Entering Link 1 = C:\G09W\l1.exe PID= 4204. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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: EM64W-G09RevC.01 23-Sep-2011 01-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\DielsAlder\INTERMEDIATE_FREEZE_SL2 010.chk ---------------------------------------- # opt=modredundant am1 geom=connectivity ---------------------------------------- 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; 1/14=-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; 1/14=-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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.12494 -1.34279 -0.0859 C -1.20764 -0.6949 -0.08553 C -1.20763 0.82674 -0.08608 C 0.12495 1.47461 -0.08574 C 1.27908 0.78976 -0.08568 C 1.27907 -0.65796 -0.08592 H 0.11204 -2.44382 -0.08608 H -1.77457 -1.06186 -0.98595 H -1.7737 1.19308 -0.9873 H 0.11207 2.57564 -0.08561 H 2.25494 1.29733 -0.08546 H 2.25492 -1.16554 -0.08614 H -1.77368 -1.06123 0.81572 H -1.77452 1.19369 0.81437 C -1.29824 -0.99582 -2.0617 C 0.13453 -0.56124 -2.03502 C 0.16033 0.78713 -2.01995 C -1.25476 1.27667 -2.03618 O -2.10946 0.15652 -2.0615 H 0.95154 -1.2835 -2.03041 H 1.00437 1.47732 -1.99954 O -1.7806 2.37359 -2.03225 O -1.86572 -2.07172 -2.0821 The following ModRedundant input section has been read: B 1 16 F B 4 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4817 estimate D2E/DX2 ! ! R2 R(1,6) 1.342 estimate D2E/DX2 ! ! R3 R(1,7) 1.1011 estimate D2E/DX2 ! ! R4 R(1,16) 2.1 Frozen ! ! R5 R(2,3) 1.5216 estimate D2E/DX2 ! ! R6 R(2,8) 1.1255 estimate D2E/DX2 ! ! R7 R(2,13) 1.1255 estimate D2E/DX2 ! ! R8 R(3,4) 1.4817 estimate D2E/DX2 ! ! R9 R(3,9) 1.1255 estimate D2E/DX2 ! ! R10 R(3,14) 1.1255 estimate D2E/DX2 ! ! R11 R(4,5) 1.342 estimate D2E/DX2 ! ! R12 R(4,10) 1.1011 estimate D2E/DX2 ! ! R13 R(4,17) 2.0531 Frozen ! ! R14 R(5,6) 1.4477 estimate D2E/DX2 ! ! R15 R(5,11) 1.1 estimate D2E/DX2 ! ! R16 R(6,12) 1.1 estimate D2E/DX2 ! ! R17 R(8,15) 1.1783 estimate D2E/DX2 ! ! R18 R(9,18) 1.1732 estimate D2E/DX2 ! ! R19 R(15,16) 1.4975 estimate D2E/DX2 ! ! R20 R(15,19) 1.4092 estimate D2E/DX2 ! ! R21 R(15,23) 1.2166 estimate D2E/DX2 ! ! R22 R(16,17) 1.3487 estimate D2E/DX2 ! ! R23 R(16,20) 1.0905 estimate D2E/DX2 ! ! R24 R(17,18) 1.4975 estimate D2E/DX2 ! ! R25 R(17,21) 1.0905 estimate D2E/DX2 ! ! R26 R(18,19) 1.4092 estimate D2E/DX2 ! ! R27 R(18,22) 1.2165 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.3875 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.2578 estimate D2E/DX2 ! ! A3 A(6,1,7) 121.3546 estimate D2E/DX2 ! ! A4 A(1,2,3) 115.9283 estimate D2E/DX2 ! ! A5 A(1,2,8) 108.0736 estimate D2E/DX2 ! ! A6 A(1,2,13) 108.0698 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.0105 estimate D2E/DX2 ! ! A8 A(3,2,13) 109.0118 estimate D2E/DX2 ! ! A9 A(8,2,13) 106.3286 estimate D2E/DX2 ! ! A10 A(2,3,4) 115.9283 estimate D2E/DX2 ! ! A11 A(2,3,9) 109.0121 estimate D2E/DX2 ! ! A12 A(2,3,14) 109.0099 estimate D2E/DX2 ! ! A13 A(4,3,9) 108.0703 estimate D2E/DX2 ! ! A14 A(4,3,14) 108.0731 estimate D2E/DX2 ! ! A15 A(9,3,14) 106.3289 estimate D2E/DX2 ! ! A16 A(3,4,5) 123.3875 estimate D2E/DX2 ! ! A17 A(3,4,10) 115.2577 estimate D2E/DX2 ! ! A18 A(5,4,10) 121.3548 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.6841 estimate D2E/DX2 ! ! A20 A(4,5,11) 121.8352 estimate D2E/DX2 ! ! A21 A(6,5,11) 117.4806 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.6842 estimate D2E/DX2 ! ! A23 A(1,6,12) 121.8352 estimate D2E/DX2 ! ! A24 A(5,6,12) 117.4806 estimate D2E/DX2 ! ! A25 A(2,8,15) 120.5611 estimate D2E/DX2 ! ! A26 A(3,9,18) 121.1027 estimate D2E/DX2 ! ! A27 A(8,15,16) 112.7538 estimate D2E/DX2 ! ! A28 A(8,15,19) 79.2221 estimate D2E/DX2 ! ! A29 A(8,15,23) 77.1252 estimate D2E/DX2 ! ! A30 A(16,15,19) 108.2683 estimate D2E/DX2 ! ! A31 A(16,15,23) 134.6893 estimate D2E/DX2 ! ! A32 A(19,15,23) 117.0424 estimate D2E/DX2 ! ! A33 A(15,16,17) 107.9775 estimate D2E/DX2 ! ! A34 A(15,16,20) 121.6488 estimate D2E/DX2 ! ! A35 A(17,16,20) 130.3737 estimate D2E/DX2 ! ! A36 A(16,17,18) 107.9768 estimate D2E/DX2 ! ! A37 A(16,17,21) 130.3743 estimate D2E/DX2 ! ! A38 A(18,17,21) 121.6489 estimate D2E/DX2 ! ! A39 A(9,18,17) 112.6444 estimate D2E/DX2 ! ! A40 A(9,18,19) 72.01 estimate D2E/DX2 ! ! A41 A(9,18,22) 82.5393 estimate D2E/DX2 ! ! A42 A(17,18,19) 108.2695 estimate D2E/DX2 ! ! A43 A(17,18,22) 134.6883 estimate D2E/DX2 ! ! A44 A(19,18,22) 117.0422 estimate D2E/DX2 ! ! A45 A(15,19,18) 107.5079 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0387 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 122.6992 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -122.6205 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -179.9661 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -57.3056 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 57.3747 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.005 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 179.9958 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.9999 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.0009 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.0512 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 122.1112 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -122.2157 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -122.2168 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -0.0544 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 115.6188 estimate D2E/DX2 ! ! D17 D(13,2,3,4) 122.1103 estimate D2E/DX2 ! ! D18 D(13,2,3,9) -115.7272 estimate D2E/DX2 ! ! D19 D(13,2,3,14) -0.0541 estimate D2E/DX2 ! ! D20 D(1,2,8,15) -52.6163 estimate D2E/DX2 ! ! D21 D(3,2,8,15) 74.1754 estimate D2E/DX2 ! ! D22 D(13,2,8,15) -168.4393 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 0.0357 estimate D2E/DX2 ! ! D24 D(2,3,4,10) -179.969 estimate D2E/DX2 ! ! D25 D(9,3,4,5) -122.6243 estimate D2E/DX2 ! ! D26 D(9,3,4,10) 57.371 estimate D2E/DX2 ! ! D27 D(14,3,4,5) 122.695 estimate D2E/DX2 ! ! D28 D(14,3,4,10) -57.3097 estimate D2E/DX2 ! ! D29 D(2,3,9,18) -83.1392 estimate D2E/DX2 ! ! D30 D(4,3,9,18) 43.6513 estimate D2E/DX2 ! ! D31 D(14,3,9,18) 159.4767 estimate D2E/DX2 ! ! D32 D(3,4,5,6) -0.0018 estimate D2E/DX2 ! ! D33 D(3,4,5,11) 179.9975 estimate D2E/DX2 ! ! D34 D(10,4,5,6) -179.9969 estimate D2E/DX2 ! ! D35 D(10,4,5,11) 0.0025 estimate D2E/DX2 ! ! D36 D(4,5,6,1) -0.0152 estimate D2E/DX2 ! ! D37 D(4,5,6,12) 179.984 estimate D2E/DX2 ! ! D38 D(11,5,6,1) 179.9853 estimate D2E/DX2 ! ! D39 D(11,5,6,12) -0.0155 estimate D2E/DX2 ! ! D40 D(2,8,15,16) 7.3967 estimate D2E/DX2 ! ! D41 D(2,8,15,19) -98.0408 estimate D2E/DX2 ! ! D42 D(2,8,15,23) 140.7437 estimate D2E/DX2 ! ! D43 D(3,9,18,17) 2.8839 estimate D2E/DX2 ! ! D44 D(3,9,18,19) 105.6907 estimate D2E/DX2 ! ! D45 D(3,9,18,22) -132.6665 estimate D2E/DX2 ! ! D46 D(8,15,16,17) -85.6971 estimate D2E/DX2 ! ! D47 D(8,15,16,20) 94.3053 estimate D2E/DX2 ! ! D48 D(19,15,16,17) -0.0039 estimate D2E/DX2 ! ! D49 D(19,15,16,20) 179.9985 estimate D2E/DX2 ! ! D50 D(23,15,16,17) -179.9992 estimate D2E/DX2 ! ! D51 D(23,15,16,20) 0.0031 estimate D2E/DX2 ! ! D52 D(8,15,19,18) 110.5972 estimate D2E/DX2 ! ! D53 D(16,15,19,18) 0.0013 estimate D2E/DX2 ! ! D54 D(23,15,19,18) 179.9976 estimate D2E/DX2 ! ! D55 D(15,16,17,18) 0.0047 estimate D2E/DX2 ! ! D56 D(15,16,17,21) -179.9978 estimate D2E/DX2 ! ! D57 D(20,16,17,18) -179.9979 estimate D2E/DX2 ! ! D58 D(20,16,17,21) -0.0004 estimate D2E/DX2 ! ! D59 D(16,17,18,9) 77.5985 estimate D2E/DX2 ! ! D60 D(16,17,18,19) -0.004 estimate D2E/DX2 ! ! D61 D(16,17,18,22) -179.9999 estimate D2E/DX2 ! ! D62 D(21,17,18,9) -102.3993 estimate D2E/DX2 ! ! D63 D(21,17,18,19) 179.9982 estimate D2E/DX2 ! ! D64 D(21,17,18,22) 0.0023 estimate D2E/DX2 ! ! D65 D(9,18,19,15) -108.6063 estimate D2E/DX2 ! ! D66 D(17,18,19,15) 0.0015 estimate D2E/DX2 ! ! D67 D(22,18,19,15) 179.9982 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 0.124936 -1.342792 -0.085900 2 6 0 -1.207642 -0.694902 -0.085526 3 6 0 -1.207632 0.826738 -0.086081 4 6 0 0.124955 1.474611 -0.085736 5 6 0 1.279080 0.789763 -0.085680 6 6 0 1.279070 -0.657959 -0.085922 7 1 0 0.112044 -2.443819 -0.086081 8 1 0 -1.774574 -1.061859 -0.985946 9 1 0 -1.773701 1.193077 -0.987301 10 1 0 0.112075 2.575638 -0.085605 11 1 0 2.254939 1.297335 -0.085461 12 1 0 2.254922 -1.165544 -0.086136 13 1 0 -1.773684 -1.061228 0.815718 14 1 0 -1.774524 1.193693 0.814367 15 6 0 -1.298243 -0.995819 -2.061704 16 6 0 0.134530 -0.561242 -2.035025 17 6 0 0.160335 0.787126 -2.019952 18 6 0 -1.254756 1.276668 -2.036184 19 8 0 -2.109461 0.156517 -2.061496 20 1 0 0.951545 -1.283495 -2.030410 21 1 0 1.004374 1.477318 -1.999541 22 8 0 -1.780597 2.373592 -2.032254 23 8 0 -1.865717 -2.071718 -2.082097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481731 0.000000 3 C 2.546095 1.521640 0.000000 4 C 2.817403 2.546095 1.481731 0.000000 5 C 2.424838 2.896207 2.486987 1.342021 0.000000 6 C 1.342021 2.486986 2.896206 2.424837 1.447722 7 H 1.101102 2.190955 3.526767 3.918451 3.437736 8 H 2.120647 1.125533 2.167482 3.294278 3.682905 9 H 3.293627 2.167507 1.125538 2.120607 3.208591 10 H 3.918451 3.526767 2.190954 1.101102 2.133366 11 H 3.392224 3.994806 3.494404 2.137349 1.099968 12 H 2.137348 3.494403 3.994805 3.392223 2.185290 13 H 2.120602 1.125539 2.167504 3.293619 3.682126 14 H 3.294265 2.167476 1.125535 2.120642 3.209009 15 C 2.459599 2.001009 2.689426 3.468856 3.706152 16 C 2.100000 2.370619 2.743405 2.818602 2.633468 17 C 2.877214 2.794597 2.369126 2.053065 2.234503 18 C 3.545239 2.773873 2.001888 2.397296 3.234480 19 O 3.338179 2.332949 2.272610 3.260922 3.973293 20 H 2.113745 2.964980 3.591037 3.474501 2.861407 21 H 3.519724 3.643489 2.996257 2.106190 2.052087 22 O 4.607696 3.678815 2.551203 2.868489 3.957182 23 O 2.911844 2.512962 3.580252 4.530417 4.697180 6 7 8 9 10 6 C 0.000000 7 H 2.133365 0.000000 8 H 3.209037 2.505773 0.000000 9 H 3.682150 4.194669 2.254937 0.000000 10 H 3.437736 5.019457 4.195407 2.506129 0.000000 11 H 2.185291 4.311407 4.755381 4.129664 2.495180 12 H 1.099968 2.495178 4.130042 4.754471 4.311408 13 H 3.208565 2.506146 1.801664 2.886654 4.194671 14 H 3.682875 4.195407 2.885939 1.801668 2.505789 15 C 3.265027 2.826429 1.178350 2.484284 4.318480 16 C 2.262372 2.709794 2.235143 2.795837 3.693340 17 C 2.660885 3.765792 2.869109 2.229722 2.634920 18 C 3.737187 4.417359 2.615706 1.173221 2.712988 19 O 4.006046 3.949569 1.659336 1.530061 3.832951 20 H 2.068719 2.414856 2.927756 3.827330 4.402259 21 H 2.880417 4.453414 3.898378 2.970375 2.380264 22 O 4.726528 5.529659 3.591256 1.576575 2.722586 23 O 3.984107 2.834444 1.493208 3.444696 5.430981 11 12 13 14 15 11 H 0.000000 12 H 2.462879 0.000000 13 H 4.754445 4.129635 0.000000 14 H 4.130013 4.755349 2.254922 0.000000 15 C 4.667889 4.068987 2.917170 3.645901 0.000000 16 C 3.428008 2.942688 3.466699 3.852703 1.497467 17 C 2.896538 3.455410 3.898444 3.455769 2.303928 18 C 4.015433 4.699459 3.724028 2.898738 2.273046 19 O 4.924852 4.969681 3.142294 3.075468 1.409239 20 H 3.484587 2.343694 3.946735 4.654102 2.268322 21 H 2.293471 3.494239 4.699735 3.964946 3.379692 22 O 4.608023 5.709489 4.461948 3.081469 3.403889 23 O 5.684793 4.667405 3.070325 4.365860 1.216553 16 17 18 19 20 16 C 0.000000 17 C 1.348699 0.000000 18 C 2.303916 1.497463 0.000000 19 O 2.356136 2.356134 1.409220 0.000000 20 H 1.090497 2.216663 3.379679 3.382952 0.000000 21 H 2.216667 1.090497 2.268319 3.382946 2.761491 22 O 3.504421 2.506839 1.216457 2.241523 4.564963 23 O 2.506938 3.504531 3.403978 2.241622 2.925907 21 22 23 21 H 0.000000 22 O 2.925823 0.000000 23 O 4.565073 4.446404 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 -1.435685 1.217771 0.427638 2 6 0 -0.239327 0.784284 1.186811 3 6 0 0.030195 -0.713178 1.205603 4 6 0 -0.937313 -1.554972 0.463417 5 6 0 -1.995561 -1.057811 -0.195342 6 6 0 -2.251561 0.366977 -0.213857 7 1 0 -1.619920 2.303330 0.420818 8 1 0 0.656971 1.312771 0.757654 9 1 0 1.055979 -0.906419 0.784578 10 1 0 -0.732125 -2.636578 0.484714 11 1 0 -2.698190 -1.706863 -0.738457 12 1 0 -3.133554 0.717023 -0.770172 13 1 0 -0.345948 1.150959 2.245593 14 1 0 0.054446 -1.067955 2.273486 15 6 0 0.880386 1.270965 -0.398567 16 6 0 -0.220852 0.621382 -1.178133 17 6 0 -0.011625 -0.710905 -1.163153 18 6 0 1.232948 -0.974429 -0.373223 19 8 0 1.742789 0.261169 0.073161 20 1 0 -1.014551 1.206595 -1.643699 21 1 0 -0.586150 -1.521291 -1.613019 22 8 0 1.851776 -1.973746 -0.059880 23 8 0 1.162112 2.418568 -0.109362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842086 1.2144169 0.8158113 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 498.6074302331 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=899243. SCF Done: E(RAM1) = 0.452574633248 A.U. after 17 cycles Convg = 0.4023D-08 -V/T = 1.0094 ********************************************************************** 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 -- -1.72959 -1.51659 -1.46323 -1.38523 -1.23598 Alpha occ. eigenvalues -- -1.22874 -1.19184 -1.00765 -0.91075 -0.87339 Alpha occ. eigenvalues -- -0.84098 -0.83384 -0.74721 -0.69072 -0.66380 Alpha occ. eigenvalues -- -0.65231 -0.64031 -0.61004 -0.59117 -0.58915 Alpha occ. eigenvalues -- -0.56867 -0.55665 -0.54574 -0.53366 -0.48941 Alpha occ. eigenvalues -- -0.47458 -0.46484 -0.45435 -0.44774 -0.43193 Alpha occ. eigenvalues -- -0.42459 -0.41227 -0.35921 -0.34509 Alpha virt. eigenvalues -- -0.02970 -0.02159 0.03786 0.03858 0.04897 Alpha virt. eigenvalues -- 0.05393 0.07735 0.08755 0.10627 0.10860 Alpha virt. eigenvalues -- 0.11208 0.11671 0.12860 0.13236 0.13532 Alpha virt. eigenvalues -- 0.14045 0.14234 0.14945 0.15079 0.15688 Alpha virt. eigenvalues -- 0.15718 0.16107 0.17748 0.17917 0.18057 Alpha virt. eigenvalues -- 0.18905 0.21218 0.21324 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.096074 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.283974 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.272976 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.109022 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150433 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.160328 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851078 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.769676 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.774737 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849237 