 0.00031 0.10246 D11 -1.81513 0.00157 -0.00018 0.00027 0.00007 -1.81506 D12 2.44883 0.00152 -0.00023 0.00029 0.00002 2.44885 D13 -0.00362 0.00000 0.00060 -0.00031 0.00029 -0.00332 D14 -2.37090 0.00529 0.00125 0.00185 0.00309 -2.36782 D15 2.35925 -0.00522 -0.00049 0.00037 -0.00012 2.35913 D16 -0.00804 0.00007 0.00015 0.00252 0.00268 -0.00536 D17 0.00442 -0.00134 0.00029 0.00077 0.00105 0.00547 D18 3.13495 0.00276 -0.00215 0.00297 0.00082 3.13577 D19 1.58103 -0.00128 -0.00065 0.00097 0.00031 1.58134 D20 2.39785 -0.00517 0.00090 -0.00167 -0.00076 2.39709 D21 -0.75480 -0.00107 -0.00154 0.00053 -0.00100 -0.75580 D22 -2.30872 -0.00512 -0.00003 -0.00147 -0.00150 -2.31023 D23 -0.00341 0.00222 -0.00112 -0.00093 -0.00205 -0.00545 D24 -3.13623 -0.00102 0.00082 -0.00268 -0.00186 -3.13809 D25 -1.55200 -0.00540 -0.00034 0.00049 0.00014 -1.55186 D26 -0.09852 -0.00264 0.00085 0.00148 0.00233 -0.09619 D27 1.81860 -0.00142 0.00122 0.00155 0.00277 1.82137 D28 -2.44521 -0.00141 0.00137 0.00153 0.00295 -2.44226 D29 2.99381 0.00052 0.00019 -0.00117 -0.00098 2.99283 D30 -0.09382 -0.00079 -0.00114 -0.00281 -0.00395 -0.09777 D31 -0.88925 0.00338 -0.00080 0.00148 0.00069 -0.88857 D32 2.30630 0.00207 -0.00213 -0.00016 -0.00229 2.30401 D33 -1.25423 -0.00237 0.00206 -0.00072 0.00133 -1.25289 D34 2.99815 -0.00307 -0.00047 -0.00126 -0.00173 2.99642 D35 0.85011 -0.00273 0.00124 -0.00029 0.00094 0.85105 D36 1.16178 0.00037 0.00123 0.00162 0.00285 1.16462 D37 -0.86903 -0.00032 -0.00130 0.00108 -0.00021 -0.86925 D38 -3.01707 0.00001 0.00041 0.00205 0.00245 -3.01462 D39 0.00008 -0.00002 -0.00038 -0.00240 -0.00278 -0.00270 D40 -3.08467 -0.00137 -0.00179 -0.00176 -0.00354 -3.08820 D41 3.08520 0.00134 0.00097 -0.00070 0.00026 3.08546 D42 0.00046 -0.00001 -0.00044 -0.00006 -0.00050 -0.00004 D43 -2.99409 -0.00054 0.00033 0.00141 0.00174 -2.99235 D44 0.88860 -0.00335 0.00116 0.00187 0.00303 0.89164 D45 0.09316 0.00076 0.00172 0.00083 0.00256 0.09572 D46 -2.30733 -0.00205 0.00255 0.00129 0.00385 -2.30348 D47 -0.84871 0.00270 -0.00065 -0.00051 -0.00115 -0.84987 D48 1.25530 0.00238 -0.00169 0.00034 -0.00135 1.25395 D49 -2.99623 0.00298 -0.00018 0.00070 0.00053 -2.99571 D50 3.01786 0.00003 0.00012 0.00035 0.00047 3.01833 D51 -1.16131 -0.00029 -0.00092 0.00120 0.00028 -1.16103 D52 0.87034 0.00031 0.00059 0.00156 0.00215 0.87249 D53 -0.70611 0.00428 0.00074 0.00094 0.00167 -0.70444 D54 -2.75872 0.00298 0.00079 0.00033 0.00111 -2.75761 D55 1.44960 0.00273 -0.00044 -0.00015 -0.00063 1.44897 D56 -0.00091 0.00002 -0.00051 -0.00007 -0.00058 -0.00149 D57 -2.09384 -0.00256 0.00096 -0.00088 0.00008 -2.09376 D58 2.14613 -0.00544 -0.00127 -0.00052 -0.00179 2.14433 D59 2.09229 0.00256 -0.00192 0.00045 -0.00148 2.09081 D60 -0.00065 -0.00001 -0.00045 -0.00037 -0.00082 -0.00146 D61 -2.04387 -0.00290 -0.00268 0.00000 -0.00269 -2.04655 D62 -2.14922 0.00546 0.00131 0.00093 0.00225 -2.14698 D63 2.04103 0.00289 0.00277 0.00012 0.00291 2.04393 D64 -0.00219 0.00001 0.00055 0.00049 0.00104 -0.00115 D65 0.70270 -0.00416 -0.00117 -0.00105 -0.00219 0.70051 D66 -1.45252 -0.00268 -0.00089 -0.00034 -0.00119 -1.45371 D67 2.75526 -0.00295 -0.00159 -0.00037 -0.00195 2.75331 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.014164 0.001800 NO RMS Displacement 0.002320 0.001200 NO Predicted change in Energy=-1.088421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519332 -1.017251 2.546492 2 6 0 0.132593 -0.644323 2.152195 3 6 0 0.109562 0.830589 2.114288 4 6 0 1.482105 1.267034 2.492296 5 1 0 -0.688951 -1.196490 2.628181 6 1 0 -0.731417 1.380560 2.557357 7 8 0 2.290978 0.143015 2.736958 8 8 0 2.102869 -2.075563 2.720799 9 8 0 2.029724 2.351094 2.618455 10 6 0 -0.067434 -1.266103 0.261856 11 6 0 -1.257286 -0.667522 -0.322855 12 6 0 -1.275175 0.689191 -0.359620 13 6 0 -0.103142 1.348804 0.194338 14 1 0 -0.078605 -2.355264 0.440038 15 1 0 -2.085480 -1.305042 -0.654256 16 1 0 -2.119448 1.286027 -0.724426 17 1 0 -0.143767 2.445316 0.313695 18 6 0 1.200259 -0.719194 -0.341427 19 1 0 1.298868 -1.120626 -1.386046 20 1 0 2.094774 -1.084378 0.229366 21 6 0 1.179846 0.805521 -0.379641 22 1 0 1.269945 1.156303 -1.443157 23 1 0 2.063074 1.222674 0.172464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489158 0.000000 3 C 2.364057 1.475579 0.000000 4 C 2.285231 2.364348 1.489043 0.000000 5 H 2.217051 1.098355 2.238472 3.286472 0.000000 6 H 3.288691 2.238486 1.098191 2.217386 2.578372 7 O 1.406389 2.370754 2.370454 1.406255 3.268957 8 O 1.221033 2.500749 3.575870 3.407421 2.928413 9 O 3.407554 3.576176 2.500628 1.221060 4.469523 10 C 2.792726 2.000000 2.803382 3.713855 2.447575 11 C 4.008126 2.838692 3.170533 4.378567 3.051463 12 C 4.377980 3.173214 2.838611 4.008731 3.581398 13 C 3.709888 2.803807 2.000000 2.792903 3.570054 14 H 2.963247 2.429692 3.603912 4.446192 2.550147 15 H 4.829315 3.637658 4.128433 5.407774 3.568819 16 H 5.407839 4.131935 3.637885 4.828959 4.410124 17 H 4.443045 3.605874 2.431800 2.962787 4.349347 18 C 2.920740 2.713608 3.101933 3.471962 3.551830 19 H 3.940069 3.755824 4.180195 4.558073 4.480090 20 H 2.388454 2.782279 3.340823 3.320445 3.676412 21 C 3.464102 3.099836 2.714005 2.924445 4.067855 22 H 4.550146 4.178801 3.756061 3.942722 5.093987 23 H 3.308917 3.336431 2.782198 2.391885 4.410957 6 7 8 9 10 6 H 0.000000 7 O 3.270878 0.000000 8 O 4.472658 2.226597 0.000000 9 O 2.927382 2.226636 4.428443 0.000000 10 C 3.565814 3.697817 3.378142 4.799557 0.000000 11 C 3.573066 4.754956 4.747321 5.344884 1.454625 12 C 3.046706 4.754424 5.342661 4.749022 2.380767 13 C 2.445322 3.694679 4.793306 3.380835 2.616023 14 H 4.343453 4.139102 3.168428 5.598246 1.103695 15 H 4.400046 5.722812 5.433872 6.404129 2.216593 16 H 3.564502 5.721845 6.402954 5.433678 3.420071 17 H 2.552069 4.135308 5.592840 3.169363 3.712566 18 C 4.067344 3.377799 3.468670 4.344604 1.506688 19 H 5.091995 4.424956 4.292377 5.350049 2.145583 20 H 4.413934 2.798751 2.681372 4.185027 2.170074 21 C 3.550993 3.374421 4.331899 3.478458 2.501770 22 H 4.478823 4.420704 5.336408 4.301335 3.250185 23 H 3.677203 2.791816 4.168209 2.693941 3.277357 11 12 13 14 15 11 C 0.000000 12 C 1.357329 0.000000 13 C 2.380149 1.454517 0.000000 14 H 2.195397 3.367483 3.712289 0.000000 15 H 1.096431 2.172641 3.419455 2.515549 0.000000 16 H 2.172772 1.096400 2.216655 4.333591 2.592241 17 H 3.366731 2.194860 1.103736 4.802684 4.332708 18 C 2.458158 2.848097 2.502501 2.218763 3.352187 19 H 2.805281 3.309787 3.249820 2.599297 3.467468 20 H 3.422721 3.853441 3.279091 2.526482 4.278317 21 C 2.848279 2.457858 1.506873 3.499448 3.897722 22 H 3.311844 2.805331 2.145650 4.206675 4.235500 23 H 3.852658 3.422225 2.169995 4.178520 4.927810 16 17 18 19 20 16 H 0.000000 17 H 2.514948 0.000000 18 C 3.897186 3.499959 0.000000 19 H 4.232565 4.205503 1.123432 0.000000 20 H 4.928307 4.180540 1.122194 1.801204 0.000000 21 C 3.351881 2.218466 1.525330 2.176479 2.186253 22 H 3.467187 2.597434 2.176270 2.277829 2.915189 23 H 4.278074 2.526845 2.186180 2.916165 2.307972 21 22 23 21 C 0.000000 22 H 1.123491 0.000000 23 H 1.122020 1.801024 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 1.465193 1.143748 -0.225176 2 6 0 0.292000 0.735981 -1.046723 3 6 0 0.293723 -0.739593 -1.043377 4 6 0 1.470356 -1.141477 -0.224063 5 1 0 0.120897 1.284983 -1.982513 6 1 0 0.118950 -1.293379 -1.975471 7 8 0 2.137964 0.002797 0.247624 8 8 0 1.937471 2.216498 0.116996 9 8 0 1.948910 -2.211931 0.116675 10 6 0 -1.313652 1.306298 0.000474 11 6 0 -2.501892 0.671761 -0.548509 12 6 0 -2.499678 -0.685550 -0.541682 13 6 0 -1.307586 -1.309698 0.010563 14 1 0 -1.216857 2.399215 -0.119141 15 1 0 -3.303204 1.285649 -0.976530 16 1 0 -3.298819 -1.306556 -0.963367 17 1 0 -1.207316 -2.403417 -0.098801 18 6 0 -0.957774 0.767424 1.361751 19 1 0 -1.714095 1.144175 2.102114 20 1 0 0.039457 1.162981 1.690971 21 6 0 -0.953087 -0.757889 1.367214 22 1 0 -1.706138 -1.133620 2.111507 23 1 0 0.046744 -1.144969 1.698027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2756946 0.8477602 0.6463363 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3517394066 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) = -0.620831944640E-01 A.U. after 11 cycles Convg = 0.4794D-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 0.000196211 -0.000226469 0.000073102 2 6 -0.013732465 -0.011589820 -0.052654549 3 6 -0.014093768 0.008604453 -0.053198184 4 6 0.000195857 0.000321207 -0.000071093 5 1 -0.000082400 0.000054955 -0.000078993 6 1 -0.000112554 -0.000029324 0.000116655 7 8 0.000042151 -0.000064117 -0.000079477 8 8 0.000017787 -0.000127770 0.000357855 9 8 -0.000002517 0.000077608 0.000287581 10 6 0.016137497 0.005445234 0.040807392 11 6 -0.002233960 0.005987668 0.011765049 12 6 -0.002223601 -0.005609335 0.012434055 13 6 0.016492413 -0.002880316 0.040673008 14 1 -0.000056587 -0.000099594 -0.000112829 15 1 0.000005644 -0.000004500 -0.000015094 16 1 -0.000005263 -0.000002798 -0.000021709 17 1 -0.000034402 0.000058207 0.000056657 18 6 -0.000276313 -0.000196073 -0.000010227 19 1 0.000078098 -0.000034782 0.000013118 20 1 -0.000083035 0.000159493 -0.000187503 21 6 -0.000283305 0.000266416 -0.000119818 22 1 0.000068532 0.000042804 0.000030558 23 1 -0.000014021 -0.000153149 -0.000065553 ------------------------------------------------------------------- Cartesian Forces: Max 0.053198184 RMS 0.012311922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043181204 RMS 0.006755717 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 8 9 10 11 12 13 14 DE= -1.36D-05 DEPred=-1.09D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 2.32D-02 DXNew= 5.0454D+00 6.9746D-02 Trust test= 1.25D+00 RLast= 2.32D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00934 0.01617 0.01757 0.02050 0.02074 Eigenvalues --- 0.02237 0.02444 0.02724 0.02803 0.02926 Eigenvalues --- 0.03594 0.03780 0.04195 0.04387 0.04496 Eigenvalues --- 0.05892 0.06225 0.06601 0.06977 0.07668 Eigenvalues --- 0.08166 0.09833 0.10183 0.10605 0.12089 Eigenvalues --- 0.12828 0.13325 0.15558 0.15973 0.16085 