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858261 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858373 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.875451 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.876328 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.576475 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.233216 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.208620 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.585530 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.330522 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.808538 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.810654 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.326099 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.334400 Mulliken atomic charges: 1 1 C -0.096074 2 C -0.283974 3 C -0.272976 4 C -0.109022 5 C -0.150433 6 C -0.160328 7 H 0.148922 8 H 0.230324 9 H 0.225263 10 H 0.150763 11 H 0.141739 12 H 0.141627 13 H 0.124549 14 H 0.123672 15 C 0.423525 16 C -0.233216 17 C -0.208620 18 C 0.414470 19 O -0.330522 20 H 0.191462 21 H 0.189346 22 O -0.326099 23 O -0.334400 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052848 2 C 0.070899 3 C 0.075959 4 C 0.041742 5 C -0.008694 6 C -0.018701 15 C 0.423525 16 C -0.041755 17 C -0.019274 18 C 0.414470 19 O -0.330522 22 O -0.326099 23 O -0.334400 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6896 Y= -0.7719 Z= -0.7513 Tot= 4.8117 N-N= 4.986074302331D+02 E-N=-8.965931033539D+02 KE=-4.789413129137D+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 -0.008266464 -0.019776127 0.045110873 2 6 0.022345348 0.020539204 0.158843177 3 6 0.022577207 -0.021112594 0.167717441 4 6 -0.006881336 0.020579297 0.051451049 5 6 0.044225463 -0.028457513 0.057473428 6 6 0.040921275 0.025657523 0.052550762 7 1 -0.000867724 -0.002516630 0.000550617 8 1 -0.060572608 -0.010112034 0.177037111 9 1 -0.067348063 0.003408692 0.180960007 10 1 -0.000809315 0.003176980 0.001685711 11 1 0.001294428 0.000471040 0.000647718 12 1 0.001073086 -0.000387319 0.000412119 13 1 -0.001406864 -0.000120226 0.000342081 14 1 -0.001464143 0.000191455 0.000387495 15 6 0.057735787 0.011390326 -0.163705710 16 6 0.005147015 -0.026396549 -0.089024653 17 6 0.008385496 0.026930434 -0.089128303 18 6 0.059667094 0.016037693 -0.164674690 19 8 -0.071546173 -0.013825839 -0.161069037 20 1 0.002923195 -0.003646854 -0.032479296 21 1 0.004055284 0.004940558 -0.034555513 22 8 -0.019946514 0.097712979 -0.072195756 23 8 -0.031241473 -0.104684496 -0.088336629 ------------------------------------------------------------------- Cartesian Forces: Max 0.180960007 RMS 0.064996805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.269499355 RMS 0.050868647 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 --- 0.01072 0.01157 0.01389 0.01425 0.01509 Eigenvalues --- 0.01611 0.01798 0.01906 0.02104 0.02124 Eigenvalues --- 0.02445 0.02685 0.02760 0.03464 0.03703 Eigenvalues --- 0.03905 0.05064 0.06036 0.07336 0.07690 Eigenvalues --- 0.08405 0.10496 0.12569 0.12752 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17084 0.18905 0.19208 0.20036 0.20935 Eigenvalues --- 0.22000 0.22377 0.26113 0.26549 0.28155 Eigenvalues --- 0.29540 0.30533 0.31009 0.31009 0.32114 Eigenvalues --- 0.32916 0.33560 0.33561 0.33686 0.33686 Eigenvalues --- 0.33869 0.34755 0.34755 0.37385 0.39056 Eigenvalues --- 0.41406 0.51509 0.53805 0.55626 0.96927 Eigenvalues --- 0.969711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.41180443D-01 EMin= 1.07223384D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.04505062 RMS(Int)= 0.00090156 Iteration 2 RMS(Cart)= 0.00105873 RMS(Int)= 0.00038043 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00038042 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038042 Iteration 1 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80007 0.02049 0.00000 0.01065 0.01069 2.81075 R2 2.53605 0.02939 0.00000 0.01172 0.01170 2.54776 R3 2.08078 0.00253 0.00000 0.00135 0.00135 2.08213 R4 3.96842 0.15901 0.00000 0.00000 0.00000 3.96842 R5 2.87548 0.00668 0.00000 0.00270 0.00256 2.87804 R6 2.12695 0.13947 0.00000 0.07489 0.07493 2.20188 R7 2.12696 0.00102 0.00000 0.00056 0.00056 2.12752 R8 2.80007 0.02689 0.00000 0.01409 0.01410 2.81417 R9 2.12696 0.13642 0.00000 0.07224 0.07212 2.19908 R10 2.12695 0.00111 0.00000 0.00061 0.00061 2.12756 R11 2.53605 0.03314 0.00000 0.01341 0.01338 2.54943 R12 2.08078 0.00319 0.00000 0.00170 0.00170 2.08248 R13 3.87973 0.16815 0.00000 0.00000 0.00000 3.87973 R14 2.73580 -0.03910 0.00000 -0.02016 -0.02021 2.71558 R15 2.07864 0.00137 0.00000 0.00073 0.00073 2.07936 R16 2.07864 0.00113 0.00000 0.00060 0.00060 2.07924 R17 2.22676 0.26950 0.00000 0.15639 0.15649 2.38325 R18 2.21707 0.26876 0.00000 0.15353 0.15348 2.37055 R19 2.82980 0.00802 0.00000 0.00456 0.00470 2.83450 R20 2.66308 0.06076 0.00000 0.02883 0.02883 2.69191 R21 2.29895 0.10863 0.00000 0.03185 0.03185 2.33081 R22 2.54867 0.08917 0.00000 0.03801 0.03826 2.58693 R23 2.06074 0.00447 0.00000 0.00234 0.00234 2.06308 R24 2.82980 0.00919 0.00000 0.00483 0.00485 2.83465 R25 2.06074 0.00562 0.00000 0.00295 0.00295 2.06369 R26 2.66304 0.08027 0.00000 0.03790 0.03779 2.70083 R27 2.29877 0.09650 0.00000 0.02829 0.02829 2.32706 A1 2.15352 0.04024 0.00000 0.02559 0.02551 2.17903 A2 2.01163 -0.02099 0.00000 -0.01340 -0.01345 1.99818 A3 2.11804 -0.01925 0.00000 -0.01220 -0.01225 2.10579 A4 2.02333 -0.02121 0.00000 -0.01332 -0.01339 2.00994 A5 1.88624 0.00268 0.00000 -0.00249 -0.00256 1.88368 A6 1.88617 0.00765 0.00000 0.00665 0.00666 1.89283 A7 1.90259 0.00507 0.00000 0.00381 0.00385 1.90644 A8 1.90261 0.01187 0.00000 0.00796 0.00803 1.91065 A9 1.85578 -0.00512 0.00000 -0.00190 -0.00193 1.85386 A10 2.02333 -0.02242 0.00000 -0.01442 -0.01449 2.00884 A11 1.90262 -0.00486 0.00000 -0.00355 -0.00357 1.89905 A12 1.90258 0.01482 0.00000 0.01012 0.01024 1.91282 A13 1.88618 0.01136 0.00000 0.00403 0.00398 1.89016 A14 1.88623 0.00762 0.00000 0.00729 0.00731 1.89354 A15 1.85579 -0.00541 0.00000 -0.00270 -0.00272 1.85307 A16 2.15352 0.03791 0.00000 0.02460 0.02449 2.17801 A17 2.01163 -0.01976 0.00000 -0.01285 -0.01290 1.99873 A18 2.11804 -0.01815 0.00000 -0.01175 -0.01179 2.10625 A19 2.10634 -0.01763 0.00000 -0.01134 -0.01147 2.09486 A20 2.12643 0.00900 0.00000 0.00580 0.00584 2.13226 A21 2.05042 0.00863 0.00000 0.00554 0.00558 2.05600 A22 2.10634 -0.01689 0.00000 -0.01112 -0.01124 2.09510 A23 2.12643 0.00860 0.00000 0.00567 0.00570 2.13213 A24 2.05042 0.00829 0.00000 0.00545 0.00549 2.05591 A25 2.10419 0.03218 0.00000 0.01043 0.01047 2.11465 A26 2.11364 0.03135 0.00000 0.00941 0.00947 2.12311 A27 1.96792 -0.08992 0.00000 -0.07031 -0.07054 1.89738 A28 1.38269 0.04481 0.00000 0.03922 0.04007 1.42275 A29 1.34609 0.08307 0.00000 0.06372 0.06391 1.41000 A30 1.88964 -0.00396 0.00000 -0.00215 -0.00192 1.88772 A31 2.35077 -0.01413 0.00000 -0.00774 -0.00724 2.34353 A32 2.04277 0.01810 0.00000 0.00990 0.00850 2.05128 A33 1.88456 0.00406 0.00000 0.00238 0.00226 1.88683 A34 2.12317 -0.00346 0.00000 -0.00218 -0.00229 2.12089 A35 2.27545 -0.00060 0.00000 -0.00021 -0.00031 2.27514 A36 1.88455 0.00597 0.00000 0.00343 0.00320 1.88775 A37 2.27546 -0.00165 0.00000 -0.00079 -0.00085 2.27461 A38 2.12317 -0.00432 0.00000 -0.00264 -0.00270 2.12048 A39 1.96602 -0.08757 0.00000 -0.06822 -0.06862 1.89739 A40 1.25681 0.06115 0.00000 0.05102 0.05185 1.30866 A41 1.44058 0.06988 0.00000 0.05307 0.05323 1.49382 A42 1.88966 -0.01099 0.00000 -0.00539 -0.00498 1.88468 A43 2.35075 -0.01269 0.00000 -0.00784 -0.00752 2.34324 A44 2.04277 0.02367 0.00000 0.01324 0.01189 2.05466 A45 1.87637 0.00492 0.00000 0.00173 0.00139 1.87775 D1 0.00067 0.02758 0.00000 0.02466 0.02464 0.02531 D2 2.14150 0.02151 0.00000 0.01839 0.01845 2.15996 D3 -2.14013 0.02079 0.00000 0.01828 0.01828 -2.12185 D4 -3.14100 0.00460 0.00000 0.00427 0.00424 -3.13677 D5 -1.00017 -0.00146 0.00000 -0.00200 -0.00195 -1.00212 D6 1.00138 -0.00218 0.00000 -0.00211 -0.00212 0.99925 D7 -0.00009 -0.02893 0.00000 -0.02629 -0.02628 -0.02637 D8 3.14152 -0.01786 0.00000 -0.01589 -0.01587 3.12565 D9 -3.14159 -0.00460 0.00000 -0.00470 -0.00470 3.13689 D10 0.00002 0.00647 0.00000 0.00571 0.00571 0.00573 D11 -0.00089 0.00108 0.00000 0.00146 0.00146 0.00057 D12 2.13124 -0.00374 0.00000 -0.00629 -0.00625 2.12499 D13 -2.13307 -0.00473 0.00000 -0.00590 -0.00586 -2.13892 D14 -2.13309 0.00865 0.00000 0.01123 0.01127 -2.12181 D15 -0.00095 0.00382 0.00000 0.00347 0.00356 0.00261 D16 2.01793 0.00284 0.00000 0.00387 0.00396 2.02188 D17 2.13123 0.00546 0.00000 0.00705 0.00699 2.13822 D18 -2.01982 0.00064 0.00000 -0.00071 -0.00073 -2.02055 D19 -0.00094 -0.00035 0.00000 -0.00031 -0.00033 -0.00127 D20 -0.91833 0.01358 0.00000 0.01294 0.01279 -0.90554 D21 1.29461 -0.00774 0.00000 -0.00285 -0.00307 1.29153 D22 -2.93982 0.00601 0.00000 0.00740 0.00729 -2.93253 D23 0.00062 -0.02980 0.00000 -0.02730 -0.02731 -0.02669 D24 -3.14105 -0.00651 0.00000 -0.00601 -0.00601 3.13612 D25 -2.14020 -0.01668 0.00000 -0.01573 -0.01571 -2.15591 D26 1.00131 0.00661 0.00000 0.00556 0.00559 1.00690 D27 2.14143 -0.02002 0.00000 -0.01834 -0.01833 2.12310 D28 -1.00024 0.00327 0.00000 0.00295 0.00296 -0.99728 D29 -1.45105 0.01094 0.00000 0.00500 0.00526 -1.44579 D30 0.76186 -0.01264 0.00000 -0.01265 -0.01250 0.74936 D31 2.78339 -0.00106 0.00000 -0.00362 -0.00347 2.77992 D32 -0.00003 0.03107 0.00000 0.02804 0.02804 0.02801 D33 3.14155 0.01844 0.00000 0.01669 0.01668 -3.12495 D34 -3.14154 0.00641 0.00000 0.00549 0.00551 -3.13603 D35 0.00004 -0.00622 0.00000 -0.00586 -0.00585 -0.00580 D36 -0.00027 -0.00102 0.00000 -0.00060 -0.00060 -0.00086 D37 3.14131 -0.01162 0.00000 -0.01057 -0.01056 3.13075 D38 3.14134 0.01108 0.00000 0.01027 0.01027 -3.13158 D39 -0.00027 0.00048 0.00000 0.00030 0.00031 0.00004 D40 0.12910 0.00588 0.00000 0.00384 0.00345 0.13255 D41 -1.71113 -0.01429 0.00000 -0.01457 -0.01316 -1.72430 D42 2.45644 0.01317 0.00000 0.01268 0.01081 2.46725 D43 0.05033 -0.01661 0.00000 -0.01538 -0.01463 0.03571 D44 1.84465 0.01371 0.00000 0.01294 0.01106 1.85571 D45 -2.31547 -0.01397 0.00000 -0.01496 -0.01324 -2.32871 D46 -1.49570 -0.01910 0.00000 -0.01829 -0.01825 -1.51395 D47 1.64594 0.00981 0.00000 0.00689 0.00685 1.65278 D48 -0.00007 0.00281 0.00000 0.00393 0.00409 0.00402 D49 3.14157 0.03172 0.00000 0.02911 0.02918 -3.11244 D50 -3.14158 -0.04394 0.00000 -0.03750 -0.03745 3.10416 D51 0.00005 -0.01503 0.00000 -0.01232 -0.01236 -0.01230 D52 1.93029 -0.08949 0.00000 -0.07095 -0.07075 1.85954 D53 0.00002 -0.00744 0.00000 -0.00790 -0.00807 -0.00804 D54 3.14155 0.02987 0.00000 0.02517 0.02547 -3.11617 D55 0.00008 0.00276 0.00000 0.00149 0.00143 0.00152 D56 -3.14155 0.03458 0.00000 0.03012 0.03003 -3.11152 D57 -3.14156 -0.02955 0.00000 -0.02665 -0.02664 3.11499 D58 -0.00001 0.00228 0.00000 0.00199 0.00196 0.00195 D59 1.35435 0.03503 0.00000 0.03154 0.03126 1.38561 D60 -0.00007 -0.00746 0.00000 -0.00644 -0.00646 -0.00653 D61 -3.14159 0.03824 0.00000 0.03324 0.03324 -3.10835 D62 -1.78721 0.00655 0.00000 0.00591 0.00569 -1.78151 D63 3.14156 -0.03594 0.00000 -0.03207 -0.03203 3.10953 D64 0.00004 0.00976 0.00000 0.00762 0.00767 0.00771 D65 -1.89554 0.08634 0.00000 0.06890 0.06844 -1.82710 D66 0.00003 0.00908 0.00000 0.00879 0.00891 0.00893 D67 3.14156 -0.02740 0.00000 -0.02289 -0.02321 3.11835 Item Value Threshold Converged? Maximum Force 0.261689 0.000450 NO RMS Force 0.047003 0.000300 NO Maximum Displacement 0.227720 0.001800 NO RMS Displacement 0.045448 0.001200 NO Predicted change in Energy=-1.701049D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143014 -1.327168 -0.068469 2 6 0 -1.202483 -0.694025 -0.035555 3 6 0 -1.201605 0.828970 -0.034539 4 6 0 0.146936 1.459884 -0.067431 5 6 0 1.313800 0.782754 -0.067151 6 6 0 1.311299 -0.654269 -0.068206 7 1 0 0.129312 -2.428885 -0.073729 8 1 0 -1.801676 -1.076853 -0.958630 9 1 0 -1.803536 1.205096 -0.956717 10 1 0 0.136304 2.561824 -0.071906 11 1 0 2.287988 1.294263 -0.076717 12 1 0 2.283692 -1.169028 -0.078486 13 1 0 -1.750895 -1.069610 0.873119 14 1 0 -1.750327 1.206292 0.873255 15 6 0 -1.320284 -1.010421 -2.122406 16 6 0 0.110373 -0.570004 -2.026947 17 6 0 0.134054 0.798645 -2.011055 18 6 0 -1.280227 1.291697 -2.093496 19 8 0 -2.140879 0.153090 -2.167724 20 1 0 0.929448 -1.291507 -2.005969 21 1 0 0.978253 1.490479 -1.975271 22 8 0 -1.800026 2.406925 -2.143322 23 8 0 -1.880268 -2.106452 -2.202602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487385 0.000000 3 C 2.541276 1.522996 0.000000 4 C 2.787055 2.541903 1.489194 0.000000 5 C 2.412988 2.917799 2.516041 1.349102 0.000000 6 C 1.348215 2.514308 2.918188 2.413583 1.437025 7 H 1.101814 2.187435 3.519445 3.888814 3.423109 8 H 2.153338 1.165186 2.201407 3.320597 3.736183 9 H 3.315178 2.194645 1.163703 2.158724 3.269171 10 H 3.888999 3.520543 2.189562 1.102000 2.133450 11 H 3.387164 4.017259 3.520730 2.147468 1.100352 12 H 2.146535 3.518648 4.017614 3.387775 2.179511 13 H 2.130684 1.125837 2.174895 3.299203 3.702393 14 H 3.300000 2.176528 1.125858 2.132793 3.233051 15 C 2.541697 2.113984 2.785073 3.532430 3.791826 16 C 2.099999 2.388433 2.765520 2.821610 2.668143 17 C 2.879723 2.813716 2.385692 2.053066 2.273943 18 C 3.603443 2.860814 2.111777 2.483953 3.330777 19 O 3.437179 2.478777 2.426835 3.369427 4.091905 20 H 2.091329 2.963890 3.595045 3.455489 2.865187 21 H 3.503235 3.645568 2.992628 2.081317 2.062617 22 O 4.692960 3.796792 2.700929 2.999479 4.079746 23 O 3.042281 2.674029 3.711843 4.624637 4.807258 6 7 8 9 10 6 C 0.000000 7 H 2.132226 0.000000 8 H 3.265279 2.517887 0.000000 9 H 3.734821 4.209677 2.281951 0.000000 10 H 3.424015 4.990714 4.216873 2.527168 0.000000 11 H 2.179626 4.303687 4.808879 4.186038 2.497294 12 H 1.100286 2.495719 4.180117 4.807617 4.304715 13 H 3.230423 2.505858 1.832467 2.919822 4.200227 14 H 3.704266 4.200515 2.927659 1.830746 2.508022 15 C 3.357352 2.882784 1.261160 2.549682 4.368882 16 C 2.299128 2.696452 2.248139 2.821244 3.692046 17 C 2.696577 3.764334 2.893466 2.243009 2.620897 18 C 3.821595 4.461948 2.677659 1.254440 2.776079 19 O 4.120356 4.025565 1.757761 1.639224 3.921736 20 H 2.075285 2.380630 2.932923 3.847487 4.383815 21 H 2.889249 4.438240 3.918260 2.976113 2.340824 22 O 4.832945 5.602733 3.679702 1.688916 2.839742 23 O 4.104946 2.945246 1.616699 3.538992 5.513549 11 12 13 14 15 11 H 0.000000 12 H 2.463295 0.000000 13 H 4.775213 4.146484 0.000000 14 H 4.149479 4.777160 2.275902 0.000000 15 C 4.745106 4.146252 3.026895 3.751364 0.000000 16 C 3.467116 2.979705 3.481997 3.876674 1.499953 17 C 2.937130 3.496784 3.919423 3.469339 2.323837 18 C 4.098727 4.776709 3.820746 3.004979 2.302647 19 O 5.028861 5.068504 3.300577 3.241808 1.424495 20 H 3.500550 2.358849 3.939876 4.659412 2.270211 21 H 2.314825 3.517803 4.702726 3.954746 3.399915 22 O 4.713887 5.807559 4.603002 3.247111 3.450919 23 O 5.784341 4.767514 3.248359 4.522394 1.233409 16 17 18 19 20 16 C 0.000000 17 C 1.368946 0.000000 18 C 2.324678 1.500030 0.000000 19 O 2.368716 2.369939 1.429215 0.000000 20 H 1.091737 2.236384 3.400480 3.397047 0.000000 21 H 2.236398 1.092056 2.270292 3.399211 2.782583 22 O 3.539107 2.518874 1.231425 2.279594 4.598619 23 O 2.520750 3.540307 3.452443 2.274788 2.932116 21 22 23 21 H 0.000000 22 O 2.930350 0.000000 23 O 4.600080 4.514480 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 -1.394682 1.300347 0.400815 2 6 0 -0.275402 0.787606 1.235454 3 6 0 -0.121505 -0.727501 1.252245 4 6 0 -1.114416 -1.472432 0.429502 5 6 0 -2.115248 -0.901892 -0.272562 6 6 0 -2.259066 0.527840 -0.287486 7 1 0 -1.492891 2.397747 0.392817 8 1 0 0.711751 1.269355 0.846733 9 1 0 0.944643 -1.000515 0.874095 10 1 0 -0.990978 -2.567399 0.444176 11 1 0 -2.835272 -1.496212 -0.854907 12 1 0 -3.081814 0.954581 -0.880451 13 1 0 -0.415008 1.162337 2.287878 14 1 0 -0.183616 -1.101640 2.312301 15 6 0 1.024739 1.221342 -0.374028 16 6 0 -0.129311 0.651977 -1.144645 17 6 0 -0.018176 -0.712384 -1.131160 18 6 0 1.210199 -1.073696 -0.349728 19 8 0 1.825390 0.138758 0.090900 20 1 0 -0.869261 1.296281 -1.623431 21 1 0 -0.642947 -1.476964 -1.597707 22 8 0 1.768438 -2.134572 -0.068090 23 8 0 1.407747 2.365212 -0.116803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2622350 1.1486680 0.7815660 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 492.6684170690 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=899243. SCF Done: E(RAM1) = 0.299988022951 A.U. after 16 cycles Convg = 0.3294D-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 -0.013580696 -0.018015408 0.035880690 2 6 0.007184177 0.013190821 0.104509519 3 6 0.007997945 -0.015432821 0.110401263 4 6 -0.013675138 0.017864672 0.039935998 5 6 0.034923615 -0.022851711 0.052235914 6 6 0.032873856 0.020838800 0.047948012 7 1 -0.000661758 -0.002518052 0.000408133 8 1 -0.032979476 0.001351217 0.149717591 9 1 -0.037520913 -0.002144676 0.153334664 10 1 -0.000734753 0.002827450 0.001557087 11 1 0.000196898 0.001080537 0.000586970 12 1 0.000123339 -0.001017921 0.000378564 13 1 -0.000543550 0.000557764 -0.001290125 14 1 -0.000380803 -0.000618659 -0.001279704 15 6 0.023832699 -0.003357260 -0.122220919 16 6 -0.001483365 -0.006538084 -0.076930583 17 6 0.000670801 0.007407794 -0.077020215 18 6 0.026085169 0.018425503 -0.123202460 19 8 -0.029800843 -0.009126928 -0.109591114 20 1 0.002278801 -0.002164528 -0.032988544 21 1 0.003119804 0.003419156 -0.035032656 22 8 -0.001745773 0.037367029 -0.052950726 23 8 -0.006180036 -0.040544697 -0.064387359 ------------------------------------------------------------------- Cartesian Forces: Max 0.153334664 RMS 0.047135359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.199447491 RMS 0.036114313 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= -1.53D-01 DEPred=-1.70D-01 R= 8.97D-01 SS= 1.41D+00 RLast= 3.39D-01 DXNew= 5.0454D-01 1.0184D+00 Trust test= 8.97D-01 RLast= 3.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08523093 RMS(Int)= 0.01291145 Iteration 2 RMS(Cart)= 0.01731475 RMS(Int)= 0.00223643 Iteration 3 RMS(Cart)= 0.00015645 RMS(Int)= 0.00223460 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00223460 Iteration 1 RMS(Cart)= 0.00003706 RMS(Int)= 0.00001048 Iteration 2 RMS(Cart)= 0.00000736 RMS(Int)= 0.00001141 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00001200 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00001221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81075 0.00792 0.02137 0.00000 0.02152 2.83227 R2 2.54776 0.02363 0.02341 0.00000 0.02329 2.57105 R3 2.08213 0.00252 0.00269 0.00000 0.00269 2.08482 R4 3.96842 0.13887 0.00000 0.00000 0.00000 3.96842 R5 2.87804 -0.00585 0.00512 0.00000 0.00427 2.88231 R6 2.20188 0.07222 0.14986 0.00000 0.14978 2.35167 R7 2.12752 -0.00096 0.00112 0.00000 0.00112 2.12865 R8 2.81417 0.01111 0.02821 0.00000 0.02826 2.84243 R9 2.19908 0.06971 0.14424 0.00000 0.14335 2.34243 R10 2.12756 -0.00105 0.00122 0.00000 0.00122 2.12879 R11 2.54943 0.02607 0.02676 0.00000 0.02659 2.57603 R12 2.08248 0.00283 0.00339 0.00000 0.00339 2.08587 R13 3.87973 0.14622 0.00000 0.00000 0.00000 3.87973 R14 2.71558 -0.03007 -0.04043 0.00000 -0.04072 2.67486 R15 2.07936 0.00067 0.00145 0.00000 0.00145 2.08082 R16 2.07924 0.00058 0.00120 0.00000 0.00120 2.08044 R17 2.38325 0.19945 0.31298 0.00000 0.31330 2.69655 R18 2.37055 0.19906 0.30696 0.00000 0.30635 2.67690 R19 2.83450 0.00325 0.00940 0.00000 0.01021 2.84471 R20 2.69191 0.02439 0.05766 0.00000 0.05760 2.74951 R21 2.33081 0.04302 0.06371 0.00000 0.06371 2.39451 R22 2.58693 0.05461 0.07652 0.00000 0.07812 2.66505 R23 2.06308 0.00251 0.00469 0.00000 0.00469 2.06777 R24 2.83465 0.00440 0.00970 0.00000 0.00992 2.84457 R25 2.06369 0.00343 0.00589 0.00000 0.00589 2.06958 R26 2.70083 0.03676 0.07557 0.00000 0.07492 2.77574 R27 2.32706 0.03672 0.05657 0.00000 0.05657 2.38363 A1 2.17903 0.02820 0.05102 0.00000 0.05056 2.22959 A2 1.99818 -0.01494 -0.02689 0.00000 -0.02717 1.97101 A3 2.10579 -0.01362 -0.02449 0.00000 -0.02477 2.08102 A4 2.00994 -0.01356 -0.02677 0.00000 -0.02710 1.98284 A5 1.88368 0.00145 -0.00512 0.00000 -0.00575 1.87793 A6 1.89283 0.00510 0.01332 0.00000 0.01351 1.90634 A7 1.90644 0.00087 0.00770 0.00000 0.00799 1.91443 A8 1.91065 0.01008 0.01607 0.00000 0.01639 1.92704 A9 1.85386 -0.00341 -0.00385 0.00000 -0.00392 1.84994 A10 2.00884 -0.01404 -0.02898 0.00000 -0.02946 1.97938 A11 1.89905 -0.00546 -0.00714 0.00000 -0.00698 1.89207 A12 1.91282 0.01225 0.02048 0.00000 0.02104 1.93387 A13 1.89016 0.00673 0.00796 0.00000 0.00728 1.89744 A14 1.89354 0.00485 0.01462 0.00000 0.01496 1.90850 A15 1.85307 -0.00373 -0.00544 0.00000 -0.00558 1.84749 A16 2.17801 0.02672 0.04899 0.00000 0.04839 2.22640 A17 1.99873 -0.01433 -0.02579 0.00000 -0.02606 1.97267 A18 2.10625 -0.01278 -0.02358 0.00000 -0.02384 2.08241 A19 2.09486 -0.01446 -0.02294 0.00000 -0.02369 2.07117 A20 2.13226 0.00634 0.01167 0.00000 0.01189 2.14415 A21 2.05600 0.00800 0.01116 0.00000 0.01137 2.06738 A22 2.09510 -0.01403 -0.02247 0.00000 -0.02315 2.07195 A23 2.13213 0.00616 0.01141 0.00000 0.01161 2.14374 A24 2.05591 0.00778 0.01097 0.00000 0.01118 2.06709 A25 2.11465 0.03007 0.02093 0.00000 0.02039 2.13505 A26 2.12311 0.02946 0.01893 0.00000 0.01835 2.14146 A27 1.89738 -0.05796 -0.14108 0.00000 -0.14204 1.75534 A28 1.42275 0.02878 0.08013 0.00000 0.08417 1.50693 A29 1.41000 0.05807 0.12781 0.00000 0.12819 1.53819 A30 1.88772 0.00268 -0.00384 0.00000 -0.00259 1.88513 A31 2.34353 -0.00986 -0.01449 0.00000 -0.01153 2.33200 A32 2.05128 0.00601 0.01701 0.00000 0.00870 2.05998 A33 1.88683 -0.00161 0.00453 0.00000 0.00387 1.89069 A34 2.12089 -0.00130 -0.00457 0.00000 -0.00522 2.11567 A35 2.27514 0.00224 -0.00063 0.00000 -0.00130 2.27384 A36 1.88775 -0.00053 0.00640 0.00000 0.00510 1.89285 A37 2.27461 0.00157 -0.00170 0.00000 -0.00205 2.27256 A38 2.12048 -0.00171 -0.00540 0.00000 -0.00581 2.11466 A39 1.89739 -0.05634 -0.13724 0.00000 -0.13902 1.75837 A40 1.30866 0.04114 0.10370 0.00000 0.10747 1.41613 A41 1.49382 0.04770 0.10647 0.00000 0.10658 1.60039 A42 1.88468 -0.00181 -0.00995 0.00000 -0.00776 1.87692 A43 2.34324 -0.00872 -0.01504 0.00000 -0.01289 2.33034 A44 2.05466 0.00943 0.02378 0.00000 0.01569 2.07035 A45 1.87775 0.00119 0.00277 0.00000 0.00102 1.87878 D1 0.02531 0.02549 0.04927 0.00000 0.04911 0.07442 D2 2.15996 0.01851 0.03690 0.00000 0.03722 2.19718 D3 -2.12185 0.01786 0.03656 0.00000 0.03650 -2.08535 D4 -3.13677 0.00490 0.00847 0.00000 0.00827 -3.12849 D5 -1.00212 -0.00209 -0.00390 0.00000 -0.00361 -1.00573 D6 0.99925 -0.00273 -0.00424 0.00000 -0.00434 0.99492 D7 -0.02637 -0.02672 -0.05256 0.00000 -0.05247 -0.07883 D8 3.12565 -0.01623 -0.03174 0.00000 -0.03163 3.09402 D9 3.13689 -0.00496 -0.00940 0.00000 -0.00942 3.12748 D10 0.00573 0.00553 0.01142 0.00000 0.01142 0.01715 D11 0.00057 0.00089 0.00292 0.00000 0.00295 0.00352 D12 2.12499 -0.00420 -0.01251 0.00000 -0.01247 2.11252 D13 -2.13892 -0.00498 -0.01171 0.00000 -0.01156 -2.15048 D14 -2.12181 0.00780 0.02255 0.00000 0.02304 -2.09878 D15 0.00261 0.00271 0.00712 0.00000 0.00761 0.01022 D16 2.02188 0.00193 0.00791 0.00000 0.00852 2.03041 D17 2.13822 0.00575 0.01398 0.00000 0.01378 2.15199 D18 -2.02055 0.00067 -0.00145 0.00000 -0.00165 -2.02220 D19 -0.00127 -0.00011 -0.00066 0.00000 -0.00074 -0.00201 D20 -0.90554 0.00886 0.02558 0.00000 0.02505 -0.88049 D21 1.29153 -0.00647 -0.00614 0.00000 -0.00716 1.28437 D22 -2.93253 0.00398 0.01458 0.00000 0.01418 -2.91835 D23 -0.02669 -0.02736 -0.05462 0.00000 -0.05471 -0.08140 D24 3.13612 -0.00613 -0.01203 0.00000 -0.01205 3.12407 D25 -2.15591 -0.01579 -0.03142 0.00000 -0.03145 -2.18736 D26 1.00690 0.00544 0.01117 0.00000 0.01121 1.01811 D27 2.12310 -0.01743 -0.03667 0.00000 -0.03665 2.08645 D28 -0.99728 0.00380 0.00593 0.00000 0.00601 -0.99127 D29 -1.44579 0.00971 0.01052 0.00000 0.01169 -1.43410 D30 0.74936 -0.00687 -0.02499 0.00000 -0.02447 0.72489 D31 2.77992 0.00013 -0.00695 0.00000 -0.00640 2.77352 D32 0.02801 0.02846 0.05608 0.00000 0.05606 0.08407 D33 -3.12495 0.01681 0.03337 0.00000 0.03334 -3.09161 D34 -3.13603 0.00602 0.01102 0.00000 0.01108 -3.12495 D35 -0.00580 -0.00563 -0.01169 0.00000 -0.01164 -0.01744 D36 -0.00086 -0.00080 -0.00120 0.00000 -0.00114 -0.00200 D37 3.13075 -0.01084 -0.02112 0.00000 -0.02104 3.10972 D38 -3.13158 0.01035 0.02054 0.00000 0.02055 -3.11103 D39 0.00004 0.00031 0.00062 0.00000 0.00065 0.00069 D40 0.13255 0.00603 0.00690 0.00000 0.00452 0.13707 D41 -1.72430 -0.00893 -0.02632 0.00000 -0.01751 -1.74181 D42 2.46725 0.00800 0.02161 0.00000 0.01041 2.47766 D43 0.03571 -0.01247 -0.02925 0.00000 -0.02478 0.01092 D44 1.85571 0.00791 0.02211 0.00000 0.01070 1.86641 D45 -2.32871 -0.00913 -0.02649 0.00000 -0.01615 -2.34486 D46 -1.51395 -0.01192 -0.03650 0.00000 -0.03641 -1.55035 D47 1.65278 0.01287 0.01369 0.00000 0.01334 1.66612 D48 0.00402 0.00261 0.00817 0.00000 0.00884 0.01286 D49 -3.11244 0.02740 0.05836 0.00000 0.05859 -3.05385 D50 3.10416 -0.03394 -0.07490 0.00000 -0.07455 3.02961 D51 -0.01230 -0.00915 -0.02471 0.00000 -0.02480 -0.03710 D52 1.85954 -0.05881 -0.14150 0.00000 -0.14004 1.71950 D53 -0.00804 -0.00614 -0.01613 0.00000 -0.01668 -0.02472 D54 -3.11617 0.02379 0.05094 0.00000 0.05216 -3.06400 D55 0.00152 0.00188 0.00287 0.00000 0.00255 0.00406 D56 -3.11152 0.02965 0.06007 0.00000 0.05964 -3.05188 D57 3.11499 -0.02593 -0.05328 0.00000 -0.05330 3.06169 D58 0.00195 0.00184 0.00392 0.00000 0.00380 0.00575 D59 1.38561 0.02347 0.06252 0.00000 0.06119 1.44680 D60 -0.00653 -0.00569 -0.01292 0.00000 -0.01281 -0.01935 D61 -3.10835 0.02991 0.06648 0.00000 0.06640 -3.04195 D62 -1.78151 -0.00129 0.01138 0.00000 0.01029 -1.77122 D63 3.10953 -0.03045 -0.06406 0.00000 -0.06371 3.04582 D64 0.00771 0.00514 0.01534 0.00000 0.01550 0.02321 D65 -1.82710 0.05625 0.13688 0.00000 0.13415 -1.69294 D66 0.00893 0.00724 0.01782 0.00000 0.01813 0.02706 D67 3.11835 -0.02199 -0.04642 0.00000 -0.04792 3.07043 Item Value Threshold Converged? Maximum Force 0.192783 0.000450 NO RMS Force 0.031749 0.000300 NO Maximum Displacement 0.467190 0.001800 NO RMS Displacement 0.092995 0.001200 NO Predicted change in Energy=-1.328870D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181050 -1.294039 -0.032622 2 6 0 -1.187676 -0.690995 0.063508 3 6 0 -1.184255 0.834249 0.067716 4 6 0 0.193801 1.429051 -0.030441 5 6 0 1.386095 0.768232 -0.030712 6 6 0 1.378002 -0.647218 -0.033088 7 1 0 0.164672 -2.397048 -0.048049 8 1 0 -1.850533 -1.106108 -0.904455 9 1 0 -1.857685 1.229837 -0.894837 10 1 0 0.187660 2.532738 -0.044615 11 1 0 2.356711 1.287339 -0.060685 12 1 0 2.342618 -1.176916 -0.064151 13 1 0 -1.702855 -1.085230 0.984386 14 1 0 -1.698217 1.232940 0.987445 15 6 0 -1.366732 -1.039849 -2.245255 16 6 0 0.049178 -0.588117 -2.006015 17 6 0 0.067714 0.821925 -1.987628 18 6 0 -1.335561 1.319785 -2.208580 19 8 0 -2.198901 0.145070 -2.388137 20 1 0 0.871888 -1.307259 -1.948636 21 1 0 0.911017 1.517039 -1.916471 22 8 0 -1.835055 2.466899 -2.368806 23 8 0 -1.900669 -2.170627 -2.449828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498771 0.000000 3 C 2.530561 1.525254 0.000000 4 C 2.723121 2.532172 1.504148 0.000000 5 C 2.388535 2.960154 2.573081 1.363175 0.000000 6 C 1.360541 2.567868 2.961430 2.390237 1.415475 7 H 1.103238 2.179887 3.503468 3.826250 3.392812 8 H 2.218725 1.244448 2.270249 3.371978 3.840877 9 H 3.357053 2.248762 1.239558 2.235053 3.388495 10 H 3.826802 3.506521 2.186237 1.103796 2.133055 11 H 3.376064 4.061023 3.572145 2.167759 1.101121 12 H 2.164968 3.565865 4.062143 3.377812 2.167869 13 H 2.151047 1.126431 2.189436 3.308895 3.742640 14 H 3.310258 2.194501 1.126505 2.157379 3.281094 15 C 2.712192 2.341825 2.982512 3.665533 3.968805 16 C 2.099999 2.413155 2.800864 2.827150 2.743876 17 C 2.883088 2.841141 2.406660 2.053066 2.360197 18 C 3.723840 3.037678 2.332415 2.663678 3.529127 19 O 3.644674 2.780673 2.745120 3.596159 4.335663 20 H 2.036797 2.944539 3.588796 3.409790 2.872369 21 H 3.461777 3.633213 2.965360 2.019715 2.083867 22 O 4.864883 4.038259 3.004284 3.265170 4.327581 23 O 3.308299 3.002420 3.985041 4.816422 5.029098 6 7 8 9 10 6 C 0.000000 7 H 2.129389 0.000000 8 H 3.375395 2.541851 0.000000 9 H 3.838700 4.238074 2.335975 0.000000 10 H 3.395463 4.929841 4.258492 2.569799 0.000000 11 H 2.168213 4.287179 4.913394 4.296540 2.501212 12 H 1.100922 2.496484 4.277106 4.911725 4.290194 13 H 3.273956 2.504884 1.894720 2.985797 4.209820 14 H 3.746946 4.209443 3.012247 1.889027 2.512201 15 C 3.547027 3.002482 1.426954 2.686287 4.474632 16 C 2.379434 2.668183 2.256247 2.859335 3.688632 17 C 2.774069 3.759409 2.927498 2.251166 2.591634 18 C 3.995659 4.553399 2.801944 1.416554 2.911049 19 O 4.355250 4.186269 1.971831 1.876990 4.109589 20 H 2.088331 2.302179 2.922731 3.872715 4.340397 21 H 2.906754 4.400922 3.940969 2.965119 2.249163 22 O 5.047478 5.748286 3.861468 1.924427 3.081813 23 O 4.348687 