Eigenvalues --- 0.17645 0.17874 0.18568 0.20660 0.21562 Eigenvalues --- 0.24547 0.25011 0.28404 0.28965 0.30889 Eigenvalues --- 0.30990 0.31283 0.31815 0.32538 0.33025 Eigenvalues --- 0.33395 0.33571 0.33603 0.33789 0.34014 Eigenvalues --- 0.37333 0.41359 0.43190 0.51188 0.52078 Eigenvalues --- 0.62326 0.73917 0.97013 1.087361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 12 11 10 RFO step: Lambda=-2.09691968D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.09237 0.14059 -0.30299 0.02837 0.04166 Iteration 1 RMS(Cart)= 0.00207858 RMS(Int)= 0.00000718 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000677 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000677 Iteration 1 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81410 0.00656 0.00037 0.00019 0.00056 2.81466 R2 2.65769 0.00016 0.00011 -0.00014 -0.00002 2.65767 R3 2.30742 0.00017 0.00002 -0.00012 -0.00010 2.30732 R4 4.51352 0.00114 0.00279 0.00465 0.00745 4.52097 R5 2.78844 0.00039 -0.00027 0.00011 -0.00016 2.78828 R6 2.07559 0.00652 0.00018 0.00005 0.00023 2.07582 R7 3.77945 -0.04298 0.00000 0.00000 0.00000 3.77945 R8 2.81388 0.00651 0.00029 0.00019 0.00047 2.81436 R9 2.07528 0.00654 0.00023 0.00014 0.00036 2.07564 R10 3.77945 -0.04318 0.00000 0.00000 0.00000 3.77945 R11 2.65744 0.00021 -0.00003 -0.00007 -0.00010 2.65734 R12 2.30747 0.00010 0.00002 -0.00009 -0.00007 2.30740 R13 4.52001 0.00107 0.00248 0.00421 0.00669 4.52670 R14 4.62525 -0.01096 -0.00104 -0.00274 -0.00377 4.62148 R15 4.62099 -0.01083 0.00116 0.00062 0.00180 4.62279 R16 2.74884 -0.00046 0.00061 -0.00034 0.00028 2.74912 R17 2.08568 0.00008 -0.00023 0.00028 0.00005 2.08573 R18 2.84723 -0.00609 0.00040 0.00002 0.00042 2.84765 R19 2.56498 0.00007 -0.00056 0.00061 0.00004 2.56502 R20 2.07196 0.00000 -0.00008 0.00003 -0.00005 2.07191 R21 2.74864 -0.00030 0.00074 -0.00015 0.00058 2.74922 R22 2.07190 0.00001 -0.00013 0.00006 -0.00006 2.07183 R23 2.08576 0.00007 -0.00019 0.00020 0.00001 2.08577 R24 2.84758 -0.00622 0.00043 -0.00056 -0.00013 2.84745 R25 2.12298 0.00001 -0.00034 -0.00006 -0.00041 2.12257 R26 2.12064 -0.00553 -0.00022 -0.00025 -0.00047 2.12017 R27 2.88246 -0.00003 0.00025 0.00006 0.00031 2.88276 R28 2.12309 -0.00001 -0.00013 -0.00009 -0.00022 2.12287 R29 2.12031 -0.00547 -0.00003 -0.00006 -0.00008 2.12022 A1 1.91792 0.00098 0.00002 -0.00002 0.00001 1.91792 A2 2.34604 -0.00113 -0.00014 0.00009 -0.00004 2.34600 A3 1.54532 0.00801 -0.00114 -0.00224 -0.00339 1.54193 A4 2.01918 0.00018 0.00011 -0.00006 0.00005 2.01922 A5 1.59318 -0.00272 -0.00039 0.00005 -0.00034 1.59284 A6 1.56979 -0.00271 0.00150 0.00346 0.00496 1.57475 A7 1.84591 -0.00076 0.00003 -0.00009 -0.00006 1.84585 A8 2.04417 -0.00267 -0.00129 -0.00018 -0.00146 2.04271 A9 2.09665 -0.00029 0.00110 -0.00082 0.00027 2.09692 A10 1.84633 -0.00082 -0.00008 0.00005 -0.00002 1.84632 A11 2.09689 -0.00021 0.00030 -0.00018 0.00012 2.09701 A12 2.04504 -0.00264 -0.00089 0.00022 -0.00066 2.04438 A13 1.91780 0.00103 0.00017 -0.00013 0.00004 1.91784 A14 2.34597 -0.00118 -0.00042 0.00020 -0.00021 2.34576 A15 1.54303 0.00808 -0.00063 -0.00130 -0.00192 1.54111 A16 2.01937 0.00019 0.00024 -0.00004 0.00018 2.01955 A17 1.58500 -0.00274 -0.00107 0.00081 -0.00025 1.58475 A18 1.57854 -0.00274 0.00056 0.00270 0.00326 1.58180 A19 1.89680 -0.00042 -0.00020 0.00019 0.00001 1.89682 A20 1.91113 -0.02416 0.00000 0.00000 0.00000 1.91113 A21 2.05183 -0.00026 -0.00019 -0.00059 -0.00078 2.05105 A22 1.95833 0.00275 -0.00079 -0.00013 -0.00092 1.95742 A23 2.01680 -0.00021 0.00004 -0.00007 -0.00003 2.01677 A24 2.01860 -0.00024 0.00011 -0.00045 -0.00034 2.01826 A25 2.09450 0.00010 -0.00076 0.00017 -0.00059 2.09391 A26 2.16886 0.00020 0.00073 0.00021 0.00094 2.16980 A27 2.01789 -0.00013 0.00003 0.00000 0.00003 2.01793 A28 2.16914 0.00013 0.00082 0.00001 0.00083 2.16997 A29 2.09480 0.00006 -0.00075 0.00004 -0.00072 2.09408 A30 1.91113 -0.02419 0.00000 0.00000 0.00000 1.91113 A31 2.05110 -0.00021 -0.00023 0.00049 0.00027 2.05137 A32 1.95789 0.00280 -0.00063 0.00067 0.00004 1.95793 A33 2.01607 -0.00020 0.00018 0.00064 0.00083 2.01690 A34 1.89279 0.00281 -0.00072 0.00053 -0.00019 1.89260 A35 1.92718 -0.00614 -0.00098 -0.00005 -0.00103 1.92615 A36 1.94079 0.00070 -0.00009 0.00021 0.00012 1.94091 A37 1.86159 0.00193 0.00246 -0.00032 0.00214 1.86373 A38 1.91247 -0.00209 0.00017 0.00003 0.00020 1.91267 A39 1.92698 0.00285 -0.00073 -0.00040 -0.00113 1.92585 A40 1.86738 -0.01153 0.00108 0.00041 0.00150 1.86888 A41 1.94147 0.00055 0.00002 -0.00043 -0.00040 1.94107 A42 1.89261 0.00288 -0.00075 0.00082 0.00006 1.89267 A43 1.92703 -0.00611 -0.00026 0.00010 -0.00015 1.92688 A44 1.91213 -0.00206 -0.00002 0.00049 0.00048 1.91260 A45 1.92706 0.00289 -0.00049 -0.00060 -0.00109 1.92597 A46 1.86146 0.00191 0.00155 -0.00034 0.00121 1.86267 A47 1.86809 -0.01154 0.00050 0.00046 0.00096 1.86905 D1 0.00019 0.00133 -0.00135 -0.00208 -0.00344 -0.00325 D2 -2.38979 0.00512 -0.00178 -0.00061 -0.00239 -2.39217 D3 -3.12960 -0.00277 -0.00151 -0.00398 -0.00549 -3.13509 D4 0.76360 0.00102 -0.00193 -0.00250 -0.00443 0.75917 D5 -1.58519 0.00135 -0.00053 -0.00133 -0.00186 -1.58705 D6 2.30801 0.00514 -0.00095 0.00015 -0.00081 2.30721 D7 0.00326 -0.00225 0.00192 0.00134 0.00327 0.00652 D8 3.13550 0.00099 0.00204 0.00285 0.00489 3.14039 D9 1.55505 0.00530 0.00057 -0.00102 -0.00046 1.55460 D10 0.10246 0.00271 -0.00015 -0.00101 -0.00117 0.10129 D11 -1.81506 0.00156 -0.00016 -0.00096 -0.00114 -1.81620 D12 2.44885 0.00147 -0.00029 -0.00099 -0.00130 2.44755 D13 -0.00332 0.00005 0.00030 0.00195 0.00225 -0.00108 D14 -2.36782 0.00521 0.00143 0.00172 0.00315 -2.36466 D15 2.35913 -0.00514 -0.00053 0.00077 0.00024 2.35937 D16 -0.00536 0.00002 0.00060 0.00054 0.00114 -0.00422 D17 0.00547 -0.00141 0.00085 -0.00124 -0.00039 0.00509 D18 3.13577 0.00271 -0.00033 0.00167 0.00134 3.13711 D19 1.58134 -0.00143 -0.00051 -0.00083 -0.00135 1.57999 D20 2.39709 -0.00514 0.00036 -0.00123 -0.00086 2.39623 D21 -0.75580 -0.00103 -0.00082 0.00167 0.00086 -0.75494 D22 -2.31023 -0.00517 -0.00101 -0.00083 -0.00183 -2.31206 D23 -0.00545 0.00228 -0.00172 -0.00006 -0.00178 -0.00724 D24 -3.13809 -0.00097 -0.00079 -0.00236 -0.00315 -3.14124 D25 -1.55186 -0.00533 -0.00068 0.00103 0.00036 -1.55151 D26 -0.09619 -0.00276 0.00106 0.00009 0.00115 -0.09504 D27 1.82137 -0.00162 0.00125 -0.00007 0.00119 1.82256 D28 -2.44226 -0.00153 0.00145 -0.00005 0.00143 -2.44083 D29 2.99283 0.00060 0.00041 -0.00063 -0.00022 2.99261 D30 -0.09777 -0.00064 -0.00119 0.00073 -0.00046 -0.09824 D31 -0.88857 0.00332 -0.00072 -0.00159 -0.00230 -0.89087 D32 2.30401 0.00209 -0.00232 -0.00023 -0.00255 2.30146 D33 -1.25289 -0.00236 0.00133 -0.00047 0.00086 -1.25204 D34 2.99642 -0.00289 -0.00067 -0.00037 -0.00103 2.99539 D35 0.85105 -0.00270 0.00102 0.00004 0.00106 0.85211 D36 1.16462 0.00025 0.00014 -0.00164 -0.00151 1.16311 D37 -0.86925 -0.00028 -0.00186 -0.00154 -0.00340 -0.87265 D38 -3.01462 -0.00009 -0.00017 -0.00114 -0.00131 -3.01593 D39 -0.00270 0.00012 -0.00012 0.00249 0.00237 -0.00033 D40 -3.08820 -0.00128 -0.00218 0.00154 -0.00064 -3.08884 D41 3.08546 0.00140 0.00150 0.00107 0.00258 3.08804 D42 -0.00004 0.00001 -0.00055 0.00012 -0.00043 -0.00047 D43 -2.99235 -0.00057 -0.00015 0.00107 0.00093 -2.99142 D44 0.89164 -0.00341 0.00058 -0.00137 -0.00078 0.89086 D45 0.09572 0.00076 0.00187 0.00198 0.00385 0.09957 D46 -2.30348 -0.00207 0.00260 -0.00046 0.00214 -2.30134 D47 -0.84987 0.00275 -0.00007 -0.00032 -0.00039 -0.85026 D48 1.25395 0.00241 -0.00056 0.00055 -0.00001 1.25394 D49 -2.99571 0.00298 0.00072 0.00068 0.00140 -2.99431 D50 3.01833 0.00002 0.00082 -0.00263 -0.00182 3.01652 D51 -1.16103 -0.00032 0.00032 -0.00176 -0.00144 -1.16247 D52 0.87249 0.00024 0.00161 -0.00164 -0.00003 0.87246 D53 -0.70444 0.00414 0.00077 0.00036 0.00112 -0.70332 D54 -2.75761 0.00295 0.00073 -0.00005 0.00067 -2.75695 D55 1.44897 0.00276 -0.00052 0.00031 -0.00022 1.44875 D56 -0.00149 0.00002 -0.00064 0.00076 0.00012 -0.00137 D57 -2.09376 -0.00257 0.00029 -0.00031 -0.00001 -2.09378 D58 2.14433 -0.00537 -0.00130 0.00017 -0.00113 2.14321 D59 2.09081 0.00260 -0.00148 0.00157 0.00009 2.09090 D60 -0.00146 0.00001 -0.00055 0.00050 -0.00004 -0.00151 D61 -2.04655 -0.00279 -0.00213 0.00098 -0.00116 -2.04771 D62 -2.14698 0.00539 0.00119 0.00096 0.00215 -2.14482 D63 2.04393 0.00279 0.00212 -0.00010 0.00202 2.04596 D64 -0.00115 -0.00001 0.00053 0.00037 0.00091 -0.00025 D65 0.70051 -0.00427 -0.00134 -0.00112 -0.00244 0.69806 D66 -1.45371 -0.00275 -0.00086 -0.00023 -0.00107 -1.45478 D67 2.75331 -0.00299 -0.00148 -0.00028 -0.00175 2.75156 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.014383 0.001800 NO RMS Displacement 0.002079 0.001200 NO Predicted change in Energy=-7.230037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519547 -1.016560 2.548928 2 6 0 0.133647 -0.643292 2.150906 3 6 0 0.110648 0.831574 2.114502 4 6 0 1.483177 1.267677 2.493939 5 1 0 -0.688280 -1.196271 2.625564 6 1 0 -0.730300 1.381323 2.558370 7 8 0 2.291741 0.143475 2.738475 8 8 0 2.101317 -2.074919 2.728411 9 8 0 2.030178 2.351710 2.622640 10 6 0 -0.067337 -1.266602 0.261172 11 6 0 -1.257387 -0.668122 -0.323606 12 6 0 -1.275794 0.688654 -0.358627 13 6 0 -0.102767 1.348140 0.194187 14 1 0 -0.078727 -2.356011 0.437978 15 1 0 -2.084493 -1.306366 -0.656240 16 1 0 -2.119377 1.286357 -0.723506 17 1 0 -0.143637 2.444387 0.315934 18 6 0 1.199701 -0.719524 -0.343891 19 1 0 1.296738 -1.120978 -1.388418 20 1 0 2.093994 -1.083575 0.227488 21 6 0 1.179414 0.805361 -0.381894 22 1 0 1.268042 1.156736 -1.445216 23 1 0 2.063176 1.221201 0.170256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489452 0.000000 3 C 2.364175 1.475495 0.000000 4 C 2.285188 2.364467 1.489293 0.000000 5 H 2.216454 1.098477 2.238667 3.286882 0.000000 6 H 3.288122 2.238638 1.098379 2.217329 2.578813 7 O 1.406376 2.370994 2.370652 1.406202 3.269281 8 O 1.220981 2.500958 3.575940 3.407348 2.926509 9 O 3.407554 3.576227 2.500722 1.221025 4.469698 10 C 2.795451 2.000001 2.805147 3.716438 2.445581 11 C 