3.175758 1.877203 3.739385 5.680476 11 12 13 14 15 11 H 0.000000 12 H 2.464298 0.000000 13 H 4.816776 4.180154 0.000000 14 H 4.188553 4.820955 2.318176 0.000000 15 C 4.904302 4.305261 3.247401 3.965577 0.000000 16 C 3.553359 3.062252 3.501319 3.915411 1.505356 17 C 3.028073 3.587522 3.950319 3.484035 2.364363 18 C 4.271696 4.935696 4.014229 3.217707 2.360125 19 O 5.241699 5.270100 3.624032 3.581717 1.454976 20 H 3.535675 2.394017 3.909120 4.656031 2.273964 21 H 2.363628 3.569029 4.692451 3.914274 3.440046 22 O 4.928457 6.003480 4.886613 3.578519 3.540039 23 O 5.982543 4.968339 3.607082 4.841497 1.267121 16 17 18 19 20 16 C 0.000000 17 C 1.410284 0.000000 18 C 2.366141 1.505280 0.000000 19 O 2.395295 2.399184 1.468860 0.000000 20 H 1.094217 2.276322 3.441186 3.425225 0.000000 21 H 2.276504 1.095174 2.274060 3.431669 2.824752 22 O 3.607641 2.543966 1.261363 2.350243 4.663512 23 O 2.550138 3.611582 3.544082 2.335637 2.946807 21 22 23 21 H 0.000000 22 O 2.940705 0.000000 23 O 4.667861 4.638697 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 -1.437934 1.327005 0.348452 2 6 0 -0.432611 0.780721 1.316549 3 6 0 -0.359037 -0.742727 1.326168 4 6 0 -1.308142 -1.393007 0.357252 5 6 0 -2.245214 -0.784269 -0.423505 6 6 0 -2.310761 0.629680 -0.428068 7 1 0 -1.472548 2.429676 0.341160 8 1 0 0.678001 1.252197 1.011749 9 1 0 0.798000 -1.080558 1.036961 10 1 0 -1.237170 -2.494518 0.356763 11 1 0 -2.934013 -1.343468 -1.075672 12 1 0 -3.048561 1.118156 -1.083103 13 1 0 -0.662179 1.169463 2.348549 14 1 0 -0.547762 -1.145854 2.361003 15 6 0 1.187688 1.204682 -0.320226 16 6 0 -0.017093 0.685731 -1.058664 17 6 0 0.029843 -0.723737 -1.048790 18 6 0 1.262276 -1.154171 -0.299323 19 8 0 1.972283 0.061301 0.120279 20 1 0 -0.714777 1.366886 -1.555228 21 1 0 -0.619244 -1.456211 -1.540293 22 8 0 1.804230 -2.273572 -0.088933 23 8 0 1.666756 2.362869 -0.133965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2265172 1.0271567 0.7165930 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 481.7358609570 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=899243. SCF Done: E(RAM1) = 0.146829831281 A.U. after 16 cycles Convg = 0.3332D-08 -V/T = 1.0031 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 -0.021846889 -0.018380563 0.022608489 2 6 -0.009050381 0.001983410 0.027876027 3 6 -0.007642832 -0.005247303 0.030613268 4 6 -0.023663035 0.016758463 0.023989326 5 6 0.018716157 -0.010654702 0.042032183 6 6 0.018906243 0.010154127 0.039259495 7 1 -0.000283325 -0.002683610 0.000432778 8 1 0.002570201 0.013753073 0.103471376 9 1 0.001243529 -0.010961319 0.105398253 10 1 -0.000465979 0.002447681 0.001867532 11 1 -0.001909990 0.002304625 0.000587008 12 1 -0.001717984 -0.002262731 0.000402085 13 1 0.000743686 0.001669900 -0.004568942 14 1 0.001342058 -0.002060918 -0.004546301 15 6 -0.019755283 -0.025542077 -0.073175957 16 6 -0.011847392 0.027277519 -0.057360834 17 6 -0.010780416 -0.026343747 -0.057373821 18 6 -0.016271779 0.025522662 -0.072456638 19 8 0.026163445 -0.001508145 -0.033142643 20 1 0.001129319 0.000400077 -0.034527734 21 1 0.001493034 0.000826037 -0.036692800 22 8 0.024352273 -0.057866885 -0.012118961 23 8 0.028575340 0.060414424 -0.012573187 ------------------------------------------------------------------- Cartesian Forces: Max 0.105398253 RMS 0.030683159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.109799801 RMS 0.021223974 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 --- 0.01141 0.01201 0.01393 0.01433 0.01540 Eigenvalues --- 0.01614 0.01814 0.01900 0.02110 0.02133 Eigenvalues --- 0.02450 0.02785 0.03183 0.03606 0.03737 Eigenvalues --- 0.04099 0.05129 0.06107 0.07259 0.07647 Eigenvalues --- 0.08450 0.10251 0.13366 0.15305 0.15881 Eigenvalues --- 0.15936 0.15973 0.15978 0.15991 0.15993 Eigenvalues --- 0.17424 0.18466 0.19128 0.20216 0.21282 Eigenvalues --- 0.21954 0.22385 0.25166 0.27596 0.28607 Eigenvalues --- 0.29950 0.31000 0.31009 0.32008 0.32788 Eigenvalues --- 0.33326 0.33560 0.33563 0.33686 0.33687 Eigenvalues --- 0.34737 0.34755 0.35500 0.37356 0.41739 Eigenvalues --- 0.45327 0.53475 0.54007 0.55511 0.96948 Eigenvalues --- 1.036941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.29580304D-01 EMin= 1.14067623D-02 Quartic linear search produced a step of 0.55624. Iteration 1 RMS(Cart)= 0.07668257 RMS(Int)= 0.01456564 Iteration 2 RMS(Cart)= 0.01928185 RMS(Int)= 0.00242318 Iteration 3 RMS(Cart)= 0.00017536 RMS(Int)= 0.00242116 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00242116 Iteration 1 RMS(Cart)= 0.00008891 RMS(Int)= 0.00001955 Iteration 2 RMS(Cart)= 0.00001290 RMS(Int)= 0.00002100 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00002187 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00002218 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00002228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83227 -0.01310 0.01197 -0.04619 -0.03420 2.79807 R2 2.57105 0.01371 0.01296 0.01482 0.02775 2.59880 R3 2.08482 0.00268 0.00150 0.00620 0.00769 2.09251 R4 3.96842 0.10508 0.00000 0.00000 0.00000 3.96842 R5 2.88231 -0.01951 0.00237 -0.05351 -0.05080 2.83151 R6 2.35167 -0.02039 0.08332 -0.12702 -0.04363 2.30804 R7 2.12865 -0.00466 0.00063 -0.01421 -0.01358 2.11506 R8 2.84243 -0.01472 0.01572 -0.05386 -0.03815 2.80428 R9 2.34243 -0.02077 0.07973 -0.12816 -0.04892 2.29351 R10 2.12879 -0.00505 0.00068 -0.01540 -0.01472 2.11407 R11 2.57603 0.01379 0.01479 0.01336 0.02814 2.60417 R12 2.08587 0.00243 0.00189 0.00519 0.00707 2.09294 R13 3.87973 0.10980 0.00000 0.00000 0.00000 3.87973 R14 2.67486 -0.01052 -0.02265 -0.00704 -0.02974 2.64512 R15 2.08082 -0.00061 0.00081 -0.00239 -0.00158 2.07924 R16 2.08044 -0.00043 0.00067 -0.00175 -0.00109 2.07936 R17 2.69655 0.09277 0.17427 0.14693 0.32110 3.01765 R18 2.67690 0.09396 0.17040 0.14986 0.31958 2.99648 R19 2.84471 -0.00616 0.00568 -0.01934 -0.01295 2.83176 R20 2.74951 -0.03227 0.03204 -0.10247 -0.07192 2.67758 R21 2.39451 -0.06392 0.03544 -0.10017 -0.06474 2.32978 R22 2.66505 -0.00429 0.04345 -0.03693 0.00831 2.67336 R23 2.06777 -0.00122 0.00261 -0.00557 -0.00296 2.06481 R24 2.84457 -0.00473 0.00552 -0.01540 -0.00946 2.83510 R25 2.06958 -0.00071 0.00328 -0.00475 -0.00147 2.06811 R26 2.77574 -0.03038 0.04167 -0.10628 -0.06642 2.70933 R27 2.38363 -0.06073 0.03147 -0.09353 -0.06206 2.32157 A1 2.22959 0.00709 0.02812 0.00247 0.02530 2.25489 A2 1.97101 -0.00427 -0.01511 -0.00472 -0.02093 1.95008 A3 2.08102 -0.00365 -0.01378 -0.00358 -0.01877 2.06225 A4 1.98284 -0.00087 -0.01507 0.00278 -0.01575 1.96709 A5 1.87793 -0.00089 -0.00320 -0.03990 -0.04359 1.83434 A6 1.90634 0.00100 0.00751 0.01791 0.02641 1.93275 A7 1.91443 -0.00548 0.00444 -0.00858 -0.00352 1.91091 A8 1.92704 0.00673 0.00912 0.02753 0.03730 1.96434 A9 1.84994 -0.00070 -0.00218 -0.00176 -0.00433 1.84561 A10 1.97938 -0.00010 -0.01638 0.00679 -0.01349 1.96589 A11 1.89207 -0.00695 -0.00388 -0.00859 -0.01166 1.88041 A12 1.93387 0.00741 0.01170 0.02904 0.04145 1.97531 A13 1.89744 -0.00047 0.00405 -0.04538 -0.04205 1.85539 A14 1.90850 0.00036 0.00832 0.01622 0.02560 1.93410 A15 1.84749 -0.00049 -0.00311 -0.00054 -0.00400 1.84349 A16 2.22640 0.00697 0.02692 0.00232 0.02338 2.24978 A17 1.97267 -0.00455 -0.01450 -0.00626 -0.02222 1.95045 A18 2.08241 -0.00334 -0.01326 -0.00268 -0.01779 2.06462 A19 2.07117 -0.00783 -0.01318 -0.01619 -0.03277 2.03840 A20 2.14415 0.00090 0.00661 -0.00587 0.00118 2.14533 A21 2.06738 0.00665 0.00633 0.02028 0.02710 2.09447 A22 2.07195 -0.00804 -0.01288 -0.01702 -0.03327 2.03868 A23 2.14374 0.00114 0.00646 -0.00480 0.00216 2.14590 A24 2.06709 0.00666 0.00622 0.02023 0.02702 2.09411 A25 2.13505 0.02041 0.01134 0.01442 0.02503 2.16008 A26 2.14146 0.02013 0.01021 0.01110 0.02033 2.16179 A27 1.75534 -0.00528 -0.07901 0.02552 -0.05435 1.70100 A28 1.50693 0.00404 0.04682 0.00511 0.05422 1.56115 A29 1.53819 0.01660 0.07130 0.04836 0.12169 1.65988 A30 1.88513 0.01156 -0.00144 0.04672 0.04563 1.93076 A31 2.33200 -0.00476 -0.00641 -0.01068 -0.01899 2.31301 A32 2.05998 -0.00887 0.00484 -0.04683 -0.05112 2.00886 A33 1.89069 -0.00903 0.00215 -0.03089 -0.02926 1.86143 A34 2.11567 0.00050 -0.00290 -0.00334 -0.01261 2.10306 A35 2.27384 0.00704 -0.00072 0.02386 0.01588 2.28972 A36 1.89285 -0.00922 0.00284 -0.03244 -0.03098 1.86187 A37 2.27256 0.00710 -0.00114 0.02443 0.01561 2.28817 A38 2.11466 0.00055 -0.00323 -0.00323 -0.01314 2.10153 A39 1.75837 -0.00455 -0.07733 0.02966 -0.04935 1.70902 A40 1.41613 0.00912 0.05978 0.01747 0.07900 1.49513 A41 1.60039 0.01221 0.05928 0.03467 0.09614 1.69653 A42 1.87692 0.01043 -0.00432 0.04641 0.04309 1.92001 A43 2.33034 -0.00359 -0.00717 -0.00740 -0.01663 2.31372 A44 2.07035 -0.00882 0.00873 -0.04929 -0.04972 2.02063 A45 1.87878 -0.00394 0.00057 -0.03087 -0.03105 1.84773 D1 0.07442 0.02138 0.02732 0.14245 0.16965 0.24407 D2 2.19718 0.01325 0.02071 0.10510 0.12686 2.32404 D3 -2.08535 0.01247 0.02030 0.09103 0.11148 -1.97388 D4 -3.12849 0.00512 0.00460 0.02853 0.03325 -3.09524 D5 -1.00573 -0.00301 -0.00201 -0.00882 -0.00954 -1.01527 D6 0.99492 -0.00379 -0.00241 -0.02290 -0.02492 0.97000 D7 -0.07883 -0.02206 -0.02918 -0.14932 -0.17661 -0.25544 D8 3.09402 -0.01318 -0.01759 -0.08879 -0.10588 2.98814 D9 3.12748 -0.00491 -0.00524 -0.02906 -0.03285 3.09463 D10 0.01715 0.00397 0.00635 0.03146 0.03787 0.05502 D11 0.00352 0.00049 0.00164 0.00422 0.00591 0.00943 D12 2.11252 -0.00506 -0.00694 -0.05493 -0.06239 2.05013 D13 -2.15048 -0.00560 -0.00643 -0.04453 -0.05110 -2.20158 D14 -2.09878 0.00615 0.01281 0.05964 0.07331 -2.02546 D15 0.01022 0.00060 0.00423 0.00050 0.00501 0.01523 D16 2.03041 0.00005 0.00474 0.01090 0.01630 2.04671 D17 2.15199 0.00632 0.00766 0.05079 0.05850 2.21050 D18 -2.02220 0.00077 -0.00092 -0.00836 -0.00980 -2.03199 D19 -0.00201 0.00022 -0.00041 0.00204 0.00149 -0.00052 D20 -0.88049 0.00140 0.01393 0.02416 0.03939 -0.84110 D21 1.28437 -0.00367 -0.00398 -0.00355 -0.00831 1.27606 D22 -2.91835 0.00101 0.00789 0.02357 0.03168 -2.88667 D23 -0.08140 -0.02245 -0.03043 -0.15058 -0.18111 -0.26250 D24 3.12407 -0.00514 -0.00670 -0.02676 -0.03377 3.09030 D25 -2.18736 -0.01323 -0.01749 -0.11213 -0.13065 -2.31801 D26 1.01811 0.00408 0.00624 0.01169 0.01668 1.03480 D27 2.08645 -0.01258 -0.02039 -0.09543 -0.11609 1.97036 D28 -0.99127 0.00473 0.00334 0.02840 0.03125 -0.96002 D29 -1.43410 0.00627 0.00651 0.01880 0.02584 -1.40826 D30 0.72489 0.00148 -0.01361 -0.00668 -0.02178 0.70311 D31 2.77352 0.00140 -0.00356 -0.01052 -0.01454 2.75899 D32 0.08407 0.02309 0.03118 0.15526 0.18457 0.26864 D33 -3.09161 0.01371 0.01855 0.09315 0.11138 -2.98023 D34 -3.12495 0.00481 0.00616 0.02446 0.02901 -3.09593 D35 -0.01744 -0.00457 -0.00647 -0.03764 -0.04418 -0.06162 D36 -0.00200 -0.00046 -0.00063 -0.00227 -0.00280 -0.00480 D37 3.10972 -0.00904 -0.01170 -0.06052 -0.07172 3.03800 D38 -3.11103 0.00860 0.01143 0.05755 0.06861 -3.04242 D39 0.00069 0.00003 0.00036 -0.00071 -0.00031 0.00038 D40 0.13707 0.00690 0.00251 0.02860 0.03055 0.16761 D41 -1.74181 -0.00561 -0.00974 -0.01963 -0.02323 -1.76504 D42 2.47766 0.00509 0.00579 0.03213 0.03069 2.50835 D43 0.01092 -0.00709 -0.01379 -0.03320 -0.04577 -0.03485 D44 1.86641 0.00546 0.00595 0.01378 0.01210 1.87851 D45 -2.34486 -0.00593 -0.00898 -0.04266 -0.04459 -2.38944 D46 -1.55035 -0.00117 -0.02025 0.00085 -0.01774 -1.56809 D47 1.66612 0.01721 0.00742 0.12957 0.13626 1.80238 D48 0.01286 0.00356 0.00492 0.02317 0.02874 0.04160 D49 -3.05385 0.02194 0.03259 0.15189 0.18274 -2.87111 D50 3.02961 -0.01798 -0.04147 -0.08945 -0.12957 2.90003 D51 -0.03710 0.00041 -0.01379 0.03927 0.02443 -0.01267 D52 1.71950 -0.01068 -0.07789 -0.00736 -0.08298 1.63652 D53 -0.02472 -0.00632 -0.00928 -0.03545 -0.04507 -0.06979 D54 -3.06400 0.01127 0.02901 0.05517 0.08200 -2.98201 D55 0.00406 0.00057 0.00142 -0.00154 -0.00021 0.00385 D56 -3.05188 0.02228 0.03318 0.15382 0.18858 -2.86330 D57 3.06169 -0.02053 -0.02965 -0.14781 -0.17906 2.88263 D58 0.00575 0.00119 0.00211 0.00755 0.00973 0.01548 D59 1.44680 0.00545 0.03404 0.01396 0.04591 1.49271 D60 -0.01935 -0.00451 -0.00713 -0.02071 -0.02816 -0.04751 D61 -3.04195 0.01692 0.03693 0.09097 0.12664 -2.91532 D62 -1.77122 -0.01348 0.00573 -0.12285 -0.11672 -1.88794 D63 3.04582 -0.02344 -0.03544 -0.15752 -0.19080 2.85502 D64 0.02321 -0.00201 0.00862 -0.04585 -0.03600 -0.01279 D65 -1.69294 0.00992 0.07462 0.00322 0.07433 -1.61861 D66 0.02706 0.00667 0.01008 0.03456 0.04486 0.07192 D67 3.07043 -0.01085 -0.02665 -0.05553 -0.07989 2.99054 Item Value Threshold Converged? Maximum Force 0.087985 0.000450 NO RMS Force 0.016689 0.000300 NO Maximum Displacement 0.329266 0.001800 NO RMS Displacement 0.082914 0.001200 NO Predicted change in Energy=-9.796102D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161970 -1.251550 -0.039030 2 6 0 -1.185944 -0.675240 0.169264 3 6 0 -1.179323 0.823092 0.177972 4 6 0 0.175319 1.389546 -0.037005 5 6 0 1.398995 0.760863 0.043265 6 6 0 1.390688 -0.638844 0.038976 7 1 0 0.131722 -2.357279 -0.089813 8 1 0 -1.851771 -1.074268 -0.773695 9 1 0 -1.858658 1.201313 -0.753938 10 1 0 0.155435 2.496071 -0.079997 11 1 0 2.354419 1.305526 0.009585 12 1 0 2.339852 -1.194276 0.002278 13 1 0 -1.664857 -1.107637 1.083803 14 1 0 -1.652439 1.260176 1.092655 15 6 0 -1.370416 -1.000075 -2.294484 16 6 0 0.047585 -0.593995 -2.030145 17 6 0 0.066558 0.820362 -2.006594 18 6 0 -1.342374 1.273991 -2.251442 19 8 0 -2.189271 0.140688 -2.483659 20 1 0 0.857305 -1.323280 -2.110016 21 1 0 0.896850 1.529995 -2.075417 22 8 0 -1.826741 2.368487 -2.528449 23 8 0 -1.882635 -2.071970 -2.624068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480673 0.000000 3 C 2.479979 1.498372 0.000000 4 C 2.641130 2.481718 1.483962 0.000000 5 C 2.363643 2.959759 2.582584 1.378066 0.000000 6 C 1.375224 2.580180 2.959989 2.365853 1.399739 7 H 1.107308 2.152352 3.450407 3.747451 3.368457 8 H 2.150887 1.221361 2.226618 3.274475 3.821336 9 H 3.257387 2.196884 1.213673 2.164830 3.382577 10 H 3.747851 3.452339 2.155687 1.107539 2.138360 11 H 3.368655 4.059938 3.570494 2.181216 1.100285 12 H 2.179027 3.567705 4.060202 3.370888 2.170130 13 H 2.149131 1.119244 2.187233 3.298239 3.736469 14 H 3.298721 2.194562 1.118716 2.152573 3.265238 15 C 2.738342 2.491907 3.077903 3.632602 4.029343 16 C 2.100000 2.523013 2.896415 2.814846 2.821520 17 C 2.858885 2.922318 2.514866 2.053066 2.445577 18 C 3.679153 3.111878 2.476276 2.687094 3.611658 19 O 3.666452 2.951339 2.927447 3.624506 4.432337 20 H 2.185776 