4.010514 2.838803 3.172535 4.381389 3.049661 12 C 4.378990 3.171492 2.838840 4.010526 3.578200 13 C 3.710595 2.801865 1.999999 2.794737 3.567696 14 H 2.967274 2.431590 3.606563 4.449453 2.549918 15 H 4.831790 3.638665 4.131156 5.410878 3.568161 16 H 5.408698 4.130606 3.637874 4.830187 4.407692 17 H 4.441914 3.602467 2.429130 2.962243 4.345736 18 C 2.925565 2.714092 3.104132 3.476004 3.550975 19 H 3.945027 3.756032 4.182070 4.562141 4.478618 20 H 2.392396 2.781428 3.340999 3.322391 3.674849 21 C 3.467680 3.099565 2.715684 2.928554 4.066893 22 H 4.554081 4.178402 3.757243 3.946585 5.092650 23 H 3.310768 3.335024 2.782852 2.395425 4.409446 6 7 8 9 10 6 H 0.000000 7 O 3.270695 0.000000 8 O 4.471307 2.226574 0.000000 9 O 2.926777 2.226688 4.428464 0.000000 10 C 3.567652 3.700081 3.382854 4.802945 0.000000 11 C 3.575448 4.757241 4.751292 5.348629 1.454772 12 C 3.047331 4.755688 5.345280 4.752174 2.380660 13 C 2.446275 3.695713 4.795583 3.384375 2.615840 14 H 4.346064 4.142323 3.174538 5.602042 1.103722 15 H 4.403548 5.725170 5.437605 6.408050 2.216337 16 H 3.565005 5.722715 6.405323 5.436035 3.420242 17 H 2.550058 4.134486 5.593209 3.170955 3.712177 18 C 4.069592 3.382056 3.476931 4.349997 1.506911 19 H 5.093871 4.429461 4.301817 5.355939 2.145473 20 H 4.414223 2.801751 2.690247 4.188318 2.169328 21 C 3.553012 3.378176 4.338192 3.484569 2.502189 22 H 4.480235 4.424696 5.343884 4.307698 3.250778 23 H 3.678618 2.794546 4.172531 2.700616 3.276662 11 12 13 14 15 11 C 0.000000 12 C 1.357352 0.000000 13 C 2.380456 1.454825 0.000000 14 H 2.195044 3.367125 3.712243 0.000000 15 H 1.096406 2.173171 3.420069 2.514392 0.000000 16 H 2.173231 1.096366 2.216460 4.333606 2.593830 17 H 3.367070 2.195315 1.103743 4.802388 4.333612 18 C 2.457709 2.848026 2.502236 2.218961 3.350803 19 H 2.804007 3.309555 3.249584 2.598641 3.464560 20 H 3.421704 3.852245 3.277210 2.526681 4.276724 21 C 2.848254 2.458090 1.506807 3.499912 3.897147 22 H 3.311480 2.805508 2.145552 4.207089 4.234247 23 H 3.852217 3.422286 2.169791 4.178022 4.926952 16 17 18 19 20 16 H 0.000000 17 H 2.514959 0.000000 18 C 3.896658 3.500036 0.000000 19 H 4.231691 4.206105 1.123218 0.000000 20 H 4.926810 4.178675 1.121948 1.802268 0.000000 21 C 3.351131 2.218972 1.525493 2.176611 2.185379 22 H 3.465872 2.598563 2.176680 2.278602 2.915326 23 H 4.277477 2.527337 2.185486 2.915938 2.305692 21 22 23 21 C 0.000000 22 H 1.123375 0.000000 23 H 1.121975 1.801706 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 1.465916 1.144403 -0.224034 2 6 0 0.291558 0.735721 -1.043990 3 6 0 0.295515 -0.739768 -1.042192 4 6 0 1.472647 -1.140775 -0.222713 5 1 0 0.119761 1.285766 -1.979184 6 1 0 0.122761 -1.293042 -1.975188 7 8 0 2.138633 0.003952 0.250010 8 8 0 1.939939 2.217496 0.114446 9 8 0 1.953177 -2.210948 0.115995 10 6 0 -1.315805 1.305971 0.000616 11 6 0 -2.503185 0.670911 -0.550010 12 6 0 -2.498984 -0.686427 -0.545258 13 6 0 -1.307291 -1.309839 0.009486 14 1 0 -1.220877 2.399217 -0.117733 15 1 0 -3.304769 1.285117 -0.977002 16 1 0 -3.296821 -1.308684 -0.967479 17 1 0 -1.204438 -2.403117 -0.101936 18 6 0 -0.962776 0.766552 1.362665 19 1 0 -1.721081 1.142444 2.101107 20 1 0 0.034168 1.161562 1.692568 21 6 0 -0.956752 -0.758922 1.367455 22 1 0 -1.711090 -1.136121 2.109524 23 1 0 0.043335 -1.144101 1.699556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2757307 0.8464736 0.6455844 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2528691859 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) = -0.620897637684E-01 A.U. after 11 cycles Convg = 0.4226D-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 0.000043152 -0.000125895 -0.000125513 2 6 -0.013706800 -0.012007330 -0.052395199 3 6 -0.013983008 0.008500862 -0.053369948 4 6 -0.000008043 0.000251934 -0.000148718 5 1 -0.000092695 0.000141136 -0.000030367 6 1 -0.000033962 -0.000094607 0.000012644 7 8 0.000000883 -0.000062181 -0.000044870 8 8 0.000059055 -0.000172792 0.000264117 9 8 0.000037193 0.000095326 0.000214880 10 6 0.016275115 0.005674205 0.040585037 11 6 -0.002239182 0.006128517 0.011923947 12 6 -0.001928120 -0.005578946 0.012255064 13 6 0.016225280 -0.002759842 0.040914937 14 1 -0.000008037 -0.000037819 0.000023099 15 1 -0.000053810 0.000064108 0.000000949 16 1 -0.000066536 -0.000053765 0.000019434 17 1 -0.000026617 0.000079986 -0.000148504 18 6 -0.000457603 -0.000086711 0.000250028 19 1 0.000181237 -0.000081863 -0.000029642 20 1 0.000075798 0.000020129 -0.000212847 21 6 -0.000405067 0.000107428 0.000112068 22 1 0.000111544 0.000049860 0.000021498 23 1 0.000000222 -0.000051741 -0.000092096 ------------------------------------------------------------------- Cartesian Forces: Max 0.053369948 RMS 0.012308426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043269341 RMS 0.006766116 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 8 9 10 11 12 13 14 15 DE= -6.57D-06 DEPred=-7.23D-06 R= 9.09D-01 SS= 1.41D+00 RLast= 2.10D-02 DXNew= 5.0454D+00 6.2948D-02 Trust test= 9.09D-01 RLast= 2.10D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00878 0.01269 0.01814 0.02013 0.02107 Eigenvalues --- 0.02170 0.02415 0.02716 0.02885 0.03068 Eigenvalues --- 0.03613 0.03858 0.04243 0.04373 0.04740 Eigenvalues --- 0.05732 0.06122 0.06732 0.07025 0.07614 Eigenvalues --- 0.08668 0.09902 0.10060 0.10873 0.12050 Eigenvalues --- 0.12610 0.13317 0.15570 0.15975 0.16354 Eigenvalues --- 0.17499 0.18181 0.19275 0.20662 0.21638 Eigenvalues --- 0.24645 0.24671 0.28299 0.28963 0.30913 Eigenvalues --- 0.30995 0.31453 0.31893 0.32589 0.32883 Eigenvalues --- 0.33426 0.33573 0.33604 0.33720 0.33930 Eigenvalues --- 0.37334 0.41958 0.43196 0.51627 0.52015 Eigenvalues --- 0.60186 0.75451 0.97005 1.090701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 12 11 RFO step: Lambda=-2.09482392D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.98526 0.43013 -0.49529 -0.01579 0.09568 Iteration 1 RMS(Cart)= 0.00149862 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000403 Iteration 1 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81466 0.00632 0.00030 -0.00006 0.00024 2.81489 R2 2.65767 0.00015 -0.00017 0.00022 0.00004 2.65771 R3 2.30732 0.00022 -0.00008 0.00010 0.00002 2.30734 R4 4.52097 0.00104 -0.00102 0.00471 0.00369 4.52466 R5 2.78828 0.00041 -0.00024 0.00054 0.00030 2.78858 R6 2.07582 0.00643 0.00007 -0.00001 0.00005 2.07587 R7 3.77945 -0.04327 0.00000 0.00000 0.00000 3.77945 R8 2.81436 0.00641 0.00021 0.00004 0.00024 2.81460 R9 2.07564 0.00647 0.00021 0.00010 0.00031 2.07594 R10 3.77945 -0.04306 0.00000 0.00000 0.00000 3.77945 R11 2.65734 0.00025 -0.00020 0.00038 0.00018 2.65752 R12 2.30740 0.00012 -0.00009 0.00008 -0.00001 2.30739 R13 4.52670 0.00093 -0.00131 0.00402 0.00271 4.52941 R14 4.62148 -0.01086 0.00010 -0.00082 -0.00070 4.62078 R15 4.62279 -0.01092 0.00142 -0.00069 0.00075 4.62354 R16 2.74912 -0.00041 0.00014 -0.00035 -0.00020 2.74892 R17 2.08573 0.00004 0.00019 -0.00009 0.00010 2.08583 R18 2.84765 -0.00624 0.00031 -0.00101 -0.00069 2.84696 R19 2.56502 -0.00008 0.00004 0.00011 0.00014 2.56517 R20 2.07191 0.00000 -0.00004 0.00002 -0.00002 2.07189 R21 2.74922 -0.00053 0.00003 -0.00036 -0.00033 2.74889 R22 2.07183 0.00002 -0.00004 0.00005 0.00000 2.07184 R23 2.08577 0.00006 0.00019 -0.00005 0.00013 2.08591 R24 2.84745 -0.00614 0.00039 -0.00081 -0.00042 2.84703 R25 2.12257 0.00007 -0.00013 0.00008 -0.00005 2.12252 R26 2.12017 -0.00542 0.00008 -0.00023 -0.00014 2.12003 R27 2.88276 -0.00006 0.00039 -0.00013 0.00026 2.88302 R28 2.12287 0.00000 -0.00005 -0.00008 -0.00013 2.12274 R29 2.12022 -0.00557 0.00004 -0.00015 -0.00011 2.12012 A1 1.91792 0.00102 0.00007 -0.00036 -0.00029 1.91763 A2 2.34600 -0.00121 0.00006 0.00015 0.00021 2.34622 A3 1.54193 0.00810 -0.00075 -0.00121 -0.00196 1.53997 A4 2.01922 0.00023 -0.00012 0.00022 0.00010 2.01932 A5 1.59284 -0.00279 -0.00090 -0.00016 -0.00106 1.59178 A6 1.57475 -0.00272 0.00231 0.00240 0.00472 1.57947 A7 1.84585 -0.00075 -0.00006 0.00022 0.00016 1.84601 A8 2.04271 -0.00261 -0.00013 0.00047 0.00034 2.04306 A9 2.09692 -0.00028 -0.00014 -0.00021 -0.00035 2.09658 A10 1.84632 -0.00080 -0.00006 0.00001 -0.00005 1.84627 A11 2.09701 -0.00027 -0.00086 -0.00062 -0.00149 2.09552 A12 2.04438 -0.00268 -0.00046 -0.00036 -0.00082 2.04356 A13 1.91784 0.00097 0.00011 -0.00031 -0.00020 1.91764 A14 2.34576 -0.00112 -0.00002 0.00020 0.00019 2.34595 A15 1.54111 0.00819 -0.00049 -0.00139 -0.00188 1.53923 A16 2.01955 0.00017 -0.00009 0.00012 0.00003 2.01958 A17 1.58475 -0.00273 -0.00127 0.00100 -0.00026 1.58449 A18 1.58180 -0.00288 0.00208 0.00127 0.00336 1.58516 A19 1.89682 -0.00042 -0.00008 0.00044 0.00036 1.89718 A20 1.91113 -0.02403 0.00000 0.00000 0.00000 1.91113 A21 2.05105 -0.00022 -0.00004 -0.00023 -0.00027 2.05078 A22 1.95742 0.00285 0.00037 -0.00011 0.00025 1.95767 A23 2.01677 -0.00025 0.00044 -0.00015 0.00029 2.01706 A24 2.01826 -0.00017 0.00013 -0.00005 0.00009 2.01835 A25 2.09391 0.00016 -0.00035 0.00036 0.00001 2.09392 A26 2.16980 0.00008 0.00029 -0.00030 -0.00002 2.16978 A27 2.01793 -0.00015 -0.00003 0.00004 0.00001 2.01794 A28 2.16997 0.00008 0.00040 -0.00036 0.00004 2.17001 A29 2.09408 0.00013 -0.00035 0.00031 -0.00004 2.09404 A30 1.91113 -0.02440 0.00000 0.00000 0.00000 1.91113 A31 2.05137 -0.00023 -0.00047 -0.00053 -0.00101 2.05037 A32 1.95793 0.00273 0.00006 -0.00038 -0.00032 1.95761 A33 2.01690 -0.00021 0.00019 -0.00032 -0.00014 2.01676 A34 1.89260 0.00290 0.00018 0.00043 0.00060 1.89320 A35 1.92615 -0.00603 -0.00036 0.00003 -0.00034 1.92581 A36 1.94091 0.00051 -0.00015 0.00004 -0.00011 1.94080 A37 1.86373 0.00183 0.00075 -0.00075 0.00000 1.86373 A38 1.91267 -0.00207 0.00023 0.00017 0.00040 1.91307 A39 1.92585 0.00291 -0.00060 0.00007 -0.00052 1.92532 A40 1.86888 -0.01159 0.00134 -0.00022 0.00113 1.87001 A41 1.94107 0.00071 0.00004 0.00018 0.00022 1.94129 A42 1.89267 0.00281 0.00018 0.00010 0.00028 1.89294 A43 1.92688 -0.00617 0.00005 0.00020 0.00025 1.92713 A44 1.91260 -0.00209 0.00030 -0.00002 0.00028 1.91289 A45 1.92597 0.00289 -0.00091 -0.00002 -0.00093 1.92504 A46 1.86267 0.00190 0.00039 -0.00047 -0.00009 1.86258 A47 1.86905 -0.01167 0.00094 -0.00040 0.00056 1.86961 D1 -0.00325 0.00146 -0.00114 0.00014 -0.00100 -0.00425 D2 -2.39217 0.00516 -0.00075 -0.00023 -0.00099 -2.39316 D3 -3.13509 -0.00266 -0.00242 -0.00144 -0.00385 -3.13894 D4 0.75917 0.00103 -0.00203 -0.00181 -0.00384 0.75533 D5 -1.58705 0.00153 0.00009 0.00074 0.00083 -1.58623 D6 2.30721 0.00522 0.00048 0.00037 0.00084 2.30805 D7 0.00652 -0.00233 0.00209 0.00024 0.00233 0.00885 D8 3.14039 0.00093 0.00311 0.00149 0.00459 -3.13821 D9 1.55460 0.00529 0.00097 -0.00111 -0.00014 1.55445 D10 0.10129 0.00288 -0.00006 -0.00061 -0.00066 0.10063 D11 -1.81620 0.00169 -0.00012 -0.00024 -0.00037 -1.81656 D12 2.44755 0.00158 -0.00005 -0.00052 -0.00057 2.44697 D13 -0.00108 -0.00007 -0.00020 -0.00043 -0.00063 -0.00170 D14 -2.36466 0.00516 0.00143 0.00072 0.00215 -2.36251 D15 2.35937 -0.00515 -0.00059 0.00032 -0.00027 2.35910 D16 -0.00422 0.00008 0.00104 0.00147 0.00251 -0.00171 D17 0.00509 -0.00133 0.00147 0.00060 0.00207 0.00715 D18 3.13711 0.00274 0.00239 0.00158 0.00396 3.14107 D19 1.57999 -0.00130 -0.00006 0.00117 0.00111 1.58110 D20 2.39623 -0.00514 -0.00032 -0.00066 -0.00097 2.39526 D21 -0.75494 -0.00107 0.00060 0.00033 0.00092 -0.75401 D22 -2.31206 -0.00511 -0.00185 -0.00009 -0.00193 -2.31398 D23 -0.00724 0.00228 -0.00222 -0.00052 -0.00274 -0.00998 D24 -3.14124 -0.00094 -0.00294 -0.00130 -0.00425 3.13770 D25 -1.55151 -0.00545 -0.00125 0.00059 -0.00065 -1.55216 D26 -0.09504 -0.00261 0.00129 -0.00023 0.00105 -0.09398 D27 1.82256 -0.00153 0.00142 -0.00058 0.00085 1.82341 D28 -2.44083 -0.00147 0.00135 -0.00042 0.00094 -2.43988 D29 2.99261 0.00057 -0.00023 0.00085 0.00062 2.99324 D30 -0.09824 -0.00071 -0.00162 0.00063 -0.00100 -0.09923 D31 -0.89087 0.00336 0.00088 0.00020 0.00108 -0.88980 D32 2.30146 0.00208 -0.00051 -0.00003 -0.00054 2.30092 D33 -1.25204 -0.00241 -0.00055 -0.00033 -0.00087 -1.25291 D34 2.99539 -0.00292 -0.00136 0.00032 -0.00103 2.99435 D35 0.85211 -0.00277 -0.00024 0.00018 -0.00006 0.85205 D36 1.16311 0.00031 0.00033 -0.00101 -0.00068 1.16243 D37 -0.87265 -0.00021 -0.00048 -0.00036 -0.00084 -0.87349 D38 -3.01593 -0.00005 0.00064 -0.00050 0.00014 -3.01579 D39 -0.00033 -0.00007 -0.00108 -0.00052 -0.00159 -0.00193 D40 -3.08884 -0.00137 -0.00157 -0.00026 -0.00183 -3.09067 D41 3.08804 0.00128 0.00036 -0.00026 0.00010 3.08814 D42 -0.00047 -0.00002 -0.00013 0.00000 -0.00013 -0.00060 D43 -2.99142 -0.00064 0.00035 -0.00125 -0.00090 -2.99232 D44 0.89086 -0.00337 0.00052 0.00036 0.00089 0.89175 D45 0.09957 0.00060 0.00085 -0.00152 -0.00067 0.09890 D46 -2.30134 -0.00213 0.00102 0.00009 0.00111 -2.30023 D47 -0.85026 0.00273 0.00020 -0.00007 0.00012 -0.85014 D48 1.25394 0.00240 0.00071 0.00008 0.00078 1.25473 D49 -2.99431 0.00288 0.00130 -0.00032 0.00098 -2.99333 D50 3.01652 0.00010 0.00066 0.00160 0.00226 3.01877 D51 -1.16247 -0.00023 0.00117 0.00175 0.00292 -1.15955 D52 0.87246 0.00025 0.00176 0.00136 0.00312 0.87558 D53 -0.70332 0.00430 0.00055 0.00058 0.00111 -0.70220 D54 -2.75695 0.00301 0.00009 0.00049 0.00057 -2.75637 D55 1.44875 0.00280 -0.00031 0.00069 0.00038 1.44913 D56 -0.00137 0.00002 -0.00024 -0.00012 -0.00037 -0.00174 D57 -2.09378 -0.00256 -0.00068 -0.00035 -0.00103 -2.09481 D58 2.14321 -0.00533 -0.00080 0.00025 -0.00054 2.14267 D59 2.09090 0.00261 0.00004 0.00054 0.00058 2.09148 D60 -0.00151 0.00002 -0.00040 0.00031 -0.00009 -0.00160 D61 -2.04771 -0.00274 -0.00051 0.00091 0.00040 -2.04731 D62 -2.14482 0.00532 0.00074 -0.00023 0.00051 -2.14432 D63 2.04596 0.00274 0.00030 -0.00046 -0.00016 2.04579 D64 -0.00025 -0.00003 0.00019 0.00014 0.00033 0.00008 D65 0.69806 -0.00406 -0.00098 0.00048 -0.00049 0.69757 D66 -1.45478 -0.00270 -0.00043 0.00012 -0.00031 -1.45509 D67 2.75156 -0.00291 -0.00052 0.00044 -0.00008 2.75148 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.010935 0.001800 NO RMS Displacement 0.001500 0.001200 NO Predicted change in Energy=-4.162747D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520387 -1.017202 2.550263 2 6 0 0.134769 -0.643978 2.150754 3 6 0 0.111750 0.831023 2.113365 4 6 0 1.483821 1.267408 2.494631 5 1 0 -0.687916 -1.196370 2.624847 6 1 0 -0.729444 1.379761 2.558419 7 8 0 2.292598 0.143075 2.738418 8 8 0 2.101177 -2.075348 2.734198 9 8 0 2.029868 2.351490 2.626856 10 6 0 -0.067211 -1.266178 0.260761 11 6 0 -1.257810 -0.667866 -0.322801 12 6 0 -1.275974 0.688960 -0.358946 13 6 0 -0.103087 1.348630 0.193488 14 1 0 -0.078727 -2.355599 0.437803 15 1 0 -2.084929 -1.306220 -0.655162 16 1 0 -2.119277 1.286544 -0.724671 17 1 0 -0.144508 2.445162 0.313106 18 6 0 1.199075 -0.719239 -0.345091 19 1 0 1.296347 -1.121010 -1.389446 20 1 0 2.093442 -1.082660 0.226424 21 6 0 1.178630 0.805782 -0.382982 22 1 0 1.267500 1.157531 -1.446086 23 1 0 2.062739 1.220676 0.169206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489578 0.000000 3 C 2.364545 1.475654 0.000000 4 C 2.285580 2.364655 1.489421 0.000000 5 H 2.216814 1.098503 2.238615 3.286882 0.000000 6 H 3.287436 2.237985 1.098542 2.217033 2.577322 7 O 1.406398 2.370871 2.370667 1.406299 3.269629 8 O 1.220992 2.501197 3.576345 3.407717 2.926363 9 O 3.407862 3.576438 2.500934 1.221018 4.469190 10 C 2.797191 2.000000 2.804000 3.716844 2.445209 11 C 4.011847 2.838718 3.171319 4.381752 3.048397 12 C 4.381109 3.172619 2.838711 4.011729 3.578170 13 C 3.713115 2.803205 2.000000 2.796451 3.567990 14 H 2.968326 2.430932 3.605322 4.449526 2.549134 15 H 4.832865 3.638514 4.130127 5.411167 3.566815 16 H 5.411063 4.132277 3.638603 4.831831 4.408279 17 H 4.445752 3.605237 2.431470 2.966077 4.347435 18 C 2.928327 2.714343 3.103159 3.477337 3.550904 19 H 3.947439 3.756306 4.181313 4.563522 4.478562 20 H 2.394348 2.780627 3.339136 3.322532 3.674413 21 C 3.470446 3.100204 2.714887 2.930340 4.066895 22 H 4.556777 4.179207 3.756601 3.948179 5.092837 23 H 3.312353 3.334747 2.781716 2.396859 4.408898 6 7 8 9 10 6 H 0.000000 7 O 3.270249 0.000000 8 O 4.470021 2.226670 0.000000 9 O 2.926216 2.226785 4.428713 0.000000 10 C 3.566340 3.700470 3.387411 4.804547 0.000000 11 C 3.573986 4.757530 4.754897 5.350310 1.454665 12 C 3.047445 4.756717 5.349213 4.754746 2.380695 13 C 2.446670 3.697208 4.799751 3.387699 2.615919 14 H 4.344348 4.142389 3.178672 5.603108 1.103773 15 H 4.402152 5.725346 5.440846 6.409527 2.216237 16 H 3.566372 5.724086 6.409238 5.438957 3.420299 17 H 2.553167 4.137781 5.598196 3.176496 3.712514 18 C 4.068828 3.383402 3.483509 4.353398 1.506545 19 H 5.093458 4.430540 4.308474 5.359757 2.145587 20 H 4.412528 2.802178 2.697112 4.190406 2.168704 21 C 3.552750 3.379829 4.343824 3.488974 2.501908 22 H 4.480316 4.426061 5.349887 4.312262 3.251021 23 H 3.678306 2.795516 4.176653 2.705525 3.275594 11 12 13 14 15 11 C 0.000000 12 C 1.357429 0.000000 13 C 2.380377 1.454651 0.000000 14 H 2.194812 3.367128 3.712358 0.000000 15 H 1.096396 2.173222 3.419961 2.514083 0.000000 16 H 2.173325 1.096368 2.216279 4.333636 2.593923 17 H 3.366713 2.194564 1.103814 4.802831 4.333087 18 C 2.457524 2.847646 2.502355 2.218868 3.350429 19 H 2.804780 3.309797 3.250110 2.598822 3.465040 20 H 3.421198 3.851527 3.276736 2.526534 4.276208 21 C 2.848070 2.457500 1.506585 3.499852 3.896851 22 H 3.312255 2.805475 2.145514 4.207546 4.234903 23 H 3.851586 3.421794 2.169739 4.177053 4.926250 16 17 18 19 20 16 H 0.000000 17 H 2.513780 0.000000 18 C 3.895987 3.500268 0.000000 19 H 4.231398 4.206224 1.123191 0.000000 20 H 4.925923 4.178692 1.121872 1.802184 0.000000 21 C 3.350235 2.218738 1.525629 2.177006 2.185056 22 H 3.465162 2.597406 2.176956 2.279427 2.915120 23 H 4.276987 2.528243 2.184878 2.915518 2.304252 21 22 23 21 C 0.000000 22 H 1.123306 0.000000 23 H 1.121917 1.801544 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 1.468147 1.143682 -0.222544 2 6 0 0.292889 0.736533 -1.042202 3 6 0 0.294646 -0.739119 -1.040484 4 6 0 1.472052 -1.141894 -0.222034 5 1 0 0.121262 1.286567 -1.977465 6 1 0 0.122620 -1.290753 -1.974776 7 8 0 2.138429 0.002081 0.252245 8 8 0 1.945842 2.216040 0.113129 9 8 0 1.953473 -2.212666 0.113475 10 6 0 -1.315315 1.306720 0.001144 11 6 0 -2.502407 0.673257 -0.551654 12 6 0 -2.500237 -0.684161 -0.546635 13 6 0 -1.309844 -1.309183 0.008630 14 1 0 -1.219158 2.399943 -0.116886 15 1 0 -3.302951 1.288555 -0.978998 16 1 0 -3.298917 -1.305344 -0.968850 17 1 0 -1.209972 -2.402856 -0.102322 18 6 0 -0.964679 0.766427 1.363061 19 1 0 -1.722769 1.143033 2.101318 20 1 0 0.032631 1.159692 1.693687 21 6 0 -0.960144 -0.759190 1.366944 22 1 0 -1.714938 -1.136369 2.108455 23 1 0 0.039599 -1.144541 1.699685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2758139 0.8456029 0.6449990 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1870902306 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) = -0.620945629512E-01 A.U. after 11 cycles Convg = 0.4171D-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 -0.000109312 -0.000000528 -0.000071632 2 6 -0.013671586 -0.011859301 -0.052605198 3 6 -0.014080462 0.008606506 -0.053113599 4 6 -0.000043034 0.000105246 -0.000207776 5 1 -0.000038613 0.000132579 -0.000004552 6 1 0.000008753 -0.000059618 -0.000077694 7 8 0.000006293 -0.000033403 -0.000014763 8 8 0.000035916 -0.000089108 0.000124195 9 8 0.000033893 0.000033265 0.000126914 10 6 0.016139669 0.005398931 0.040794552 11 6 -0.002272860 0.006267854 0.011730816 12 6 -0.002141662 -0.005798119 0.012256238 13 6 0.016318788 -0.002717901 0.040945428 14 1 0.000007733 -0.000039868 -0.000022774 15 1 -0.000073168 0.000063017 0.000025930 16 1 -0.000090498 -0.000066044 0.000045840 17 1 0.000025370 0.000022781 0.000029589 18 6 -0.000302494 0.000072780 0.000249684 19 1 0.000147536 -0.000059389 -0.000036455 20 1 0.000144821 -0.000020216 -0.000179501 21 6 -0.000158328 -0.000027117 0.000075977 22 1 0.000095616 0.000036333 -0.000022374 23 1 0.000017631 0.000031318 -0.000048843 ------------------------------------------------------------------- Cartesian Forces: Max 0.053113599 RMS 0.012314269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043248105 