3.128888 3.740275 3.481652 3.045274 21 H 3.524756 3.773550 3.144514 2.166900 2.309226 22 O 4.822535 4.117348 3.183097 3.342733 4.427588 23 O 3.396457 3.199834 4.089922 4.786457 5.090059 6 7 8 9 10 6 C 0.000000 7 H 2.134151 0.000000 8 H 3.370989 2.459280 0.000000 9 H 3.817478 4.131132 2.275677 0.000000 10 H 3.371602 4.853418 4.154204 2.487401 0.000000 11 H 2.170304 4.285604 4.895812 4.282971 2.502190 12 H 1.100348 2.497378 4.264533 4.892668 4.289186 13 H 3.263094 2.483280 1.867177 2.957381 4.201739 14 H 3.738601 4.203266 2.995434 1.859004 2.484142 15 C 3.633073 2.993159 1.596873 2.730892 4.410806 16 C 2.467224 2.623193 2.327419 2.913005 3.655573 17 C 2.840239 3.711563 2.964733 2.328245 2.554931 18 C 4.046551 4.475681 2.820910 1.585669 2.907246 19 O 4.448310 4.166215 2.124617 2.055763 4.101592 20 H 2.317567 2.382613 3.030982 3.948287 4.381899 21 H 3.068940 4.431585 4.003945 3.073623 2.337670 22 O 5.097800 5.667045 3.864240 2.124195 3.152810 23 O 4.456489 3.249844 2.102437 3.769927 5.611865 11 12 13 14 15 11 H 0.000000 12 H 2.499856 0.000000 13 H 4.809561 4.149085 0.000000 14 H 4.150904 4.811616 2.367862 0.000000 15 C 4.949639 4.367942 3.392799 4.081786 0.000000 16 C 3.618032 3.121789 3.590677 4.009976 1.498501 17 C 3.087826 3.641730 4.033054 3.571236 2.337042 18 C 4.333533 4.972965 4.110961 3.358469 2.274645 19 O 5.312083 5.336194 3.815771 3.785691 1.416916 20 H 3.693870 2.583867 4.075326 4.819768 2.258591 21 H 2.553845 3.717623 4.847692 4.075335 3.404370 22 O 5.005357 6.038076 5.015776 3.790927 3.407372 23 O 6.024636 5.049499 3.837405 4.997021 1.232864 16 17 18 19 20 16 C 0.000000 17 C 1.414680 0.000000 18 C 2.338873 1.500273 0.000000 19 O 2.397699 2.403812 1.433714 0.000000 20 H 1.092649 2.287176 3.406523 3.400652 0.000000 21 H 2.287932 1.094395 2.260673 3.408955 2.853758 22 O 3.540863 2.500722 1.228523 2.257548 4.583485 23 O 2.502580 3.542063 3.409720 2.238213 2.886531 21 22 23 21 H 0.000000 22 O 2.885525 0.000000 23 O 4.582653 4.441839 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 -1.425681 1.309224 0.291590 2 6 0 -0.587396 0.762284 1.382703 3 6 0 -0.549194 -0.735593 1.387397 4 6 0 -1.350251 -1.330828 0.289150 5 6 0 -2.302634 -0.734619 -0.508702 6 6 0 -2.339485 0.664634 -0.508851 7 1 0 -1.404777 2.416196 0.274062 8 1 0 0.533922 1.197793 1.171280 9 1 0 0.599509 -1.076816 1.194911 10 1 0 -1.269830 -2.435346 0.274512 11 1 0 -2.945146 -1.302023 -1.198527 12 1 0 -3.011398 1.196955 -1.198730 13 1 0 -0.896762 1.186819 2.371020 14 1 0 -0.834367 -1.180219 2.373556 15 6 0 1.252749 1.144159 -0.253647 16 6 0 0.066722 0.697398 -1.053177 17 6 0 0.082980 -0.717173 -1.046647 18 6 0 1.277042 -1.130301 -0.237722 19 8 0 2.008115 0.028407 0.184726 20 1 0 -0.480956 1.407867 -1.677008 21 1 0 -0.440057 -1.445596 -1.673968 22 8 0 1.852765 -2.206251 -0.095797 23 8 0 1.814216 2.235253 -0.134387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2685617 0.9654646 0.7118243 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 480.0338788604 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=899243. SCF Done: E(RAM1) = 0.439656288771E-01 A.U. after 16 cycles Convg = 0.2671D-08 -V/T = 1.0009 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 -0.004551268 -0.030526835 0.006241378 2 6 -0.017625465 -0.012574491 -0.000287461 3 6 -0.017446457 0.008732790 0.000484441 4 6 -0.005320403 0.029360225 0.007216986 5 6 0.009615741 -0.005882072 0.024566010 6 6 0.009769131 0.006146678 0.022942891 7 1 0.001523630 -0.001625468 -0.001071993 8 1 0.004748690 0.009623088 0.066237123 9 1 0.003842289 -0.006824012 0.065850830 10 1 0.001558047 0.001681618 0.000181165 11 1 -0.002629640 0.002059988 0.000869854 12 1 -0.002599031 -0.001959113 0.000736019 13 1 0.000211679 0.001393623 0.000688318 14 1 0.000638222 -0.002062393 0.001230185 15 6 0.001413259 -0.012629020 -0.058169292 16 6 -0.005028913 0.014823427 -0.020072205 17 6 -0.005230689 -0.014450657 -0.020230749 18 6 0.001214919 0.005331665 -0.058308618 19 8 0.018812282 0.007146490 -0.001196422 20 1 0.001107142 0.003682432 -0.019809536 21 1 0.000663425 -0.003439125 -0.021442308 22 8 0.001052399 -0.005531768 0.000876937 23 8 0.004261011 0.007522931 0.002466447 ------------------------------------------------------------------- Cartesian Forces: Max 0.066237123 RMS 0.018171646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.054708598 RMS 0.010380631 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= -1.03D-01 DEPred=-9.80D-02 R= 1.05D+00 SS= 1.41D+00 RLast= 8.93D-01 DXNew= 8.4853D-01 2.6783D+00 Trust test= 1.05D+00 RLast= 8.93D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01193 0.01217 0.01355 0.01603 0.01628 Eigenvalues --- 0.01635 0.01962 0.02038 0.02117 0.02167 Eigenvalues --- 0.02458 0.02840 0.03459 0.03652 0.04148 Eigenvalues --- 0.04283 0.05137 0.06232 0.07247 0.07778 Eigenvalues --- 0.08728 0.10015 0.11830 0.13105 0.14880 Eigenvalues --- 0.15331 0.15637 0.15748 0.15834 0.15903 Eigenvalues --- 0.16019 0.17510 0.17853 0.19861 0.19998 Eigenvalues --- 0.21517 0.22178 0.22506 0.28443 0.28815 Eigenvalues --- 0.29861 0.31009 0.31048 0.32249 0.32466 Eigenvalues --- 0.33551 0.33561 0.33676 0.33686 0.34359 Eigenvalues --- 0.34727 0.34756 0.35209 0.38015 0.41806 Eigenvalues --- 0.44876 0.52801 0.53534 0.55559 0.96951 Eigenvalues --- 1.074511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.91053497D-02 EMin= 1.19343166D-02 Quartic linear search produced a step of 0.84924. Iteration 1 RMS(Cart)= 0.08470018 RMS(Int)= 0.02412143 Iteration 2 RMS(Cart)= 0.02445679 RMS(Int)= 0.00495131 Iteration 3 RMS(Cart)= 0.00028895 RMS(Int)= 0.00494556 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00494556 Iteration 1 RMS(Cart)= 0.00008701 RMS(Int)= 0.00002936 Iteration 2 RMS(Cart)= 0.00002231 RMS(Int)= 0.00003215 Iteration 3 RMS(Cart)= 0.00000644 RMS(Int)= 0.00003386 Iteration 4 RMS(Cart)= 0.00000187 RMS(Int)= 0.00003442 Iteration 5 RMS(Cart)= 0.00000054 RMS(Int)= 0.00003458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79807 0.00673 -0.02904 0.05129 0.02181 2.81988 R2 2.59880 0.01188 0.02356 0.02046 0.04444 2.64324 R3 2.09251 0.00163 0.00653 0.00298 0.00951 2.10202 R4 3.96842 0.05184 0.00000 0.00000 0.00000 3.96842 R5 2.83151 0.01247 -0.04314 0.08893 0.04412 2.87563 R6 2.30804 -0.02600 -0.03705 -0.08651 -0.12353 2.18450 R7 2.11506 -0.00007 -0.01153 0.00802 -0.00352 2.11155 R8 2.80428 0.00585 -0.03240 0.05036 0.01763 2.82191 R9 2.29351 -0.02335 -0.04154 -0.07164 -0.11392 2.17959 R10 2.11407 -0.00007 -0.01250 0.00871 -0.00379 2.11028 R11 2.60417 0.01160 0.02390 0.01979 0.04422 2.64838 R12 2.09294 0.00165 0.00601 0.00351 0.00951 2.10246 R13 3.87973 0.05471 0.00000 0.00000 0.00000 3.87973 R14 2.64512 0.00492 -0.02525 0.03478 0.01056 2.65568 R15 2.07924 -0.00129 -0.00134 -0.00470 -0.00604 2.07320 R16 2.07936 -0.00128 -0.00092 -0.00496 -0.00588 2.07348 R17 3.01765 0.04760 0.27269 0.08380 0.35684 3.37449 R18 2.99648 0.04937 0.27140 0.09112 0.36178 3.35826 R19 2.83176 0.00059 -0.01100 0.01548 0.00544 2.83719 R20 2.67758 -0.00467 -0.06108 0.03286 -0.03060 2.64698 R21 2.32978 -0.00897 -0.05498 0.03005 -0.02492 2.30485 R22 2.67336 -0.00083 0.00705 0.00709 0.01776 2.69112 R23 2.06481 -0.00019 -0.00252 0.00136 -0.00115 2.06365 R24 2.83510 0.00117 -0.00803 0.01333 0.00641 2.84151 R25 2.06811 -0.00038 -0.00125 -0.00024 -0.00149 2.06661 R26 2.70933 -0.01252 -0.05640 0.00275 -0.05609 2.65324 R27 2.32157 -0.00554 -0.05270 0.03337 -0.01934 2.30224 A1 2.25489 -0.01125 0.02149 -0.09406 -0.09114 2.16375 A2 1.95008 0.00654 -0.01778 0.05442 0.03220 1.98228 A3 2.06225 0.00309 -0.01594 0.02400 0.00448 2.06673 A4 1.96709 0.00369 -0.01337 0.02580 0.00254 1.96964 A5 1.83434 -0.00160 -0.03702 -0.00206 -0.03556 1.79878 A6 1.93275 -0.00121 0.02243 -0.00786 0.01678 1.94953 A7 1.91091 -0.00217 -0.00299 -0.00315 -0.00538 1.90553 A8 1.96434 0.00106 0.03168 -0.00829 0.02494 1.98928 A9 1.84561 -0.00027 -0.00367 -0.00607 -0.01033 1.83528 A10 1.96589 0.00413 -0.01146 0.02584 0.00425 1.97014 A11 1.88041 -0.00205 -0.00990 0.01233 0.00363 1.88403 A12 1.97531 0.00081 0.03520 -0.01625 0.02045 1.99576 A13 1.85539 -0.00176 -0.03571 -0.00943 -0.04209 1.81330 A14 1.93410 -0.00169 0.02174 -0.01047 0.01396 1.94805 A15 1.84349 0.00008 -0.00339 -0.00276 -0.00701 1.83649 A16 2.24978 -0.01109 0.01985 -0.09333 -0.09365 2.15614 A17 1.95045 0.00626 -0.01887 0.05284 0.02760 1.97805 A18 2.06462 0.00296 -0.01511 0.02170 0.00104 2.06566 A19 2.03840 0.00468 -0.02783 0.04427 0.00513 2.04353 A20 2.14533 -0.00541 0.00100 -0.03892 -0.03507 2.11026 A21 2.09447 0.00035 0.02301 -0.00833 0.01714 2.11162 A22 2.03868 0.00479 -0.02825 0.04556 0.00606 2.04474 A23 2.14590 -0.00534 0.00184 -0.03882 -0.03390 2.11200 A24 2.09411 0.00021 0.02294 -0.00925 0.01644 2.11055 A25 2.16008 0.00858 0.02126 -0.00555 0.01543 2.17551 A26 2.16179 0.00838 0.01727 -0.00513 0.01150 2.17329 A27 1.70100 -0.00131 -0.04615 -0.01756 -0.06393 1.63707 A28 1.56115 -0.00103 0.04605 -0.03177 0.01529 1.57644 A29 1.65988 0.00348 0.10334 -0.04335 0.06121 1.72108 A30 1.93076 -0.00392 0.03875 -0.05079 -0.01077 1.92000 A31 2.31301 0.00154 -0.01613 0.02797 0.00871 2.32172 A32 2.00886 0.00192 -0.04341 0.04741 -0.00167 2.00719 A33 1.86143 -0.00082 -0.02485 0.01848 -0.00736 1.85406 A34 2.10306 -0.00050 -0.01071 -0.00716 -0.03612 2.06694 A35 2.28972 -0.00095 0.01348 -0.03414 -0.04044 2.24927 A36 1.86187 0.00016 -0.02631 0.02155 -0.00755 1.85432 A37 2.28817 -0.00163 0.01325 -0.03903 -0.04728 2.24089 A38 2.10153 -0.00102 -0.01116 -0.00865 -0.04019 2.06134 A39 1.70902 -0.00194 -0.04191 -0.02349 -0.06577 1.64325 A40 1.49513 -0.00026 0.06709 -0.03817 0.02966 1.52479 A41 1.69653 0.00332 0.08164 -0.02851 0.05489 1.75142 A42 1.92001 -0.00256 0.03660 -0.04254 -0.00386 1.91615 A43 2.31372 0.00235 -0.01412 0.03202 0.01450 2.32821 A44 2.02063 -0.00028 -0.04222 0.03262 -0.01555 2.00508 A45 1.84773 0.00717 -0.02636 0.05893 0.03147 1.87920 D1 0.24407 0.01113 0.14407 0.10409 0.24586 0.48993 D2 2.32404 0.00949 0.10773 0.11298 0.21891 2.54295 D3 -1.97388 0.00777 0.09467 0.10119 0.19548 -1.77839 D4 -3.09524 0.00194 0.02824 0.01421 0.04118 -3.05407 D5 -1.01527 0.00030 -0.00810 0.02310 0.01423 -1.00105 D6 0.97000 -0.00142 -0.02116 0.01131 -0.00920 0.96079 D7 -0.25544 -0.01146 -0.14998 -0.10535 -0.25256 -0.50800 D8 2.98814 -0.00773 -0.08992 -0.07668 -0.16561 2.82253 D9 3.09463 -0.00196 -0.02790 -0.01230 -0.04065 3.05397 D10 0.05502 0.00177 0.03216 0.01636 0.04630 0.10132 D11 0.00943 -0.00004 0.00502 -0.00426 0.00108 0.01051 D12 2.05013 -0.00114 -0.05298 0.00671 -0.04563 2.00449 D13 -2.20158 -0.00189 -0.04339 0.00193 -0.04007 -2.24165 D14 -2.02546 0.00111 0.06226 -0.01529 0.04682 -1.97864 D15 0.01523 0.00001 0.00426 -0.00432 0.00011 0.01534 D16 2.04671 -0.00074 0.01385 -0.00910 0.00567 2.05238 D17 2.21050 0.00221 0.04968 -0.00062 0.04794 2.25844 D18 -2.03199 0.00111 -0.00832 0.01036 0.00123 -2.03076 D19 -0.00052 0.00036 0.00127 0.00557 0.00680 0.00628 D20 -0.84110 -0.00183 0.03345 -0.00781 0.03022 -0.81088 D21 1.27606 0.00046 -0.00705 0.01993 0.01069 1.28675 D22 -2.88667 0.00038 0.02690 0.00474 0.03142 -2.85525 D23 -0.26250 -0.01114 -0.15380 -0.09860 -0.25005 -0.51256 D24 3.09030 -0.00120 -0.02868 0.00248 -0.02524 3.06506 D25 -2.31801 -0.00981 -0.11096 -0.12192 -0.23092 -2.54893 D26 1.03480 0.00012 0.01417 -0.02083 -0.00610 1.02869 D27 1.97036 -0.00810 -0.09859 -0.10833 -0.20641 1.76395 D28 -0.96002 0.00183 0.02654 -0.00725 0.01840 -0.94162 D29 -1.40826 0.00118 0.02194 -0.00745 0.01627 -1.39199 D30 0.70311 0.00397 -0.01849 0.02439 0.00062 0.70373 D31 2.75899 0.00125 -0.01235 0.00667 -0.00579 2.75319 D32 0.26864 0.01202 0.15674 0.11105 0.26466 0.53330 D33 -2.98023 0.00794 0.09459 0.07888 0.17238 -2.80785 D34 -3.09593 0.00172 0.02464 0.00628 0.03131 -3.06463 D35 -0.06162 -0.00236 -0.03752 -0.02589 -0.06098 -0.12260 D36 -0.00480 -0.00043 -0.00238 -0.00597 -0.00838 -0.01319 D37 3.03800 -0.00440 -0.06091 -0.03569 -0.09837 2.93963 D38 -3.04242 0.00390 0.05826 0.02734 0.08737 -2.95505 D39 0.00038 -0.00007 -0.00027 -0.00239 -0.00262 -0.00224 D40 0.16761 -0.00178 0.02594 -0.03374 -0.00529 0.16232 D41 -1.76504 0.00237 -0.01972 0.02254 0.00615 -1.75888 D42 2.50835 0.00042 0.02607 -0.02074 0.00249 2.51084 D43 -0.03485 0.00091 -0.03887 0.01575 -0.02585 -0.06070 D44 1.87851 -0.00165 0.01028 -0.03110 -0.02528 1.85323 D45 -2.38944 -0.00204 -0.03786 -0.00150 -0.03653 -2.42598 D46 -1.56809 0.00160 -0.01507 0.00637 -0.00785 -1.57595 D47 1.80238 0.01049 0.11572 0.09936 0.21233 2.01472 D48 0.04160 -0.00058 0.02441 -0.04199 -0.01656 0.02504 D49 -2.87111 0.00831 0.15519 0.05100 0.20363 -2.66748 D50 2.90003 -0.00256 -0.11004 0.07426 -0.03408 2.86596 D51 -0.01267 0.00632 0.02075 0.16725 0.18611 0.17344 D52 1.63652 -0.00154 -0.07047 0.03334 -0.03538 1.60114 D53 -0.06979 0.00042 -0.03828 0.06625 0.02754 -0.04225 D54 -2.98201 0.00190 0.06963 -0.02784 0.03940 -2.94261 D55 0.00385 0.00004 -0.00018 -0.00229 -0.00243 0.00142 D56 -2.86330 0.01066 0.16015 0.10757 0.26458 -2.59871 D57 2.88263 -0.01007 -0.15207 -0.10278 -0.25215 2.63048 D58 0.01548 0.00055 0.00826 0.00708 0.01486 0.03034 D59 1.49271 -0.00095 0.03899 -0.01000 0.02779 1.52050 D60 -0.04751 0.00035 -0.02392 0.04482 0.02011 -0.02740 D61 -2.91532 0.00285 0.10754 -0.06037 0.04548 -2.86984 D62 -1.88794 -0.01035 -0.09912 -0.11216 -0.20883 -2.09677 D63 2.85502 -0.00904 -0.16203 -0.05734 -0.21650 2.63852 D64 -0.01279 -0.00655 -0.03057 -0.16253 -0.19113 -0.20392 D65 -1.61861 0.00170 0.06312 -0.03001 0.03041 -1.58820 D66 0.07192 -0.00038 0.03810 -0.06729 -0.02884 0.04308 D67 2.99054 -0.00187 -0.06785 0.02074 -0.04417 2.94637 Item Value Threshold Converged? Maximum Force 0.046289 0.000450 NO RMS Force 0.008091 0.000300 NO Maximum Displacement 0.496621 0.001800 NO RMS Displacement 0.101272 0.001200 NO Predicted change in Energy=-4.928760D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164419 -1.273585 -0.092743 2 6 0 -1.168085 -0.688636 0.237365 3 6 0 -1.159409 0.833025 0.247392 4 6 0 0.176886 1.408259 -0.089267 5 6 0 1.389687 0.762617 0.187071 6 6 0 1.383403 -0.642654 0.176480 7 1 0 0.152083 -2.381572 -0.190313 8 1 0 -1.837839 -1.058890 -0.629037 9 1 0 -1.841539 1.197971 -0.608075 10 1 0 0.173542 2.518570 -0.160093 11 1 0 2.332364 1.323023 0.217236 12 1 0 2.321819 -1.210914 0.196056 13 1 0 -1.603313 -1.146318 1.159129 14 1 0 -1.582110 1.289753 1.174627 15 6 0 -1.390688 -0.994740 -2.356660 16 6 0 0.030347 -0.599070 -2.076943 17 6 0 0.049837 0.824682 -2.053541 18 6 0 -1.362136 1.269084 -2.317827 19 8 0 -2.181811 0.148535 -2.527143 20 1 0 0.827410 -1.290902 -2.357312 21 1 0 0.863565 1.497570 -2.338217 22 8 0 -1.857958 2.334249 -2.640029 23 8 0 -1.908207 -2.038358 -2.718110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492215 0.000000 3 C 2.511179 1.521719 0.000000 4 C 2.681876 2.512490 1.493291 0.000000 5 C 2.392842 2.941235 2.550781 1.401465 0.000000 6 C 1.398742 2.552629 2.940842 2.394275 1.405324 7 H 1.112342 2.189014 3.499318 3.791259 3.400000 8 H 2.083925 1.155989 2.192655 3.230680 3.794844 9 H 3.224597 2.174303 1.153390 2.094617 3.355981 10 H 3.792765 3.499158 2.187205 1.112573 2.164002 11 H 3.396829 4.037366 3.526115 2.178829 1.097090 12 H 2.177546 3.529010 4.037235 3.397384 2.182607 13 H 2.169852 1.117383 2.223986 3.354619 3.680622 14 H 3.350716 2.227982 1.116711 2.169225 3.175645 15 C 2.760695 2.621491 3.189874 3.656879 4.158047 16 C 2.100000 2.607735 2.978078 2.828729 2.971154 17 C 2.874123 3.003617 2.599353 2.053066 2.611397 18 C 3.707632 3.224799 2.609903 2.711907 3.755469 19 O 3.667905 3.061209 3.035107 3.618508 4.527654 20 H 2.359688 3.328223 3.904227 3.585063 3.317676 21 H 3.634593 3.942172 3.349540 2.353144 2.682171 22 O 4.857484 4.230031 3.328490 3.391819 4.583636 23 O 3.431211 3.332321 4.195204 4.810156 5.211683 6 7 8 9 10 6 C 0.000000 7 H 2.162065 0.000000 8 H 3.346418 2.429353 0.000000 9 H 3.795218 4.118516 2.256961 0.000000 10 H 3.401527 4.900282 4.130833 2.450555 0.000000 11 H 2.183134 4.317840 4.876503 4.256553 2.496442 12 H 1.097236 2.495491 4.243424 4.876772 4.318679 13 H 3.184298 2.535401 1.805598 2.945412 4.281234 14 H 3.677603 4.283586 2.972327 1.803816 2.524635 15 C 3.773109 2.999417 1.785704 2.840563 4.428891 16 C 2.628798 2.598366 2.407900 2.981759 3.662582 17 C 2.984036 3.709735 3.023305 2.409569 2.543562 18 C 4.173044 4.488481 2.915093 1.777115 2.928368 19 O 4.543822 4.160442 2.275741 2.213577 4.094836 20 H 2.673846 2.518236 3.185014 4.046925 4.446053 21 H 3.342827 4.490817 4.093210 3.225018 2.502559 22 O 5.225046 5.681579 3.944349 2.328141 3.211083 23 O 4.600146 3.279077 2.308362 3.864003 5.625187 11 12 13 14 15 11 H 0.000000 12 H 2.534047 0.000000 13 H 4.740714 4.042072 0.000000 14 H 4.029990 4.738312 2.436213 0.000000 15 C 5.085085 4.510632 3.525472 4.210171 0.000000 16 C 3.775843 3.285076 3.666127 4.091501 1.501378 17 C 3.258022 3.790283 4.115701 3.647001 2.340361 18 C 4.480936 5.103090 4.240466 3.499436 2.264337 19 O 5.411914 5.435679 3.949671 3.919837 1.400721 20 H 3.965575 2.959619 4.277227 4.994012 2.237783 21 H 2.952657 3.985591 5.030613 4.285393 3.360596 22 O 5.171591 6.171070 5.158759 3.964678 3.373546 23 O 6.156101 5.202898 3.990197 5.131867 1.219676 16 17 18 19 20 16 C 0.000000 17 C 1.424078 0.000000 18 C 2.342442 1.503665 0.000000 19 O 2.378074 2.379438 1.404034 0.000000 20 H 1.092038 2.274333 3.368857 3.340095 0.000000 21 H 2.271215 1.093605 2.237491 3.336151 2.788771 22 O 3.533713 2.502488 1.218290 2.212458 4.520271 23 O 2.498126 3.531655 3.376032 2.212200 2.858753 21 22 23 21 H 0.000000 22 O 2.863182 0.000000 23 O 4.508861 4.373593 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 -1.418375 1.329127 0.187033 2 6 0 -0.733534 0.771748 1.389957 3 6 0 -0.694230 -0.749452 1.395810 4 6 0 -1.336788 -1.351506 0.189756 5 6 0 -2.386357 -0.744228 -0.512897 6 6 0 -2.422857 0.660602 -0.520475 7 1 0 -1.376802 2.439001 0.125736 8 1 0 0.343639 1.179089 1.289548 9 1 0 0.408742 -1.076794 1.314513 10 1 0 -1.244310 -2.459439 0.147924 11 1 0 -3.030291 -1.329588 -1.180961 12 1 0 -3.095113 1.203582 -1.196618 13 1 0 -1.128239 1.219412 2.334600 14 1 0 -1.069885 -1.216100 2.338236 15 6 0 1.306714 1.142857 -0.213752 16 6 0 0.148992 0.703938 -1.062967 17 6 0 0.167765 -0.720000 -1.056278 18 6 0 1.337035 -1.121237 -0.200226 19 8 0 2.009139 0.024819 0.253804 20 1 0 -0.211760 1.380970 -1.840163 21 1 0 -0.154039 -1.407202 -1.843785 22 8 0 1.946995 -2.165446 -0.052548 23 8 0 1.887347 2.207625 -0.084356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2740270 0.9138745 0.6871151 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.9716289631 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=899243. SCF Done: E(RAM1) = -0.132823362742E-01 A.U. after 16 cycles Convg = 0.3569D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002478223 -0.007893173 -0.005771244 2 6 -0.002760358 -0.000262493 -0.003892638 3 6 -0.004259871 -0.002446257 -0.004398571 4 6 -0.002231383 0.008722092 -0.005728049 5 6 -0.000465687 -0.026292471 0.000468261 6 6 -0.000432284 0.026652850 0.001767368 7 1 0.000716174 0.004687555 -0.002255904 8 1 -0.007033313 0.004102488 0.029938502 9 1 -0.007156726 -0.002435659 0.029804636 10 1 0.000898236 -0.004276984 -0.001765181 11 1 0.000110219 0.000472502 0.002660222 12 1 0.000061340 -0.000513272 0.002583796 13 1 0.003136716 0.004316850 0.003910059 14 1 0.003091278 -0.004700436 0.004262086 15 6 0.018000898 -0.000688933 -0.038476793 16 6 -0.001950996 -0.006046280 0.011660614 17 6 -0.001040493 0.005915313 0.013403338 18 6 0.017107599 -0.001681710 -0.039317131 19 8 -0.006625699 0.000945368 0.004014878 20 1 0.001974277 0.004039741 -0.005633291 21 1 0.001617099 -0.004012379 -0.005297853 22 8 -0.005001653 0.013783388 0.004146647 23 8 -0.005277147 -0.012388101 0.003916246 ------------------------------------------------------------------- Cartesian Forces: Max 0.039317131 RMS 0.011020340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028091940 RMS 0.004851878 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= -5.72D-02 DEPred=-4.93D-02 R= 1.16D+00 SS= 1.41D+00 RLast= 1.13D+00 DXNew= 1.4270D+00 3.3982D+00 Trust test= 1.16D+00 RLast= 1.13D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01260 0.01276 0.01303 0.01699 0.01729 Eigenvalues --- 0.01934 0.02109 0.02178 0.02276 0.02438 Eigenvalues --- 0.02511 0.02829 0.03334 0.03596 0.04230 Eigenvalues --- 0.04341 0.05450 0.05880 0.07019 0.07241 Eigenvalues --- 0.07922 0.09073 0.09794 0.12036 0.13369 Eigenvalues --- 0.13863 0.14660 0.15022 0.15638 0.15683 Eigenvalues --- 0.15848 0.17603 0.17697 0.19370 0.20101 Eigenvalues --- 0.20779 0.22057 0.22821 0.28464 0.28982 Eigenvalues --- 0.29929 0.31009 0.31049 0.31902 0.32228 Eigenvalues --- 0.33561 0.33596 0.33673 0.33686 0.34133 Eigenvalues --- 0.34729 0.34756 0.35237 0.39891 0.42082 Eigenvalues --- 0.45392 0.51874 0.53706 0.55672 0.96948 Eigenvalues --- 1.087471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.44465425D-02 EMin= 1.25953347D-02 Quartic linear search produced a step of 0.61890. Iteration 1 RMS(Cart)= 0.07726762 RMS(Int)= 0.02484794 Iteration 2 RMS(Cart)= 0.02894447 RMS(Int)= 0.00420113 Iteration 3 RMS(Cart)= 0.00035674 RMS(Int)= 0.00419572 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00419572 Iteration 1 RMS(Cart)= 0.00014292 RMS(Int)= 0.00005290 Iteration 2 RMS(Cart)= 0.00004037 RMS(Int)= 0.00005801 Iteration 3 RMS(Cart)= 0.00001142 RMS(Int)= 0.00006108 Iteration 4 RMS(Cart)= 0.00000323 RMS(Int)= 0.00006206 Iteration 5 RMS(Cart)= 0.00000091 RMS(Int)= 0.00006234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81988 -0.00099 0.01350 -0.01758 -0.00486 2.81502 R2 2.64324 0.00208 0.02751 0.00649 0.03426 2.67750 R3 2.10202 -0.00448 0.00589 -0.01885 -0.01296 2.08906 R4 3.96842 -0.00076 0.00000 0.00000 0.00000 3.96842 R5 2.87563 -0.00518 0.02730 -0.05832 -0.03414 2.84149 R6 2.18450 -0.00432 -0.07645 0.00519 -0.07161 2.11289 R7 2.11155 0.00024 -0.00218 -0.00215 -0.00433 2.10722 R8 2.82191 -0.00030 0.01091 -0.01414 -0.00344 2.81847 R9 2.17959 -0.00379 -0.07050 0.00250 -0.06884 2.11076 R10 2.11028 0.00045 -0.00235 -0.00145 -0.00379 2.10649 R11 2.64838 0.00180 0.02737 0.00628 0.03459 2.68298 R12 2.10246 -0.00416 0.00589 -0.01759 -0.01171 2.09075 R13 3.87973 -0.00034 0.00000 0.00000 0.00000 3.87973 R14 2.65568 -0.02263 0.00653 -0.10088 -0.09303 2.56265 R15 2.07320 0.00041 -0.00374 0.00271 -0.00103 2.07217 R16 2.07348 0.00036 -0.00364 0.00261 -0.00103 2.07245 R17 3.37449 0.02757 0.22085 0.18219 0.40382 3.77831 R18 3.35826 0.02809 0.22390 0.18066 0.40366 3.76192 R19 2.83719 0.00140 0.00337 0.00159 0.00570 2.84289 R20 2.64698 0.00915 -0.01894 0.02676 0.00688 2.65386 R21 2.30485 0.01168 -0.01542 0.01286 -0.00256 2.30229 R22 2.69112 0.00276 0.01099 0.01694 0.03076 2.72188 R23 2.06365 0.00033 -0.00071 0.00103 0.00032 2.06397 R24 2.84151 0.00201 0.00397 0.00555 0.01032 2.85184 R25 2.06661 0.00011 -0.00092 0.00075 -0.00018 2.06644 R26 2.65324 0.00796 -0.03471 0.03127 -0.00413 2.64911 R27 2.30224 0.01299 -0.01197 0.01353 0.00156 2.30379 A1 2.16375 -0.00572 -0.05640 -0.00915 -0.08123 2.08252 A2 1.98228 0.00332 0.01993 0.00880 0.02486 2.00713 A3 2.06673 0.00162 0.00278 0.00448 0.00566 2.07239 A4 1.96964 0.00059 0.00157 0.00174 -0.00420 1.96543 A5 1.79878 -0.00197 -0.02201 0.01146 -0.00612 1.79265 A6 1.94953 0.00110 0.01038 -0.00281 0.00914 1.95867 A7 1.90553 0.00241 -0.00333 -0.00528 -0.00930 1.89623 A8 1.98928 -0.00375 0.01543 -0.04054 -0.02349 1.96579 A9 1.83528 0.00203 -0.00639 0.04433 0.03812 1.87341 A10 1.97014 0.00108 0.00263 0.00558 0.00012 1.97026 A11 1.88403 0.00288 0.00224 0.00230 0.00470 1.88874 A12 1.99576 -0.00394 0.01266 -0.04175 -0.02763 1.96813 A13 1.81330 -0.00257 -0.02605 -0.00346 -0.02521 1.78809 A14 1.94805 0.00082 0.00864 -0.00347 0.00778 1.95584 A15 1.83649 0.00209 -0.00434 0.04867 0.04386 1.88035 A16 2.15614 -0.00597 -0.05796 -0.01037 -0.08496 2.07118 A17 1.97805 0.00362 0.01708 0.01070 0.02183 1.99988 A18 2.06566 0.00139 0.00064 0.00323 0.00006 2.06572 A19 2.04353 0.00403 0.00317 0.00878 0.00241 2.04593 A20 2.11026 -0.00180 -0.02170 0.00450 -0.01361 2.09665 A21 2.11162 -0.00196 0.01061 -0.00315 0.01078 2.12240 A22 2.04474 0.00426 0.00375 0.00971 0.00335 2.04809 A23 2.11200 -0.00195 -0.02098 0.00255 -0.01440 2.09759 A24 2.11055 -0.00210 0.01018 -0.00433 0.00954 2.12009 A25 2.17551 -0.00365 0.00955 -0.01447 -0.00590 2.16961 A26 2.17329 -0.00449 0.00712 -0.02549 -0.01873 2.15456 A27 1.63707 -0.00190 -0.03956 -0.03420 -0.07328 1.56379 A28 1.57644 -0.00224 0.00946 -0.03702 -0.02680 1.54964 A29 1.72108 -0.00061 0.03788 -0.04760 -0.01026 1.71083 A30 1.92000 -0.00267 -0.00666 0.00174 -0.00618 1.91382 A31 2.32172 0.00126 0.00539 0.01068 0.01227 2.33399 A32 2.00719 0.00265 -0.00104 0.02162 0.01818 2.02536 A33 1.85406 0.00228 -0.00456 0.00539 0.00099 1.85506 A34 2.06694 0.00112 -0.02235 0.01587 -0.02203 2.04492 A35 2.24927 -0.00379 -0.02503 -0.02775 -0.06655 2.18273 A36 1.85432 0.00197 -0.00468 0.00110 -0.00625 1.84806 A37 2.24089 -0.00374 -0.02926 -0.03042 -0.07547 2.16542 A38 2.06134 0.00110 -0.02487 0.01343 -0.03037 2.03097 A39 1.64325 -0.00158 -0.04071 -0.03060 -0.07129 1.57196 A40 1.52479 -0.00220 0.01835 -0.03173 -0.01204 1.51275 A41 1.75142 -0.00107 0.03397 -0.05823 -0.02467 1.72675 A42 1.91615 -0.00240 -0.00239 0.00174 -0.00089 1.91526 A43 2.32821 0.00064 0.00897 0.00346 0.00772 2.33594 A44 2.00508 0.00304 -0.00963 0.03007 0.01762 2.02270 A45 1.87920 0.00095 0.01947 -0.00655 0.01211 1.89130 D1 0.48993 0.00049 0.15216 -0.00856 0.14076 0.63070 D2 2.54295 0.00246 0.13548 -0.00715 0.12417 2.66713 D3 -1.77839 0.00422 0.12098 0.04885 0.16897 -1.60942 D4 -3.05407 -0.00104 0.02548 0.00416 0.02833 -3.02574 D5 -1.00105 0.00094 0.00880 0.00558 0.01174 -0.98931 D6 0.96079 0.00270 -0.00570 0.06158 0.05654 1.01733 D7 -0.50800 -0.00165 -0.15631 0.00314 -0.15176 -0.65976 D8 2.82253 -0.00271 -0.10249 -0.04302 -0.14424 2.67829 D9 3.05397 -0.00030 -0.02516 -0.01086 -0.03817 3.01580 D10 0.10132 -0.00136 0.02866 -0.05701 -0.03065 0.07067 D11 0.01051 0.00006 0.00067 0.00095 0.00212 0.01263 D12 2.00449 -0.00072 -0.02824 0.00119 -0.02554 1.97895 D13 -2.24165 0.00148 -0.02480 0.03874 0.01562 -2.22603 D14 -1.97864 0.00065 0.02898 -0.01082 0.01756 -1.96108 D15 0.01534 -0.00013 0.00007 -0.01059 -0.01010 0.00524 D16 2.05238 0.00207 0.00351 0.02697 0.03106 2.08345 D17 2.25844 -0.00121 0.02967 -0.03787 -0.00942 2.24902 D18 -2.03076 -0.00199 0.00076 -0.03763 -0.03709 -2.06785 D19 0.00628 0.00021 0.00421 -0.00008 0.00408 0.01036 D20 -0.81088 0.00220 0.01870 0.03809 0.06050 -0.75038 D21 1.28675 0.00297 0.00661 0.04378 0.04815 1.33490 D22 -2.85525 0.00100 0.01944 0.01865 0.03730 -2.81796 D23 -0.51256 -0.00039 -0.15476 0.01085 -0.14117 -0.65373 D24 3.06506 0.00139 -0.01562 0.00068 -0.01383 3.05123 D25 -2.54893 -0.00281 -0.14291 0.00745 -0.13198 -2.68091 D26 1.02869 -0.00103 -0.00378 -0.00271 -0.00464 1.02405 D27 1.76395 -0.00421 -0.12775 -0.04568 -0.17264 1.59131 D28 -0.94162 -0.00243 0.01139 -0.05584 -0.04530 -0.98691 D29 -1.39199 -0.00166 0.01007 -0.01700 -0.00490 -1.39689 D30 0.70373 -0.00039 0.00038 -0.01128 -0.01548 0.68825 D31 2.75319 0.00028 -0.00359 0.00378 0.00020 2.75339 D32 0.53330 0.00129 0.16380 -0.01355 0.14826 0.68157 D33 -2.80785 0.00257 0.10668 0.04223 0.14727 -2.66058 D34 -3.06463 -0.00018 0.01938 -0.00144 0.02003 -3.04460 D35 -0.12260 0.00109 -0.03774 0.05435 0.01903 -0.10356 D36 -0.01319 0.00003 -0.00519 0.00583 0.00064 -0.01254 D37 2.93963 0.00111 -0.06088 0.05273 -0.00973 2.92990 D38 -2.95505 -0.00126 0.05407 -0.05093 0.00463 -2.95042 D39 -0.00224 -0.00019 -0.00162 -0.00403 -0.00575 -0.00798 D40 0.16232 -0.00154 -0.00327 -0.02110 -0.02170 0.14062 D41 -1.75888 0.00136 0.00381 -0.01912 -0.01456 -1.77344 D42 2.51084 -0.00091 0.00154 -0.03103 -0.02808 2.48276 D43 -0.06070 0.00126 -0.01600 0.02277 0.00454 -0.05616 D44 1.85323 -0.00124 -0.01564 0.02330 0.00640 1.85963 D45 -2.42598 0.00143 -0.02261 0.04621 0.02176 -2.40422 D46 -1.57595 0.00199 -0.00486 0.02451 0.01831 -1.55763 D47 2.01472 0.00380 0.13141 0.04500 0.17408 2.18880 D48 0.02504 -0.00130 -0.01025 -0.02738 -0.03685 -0.01180 D49 -2.66748 0.00050 0.12603 -0.00690 0.11892 -2.54856 D50 2.86596 0.00431 -0.02109 0.12172 0.10125 2.96721 D51 0.17344 0.00612 0.11518 0.14220 0.25701 0.43045 D52 1.60114 -0.00035 -0.02189 0.01362 -0.00704 1.59411 D53 -0.04225 0.00257 0.01704 0.06351 0.08056 0.03831 D54 -2.94261 -0.00186 0.02439 -0.05477 -0.03012 -2.97273 D55 0.00142 -0.00042 -0.00150 -0.01731 -0.01875 -0.01733 D56 -2.59871 0.00014 0.16375 0.00718 0.16272 -2.43600 D57 2.63048 -0.00048 -0.15605 -0.02381 -0.17248 2.45799 D58 0.03034 0.00009 0.00920 0.00068 0.00898 0.03932 D59 1.52050 -0.00105 0.01720 0.01244 0.03066 1.55116 D60 -0.02740 0.00202 0.01245 0.05708 0.06902 0.04162 D61 -2.86984 -0.00394 0.02815 -0.10076 -0.07320 -2.94304 D62 -2.09677 -0.00336 -0.12924 -0.02465 -0.15181 -2.24858 D63 2.63852 -0.00029 -0.13399 