RMS 0.006774218 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 8 9 10 11 12 13 14 15 16 DE= -4.80D-06 DEPred=-4.16D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 1.57D-02 DXNew= 5.0454D+00 4.7012D-02 Trust test= 1.15D+00 RLast= 1.57D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00886 0.01305 0.01862 0.02045 0.02087 Eigenvalues --- 0.02205 0.02415 0.02738 0.02861 0.03152 Eigenvalues --- 0.03657 0.03889 0.04125 0.04364 0.04944 Eigenvalues --- 0.05178 0.06006 0.06772 0.07056 0.07807 Eigenvalues --- 0.08640 0.09846 0.10162 0.11165 0.11919 Eigenvalues --- 0.12192 0.13362 0.15605 0.15976 0.16504 Eigenvalues --- 0.17206 0.18195 0.19531 0.20668 0.21566 Eigenvalues --- 0.24096 0.24713 0.28735 0.28980 0.30909 Eigenvalues --- 0.31001 0.31519 0.31767 0.32293 0.33221 Eigenvalues --- 0.33389 0.33590 0.33603 0.33707 0.33914 Eigenvalues --- 0.37352 0.42017 0.43281 0.50826 0.51815 Eigenvalues --- 0.56896 0.77856 0.97002 1.082601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 12 RFO step: Lambda=-2.08501331D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.30191 -0.00060 -0.45503 0.04408 0.10965 Iteration 1 RMS(Cart)= 0.00117639 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000315 Iteration 1 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81489 0.00625 0.00009 -0.00022 -0.00014 2.81475 R2 2.65771 0.00010 0.00000 -0.00001 -0.00001 2.65770 R3 2.30734 0.00011 0.00000 0.00006 0.00005 2.30739 R4 4.52466 0.00099 -0.00111 0.00371 0.00260 4.52726 R5 2.78858 0.00033 0.00033 -0.00009 0.00024 2.78882 R6 2.07587 0.00641 0.00005 -0.00013 -0.00009 2.07579 R7 3.77945 -0.04320 0.00000 0.00000 0.00000 3.77945 R8 2.81460 0.00631 0.00009 -0.00014 -0.00006 2.81454 R9 2.07594 0.00642 0.00012 -0.00014 -0.00002 2.07592 R10 3.77945 -0.04325 0.00000 0.00000 0.00000 3.77945 R11 2.65752 0.00014 0.00012 0.00002 0.00014 2.65766 R12 2.30739 0.00006 -0.00002 0.00001 -0.00001 2.30738 R13 4.52941 0.00091 -0.00131 0.00323 0.00191 4.53132 R14 4.62078 -0.01088 0.00035 -0.00071 -0.00035 4.62043 R15 4.62354 -0.01091 0.00126 -0.00153 -0.00026 4.62328 R16 2.74892 -0.00030 -0.00038 -0.00007 -0.00046 2.74846 R17 2.08583 0.00004 0.00016 0.00007 0.00023 2.08606 R18 2.84696 -0.00597 -0.00048 0.00024 -0.00023 2.84673 R19 2.56517 -0.00019 0.00034 0.00000 0.00034 2.56551 R20 2.07189 0.00001 0.00003 0.00000 0.00003 2.07191 R21 2.74889 -0.00026 -0.00037 -0.00010 -0.00047 2.74842 R22 2.07184 0.00002 0.00005 0.00001 0.00006 2.07190 R23 2.08591 0.00002 0.00015 0.00005 0.00019 2.08610 R24 2.84703 -0.00602 -0.00057 0.00035 -0.00022 2.84681 R25 2.12252 0.00007 0.00003 0.00021 0.00024 2.12276 R26 2.12003 -0.00545 -0.00005 0.00015 0.00011 2.12014 R27 2.88302 -0.00014 0.00010 0.00003 0.00013 2.88315 R28 2.12274 0.00004 -0.00006 0.00018 0.00012 2.12286 R29 2.12012 -0.00554 0.00001 0.00004 0.00005 2.12016 A1 1.91763 0.00106 -0.00016 -0.00001 -0.00018 1.91745 A2 2.34622 -0.00122 0.00018 0.00003 0.00020 2.34642 A3 1.53997 0.00823 -0.00054 -0.00051 -0.00106 1.53891 A4 2.01932 0.00018 0.00000 -0.00002 -0.00001 2.01931 A5 1.59178 -0.00278 -0.00095 0.00003 -0.00091 1.59087 A6 1.57947 -0.00288 0.00230 0.00071 0.00302 1.58248 A7 1.84601 -0.00077 0.00002 0.00004 0.00007 1.84608 A8 2.04306 -0.00267 0.00036 0.00027 0.00064 2.04370 A9 2.09658 -0.00025 -0.00100 -0.00033 -0.00133 2.09525 A10 1.84627 -0.00082 0.00004 0.00003 0.00007 1.84634 A11 2.09552 -0.00017 -0.00086 0.00003 -0.00083 2.09469 A12 2.04356 -0.00269 0.00008 0.00008 0.00016 2.04371 A13 1.91764 0.00106 -0.00021 -0.00005 -0.00026 1.91738 A14 2.34595 -0.00120 0.00027 0.00016 0.00044 2.34638 A15 1.53923 0.00828 -0.00050 -0.00049 -0.00100 1.53823 A16 2.01958 0.00016 -0.00005 -0.00011 -0.00017 2.01941 A17 1.58449 -0.00278 -0.00064 0.00137 0.00073 1.58521 A18 1.58516 -0.00292 0.00232 -0.00005 0.00227 1.58743 A19 1.89718 -0.00050 0.00030 -0.00001 0.00029 1.89747 A20 1.91113 -0.02418 0.00000 0.00000 0.00000 1.91113 A21 2.05078 -0.00022 -0.00039 0.00012 -0.00026 2.05051 A22 1.95767 0.00282 0.00031 0.00015 0.00046 1.95813 A23 2.01706 -0.00025 0.00005 -0.00015 -0.00010 2.01695 A24 2.01835 -0.00020 -0.00011 -0.00005 -0.00016 2.01819 A25 2.09392 0.00017 0.00019 0.00043 0.00062 2.09454 A26 2.16978 0.00009 -0.00009 -0.00044 -0.00053 2.16925 A27 2.01794 -0.00014 0.00007 -0.00006 0.00001 2.01795 A28 2.17001 0.00005 -0.00018 -0.00045 -0.00064 2.16937 A29 2.09404 0.00015 0.00012 0.00046 0.00058 2.09462 A30 1.91113 -0.02433 0.00000 0.00000 0.00000 1.91113 A31 2.05037 -0.00019 -0.00016 0.00022 0.00006 2.05043 A32 1.95761 0.00281 0.00046 0.00011 0.00057 1.95818 A33 2.01676 -0.00023 0.00016 -0.00008 0.00009 2.01685 A34 1.89320 0.00285 0.00056 0.00011 0.00067 1.89387 A35 1.92581 -0.00607 0.00007 0.00050 0.00059 1.92640 A36 1.94080 0.00060 0.00011 -0.00007 0.00004 1.94084 A37 1.86373 0.00186 -0.00062 -0.00089 -0.00151 1.86222 A38 1.91307 -0.00208 0.00019 -0.00004 0.00015 1.91322 A39 1.92532 0.00289 -0.00032 0.00034 0.00002 1.92534 A40 1.87001 -0.01169 0.00062 -0.00087 -0.00024 1.86977 A41 1.94129 0.00060 -0.00003 -0.00015 -0.00018 1.94110 A42 1.89294 0.00286 0.00056 0.00016 0.00072 1.89366 A43 1.92713 -0.00614 0.00015 0.00007 0.00023 1.92736 A44 1.91289 -0.00207 0.00035 -0.00001 0.00034 1.91323 A45 1.92504 0.00292 -0.00058 0.00039 -0.00020 1.92484 A46 1.86258 0.00189 -0.00043 -0.00048 -0.00091 1.86167 A47 1.86961 -0.01169 0.00077 -0.00073 0.00005 1.86966 D1 -0.00425 0.00142 -0.00114 0.00003 -0.00111 -0.00536 D2 -2.39316 0.00515 -0.00004 0.00022 0.00017 -2.39299 D3 -3.13894 -0.00266 -0.00264 -0.00031 -0.00295 3.14130 D4 0.75533 0.00108 -0.00154 -0.00012 -0.00167 0.75367 D5 -1.58623 0.00143 0.00006 0.00018 0.00023 -1.58599 D6 2.30805 0.00517 0.00115 0.00037 0.00151 2.30956 D7 0.00885 -0.00235 0.00160 -0.00033 0.00128 0.01013 D8 -3.13821 0.00088 0.00279 -0.00006 0.00273 -3.13547 D9 1.55445 0.00541 0.00069 -0.00086 -0.00018 1.55428 D10 0.10063 0.00281 -0.00065 -0.00037 -0.00103 0.09960 D11 -1.81656 0.00158 -0.00050 -0.00035 -0.00086 -1.81743 D12 2.44697 0.00153 -0.00055 -0.00036 -0.00091 2.44606 D13 -0.00170 0.00001 0.00026 0.00025 0.00052 -0.00119 D14 -2.36251 0.00517 0.00096 0.00007 0.00102 -2.36149 D15 2.35910 -0.00516 -0.00014 0.00039 0.00025 2.35935 D16 -0.00171 0.00001 0.00055 0.00020 0.00076 -0.00096 D17 0.00715 -0.00143 0.00069 -0.00047 0.00023 0.00738 D18 3.14107 0.00265 0.00258 0.00026 0.00283 -3.13928 D19 1.58110 -0.00142 -0.00017 0.00082 0.00065 1.58175 D20 2.39526 -0.00512 -0.00047 -0.00031 -0.00077 2.39448 D21 -0.75401 -0.00104 0.00142 0.00041 0.00183 -0.75218 D22 -2.31398 -0.00511 -0.00133 0.00097 -0.00035 -2.31433 D23 -0.00998 0.00235 -0.00143 0.00050 -0.00094 -0.01091 D24 3.13770 -0.00087 -0.00293 -0.00008 -0.00300 3.13470 D25 -1.55216 -0.00545 -0.00066 0.00052 -0.00014 -1.55229 D26 -0.09398 -0.00274 0.00036 -0.00096 -0.00060 -0.09458 D27 1.82341 -0.00158 0.00016 -0.00104 -0.00088 1.82253 D28 -2.43988 -0.00154 0.00015 -0.00112 -0.00097 -2.44086 D29 2.99324 0.00057 0.00005 -0.00036 -0.00031 2.99293 D30 -0.09923 -0.00064 0.00022 0.00093 0.00115 -0.09808 D31 -0.88980 0.00334 0.00005 -0.00027 -0.00022 -0.89002 D32 2.30092 0.00213 0.00021 0.00103 0.00124 2.30215 D33 -1.25291 -0.00239 -0.00102 -0.00024 -0.00126 -1.25417 D34 2.99435 -0.00289 -0.00065 0.00048 -0.00016 2.99419 D35 0.85205 -0.00274 -0.00036 -0.00026 -0.00062 0.85143 D36 1.16243 0.00030 -0.00123 -0.00003 -0.00126 1.16117 D37 -0.87349 -0.00020 -0.00085 0.00069 -0.00016 -0.87365 D38 -3.01579 -0.00005 -0.00057 -0.00005 -0.00062 -3.01641 D39 -0.00193 0.00005 0.00057 0.00039 0.00096 -0.00096 D40 -3.09067 -0.00127 0.00026 0.00155 0.00181 -3.08886 D41 3.08814 0.00132 0.00041 -0.00093 -0.00053 3.08762 D42 -0.00060 0.00000 0.00010 0.00022 0.00032 -0.00028 D43 -2.99232 -0.00059 -0.00010 0.00016 0.00005 -2.99227 D44 0.89175 -0.00339 -0.00075 -0.00011 -0.00085 0.89090 D45 0.09890 0.00067 0.00018 -0.00098 -0.00080 0.09810 D46 -2.30023 -0.00214 -0.00046 -0.00124 -0.00170 -2.30192 D47 -0.85014 0.00274 0.00032 -0.00037 -0.00006 -0.85019 D48 1.25473 0.00240 0.00109 -0.00037 0.00072 1.25545 D49 -2.99333 0.00291 0.00098 -0.00081 0.00017 -2.99316 D50 3.01877 0.00001 -0.00016 -0.00076 -0.00092 3.01785 D51 -1.15955 -0.00033 0.00061 -0.00076 -0.00014 -1.15969 D52 0.87558 0.00018 0.00050 -0.00120 -0.00070 0.87488 D53 -0.70220 0.00419 0.00027 0.00017 0.00045 -0.70176 D54 -2.75637 0.00296 -0.00007 0.00029 0.00021 -2.75616 D55 1.44913 0.00277 0.00024 0.00067 0.00091 1.45004 D56 -0.00174 0.00003 0.00018 0.00049 0.00067 -0.00106 D57 -2.09481 -0.00256 -0.00073 0.00039 -0.00033 -2.09514 D58 2.14267 -0.00535 -0.00006 0.00075 0.00069 2.14336 D59 2.09148 0.00261 0.00107 0.00056 0.00162 2.09310 D60 -0.00160 0.00002 0.00016 0.00046 0.00062 -0.00098 D61 -2.04731 -0.00277 0.00082 0.00082 0.00164 -2.04567 D62 -2.14432 0.00534 0.00024 -0.00034 -0.00011 -2.14443 D63 2.04579 0.00275 -0.00067 -0.00044 -0.00112 2.04468 D64 0.00008 -0.00004 -0.00001 -0.00008 -0.00009 -0.00001 D65 0.69757 -0.00417 -0.00041 0.00077 0.00036 0.69793 D66 -1.45509 -0.00271 -0.00007 0.00064 0.00058 -1.45451 D67 2.75148 -0.00295 0.00009 0.00072 0.00081 2.75229 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.007176 0.001800 NO RMS Displacement 0.001176 0.001200 YES Predicted change in Energy=-1.828299D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520209 -1.017578 2.550952 2 6 0 0.135240 -0.643823 2.149970 3 6 0 0.112727 0.831313 2.112604 4 6 0 1.484667 1.267326 2.494650 5 1 0 -0.688641 -1.194677 2.623669 6 1 0 -0.728691 1.379537 2.557844 7 8 0 2.292855 0.142496 2.738538 8 8 0 2.099912 -2.075807 2.737995 9 8 0 2.030697 2.351060 2.629704 10 6 0 -0.067099 -1.266105 0.260043 11 6 0 -1.257853 -0.668262 -0.323079 12 6 0 -1.276499 0.688753 -0.358621 13 6 0 -0.103453 1.348471 0.192755 14 1 0 -0.078442 -2.355687 0.436861 15 1 0 -2.085617 -1.306269 -0.654543 16 1 0 -2.121061 1.285668 -0.722631 17 1 0 -0.145077 2.445034 0.312969 18 6 0 1.199123 -0.718988 -0.345481 19 1 0 1.297909 -1.121281 -1.389627 20 1 0 2.093872 -1.081988 0.225818 21 6 0 1.178231 0.806081 -0.383914 22 1 0 1.267721 1.157876 -1.447020 23 1 0 2.062491 1.221226 0.167896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489503 0.000000 3 C 2.364646 1.475781 0.000000 4 C 2.285873 2.364793 1.489392 0.000000 5 H 2.217131 1.098458 2.237859 3.286544 0.000000 6 H 3.286907 2.237571 1.098532 2.217101 2.575367 7 O 1.406393 2.370656 2.370489 1.406374 3.269640 8 O 1.221020 2.501258 3.576502 3.407973 2.926686 9 O 3.408008 3.576622 2.501127 1.221011 4.468455 10 C 2.798138 2.000001 2.804190 3.717488 2.445025 11 C 4.012443 2.838534 3.171713 4.382637 3.047037 12 C 4.381639 3.172034 2.838525 4.012473 3.575883 13 C 3.714237 2.803017 2.000001 2.797754 3.566426 14 H 2.969109 2.431231 3.605777 4.450172 2.549984 15 H 4.833273 3.638177 4.130263 5.411815 3.565202 16 H 5.411112 4.131061 3.637967 4.832443 4.404732 17 H 4.446507 3.604746 2.430894 2.966951 4.345376 18 C 2.929433 2.713812 3.102558 3.477545 3.550463 19 H 3.948207 3.756131 4.181256 4.563763 4.478651 20 H 2.395723 2.780395 3.338505 3.322349 3.674884 21 C 3.472192 3.100100 2.714505 2.931344 4.066178 22 H 4.558522 4.179350 3.756538 3.949152 5.092383 23 H 3.314403 3.334865 2.781277 2.397872 4.408643 6 7 8 9 10 6 H 0.000000 7 O 3.269963 0.000000 8 O 4.469100 2.226679 0.000000 9 O 2.926301 2.226730 4.428732 0.000000 10 C 3.566093 3.700875 3.389956 4.806238 0.000000 11 C 3.573963 4.757977 4.756673 5.352550 1.454422 12 C 3.046809 4.757213 5.350886 4.757194 2.380518 13 C 2.446535 3.698334 4.801952 3.390943 2.615695 14 H 4.344341 4.142667 3.181003 5.604507 1.103894 15 H 4.401617 5.725638 5.442440 6.411425 2.216415 16 H 3.564972 5.724437 6.410309 5.441535 3.419935 17 H 2.552519 4.138668 5.599887 3.179636 3.712336 18 C 4.068116 3.383722 3.487149 4.355276 1.506424 19 H 5.093499 4.430440 4.311797 5.361823 2.146074 20 H 4.411838 2.802270 2.701619 4.191477 2.169071 21 C 3.552343 3.381188 4.347538 3.492212 2.501896 22 H 4.480371 4.427277 5.353839 4.315726 3.251382 23 H 3.677990 2.797306 4.180578 2.708880 3.275738 11 12 13 14 15 11 C 0.000000 12 C 1.357608 0.000000 13 C 2.380323 1.454401 0.000000 14 H 2.194521 3.367009 3.712278 0.000000 15 H 1.096410 2.173098 3.419728 2.514198 0.000000 16 H 2.173157 1.096401 2.216443 4.333149 2.593073 17 H 3.366815 2.194464 1.103917 4.802782 4.332903 18 C 2.457602 2.847913 2.502157 2.218788 3.351110 19 H 2.806185 3.311612 3.250758 2.598877 3.467394 20 H 3.421479 3.851817 3.276655 2.527014 4.277087 21 C 2.848139 2.457663 1.506469 3.499954 3.897175 22 H 3.313087 2.806732 2.145998 4.207884 4.236143 23 H 3.851741 3.421930 2.169821 4.177349 4.926606 16 17 18 19 20 16 H 0.000000 17 H 2.514182 0.000000 18 C 3.896730 3.500209 0.000000 19 H 4.234105 4.207095 1.123316 0.000000 20 H 4.926562 4.178561 1.121931 1.801323 0.000000 21 C 3.351128 2.218774 1.525696 2.177271 2.185172 22 H 3.467696 2.598141 2.177317 2.280079 2.915116 23 H 4.277768 2.528262 2.184809 2.915099 2.304156 21 22 23 21 C 0.000000 22 H 1.123371 0.000000 23 H 1.121942 1.801007 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 1.468504 1.143863 -0.221976 2 6 0 0.292741 0.736669 -1.040750 3 6 0 0.294655 -0.739110 -1.039315 4 6 0 1.472265 -1.142007 -0.221271 5 1 0 0.120459 1.285575 -1.976502 6 1 0 0.122839 -1.289790 -1.974197 7 8 0 2.138324 0.002162 0.253209 8 8 0 1.947941 2.216157 0.111515 9 8 0 1.955613 -2.212569 0.112106 10 6 0 -1.315898 1.306667 0.002028 11 6 0 -2.502667 0.674077 -0.551821 12 6 0 -2.500502 -0.683524 -0.548164 13 6 0 -1.311075 -1.309016 0.007987 14 1 0 -1.219636 2.400090 -0.115207 15 1 0 -3.302706 1.289331 -0.980209 16 1 0 -3.298617 -1.303729 -0.972964 17 1 0 -1.210972 -2.402671 -0.103957 18 6 0 -0.965536 0.765551 1.363554 19 1 0 -1.722705 1.142475 2.102785 20 1 0 0.031807 1.158124 1.695101 21 6 0 -0.961893 -0.760137 1.366756 22 1 0 -1.716573 -1.137589 2.108342 23 1 0 0.037509 -1.146019 1.699991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2758941 0.8450342 0.6446435 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1465555082 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) = -0.620968060969E-01 A.U. after 11 cycles Convg = 0.3254D-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 -0.000101834 -0.000009855 -0.000010132 2 6 -0.013769728 -0.011708967 -0.052583086 3 6 -0.014134205 0.008466412 -0.053136866 4 6 -0.000061586 0.000004094 -0.000077306 5 1 -0.000016415 0.000022413 0.000022569 6 1 0.000020539 0.000001365 -0.000072947 7 8 0.000056009 -0.000012667 -0.000031539 8 8 0.000006164 -0.000018036 0.000030979 9 8 0.000017626 0.000016019 0.000015292 10 6 0.016307806 0.005166459 0.040810235 11 6 -0.002427528 0.006541266 0.011758238 12 6 -0.002264972 -0.006035250 0.012184577 13 6 0.016448748 -0.002451546 0.041034228 14 1 0.000021707 0.000023427 -0.000011086 15 1 -0.000029270 0.000030939 0.000012937 16 1 -0.000033454 -0.000033598 0.000023581 17 1 0.000027309 -0.000022513 -0.000025546 18 6 -0.000121480 0.000086461 0.000081947 19 1 0.000032222 -0.000008053 -0.000002250 20 1 0.000071993 0.000007930 -0.000076758 21 6 -0.000044353 -0.000090070 0.000036163 22 1 0.000005683 -0.000009442 0.000005515 23 1 -0.000010981 0.000033214 0.000011256 ------------------------------------------------------------------- Cartesian Forces: Max 0.053136866 RMS 0.012325425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043254158 RMS 0.006780057 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 8 9 10 11 12 13 14 15 16 17 DE= -2.24D-06 DEPred=-1.83D-06 R= 1.23D+00 SS= 1.41D+00 RLast= 1.10D-02 DXNew= 5.0454D+00 3.2950D-02 Trust test= 1.23D+00 RLast= 1.10D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00935 0.01307 0.01805 0.02055 0.02099 Eigenvalues --- 0.02197 0.02392 0.02684 0.02765 0.03190 Eigenvalues --- 0.03581 0.03909 0.04066 0.04367 0.04991 Eigenvalues --- 0.05154 0.05981 0.06707 0.07068 0.07778 Eigenvalues --- 0.08660 0.09936 0.10270 0.11178 0.11920 Eigenvalues --- 0.12288 0.13404 0.15592 0.15910 0.15976 Eigenvalues --- 0.17222 0.18207 0.19644 0.20661 0.21717 Eigenvalues --- 0.24670 0.24728 0.28651 0.28993 0.30827 Eigenvalues --- 0.31004 0.31584 0.31724 0.32338 0.33363 Eigenvalues --- 0.33468 0.33603 0.33609 0.33838 0.33999 Eigenvalues --- 0.37336 0.41810 0.43286 0.50442 0.51853 Eigenvalues --- 0.57809 0.78019 0.97016 1.079571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-2.08050055D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.16821 -0.09674 -0.14192 0.00253 0.06792 Iteration 1 RMS(Cart)= 0.00037238 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000300 Iteration 1 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81475 0.00626 -0.00008 -0.00005 -0.00014 2.81461 R2 2.65770 0.00008 0.00002 0.00002 0.00004 2.65773 R3 2.30739 0.00002 0.00003 -0.00002 0.00002 2.30741 R4 4.52726 0.00096 -0.00048 0.00080 0.00032 4.52758 R5 2.78882 0.00026 0.00013 0.00006 0.00019 2.78901 R6 2.07579 0.00642 -0.00004 0.00003 -0.00001 2.07577 R7 3.77945 -0.04325 0.00000 0.00000 0.00000 3.77945 R8 2.81454 0.00632 -0.00006 0.00001 -0.00006 2.81448 R9 2.07592 0.00641 -0.00004 -0.00001 -0.00005 2.07587 R10 3.77945 -0.04324 0.00000 0.00000 0.00000 3.77945 R11 2.65766 0.00010 0.00008 0.00003 0.00011 2.65777 R12 2.30738 0.00002 0.00001 -0.00001 0.00001 2.30738 R13 4.53132 0.00089 -0.00053 0.00045 -0.00008 4.53124 R14 4.62043 -0.01082 0.00043 0.00012 0.00056 4.62099 R15 4.62328 -0.01088 -0.00013 -0.00050 -0.00062 4.62266 R16 2.74846 -0.00014 -0.00019 0.00001 -0.00018 2.74828 R17 2.08606 -0.00003 0.00004 -0.00005 -0.00001 2.08604 R18 2.84673 -0.00598 -0.00021 -0.00002 -0.00023 2.84650 R19 2.56551 -0.00028 0.00007 -0.00008 -0.00002 2.56549 R20 2.07191 0.00000 0.00001 0.00001 0.00002 2.07193 R21 2.74842 -0.00013 -0.00021 0.00002 -0.00019 2.74823 R22 2.07190 0.00000 0.00002 0.00000 0.00002 2.07192 R23 2.08610 -0.00003 0.00004 -0.00007 -0.00003 2.08607 R24 2.84681 -0.00600 -0.00015 -0.00009 -0.00023 2.84658 R25 2.12276 0.00001 0.00010 -0.00003 0.00007 2.12283 R26 2.12014 -0.00550 0.00006 -0.00001 0.00006 2.12020 R27 2.88315 -0.00020 -0.00002 -0.00023 -0.00025 2.88290 R28 2.12286 -0.00001 0.00004 -0.00004 0.00000 2.12287 R29 2.12016 -0.00557 0.00003 -0.00005 -0.00002 2.12014 A1 1.91745 0.00110 -0.00007 0.00008 0.00001 1.91746 A2 2.34642 -0.00126 0.00007 -0.00001 0.00005 2.34647 A3 1.53891 0.00827 0.00016 -0.00001 0.00014 1.53906 A4 2.01931 0.00017 0.00000 -0.00006 -0.00006 2.01925 A5 1.59087 -0.00280 -0.00023 -0.00055 -0.00078 1.59010 A6 1.58248 -0.00294 0.00021 0.00041 0.00062 1.58310 A7 1.84608 -0.00079 0.00003 -0.00002 0.00002 1.84610 A8 2.04370 -0.00274 0.00034 0.00002 0.00036 2.04406 A9 2.09525 -0.00013 -0.00041 0.00003 -0.00038 2.09487 A10 1.84634 -0.00083 0.00002 -0.00004 -0.00002 1.84632 A11 2.09469 -0.00010 -0.00026 0.00021 -0.00005 2.09464 A12 2.04371 -0.00274 0.00013 0.00008 0.00021 2.04393 A13 1.91738 0.00110 -0.00009 0.00007 -0.00003 1.91735 A14 2.34638 -0.00124 0.00014 0.00000 0.00014 2.34653 A15 1.53823 0.00833 -0.00003 0.00003 0.00000 1.53823 A16 2.01941 0.00016 -0.00005 -0.00007 -0.00011 2.01930 A17 1.58521 -0.00279 0.00012 0.00010 0.00022 1.58544 A18 1.58743 -0.00301 0.00027 -0.00007 0.00020 1.58763 A19 1.89747 -0.00055 0.00011 -0.00009 0.00001 1.89748 A20 1.91113 -0.02422 0.00000 0.00000 0.00000 1.91112 A21 2.05051 -0.00016 -0.00005 0.00008 0.00003 2.05055 A22 1.95813 0.00272 0.00019 -0.00006 0.00013 1.95826 A23 2.01695 -0.00022 -0.00005 -0.00011 -0.00017 2.01679 A24 2.01819 -0.00016 -0.00001 -0.00004 -0.00005 2.01814 A25 2.09454 0.00010 0.00023 0.00010 0.00032 2.09486 A26 2.16925 0.00011 -0.00023 -0.00007 -0.00030 2.16895 A27 2.01795 -0.00013 0.00003 -0.00002 0.00001 2.01796 A28 2.16937 0.00010 -0.00027 -0.00009 -0.00036 2.16902 A29 2.09462 0.00009 0.00022 0.00010 0.00032 2.09494 A30 1.91113 -0.02439 0.00000 0.00000 0.00000 1.91113 A31 2.05043 -0.00016 -0.00005 0.00008 0.00003 2.05046 A32 1.95818 0.00270 0.00015 -0.00009 0.00005 1.95823 A33 2.01685 -0.00020 -0.00008 -0.00015 -0.00023 2.01662 A34 1.89387 0.00282 0.00021 -0.00006 0.00015 1.89402 A35 1.92640 -0.00611 0.00024 0.00014 0.00039 1.92678 A36 1.94084 0.00063 0.00002 0.00002 0.00004 1.94088 A37 1.86222 0.00193 -0.00064 0.00001 -0.00063 1.86159 A38 1.91322 -0.00210 0.00002 -0.00006 -0.00004 1.91318 A39 1.92534 0.00288 0.00012 -0.00005 0.00006 1.92541 A40 1.86977 -0.01169 -0.00020 -0.00019 -0.00038 1.86940 A41 1.94110 0.00067 0.00001 0.00000 0.00001 1.94111 A42 1.89366 0.00281 0.00018 -0.00004 0.00014 1.89380 A43 1.92736 -0.00619 0.00009 -0.00013 -0.00003 1.92733 A44 1.91323 -0.00211 0.00003 -0.00008 -0.00004 1.91319 A45 1.92484 0.00292 0.00005 0.00010 0.00015 1.92499 A46 1.86167 0.00195 -0.00038 0.00014 -0.00024 1.86142 A47 1.86966 -0.01172 -0.00004 -0.00013 -0.00016 1.86951 D1 -0.00536 0.00144 0.00009 -0.00034 -0.00025 -0.00561 D2 -2.39299 0.00509 0.00033 -0.00039 -0.00006 -2.39305 D3 3.14130 -0.00259 -0.00017 -0.00031 -0.00048 3.14082 D4 0.75367 0.00106 0.00007 -0.00036 -0.00029 0.75338 D5 -1.58599 0.00147 0.00027 0.00025 0.00052 -1.58547 D6 2.30956 0.00512 0.00052 0.00021 0.00072 2.31028 D7 0.01013 -0.00237 0.00000 0.00042 0.00042 0.01055 D8 -3.13547 0.00082 0.00021 0.00039 0.00060 -3.13487 D9 1.55428 0.00543 0.00009 0.00021 0.00029 1.55457 D10 0.09960 0.00283 -0.00016 -0.00031 -0.00048 0.09913 D11 -1.81743 0.00157 -0.00010 -0.00041 -0.00050 -1.81793 D12 2.44606 0.00154 -0.00010 -0.00034 -0.00044 2.44562 D13 -0.00119 -0.00001 -0.00014 0.00013 -0.00001 -0.00119 D14 -2.36149 0.00517 -0.00011 -0.00015 -0.00026 -2.36176 D15 2.35935 -0.00518 0.00001 0.00017 0.00019 2.35954 D16 -0.00096 0.00000 0.00004 -0.00011 -0.00007 -0.00102 D17 0.00738 -0.00142 0.00014 0.00012 0.00026 0.00764 D18 -3.13928 0.00260 0.00061 0.00017 0.00077 -3.13851 D19 1.58175 -0.00141 0.00026 0.00023 0.00050 1.58225 D20 2.39448 -0.00507 -0.00009 0.00046 0.00037 2.39486 D21 -0.75218 -0.00105 0.00038 0.00051 0.00089 -0.75129 D22 -2.31433 -0.00506 0.00003 0.00057 0.00061 -2.31372 D23 -0.01091 0.00236 -0.00009 -0.00033 -0.00042 -0.01134 D24 3.13470 -0.00082 -0.00046 -0.00037 -0.00083 3.13387 D25 -1.55229 -0.00550 -0.00010 -0.00040 -0.00050 -1.55279 D26 -0.09458 -0.00274 -0.00026 -0.00038 -0.00064 -0.09522 D27 1.82253 -0.00153 -0.00036 -0.00032 -0.00067 1.82186 D28 -2.44086 -0.00151 -0.00040 -0.00038 -0.00078 -2.44163 D29 2.99293 0.00060 0.00007 0.00007 0.00014 2.99307 D30 -0.09808 -0.00066 0.00042 0.00032 0.00074 -0.09734 D31 -0.89002 0.00336 0.00016 -0.00009 0.00006 -0.88996 D32 2.30215 0.00210 0.00050 0.00016 0.00067 2.30282 D33 -1.25417 -0.00237 -0.00043 0.00007 -0.00035 -1.25452 D34 2.99419 -0.00292 0.00009 0.00001 0.00010 2.99430 D35 0.85143 -0.00275 -0.00025 -0.00003 -0.00027 0.85116 D36 1.16117 0.00033 -0.00035 0.00001 -0.00034 1.16083 D37 -0.87365 -0.00022 0.00017 -0.00005 0.00011 -0.87353 D38 -3.01641 -0.00005 -0.00017 -0.00010 -0.00027 -3.01667 D39 -0.00096 0.00001 0.00007 0.00007 0.00014 -0.00082 D40 -3.08886 -0.00133 0.00046 0.00034 0.00080 -3.08806 D41 3.08762 0.00133 -0.00028 -0.00019 -0.00047 3.08715 D42 -0.00028 -0.00001 0.00011 0.00008 0.00019 -0.00009 D43 -2.99227 -0.00062 -0.00024 -0.00018 -0.00042 -2.99268 D44 0.89090 -0.00338 -0.00023 0.00008 -0.00014 0.89075 D45 0.09810 0.00065 -0.00063 -0.00044 -0.00107 0.09703 D46 -2.30192 -0.00211 -0.00062 -0.00017 -0.00079 -2.30271 D47 -0.85019 0.00275 0.00011 -0.00023 -0.00013 -0.85032 D48 1.25545 0.00238 0.00027 -0.00035 -0.00008 1.25536 D49 -2.99316 0.00290 -0.00004 -0.00027 -0.00031 -2.99348 D50 3.01785 0.00005 0.00010 -0.00008 0.00002 3.01788 D51 -1.15969 -0.00032 0.00027 -0.00020 0.00007 -1.15962 D52 0.87488 0.00021 -0.00004 -0.00012 -0.00016 0.87473 D53 -0.70176 0.00419 -0.00004 0.00030 0.00026 -0.70150 D54 -2.75616 0.00298 -0.00005 0.00029 0.00024 -2.75593 D55 1.45004 0.00278 0.00024 0.00038 0.00062 1.45066 D56 -0.00106 0.00002 0.00012 0.00019 0.00031 -0.00076 D57 -2.09514 -0.00253 -0.00013 0.00028 0.00015 -2.09499 D58 2.14336 -0.00537 0.00028 0.00010 0.00038 2.14374 D59 2.09310 0.00256 0.00041 0.00009 0.00050 2.09359 D60 -0.00098 0.00001 0.00016 0.00018 0.00034 -0.00064 D61 -2.04567 -0.00282 0.00057 0.00000 0.00057 -2.04510 D62 -2.14443 0.00536 -0.00029 0.00004 -0.00026 -2.14469 D63 2.04468 0.00281 -0.00054 0.00013 -0.00041 2.04427 D64 -0.00001 -0.00003 -0.00013 -0.00006 -0.00018 -0.00019 D65 0.69793 -0.00411 0.00035 0.00024 0.00059 0.69852 D66 -1.45451 -0.00272 0.00023 0.00026 0.00049 -1.45402 D67 2.75229 -0.00294 0.00039 0.00021 0.00060 2.75289 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001190 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-3.846321D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4895 -DE/DX = 0.0063 ! ! R2 R(1,7) 1.4064 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.221 -DE/DX = 0.0 ! ! R4 R(1,20) 2.3957 -DE/DX = 0.001 ! ! R5 R(2,3) 1.4758 -DE/DX = 0.0003 ! ! R6 R(2,5) 1.0985 -DE/DX = 0.0064 ! ! R7 R(2,10) 2.0 -DE/DX = -0.0433 ! ! R8 R(3,4) 1.4894 -DE/DX = 0.0063 ! ! R9 R(3,6) 1.0985 -DE/DX = 0.0064 ! ! R10 R(3,13) 2.0 -DE/DX = -0.0432 ! ! R11 R(4,7) 1.4064 -DE/DX = 0.0001 ! ! R12 R(4,9) 1.221 -DE/DX = 0.0 ! ! R13 R(4,23) 2.3979 -DE/DX = 0.0009 ! ! R14 R(5,10) 2.445 -DE/DX = -0.0108 ! ! R15 R(6,13) 2.4465 -DE/DX = -0.0109 ! ! R16 R(10,11) 1.4544 -DE/DX = -0.0001 ! ! R17 R(10,14) 1.1039 -DE/DX = 0.0 ! ! R18 R(10,18) 1.5064 -DE/DX = -0.006 ! ! R19 R(11,12) 1.3576 -DE/DX = -0.0003 ! ! R20 R(11,15) 1.0964 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4544 -DE/DX = -0.0001 ! ! R22 R(12,16) 1.0964 -DE/DX = 0.0 ! ! R23 R(13,17) 1.1039 -DE/DX = 0.0 ! ! R24 R(13,21) 1.5065 -DE/DX = -0.006 ! ! R25 R(18,19) 1.1233 -DE/DX = 0.0 ! ! R26 R(18,20) 1.1219 -DE/DX = -0.0055 ! ! R27 R(18,21) 1.5257 -DE/DX = -0.0002 ! ! R28 R(21,22) 1.1234 -DE/DX = 0.0 ! ! R29 R(21,23) 1.1219 -DE/DX = -0.0056 ! ! A1 A(2,1,7) 109.8619 -DE/DX = 0.0011 ! ! A2 A(2,1,8) 134.4398 -DE/DX = -0.0013 ! ! A3 A(2,1,20) 88.1732 -DE/DX = 0.0083 ! ! A4 A(7,1,8) 115.6977 -DE/DX = 0.0002 ! ! A5 A(7,1,20) 91.1504 -DE/DX = -0.0028 ! ! A6 A(8,1,20) 90.6696 -DE/DX = -0.0029 ! ! A7 A(1,2,3) 105.7724 -DE/DX = -0.0008 ! ! A8 A(1,2,5) 117.0952 -DE/DX = -0.0027 ! ! A9 A(3,2,5) 120.0488 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 105.7875 -DE/DX = -0.0008 ! ! A11 A(2,3,6) 120.017 -DE/DX = -0.0001 ! ! A12 A(4,3,6) 117.0961 -DE/DX = -0.0027 ! ! A13 A(3,4,7) 109.8578 -DE/DX = 0.0011 ! ! A14 A(3,4,9) 134.4378 -DE/DX = -0.0012 ! ! A15 A(3,4,23) 88.1341 -DE/DX = 0.0083 ! ! A16 A(7,4,9) 115.7039 -DE/DX = 0.0002 ! ! A17 A(7,4,23) 90.8261 -DE/DX = -0.0028 ! ! A18 A(9,4,23) 90.9528 -DE/DX = -0.003 ! ! A19 A(1,7,4) 108.7168 -DE/DX = -0.0006 ! ! A20 A(2,10,11) 109.4994 -DE/DX = -0.0242 ! ! A21 A(11,10,14) 117.4858 -DE/DX = -0.0002 ! ! A22 A(11,10,18) 112.1925 -DE/DX = 0.0027 ! ! A23 A(14,10,18) 115.563 -DE/DX = -0.0002 ! ! A24 A(10,11,12) 115.6335 -DE/DX = -0.0002 ! ! A25 A(10,11,15) 120.0083 -DE/DX = 0.0001 ! ! A26 A(12,11,15) 124.2889 -DE/DX = 0.0001 ! ! A27 A(11,12,13) 115.62 -DE/DX = -0.0001 ! ! A28 A(11,12,16) 124.2958 -DE/DX = 0.0001 ! ! A29 A(13,12,16) 120.0131 -DE/DX = 0.0001 ! ! A30 A(3,13,12) 109.4998 -DE/DX = -0.0244 ! ! A31 A(12,13,17) 117.4809 -DE/DX = -0.0002 ! ! A32 A(12,13,21) 112.1954 -DE/DX = 0.0027 ! ! A33 A(17,13,21) 115.5569 -DE/DX = -0.0002 ! ! A34 A(10,18,19) 108.5107 -DE/DX = 0.0028 ! ! A35 A(10,18,20) 110.3743 -DE/DX = -0.0061 ! ! A36 A(10,18,21) 111.2019 -DE/DX = 0.0006 ! ! A37 A(19,18,20) 106.6972 -DE/DX = 0.0019 ! ! A38 A(19,18,21) 109.6195 -DE/DX = -0.0021 ! ! A39 A(20,18,21) 110.314 -DE/DX = 0.0029 ! ! A40 A(1,20,18) 107.1301 -DE/DX = -0.0117 ! ! A41 A(13,21,18) 111.2169 -DE/DX = 0.0007 ! ! A42 A(13,21,22) 108.4988 -DE/DX = 0.0028 ! ! A43 A(13,21,23) 110.4294 -DE/DX = -0.0062 ! ! A44 A(18,21,22) 109.6199 -DE/DX = -0.0021 ! ! A45 A(18,21,23) 110.285 -DE/DX = 0.0029 ! ! A46 A(22,21,23) 106.6657 -DE/DX = 0.002 ! ! A47 A(4,23,21) 107.1238 -DE/DX = -0.0117 ! ! D1 D(7,1,2,3) -0.3072 -DE/DX = 0.0014 ! ! D2 D(7,1,2,5) -137.1083 -DE/DX = 0.0051 ! ! D3 D(8,1,2,3) 179.983 -DE/DX = -0.0026 ! ! D4 D(8,1,2,5) 43.1819 -DE/DX = 0.0011 ! ! D5 D(20,1,2,3) -90.8708 -DE/DX = 0.0015 ! ! D6 D(20,1,2,5) 132.3281 -DE/DX = 0.0051 ! ! D7 D(2,1,7,4) 0.5805 -DE/DX = -0.0024 ! ! D8 D(8,1,7,4) -179.6495 -DE/DX = 0.0008 ! ! D9 D(20,1,7,4) 89.0535 -DE/DX = 0.0054 ! ! D10 D(2,1,20,18) 5.7068 -DE/DX = 0.0028 ! ! D11 D(7,1,20,18) -104.1308 -DE/DX = 0.0016 ! ! D12 D(8,1,20,18) 140.1491 -DE/DX = 0.0015 ! ! D13 D(1,2,3,4) -0.0679 -DE/DX = 0.0 ! ! D14 D(1,2,3,6) -135.3037 -DE/DX = 0.0052 ! ! D15 D(5,2,3,4) 135.1809 -DE/DX = -0.0052 ! ! D16 D(5,2,3,6) -0.0548 -DE/DX = 0.0 ! ! D17 D(2,3,4,7) 0.423 -DE/DX = -0.0014 ! ! D18 D(2,3,4,9) -179.8676 -DE/DX = 0.0026 ! ! D19 D(2,3,4,23) 90.6276 -DE/DX = -0.0014 ! ! D20 D(6,3,4,7) 137.1938 -DE/DX = -0.0051 ! ! D21 D(6,3,4,9) -43.0968 -DE/DX = -0.0011 ! ! D22 D(6,3,4,23) -132.6015 -DE/DX = -0.0051 ! ! D23 D(3,4,7,1) -0.6254 -DE/DX = 0.0024 ! ! D24 D(9,4,7,1) 179.6049 -DE/DX = -0.0008 ! ! D25 D(23,4,7,1) -88.9398 -DE/DX = -0.0055 ! ! D26 D(3,4,23,21) -5.4189 -DE/DX = -0.0027 ! ! D27 D(7,4,23,21) 104.4234 -DE/DX = -0.0015 ! ! D28 D(9,4,23,21) -139.8508 -DE/DX = -0.0015 ! ! D29 D(14,10,11,12) 171.4823 -DE/DX = 0.0006 ! ! D30 D(14,10,11,15) -5.6197 -DE/DX = -0.0007 ! ! D31 D(18,10,11,12) -50.9942 -DE/DX = 0.0034 ! ! D32 D(18,10,11,15) 131.9037 -DE/DX = 0.0021 ! ! D33 D(11,10,18,19) -71.8586 -DE/DX = -0.0024 ! ! D34 D(11,10,18,20) 171.5547 -DE/DX = -0.0029 ! ! D35 D(11,10,18,21) 48.7835 -DE/DX = -0.0027 ! ! D36 D(14,10,18,19) 66.5304 -DE/DX = 0.0003 ! ! D37 D(14,10,18,20) -50.0563 -DE/DX = -0.0002 ! ! D38 D(14,10,18,21) -172.8275 -DE/DX = -0.0001 ! ! D39 D(10,11,12,13) -0.0551 -DE/DX = 0.0 ! ! D40 D(10,11,12,16) -176.9784 -DE/DX = -0.0013 ! ! D41 D(15,11,12,13) 176.9074 -DE/DX = 0.0013 ! ! D42 D(15,11,12,16) -0.0159 -DE/DX = 0.0 ! ! D43 D(11,12,13,17) -171.4442 -DE/DX = -0.0006 ! ! D44 D(11,12,13,21) 51.0447 -DE/DX = -0.0034 ! ! D45 D(16,12,13,17) 5.6206 -DE/DX = 0.0006 ! ! D46 D(16,12,13,21) -131.8905 -DE/DX = -0.0021 ! ! D47 D(12,13,21,18) -48.7124 -DE/DX = 0.0027 ! ! D48 D(12,13,21,22) 71.9318 -DE/DX = 0.0024 ! ! D49 D(12,13,21,23) -171.4956 -DE/DX = 0.0029 ! ! D50 D(17,13,21,18) 172.9103 -DE/DX = 0.0001 ! ! D51 D(17,13,21,22) -66.4455 -DE/DX = -0.0003 ! ! D52 D(17,13,21,23) 50.1271 -DE/DX = 0.0002 ! ! D53 D(10,18,20,1) -40.2077 -DE/DX = 0.0042 ! ! D54 D(19,18,20,1) -157.9166 -DE/DX = 0.003 ! ! D55 D(21,18,20,1) 83.0811 -DE/DX = 0.0028 ! ! D56 D(10,18,21,13) -0.061 -DE/DX = 0.0 ! ! D57 D(10,18,21,22) -120.0426 -DE/DX = -0.0025 ! ! D58 D(10,18,21,23) 122.8053 -DE/DX = -0.0054 ! ! D59 D(19,18,21,13) 119.9257 -DE/DX = 0.0026 ! ! D60 D(19,18,21,22) -0.056 -DE/DX = 0.0 ! ! D61 D(19,18,21,23) -117.208 -DE/DX = -0.0028 ! ! D62 D(20,18,21,13) -122.8669 -DE/DX = 0.0054 ! ! D63 D(20,18,21,22) 117.1514 -DE/DX = 0.0028 ! ! D64 D(20,18,21,23) -0.0006 -DE/DX = 0.0 ! ! D65 D(13,21,23,4) 39.9885 -DE/DX = -0.0041 ! ! D66 D(18,21,23,4) -83.3373 -DE/DX = -0.0027 ! ! D67 D(22,21,23,4) 157.6944 -DE/DX = -0.0029 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520209 -1.017578 2.550952 2 6 0 0.135240 -0.643823 2.149970 3 6 0 0.112727 0.831313 2.112604 4 6 0 1.484667 1.267326 2.494650 5 1 0 -0.688641 -1.194677 2.623669 6 1 0 -0.728691 1.379537 2.557844 7 8 0 2.292855 0.142496 2.738538 8 8 0 2.099912 -2.075807 2.737995 9 8 0 2.030697 2.351060 2.629704 10 6 0 -0.067099 -1.266105 0.260043 11 6 0 -1.257853 -0.668262 -0.323079 12 6 0 -1.276499 0.688753 -0.358621 13 6 0 -0.103453 1.348471 0.192755 14 1 0 -0.078442 -2.355687 0.436861 15 1 0 -2.085617 -1.306269 -0.654543 16 1 0 -2.121061 1.285668 -0.722631 17 1 0 -0.145077 2.445034 0.312969 18 6 0 1.199123 -0.718988 -0.345481 19 1 0 1.297909 -1.121281 -1.389627 20 1 0 2.093872 -1.081988 0.225818 21 6 0 1.178231 0.806081 -0.383914 22 1 0 1.267721 1.157876 -1.447020 23 1 0 2.062491 1.221226 0.167896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489503 0.000000 3 C 2.364646 1.475781 0.000000 4 C 2.285873 2.364793 1.489392 0.000000 5 H 2.217131 1.098458 2.237859 3.286544 0.000000 6 H 3.286907 2.237571 1.098532 2.217101 2.575367 7 O 1.406393 2.370656 2.370489 1.406374 3.269640 8 O 1.221020 2.501258 3.576502 3.407973 2.926686 9 O 3.408008 3.576622 2.501127 1.221011 4.468455 10 C 2.798138 2.000001 2.804190 3.717488 2.445025 11 C 4.012443 2.838534 3.171713 4.382637 3.047037 12 C 4.381639 3.172034 2.838525 4.012473 3.575883 13 C 3.714237 2.803017 2.000001 2.797754 3.566426 14 H 2.969109 2.431231 3.605777 4.450172 2.549984 15 H 4.833273 3.638177 4.130263 5.411815 3.565202 16 H 5.411112 4.131061 3.637967 4.832443 4.404732 17 H 4.446507 3.604746 2.430894 2.966951 4.345376 18 C 2.929433 2.713812 3.102558 3.477545 3.550463 19 H 3.948207 3.756131 4.181256 4.563763 4.478651 20 H 2.395723 2.780395 3.338505 3.322349 3.674884 21 C 3.472192 3.100100 2.714505 2.931344 4.066178 22 H 4.558522 4.179350 3.756538 3.949152 5.092383 23 H 3.314403 3.334865 2.781277 2.397872 4.408643 6 7 8 9 10 6 H 0.000000 7 O 3.269963 0.000000 8 O 4.469100 2.226679 0.000000 9 O 2.926301 2.226730 4.428732 0.000000 10 C 3.566093 3.700875 3.389956 4.806238 0.000000 11 C 3.573963 4.757977 4.756673 5.352550 1.454422 12 C 3.046809 4.757213 5.350886 4.757194 2.380518 13 C 2.446535 3.698334 4.801952 3.390943 2.615695 14 H 4.344341 4.142667 3.181003 5.604507 1.103894 15 H 4.401617 5.725638 5.442440 6.411425 2.216415 16 H 3.564972 5.724437 6.410309 5.441535 3.419935 17 H 2.552519 4.138668 5.599887 3.179636 3.712336 18 C 4.068116 3.383722 3.487149 4.355276 1.506424 19 H 5.093499 4.430440 4.311797 5.361823 2.146074 20 H 4.411838 2.802270 2.701619 4.191477 2.169071 21 C 3.552343 3.381188 4.347538 3.492212 2.501896 22 H 4.480371 4.427277 5.353839 4.315726 3.251382 23 H 3.677990 2.797306 4.180578 2.708880 3.275738 11 12 13 14 15 11 C 0.000000 12 C 1.357608 0.000000 13 C 2.380323 1.454401 0.000000 14 H 2.194521 3.367009 3.712278 0.000000 15 H 1.096410 2.173098 3.419728 2.514198 0.000000 16 H 2.173157 1.096401 2.216443 4.333149 2.593073 17 H 3.366815 2.194464 1.103917 4.802782 4.332903 18 C 2.457602 2.847913 2.502157 2.218788 3.351110 19 H 2.806185 3.311612 3.250758 2.598877 3.467394 20 H 3.421479 3.851817 3.276655 2.527014 4.277087 21 C 2.848139 2.457663 1.506469 3.499954 3.897175 22 H 3.313087 2.806732 2.145998 4.207884 4.236143 23 H 3.851741 3.421930 2.169821 4.177349 4.926606 16 17 18 19 20 16 H 0.000000 17 H 2.514182 0.000000 18 C 3.896730 3.500209 0.000000 19 H 4.234105 4.207095 1.123316 0.000000 20 H 4.926562 4.178561 1.121931 1.801323 0.000000 21 C 3.351128 2.218774 1.525696 2.177271 2.185172 22 H 3.467696 2.598141 2.177317 2.280079 2.915116 23 H 4.277768 2.528262 2.184809 2.915099 2.304156 21 22 23 21 C 0.000000 22 H 1.123371 0.000000 23 H 1.121942 1.801007 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 1.468504 1.143863 -0.221976 2 6 0 0.292741 0.736669 -1.040750 3 6 0 0.294655 -0.739110 -1.039315 4 6 0 1.472265 -1.142007 -0.221271 5 1 0 0.120459 1.285575 -1.976502 6 1 0 0.122839 -1.289790 -1.974197 7 8 0 2.138324 0.002162 0.253209 8 8 0 1.947941 2.216157 0.111515 9 8 0 1.955613 -2.212569 0.112106 10 6 0 -1.315898 1.306667 0.002028 11 6 0 -2.502667 0.674077 -0.551821 12 6 0 -2.500502 -0.683524 -0.548164 13 6 0 -1.311075 -1.309016 0.007987 14 1 0 -1.219636 2.400090 -0.115207 15 1 0 -3.302706 1.289331 -0.980209 16 1 0 -3.298617 -1.303729 -0.972964 17 1 0 -1.210972 -2.402671 -0.103957 18 6 0 -0.965536 0.765551 1.363554 19 1 0 -1.722705 1.142475 2.102785 20 1 0 0.031807 1.158124 1.695101 21 6 0 -0.961893 -0.760137 1.366756 22 1 0 -1.716573 -1.137589 2.108342 23 1 0 0.037509 -1.146019 1.699991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2758941 0.8450342 0.6446435 ********************************************************************** 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 -- -1.55211 -1.45717 -1.44338 -1.36630 -1.22271 Alpha occ. eigenvalues -- -1.18379 -1.16549 -0.97494 -0.88092 -0.86819 Alpha occ. eigenvalues -- -0.83765 -0.79776 -0.67526 -0.66392 -0.66357 Alpha occ. eigenvalues -- -0.65498 -0.62906 -0.58813 -0.58192 -0.55754 Alpha occ. eigenvalues -- -0.55737 -0.54272 -0.54001 -0.52413 -0.51809 Alpha occ. eigenvalues -- -0.48505 -0.47191 -0.45402 -0.44965 -0.44068 Alpha occ. eigenvalues -- -0.42966 -0.42412 -0.37947 -0.36903 Alpha virt. eigenvalues -- -0.02263 -0.00210 0.02431 0.05808 0.06757 Alpha virt. eigenvalues -- 0.06865 0.09860 0.10905 0.11714 0.12024 Alpha virt. eigenvalues -- 0.12100 0.12547 0.12732 0.12934 0.14155 Alpha virt. eigenvalues -- 0.14691 0.14839 0.15159 0.15425 0.15556 Alpha virt. eigenvalues -- 0.15907 0.16212 0.16670 0.17646 0.18864 Alpha virt. eigenvalues -- 0.19596 0.22747 0.23146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.683900 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.198926 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.198885 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.683890 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845671 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845658 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 6.262394 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265096 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265039 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.043378 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.147773 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.147772 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 4.043297 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.873189 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853704 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853675 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.873202 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.162499 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 0.901733 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.893022 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.162501 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.901731 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.893066 Mulliken atomic charges: 1 1 C 0.316100 2 C -0.198926 3 C -0.198885 4 C 0.316110 5 H 0.154329 6 H 0.154342 7 O -0.262394 8 O -0.265096 9 O -0.265039 10 C -0.043378 11 C -0.147773 12 C -0.147772 13 C -0.043297 14 H 0.126811 15 H 0.146296 16 H 0.146325 17 H 0.126798 18 C -0.162499 19 H 0.098267 20 H 0.106978 21 C -0.162501 22 H 0.098269 23 H 0.106934 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.316100 2 C -0.044597 3 C -0.044544 4 C 0.316110 7 O -0.262394 8 O -0.265096 9 O -0.265039 10 C 0.083433 11 C -0.001477 12 C -0.001447 13 C 0.083501 18 C 0.042747 21 C 0.042702 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7367 Y= -0.0068 Z= -1.7969 Tot= 6.0115 N-N= 4.691465555082D+02 E-N=-8.406217197267D+02 KE=-4.709421272261D+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,1.5202092163,-1.0175777694,2.5509520012|C,0.1352396903,-0.6438231089 ,2.1499703352|C,0.1127267706,0.8313125373,2.1126037644|C,1.4846671369, 1.2673256567,2.494650055|H,-0.688641153,-1.1946772404,2.6236689572|H,- 0.7286906279,1.3795372728,2.5578439182|O,2.2928545299,0.1424963694,2.7 385378481|O,2.0999122987,-2.0758071443,2.7379947918|O,2.0306969512,2.3 510598908,2.6297036205|C,-0.0670986828,-1.2661050409,0.2600426668|C,-1 .2578529243,-0.6682623018,-0.3230785371|C,-1.2764993568,0.6887527178,- 0.3586211399|C,-0.1034530754,1.3484713914,0.1927552627|H,-0.0784422022 ,-2.3556873949,0.4368608036|H,-2.0856174965,-1.306269096,-0.6545426061 |H,-2.1210608047,1.2856678406,-0.7226312408|H,-0.1450767807,2.44503408 31,0.3129686576|C,1.19912292,-0.7189875389,-0.3454811387|H,1.297909358 7,-1.1212811348,-1.3896271909|H,2.0938724957,-1.0819879117,0.225817634 8|C,1.1782313129,0.8060811944,-0.3839136629|H,1.2677213592,1.157875572 ,-1.447019561|H,2.0624911539,1.2212259055,0.1678962203||Version=IA32W- G09RevB.01|State=1-A|HF=-0.0620968|RMSD=3.254e-009|RMSF=1.233e-002|Dip ole=-1.9763653,-0.0639602,-1.297533|PG=C01 [X(C10H10O3)]||@ BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 0 hours 2 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 14:21:41 2011.