0.01999 -0.11345 2.52507 D64 -0.20392 -0.00625 -0.11829 -0.13785 -0.25568 -0.45960 D65 -1.58820 -0.00043 0.01882 -0.03056 -0.01251 -1.60071 D66 0.04308 -0.00284 -0.01785 -0.07447 -0.09261 -0.04953 D67 2.94637 0.00166 -0.02734 0.04725 0.02006 2.96643 Item Value Threshold Converged? Maximum Force 0.028075 0.000450 NO RMS Force 0.004887 0.000300 NO Maximum Displacement 0.342316 0.001800 NO RMS Displacement 0.081947 0.001200 NO Predicted change in Energy=-2.085818D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161143 -1.252971 -0.135135 2 6 0 -1.146875 -0.681253 0.290619 3 6 0 -1.143124 0.822317 0.305823 4 6 0 0.161318 1.403518 -0.124424 5 6 0 1.359935 0.750447 0.266169 6 6 0 1.360404 -0.605580 0.252397 7 1 0 0.169377 -2.349997 -0.271381 8 1 0 -1.840937 -1.028879 -0.514097 9 1 0 -1.840649 1.181292 -0.489290 10 1 0 0.167833 2.506541 -0.210273 11 1 0 2.287333 1.324286 0.380408 12 1 0 2.290478 -1.178824 0.347736 13 1 0 -1.505934 -1.119182 1.251206 14 1 0 -1.489558 1.244729 1.277480 15 6 0 -1.406017 -1.004823 -2.465470 16 6 0 0.011847 -0.626685 -2.134002 17 6 0 0.045667 0.812511 -2.087181 18 6 0 -1.354106 1.269578 -2.417618 19 8 0 -2.186442 0.155554 -2.594667 20 1 0 0.804406 -1.260074 -2.538457 21 1 0 0.862096 1.419445 -2.488235 22 8 0 -1.847488 2.351091 -2.688069 23 8 0 -1.948441 -2.051341 -2.773495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489644 0.000000 3 C 2.490458 1.503652 0.000000 4 C 2.656511 2.495977 1.491468 0.000000 5 C 2.368930 2.886946 2.504405 1.419770 0.000000 6 C 1.416871 2.508712 2.882603 2.369869 1.356097 7 H 1.105485 2.198425 3.481294 3.756400 3.364393 8 H 2.049916 1.118094 2.141528 3.174497 3.744382 9 H 3.171472 2.135100 1.116964 2.047042 3.316637 10 H 3.760269 3.484448 2.195808 1.106377 2.175309 11 H 3.380639 3.977943 3.467791 2.186566 1.096544 12 H 2.184658 3.473648 3.974412 3.380052 2.143513 13 H 2.172323 1.115093 2.189703 3.322063 3.560760 14 H 3.310408 2.191058 1.114704 2.171622 3.063768 15 C 2.819226 2.787091 3.329808 3.706366 4.265362 16 C 2.099999 2.687825 3.063710 2.860502 3.078092 17 C 2.844299 3.050806 2.672039 2.053066 2.696184 18 C 3.724105 3.344134 2.767975 2.751943 3.852041 19 O 3.680272 3.178965 3.153717 3.629255 4.595113 20 H 2.487930 3.485140 4.027302 3.651827 3.495244 21 H 3.629080 4.021309 3.490592 2.465552 2.877871 22 O 4.851942 4.307964 3.434628 3.391972 4.645121 23 O 3.471122 3.450861 4.288199 4.837842 5.294801 6 7 8 9 10 6 C 0.000000 7 H 2.176208 0.000000 8 H 3.318928 2.417773 0.000000 9 H 3.740288 4.069114 2.210310 0.000000 10 H 3.364756 4.856923 4.077580 2.422423 0.000000 11 H 2.144753 4.290795 4.835301 4.221025 2.497781 12 H 1.096693 2.500804 4.223012 4.830835 4.289395 13 H 3.078523 2.576790 1.799076 2.904055 4.252444 14 H 3.549186 4.251246 2.915906 1.802434 2.559790 15 C 3.898626 3.017514 1.999398 2.978807 4.460111 16 C 2.741160 2.542436 2.493725 3.066855 3.679968 17 C 3.035316 3.648821 3.069949 2.499488 2.531292 18 C 4.244262 4.475339 3.023789 1.990720 2.952752 19 O 4.611423 4.150341 2.418890 2.367345 4.093297 20 H 2.919994 2.594384 3.339061 4.141940 4.473594 21 H 3.443850 4.427527 4.147035 3.370064 2.617802 22 O 5.261067 5.657593 4.018756 2.490604 3.197680 23 O 4.711126 3.291645 2.482310 3.959688 5.641188 11 12 13 14 15 11 H 0.000000 12 H 2.503325 0.000000 13 H 4.595400 3.902891 0.000000 14 H 3.882779 4.585488 2.364113 0.000000 15 C 5.211968 4.648493 3.719777 4.367739 0.000000 16 C 3.912337 3.414095 3.742439 4.170686 1.504393 17 C 3.372829 3.864377 4.157370 3.723530 2.356522 18 C 4.592604 5.188915 4.380581 3.697663 2.275496 19 O 5.498333 5.520970 4.108379 4.082337 1.404361 20 H 4.171062 3.247326 4.440616 5.108589 2.226309 21 H 3.204601 4.102927 5.102510 4.443131 3.319930 22 O 5.250393 6.228899 5.260926 4.132522 3.392139 23 O 6.267674 5.335898 4.154871 5.242619 1.218319 16 17 18 19 20 16 C 0.000000 17 C 1.440354 0.000000 18 C 2.354161 1.509126 0.000000 19 O 2.378358 2.381480 1.401848 0.000000 20 H 1.092206 2.252763 3.327598 3.309431 0.000000 21 H 2.243892 1.093513 2.222386 3.301868 2.680610 22 O 3.554050 2.512436 1.219115 2.223510 4.482794 23 O 2.506257 3.556563 3.392401 2.226883 2.873937 21 22 23 21 H 0.000000 22 O 2.872237 0.000000 23 O 4.475137 4.404418 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 -1.381823 1.336779 0.108953 2 6 0 -0.848911 0.779170 1.383361 3 6 0 -0.841005 -0.724391 1.397935 4 6 0 -1.351379 -1.319481 0.129131 5 6 0 -2.435655 -0.685462 -0.532769 6 6 0 -2.445240 0.670505 -0.548882 7 1 0 -1.299480 2.434632 0.008769 8 1 0 0.208574 1.142269 1.387608 9 1 0 0.221715 -1.067838 1.414601 10 1 0 -1.274211 -2.421787 0.074019 11 1 0 -3.115836 -1.272443 -1.161431 12 1 0 -3.129489 1.230583 -1.197613 13 1 0 -1.353266 1.214299 2.277632 14 1 0 -1.349438 -1.149754 2.294109 15 6 0 1.411566 1.127707 -0.209322 16 6 0 0.245073 0.728190 -1.071227 17 6 0 0.208478 -0.711651 -1.059343 18 6 0 1.374620 -1.147487 -0.206335 19 8 0 2.033053 -0.021156 0.306523 20 1 0 0.029444 1.354142 -1.939905 21 1 0 -0.007152 -1.326218 -1.937740 22 8 0 1.916227 -2.220204 -0.000951 23 8 0 1.982570 2.183715 -0.001705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2699850 0.8789782 0.6684303 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 472.9258063519 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=899243. SCF Done: E(RAM1) = -0.369267613087E-01 A.U. after 15 cycles Convg = 0.5218D-08 -V/T = 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003608105 -0.006821343 -0.023827035 2 6 0.001979351 -0.008441566 -0.001820379 3 6 0.001056211 0.008368773 -0.002192132 4 6 -0.001746840 0.003782968 -0.022389185 5 6 0.006922103 0.013586404 -0.006119628 6 6 0.006683039 -0.013540307 -0.006030076 7 1 0.000612994 0.001234547 -0.001296676 8 1 -0.017911731 -0.003235011 0.009086319 9 1 -0.019144770 0.003640053 0.009459446 10 1 0.000570945 -0.001517545 -0.002782728 11 1 0.001204936 0.002509954 0.003549563 12 1 0.001095513 -0.002719296 0.003668180 13 1 0.002504092 0.000384489 0.004344450 14 1 0.002218031 -0.000611459 0.004223414 15 6 0.017953079 0.005123914 -0.017368598 16 6 -0.004034208 -0.012874662 0.032148826 17 6 -0.006750077 0.016291357 0.026434131 18 6 0.017118206 -0.003033782 -0.018026719 19 8 -0.004687903 -0.001568161 0.000719468 20 1 0.002407443 0.001165529 0.000406895 21 1 0.002833009 -0.000795976 0.000856387 22 8 -0.002827137 0.005498538 0.003771098 23 8 -0.004448180 -0.006427416 0.003184978 ------------------------------------------------------------------- Cartesian Forces: Max 0.032148826 RMS 0.009698855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031549684 RMS 0.005709788 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= -2.36D-02 DEPred=-2.09D-02 R= 1.13D+00 SS= 1.41D+00 RLast= 9.72D-01 DXNew= 2.4000D+00 2.9170D+00 Trust test= 1.13D+00 RLast= 9.72D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01188 0.01288 0.01378 0.01759 0.01861 Eigenvalues --- 0.01891 0.02141 0.02308 0.02396 0.02472 Eigenvalues --- 0.02661 0.02942 0.03239 0.03759 0.04187 Eigenvalues --- 0.04311 0.05031 0.05711 0.06425 0.07195 Eigenvalues --- 0.07787 0.09042 0.09486 0.10646 0.12742 Eigenvalues --- 0.12926 0.13727 0.14577 0.15595 0.15626 Eigenvalues --- 0.15874 0.17726 0.18023 0.18876 0.20662 Eigenvalues --- 0.20844 0.21834 0.22757 0.28540 0.29108 Eigenvalues --- 0.30076 0.31009 0.31051 0.31402 0.32447 Eigenvalues --- 0.33545 0.33561 0.33667 0.33686 0.34265 Eigenvalues --- 0.34737 0.34756 0.36077 0.42170 0.45133 Eigenvalues --- 0.47331 0.51148 0.54183 0.56685 0.96961 Eigenvalues --- 1.078251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.59952441D-02 EMin= 1.18808802D-02 Quartic linear search produced a step of 0.26741. Iteration 1 RMS(Cart)= 0.06123697 RMS(Int)= 0.01157586 Iteration 2 RMS(Cart)= 0.01631248 RMS(Int)= 0.00103677 Iteration 3 RMS(Cart)= 0.00016207 RMS(Int)= 0.00103418 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00103418 Iteration 1 RMS(Cart)= 0.00012918 RMS(Int)= 0.00004410 Iteration 2 RMS(Cart)= 0.00003311 RMS(Int)= 0.00004821 Iteration 3 RMS(Cart)= 0.00000902 RMS(Int)= 0.00005059 Iteration 4 RMS(Cart)= 0.00000246 RMS(Int)= 0.00005131 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00005151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81502 0.00852 -0.00130 0.01924 0.01806 2.83308 R2 2.67750 0.00891 0.00916 0.03078 0.04024 2.71774 R3 2.08906 -0.00106 -0.00347 -0.00253 -0.00600 2.08307 R4 3.96842 -0.02877 0.00000 0.00000 0.00000 3.96843 R5 2.84149 0.01566 -0.00913 0.04218 0.03269 2.87418 R6 2.11289 0.00883 -0.01915 0.00703 -0.01215 2.10074 R7 2.10722 0.00279 -0.00116 0.00620 0.00504 2.11226 R8 2.81847 0.00921 -0.00092 0.02039 0.01918 2.83765 R9 2.11076 0.01162 -0.01841 0.02726 0.00854 2.11929 R10 2.10649 0.00276 -0.00101 0.00588 0.00487 2.11136 R11 2.68298 0.00922 0.00925 0.03265 0.04183 2.72481 R12 2.09075 -0.00129 -0.00313 -0.00331 -0.00645 2.08430 R13 3.87973 -0.03155 0.00000 0.00000 0.00000 3.87973 R14 2.56265 0.02277 -0.02488 0.05236 0.02774 2.59039 R15 2.07217 0.00270 -0.00028 0.00816 0.00788 2.08005 R16 2.07245 0.00267 -0.00027 0.00817 0.00789 2.08034 R17 3.77831 0.01350 0.10799 0.18506 0.29173 4.07004 R18 3.76192 0.01439 0.10794 0.19602 0.30479 4.06671 R19 2.84289 -0.00244 0.00152 -0.00981 -0.00835 2.83454 R20 2.65386 0.00424 0.00184 -0.00399 -0.00188 2.65198 R21 2.30229 0.00670 -0.00069 -0.00456 -0.00525 2.29704 R22 2.72188 0.00441 0.00823 0.01591 0.02437 2.74624 R23 2.06397 0.00092 0.00009 0.00226 0.00234 2.06632 R24 2.85184 -0.00602 0.00276 -0.02528 -0.02226 2.82957 R25 2.06644 0.00136 -0.00005 0.00395 0.00390 2.07034 R26 2.64911 0.00481 -0.00110 -0.00163 -0.00316 2.64595 R27 2.30379 0.00519 0.00042 -0.00540 -0.00498 2.29882 A1 2.08252 -0.00179 -0.02172 -0.00933 -0.03238 2.05014 A2 2.00713 0.00205 0.00665 0.01230 0.01831 2.02544 A3 2.07239 0.00042 0.00151 0.00451 0.00566 2.07805 A4 1.96543 0.00371 -0.00112 0.02255 0.01967 1.98511 A5 1.79265 -0.00231 -0.00164 -0.00947 -0.01008 1.78257 A6 1.95867 -0.00168 0.00244 -0.01842 -0.01537 1.94330 A7 1.89623 0.00137 -0.00249 -0.00896 -0.01169 1.88454 A8 1.96579 -0.00302 -0.00628 -0.01609 -0.02142 1.94437 A9 1.87341 0.00213 0.01019 0.03231 0.04214 1.91555 A10 1.97026 0.00074 0.00003 0.00585 0.00535 1.97561 A11 1.88874 0.00050 0.00126 -0.00501 -0.00539 1.88335 A12 1.96813 -0.00257 -0.00739 -0.02359 -0.03064 1.93749 A13 1.78809 0.00084 -0.00674 0.03386 0.02763 1.81571 A14 1.95584 -0.00046 0.00208 -0.02018 -0.01896 1.93688 A15 1.88035 0.00141 0.01173 0.01613 0.02895 1.90930 A16 2.07118 -0.00042 -0.02272 0.00223 -0.02202 2.04915 A17 1.99988 0.00149 0.00584 0.01254 0.01758 2.01746 A18 2.06572 0.00030 0.00002 0.00686 0.00652 2.07224 A19 2.04593 0.00066 0.00064 0.01170 0.01072 2.05665 A20 2.09665 -0.00098 -0.00364 -0.01018 -0.01448 2.08217 A21 2.12240 0.00097 0.00288 0.01283 0.01515 2.13755 A22 2.04809 0.00058 0.00090 0.00913 0.00871 2.05680 A23 2.09759 -0.00126 -0.00385 -0.01006 -0.01478 2.08281 A24 2.12009 0.00133 0.00255 0.01563 0.01740 2.13749 A25 2.16961 -0.01497 -0.00158 -0.06430 -0.06722 2.10239 A26 2.15456 -0.01360 -0.00501 -0.03143 -0.03894 2.11562 A27 1.56379 -0.00069 -0.01960 -0.01302 -0.03427 1.52952 A28 1.54964 0.00270 -0.00717 -0.00504 -0.01231 1.53733 A29 1.71083 -0.00413 -0.00274 -0.03757 -0.03845 1.67238 A30 1.91382 -0.00156 -0.00165 0.00443 0.00144 1.91526 A31 2.33399 0.00253 0.00328 0.00898 0.00920 2.34319 A32 2.02536 -0.00054 0.00486 -0.00422 -0.00161 2.02376 A33 1.85506 0.00035 0.00027 -0.00795 -0.00917 1.84588 A34 2.04492 0.00230 -0.00589 0.00158 -0.00884 2.03607 A35 2.18273 -0.00293 -0.01780 -0.02897 -0.04870 2.13403 A36 1.84806 0.00180 -0.00167 0.00225 0.00089 1.84895 A37 2.16542 -0.00226 -0.02018 -0.00763 -0.02979 2.13563 A38 2.03097 0.00179 -0.00812 0.01854 0.00757 2.03854 A39 1.57196 -0.00218 -0.01906 -0.03492 -0.05347 1.51849 A40 1.51275 0.00205 -0.00322 0.01036 0.00637 1.51911 A41 1.72675 -0.00182 -0.00660 -0.01833 -0.02495 1.70180 A42 1.91526 -0.00102 -0.00024 0.00496 0.00312 1.91838 A43 2.33594 0.00016 0.00206 0.00092 -0.00014 2.33579 A44 2.02270 0.00123 0.00471 0.00143 0.00507 2.02777 A45 1.89130 0.00037 0.00324 -0.00417 -0.00123 1.89008 D1 0.63070 -0.00246 0.03764 -0.02343 0.01449 0.64518 D2 2.66713 -0.00048 0.03321 -0.02905 0.00378 2.67090 D3 -1.60942 -0.00001 0.04519 -0.00472 0.04047 -1.56895 D4 -3.02574 -0.00096 0.00758 -0.00718 0.00060 -3.02514 D5 -0.98931 0.00103 0.00314 -0.01280 -0.01011 -0.99942 D6 1.01733 0.00149 0.01512 0.01153 0.02658 1.04392 D7 -0.65976 0.00356 -0.04058 0.03496 -0.00593 -0.66569 D8 2.67829 -0.00021 -0.03857 -0.04894 -0.08704 2.59125 D9 3.01580 0.00156 -0.01021 0.01605 0.00517 3.02097 D10 0.07067 -0.00220 -0.00820 -0.06785 -0.07594 -0.00527 D11 0.01263 -0.00065 0.00057 -0.01522 -0.01503 -0.00240 D12 1.97895 0.00106 -0.00683 0.02586 0.01814 1.99709 D13 -2.22603 0.00158 0.00418 0.02823 0.03196 -2.19406 D14 -1.96108 -0.00069 0.00470 -0.01068 -0.00633 -1.96742 D15 0.00524 0.00102 -0.00270 0.03041 0.02684 0.03208 D16 2.08345 0.00155 0.00831 0.03277 0.04066 2.12410 D17 2.24902 -0.00239 -0.00252 -0.03512 -0.03784 2.21117 D18 -2.06785 -0.00068 -0.00992 0.00597 -0.00467 -2.07252 D19 0.01036 -0.00015 0.00109 0.00833 0.00915 0.01951 D20 -0.75038 -0.00118 0.01618 -0.00528 0.01102 -0.73936 D21 1.33490 0.00250 0.01288 0.01168 0.02319 1.35809 D22 -2.81796 0.00092 0.00997 0.00630 0.01540 -2.80256 D23 -0.65373 0.00325 -0.03775 0.04668 0.00876 -0.64497 D24 3.05123 0.00076 -0.00370 0.00675 0.00262 3.05385 D25 -2.68091 0.00184 -0.03529 0.03033 -0.00376 -2.68467 D26 1.02405 -0.00066 -0.00124 -0.00961 -0.00990 1.01416 D27 1.59131 -0.00007 -0.04617 0.00164 -0.04429 1.54702 D28 -0.98691 -0.00256 -0.01211 -0.03830 -0.05043 -1.03734 D29 -1.39689 -0.00356 -0.00131 -0.03278 -0.03352 -1.43041 D30 0.68825 -0.00208 -0.00414 -0.01128 -0.01571 0.67254 D31 2.75339 -0.00160 0.00005 -0.01096 -0.01035 2.74304 D32 0.68157 -0.00345 0.03965 -0.04011 -0.00023 0.68134 D33 -2.66058 0.00023 0.03938 0.03955 0.07834 -2.58225 D34 -3.04460 -0.00049 0.00536 0.00307 0.00924 -3.03535 D35 -0.10356 0.00319 0.00509 0.08274 0.08781 -0.01575 D36 -0.01254 0.00033 0.00017 0.00235 0.00237 -0.01017 D37 2.92990 0.00384 -0.00260 0.08432 0.08232 3.01221 D38 -2.95042 -0.00316 0.00124 -0.07575 -0.07522 -3.02564 D39 -0.00798 0.00034 -0.00154 0.00621 0.00473 -0.00326 D40 0.14062 -0.00419 -0.00580 -0.06864 -0.07441 0.06622 D41 -1.77344 -0.00260 -0.00389 -0.07347 -0.07758 -1.85102 D42 2.48276 -0.00227 -0.00751 -0.06676 -0.07335 2.40941 D43 -0.05616 -0.00073 0.00121 -0.04170 -0.04045 -0.09661 D44 1.85963 -0.00166 0.00171 -0.03479 -0.03399 1.82564 D45 -2.40422 -0.00013 0.00582 -0.03203 -0.02824 -2.43246 D46 -1.55763 -0.00455 0.00490 -0.05676 -0.05108 -1.60871 D47 2.18880 -0.00297 0.04655 0.00063 0.04777 2.23656 D48 -0.01180 -0.00191 -0.00985 -0.06683 -0.07653 -0.08833 D49 -2.54856 -0.00033 0.03180 -0.00944 0.02232 -2.52624 D50 2.96721 0.00144 0.02707 0.00673 0.03483 3.00204 D51 0.43045 0.00303 0.06873 0.06412 0.13368 0.56413 D52 1.59411 0.00217 -0.00188 0.03364 0.03041 1.62451 D53 0.03831 0.00190 0.02154 0.04938 0.07132 0.10962 D54 -2.97273 -0.00114 -0.00805 -0.01090 -0.01845 -2.99117 D55 -0.01733 0.00106 -0.00501 0.05520 0.05033 0.03301 D56 -2.43600 -0.00170 0.04351 0.02979 0.07096 -2.36504 D57 2.45799 0.00180 -0.04612 0.00655 -0.03647 2.42152 D58 0.03932 -0.00095 0.00240 -0.01886 -0.01585 0.02347 D59 1.55116 0.00143 0.00820 -0.02960 -0.02253 1.52864 D60 0.04162 0.00001 0.01846 -0.02795 -0.00973 0.03189 D61 -2.94304 -0.00324 -0.01958 -0.08948 -0.10927 -3.05231 D62 -2.24858 0.00197 -0.04060 -0.01843 -0.05962 -2.30820 D63 2.52507 0.00056 -0.03034 -0.01678 -0.04682 2.47825 D64 -0.45960 -0.00269 -0.06837 -0.07831 -0.14636 -0.60595 D65 -1.60071 0.00029 -0.00335 0.01988 0.01626 -1.58446 D66 -0.04953 -0.00122 -0.02476 -0.01388 -0.03862 -0.08815 D67 2.96643 0.00132 0.00536 0.03525 0.04089 3.00732 Item Value Threshold Converged? Maximum Force 0.022912 0.000450 NO RMS Force 0.004357 0.000300 NO Maximum Displacement 0.230063 0.001800 NO RMS Displacement 0.066399 0.001200 NO Predicted change in Energy=-1.078947D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117850 -1.309470 -0.135118 2 6 0 -1.160115 -0.685221 0.338929 3 6 0 -1.136948 0.835548 0.335101 4 6 0 0.167763 1.405954 -0.141577 5 6 0 1.373276 0.709630 0.233881 6 6 0 1.348338 -0.660914 0.230386 7 1 0 0.105514 -2.404994 -0.256638 8 1 0 -1.884576 -1.019255 -0.435266 9 1 0 -1.882271 1.189872 -0.424286 10 1 0 0.199222 2.503835 -0.242585 11 1 0 2.298431 1.283455 0.396321 12 1 0 2.252675 -1.268866 0.386862 13 1 0 -1.462745 -1.086064 1.337492 14 1 0 -1.408368 1.242842 1.339472 15 6 0 -1.342700 -0.996892 -2.519639 16 6 0 0.027824 -0.559840 -2.094698 17 6 0 0.005299 0.892962 -2.122869 18 6 0 -1.387817 1.274987 -2.516990 19 8 0 -2.171189 0.125193 -2.674463 20 1 0 0.870004 -1.138330 -2.484197 21 1 0 0.820477 1.483838 -2.554887 22 8 0 -1.932489 2.333826 -2.766025 23 8 0 -1.845186 -2.070396 -2.789159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499201 0.000000 3 C 2.529175 1.520951 0.000000 4 C 2.715890 2.523324 1.501618 0.000000 5 C 2.406039 2.893911 2.515418 1.441908 0.000000 6 C 1.438165 2.510918 2.902931 2.409161 1.370776 7 H 1.102312 2.216785 3.520651 3.813193 3.398340 8 H 2.045489 1.111666 2.143060 3.190609 3.748387 9 H 3.214158 2.149414 1.121482 2.080686 3.355950 10 H 3.815687 3.515116 2.214103 1.102967 2.196496 11 H 3.429376 3.980015 3.464995 2.200928 1.100714 12 H 2.198088 3.462669 3.990085 3.432312 2.170527 13 H 2.171813 1.117760 2.191695 3.325110 3.533481 14 H 3.319345 2.186354 1.117281 2.168940 3.040426 15 C 2.813690 2.881300 3.398487 3.702749 4.227366 16 C 2.100001 2.710989 3.034423 2.774637 2.973900 17 C 2.968927 3.147905 2.711022 2.053065 2.731162 18 C 3.823580 3.471389 2.896631 2.842459 3.938345 19 O 3.707590 3.280179 3.260634 3.677847 4.622042 20 H 2.472488 3.506670 3.984030 3.529078 3.325085 21 H 3.761853 4.123316 3.550186 2.501233 2.946560 22 O 4.939551 4.399085 3.534785 3.487081 4.750320 23 O 3.387691 3.488979 4.325173 4.811099 5.217837 6 7 8 9 10 6 C 0.000000 7 H 2.196274 0.000000 8 H 3.320126 2.431592 0.000000 9 H 3.780323 4.111260 2.209156 0.000000 10 H 3.399972 4.909744 4.097744 2.468223 0.000000 11 H 2.170434 4.340495 4.846809 4.261504 2.510817 12 H 1.100870 2.513003 4.225524 4.878640 4.341214 13 H 3.051003 2.596201 1.823479 2.908565 4.259831 14 H 3.528992 4.259826 2.914369 1.827083 2.584058 15 C 3.862280 3.033356 2.153774 3.076293 4.451695 16 C 2.675816 2.605589 2.573335 3.082244 3.584104 17 C 3.123475 3.790696 3.174304 2.556610 2.483543 18 C 4.333859 4.569627 3.137498 2.152008 3.033427 19 O 4.630678 4.175057 2.530990 2.506055 4.146181 20 H 2.797443 2.674117 3.435114 4.151960 4.328988 21 H 3.554764 4.573416 4.251538 3.454087 2.602516 22 O 5.358244 5.736453 4.083856 2.606701 3.307695 23 O 4.615505 3.214164 2.578229 4.027822 5.620341 11 12 13 14 15 11 H 0.000000 12 H 2.552748 0.000000 13 H 4.543882 3.839461 0.000000 14 H 3.825120 4.540857 2.329542 0.000000 15 C 5.192364 4.631246 3.860029 4.462450 0.000000 16 C 3.841688 3.407465 3.778708 4.135920 1.499975 17 C 3.428886 4.002868 4.248034 3.756151 2.355011 18 C 4.698497 5.306291 4.520753 3.856651 2.272329 19 O 5.545159 5.557489 4.250272 4.235883 1.403367 20 H 4.025274 3.189326 4.477695 5.047910 2.217503 21 H 3.306679 4.275798 5.193083 4.493535 3.291596 22 O 5.385573 6.358906 5.362384 4.280193 3.391495 23 O 6.210086 5.246144 4.259627 5.311681 1.215543 16 17 18 19 20 16 C 0.000000 17 C 1.453250 0.000000 18 C 2.355623 1.497346 0.000000 19 O 2.375090 2.372936 1.400177 0.000000 20 H 1.093447 2.237056 3.304985 3.298718 0.000000 21 H 2.239798 1.095577 2.218472 3.287899 2.623588 22 O 3.559046 2.498952 1.216481 2.223381 4.470935 23 O 2.504441 3.556646 3.387455 2.222621 2.886868 21 22 23 21 H 0.000000 22 O 2.888924 0.000000 23 O 4.448958 4.405148 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 -1.452275 1.306256 0.129025 2 6 0 -0.970374 0.716451 1.420344 3 6 0 -0.870866 -0.801117 1.400902 4 6 0 -1.280261 -1.403870 0.087913 5 6 0 -2.379642 -0.786658 -0.611736 6 6 0 -2.461391 0.581581 -0.595441 7 1 0 -1.430470 2.406270 0.061315 8 1 0 0.060070 1.126912 1.494555 9 1 0 0.211518 -1.077036 1.501076 10 1 0 -1.141616 -2.494592 0.000513 11 1 0 -3.045052 -1.411154 -1.227208 12 1 0 -3.195439 1.137007 -1.199255 13 1 0 -1.582593 1.074065 2.284454 14 1 0 -1.448158 -1.251260 2.244953 15 6 0 1.334969 1.196790 -0.239945 16 6 0 0.176352 0.673188 -1.035793 17 6 0 0.318466 -0.773096 -1.035149 18 6 0 1.527262 -1.067067 -0.201821 19 8 0 2.057621 0.124981 0.306350 20 1 0 -0.093732 1.232875 -1.935478 21 1 0 0.183710 -1.375998 -1.939937 22 8 0 2.139830 -2.083701 0.064716 23 8 0 1.781090 2.305990 -0.020413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2559074 0.8618528 0.6585220 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.5577717368 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=899243. SCF Done: E(RAM1) = -0.456285719456E-01 A.U. after 15 cycles Convg = 0.5884D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006471877 0.026466390 -0.022772675 2 6 0.009771123 -0.001069819 -0.004309122 3 6 0.008437659 -0.000082874 -0.005669893 4 6 0.001567956 -0.012309241 -0.028251484 5 6 -0.006217818 -0.003076275 -0.006442398 6 6 -0.004655304 0.004172102 -0.003621036 7 1 0.000103577 0.001951333 -0.003603221 8 1 -0.019201286 -0.004057313 0.005179386 9 1 -0.011935260 0.002751305 0.009195576 10 1 0.000584709 -0.000536798 0.000635923 11 1 -0.001507578 -0.001328158 0.000713945 12 1 -0.001118419 0.001514876 0.000691626 13 1 0.001266291 0.000121198 0.000665515 14 1 0.001007192 0.000411352 0.000836046 15 6 0.015389255 0.007423674 -0.002298609 16 6 -0.004611013 -0.020225215 0.020676028 17 6 0.004024081 0.003790932 0.041280072 18 6 0.012912926 -0.002894548 -0.002658304 19 8 -0.004898818 -0.000647298 -0.003114044 20 1 0.002573300 -0.000171451 0.000646173 21 1 0.001490846 -0.000027508 0.002821216 22 8 -0.005560567 0.009493631 -0.000106594 23 8 -0.005894732 -0.011670297 -0.000494127 ------------------------------------------------------------------- Cartesian Forces: Max 0.041280072 RMS 0.009828816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.039486017 RMS 0.006010359 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= -8.70D-03 DEPred=-1.08D-02 R= 8.07D-01 SS= 1.41D+00 RLast= 6.13D-01 DXNew= 4.0363D+00 1.8386D+00 Trust test= 8.07D-01 RLast= 6.13D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01064 0.01292 0.01507 0.01748 0.01841 Eigenvalues --- 0.02067 0.02169 0.02311 0.02440 0.02496 Eigenvalues --- 0.02697 0.03016 0.03440 0.03900 0.04009 Eigenvalues --- 0.04455 0.05198 0.05813 0.06201 0.07199 Eigenvalues --- 0.07748 0.08989 0.10184 0.10918 0.12042 Eigenvalues --- 0.13009 0.13585 0.14301 0.14521 0.15851 Eigenvalues --- 0.16013 0.17475 0.18302 0.19498 0.20717 Eigenvalues --- 0.20875 0.21989 0.23130 0.28162 0.29663 Eigenvalues --- 0.30555 0.31009 0.31068 0.31466 0.32244 Eigenvalues --- 0.33559 0.33583 0.33686 0.33807 0.34164 Eigenvalues --- 0.34740 0.34766 0.35938 0.42215 0.44148 Eigenvalues --- 0.49155 0.51333 0.53599 0.64698 0.96952 Eigenvalues --- 1.077391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.62146583D-02 EMin= 1.06421949D-02 Quartic linear search produced a step of 0.01108. Iteration 1 RMS(Cart)= 0.10314639 RMS(Int)= 0.00815695 Iteration 2 RMS(Cart)= 0.01371515 RMS(Int)= 0.00120794 Iteration 3 RMS(Cart)= 0.00013018 RMS(Int)= 0.00120657 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00120657 Iteration 1 RMS(Cart)= 0.00039557 RMS(Int)= 0.00012820 Iteration 2 RMS(Cart)= 0.00009588 RMS(Int)= 0.00013986 Iteration 3 RMS(Cart)= 0.00002542 RMS(Int)= 0.00014639 Iteration 4 RMS(Cart)= 0.00000676 RMS(Int)= 0.00014832 Iteration 5 RMS(Cart)= 0.00000180 RMS(Int)= 0.00014885 Iteration 6 RMS(Cart)= 0.00000048 RMS(Int)= 0.00014899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83308 -0.00281 0.00020 0.01248 0.01228 2.84536 R2 2.71774 -0.00809 0.00045 0.02535 0.02512 2.74286 R3 2.08307 -0.00154 -0.00007 -0.00664 -0.00670 2.07637 R4 3.96843 -0.03949 0.00000 0.00000 0.00000 3.96842 R5 2.87418 -0.00006 0.00036 0.03930 0.04005 2.91423 R6 2.10074 0.01391 -0.00013 0.04469 0.04391 2.14465 R7 2.11226 0.00021 0.00006 0.00604 0.00610 2.11836 R8 2.83765 -0.00309 0.00021 0.01332 0.01444 2.85208 R9 2.11929 -0.00023 0.00009 0.00127 0.00124 2.12054 R10 2.11136 0.00066 0.00005 0.00689 0.00695 2.11830 R11 2.72481 -0.01050 0.00046 0.02128 0.02214 2.74695 R12 2.08430 -0.00058 -0.00007 -0.00504 -0.00512 2.07919 R13 3.87973 -0.03319 0.00000 0.00000 0.00000 3.87973 R14 2.59039 -0.01036 0.00031 0.02408 0.02409 2.61448 R15 2.08005 -0.00185 0.00009 0.00337 0.00346 2.08351 R16 2.08034 -0.00166 0.00009 0.00387 0.00395 2.08430 R17 4.07004 0.00854 0.00323 0.26476 0.26925 4.33929 R18 4.06671 0.00563 0.00338 0.24707 0.24745 4.31416 R19 2.83454 -0.00735 -0.00009 -0.03482 -0.03447 2.80008 R20 2.65198 0.00373 -0.00002 0.00530 0.00493 2.65691 R21 2.29704 0.01285 -0.00006 0.00481 0.00475 2.30180 R22 2.74624 0.00113 0.00027 0.02018 0.02036 2.76660 R23 2.06632 0.00184 0.00003 0.00637 0.00640 2.07271 R24 2.82957 0.00568 -0.00025 -0.00498 -0.00556 2.82401 R25 2.07034 -0.00002 0.00004 0.00373 0.00377 2.07412 R26 2.64595 0.00743 -0.00003 0.00824 0.00880 2.65475 R27 2.29882 0.01077 -0.00006 0.00271 0.00265 2.30147 A1 2.05014 0.00531 -0.00036 0.00409 0.00421 2.05436 A2 2.02544 -0.00194 0.00020 0.01422 0.01369 2.03913 A3 2.07805 -0.00179 0.00006 0.00301 0.00263 2.08067 A4 1.98511 -0.00698 0.00022 -0.00446 -0.00381 1.98129 A5 1.78257 0.00564 -0.00011 0.06516 0.06449 1.84706 A6 1.94330 0.00264 -0.00017 -0.02995 -0.03227 1.91104 A7 1.88454 0.00125 -0.00013 -0.00016 -0.00295 1.88159 A8 1.94437 -0.00047 -0.00024 -0.03034 -0.03053 1.91384 A9 1.91555 -0.00154 0.00047 0.00966 0.01227 1.92782 A10 1.97561 0.00175 0.00006 0.01799 0.01619 1.99180 A11 1.88335 0.00438 -0.00006 -0.00415 -0.00351 1.87984 A12 1.93749 -0.00119 -0.00034 -0.01318 -0.01268 1.92482 A13 1.81571 -0.00385 0.00031 -0.01049 -0.01017 1.80554 A14 1.93688 -0.00067 -0.00021 -0.01928 -0.01826 1.91862 A15 1.90930 -0.00043 0.00032 0.03121 0.03068 1.93998 A16 2.04915 0.00120 -0.00024 -0.01067 -0.01034 2.03881 A17 2.01746 0.00054 0.00019 0.01499 0.01487 2.03233 A18 2.07224 -0.00167 0.00007 -0.00136 -0.00175 2.07049 A19 2.05665 0.00089 0.00012 0.00776 0.00771 2.06436 A20 2.08217 0.00000 -0.00016 -0.01104 -0.01239 2.06978 A21 2.13755 -0.00075 0.00017 0.01145 0.01043 2.14799 A22 2.05680 0.00038 0.00010 0.00848 0.00778 2.06458 A23 2.08281 0.00075 -0.00016 -0.01239 -0.01278 2.07003 A24 2.13749 -0.00111 0.00019 0.00908 0.00909 2.14658 A25 2.10239 -0.01005 -0.00074 -0.04796 -0.05519 2.04720 A26 2.11562 -0.01521 -0.00043 -0.11372 -0.11758 1.99804 A27 1.52952 -0.00202 -0.00038 -0.02474 -0.02461 1.50491 A28 1.53733 -0.00038 -0.00014 0.00296 0.00050 1.53783 A29 1.67238 0.00213 -0.00043 -0.02042 -0.01986 1.65252 A30 1.91526 0.00080 0.00002 0.00004 -0.00139 1.91387 A31 2.34319 -0.00281 0.00010 0.00429 0.00403 2.34721 A32 2.02376 0.00202 -0.00002 -0.00209 -0.00169 2.02207 A33 1.84588 0.00413 -0.00010 0.01162 0.01088 1.85676 A34 2.03607 0.00061 -0.00010 0.03370 0.03401 2.07008 A35 2.13403 -0.00088 -0.00054 -0.00681 -0.00781 2.12622 A36 1.84895 -0.00136 0.00001 -0.00687 -0.00986 1.83909 A37 2.13563 -0.00210 -0.00033 -0.03984 -0.03855 2.09707 A38 2.03854 0.00218 0.00008 0.00265 0.00185 2.04039 A39 1.51849 0.00305 -0.00059 0.01157 0.00729 1.52578 A40 1.51911 0.00238 0.00007 -0.00059 -0.00078 1.51833 A41 1.70180 -0.00587 -0.00028 -0.06357 -0.06065 1.64114 A42 1.91838 -0.00268 0.00003 -0.00593 -0.00620 1.91218 A43 2.33579 0.00356 0.00000 0.00803 0.00709 2.34288 A44 2.02777 -0.00083 0.00006 0.00105 0.00024 2.02801 A45 1.89008 -0.00066 -0.00001 0.00354 0.00266 1.89273 D1 0.64518 -0.00325 0.00016 -0.04039 -0.03978 0.60540 D2 2.67090 -0.00159 0.00004 -0.00386 -0.00535 2.66555 D3 -1.56895 0.00088 0.00045 0.02990 0.02929 -1.53965 D4 -3.02514 -0.00089 0.00001 0.00030 0.00135 -3.02379 D5 -0.99942 0.00077 -0.00011 0.03684 0.03578 -0.96364 D6 1.04392 0.00324 0.00029 0.07059 0.07042 1.11434 D7 -0.66569 0.00000 -0.00007 0.01266 0.01217 -0.65353 D8 2.59125 -0.00008 -0.00096 -0.03679 -0.03743 2.55383 D9 3.02097 -0.00247 0.00006 -0.03278 -0.03341 2.98756 D10 -0.00527 -0.00255 -0.00084 -0.08223 -0.08300 -0.08827 D11 -0.00240 0.00233 -0.00017 0.03218 0.03276 0.03036 D12 1.99709 0.00130 0.00020 0.02673 0.02705 2.02415 D13 -2.19406 0.00282 0.00035 0.05453 0.05483 -2.13923 D14 -1.96742 -0.00156 -0.00007 -0.04459 -0.04229 -2.00971 D15 0.03208 -0.00259 0.00030 -0.05004 -0.04800 -0.01592 D16 2.12410 -0.00108 0.00045 -0.02224 -0.02022 2.10388 D17 2.21117 -0.00019 -0.00042 -0.03794 -0.03730 2.17387 D18 -2.07252 -0.00121 -0.00005 -0.04339 -0.04301 -2.11553 D19 0.01951 0.00030 0.00010 -0.01559 -0.01523 0.00428 D20 -0.73936 0.00999 0.00012 0.04163 0.03990 -0.69946 D21 1.35809 0.00541 0.00026 0.06909 0.06799 1.42608 D22 -2.80256 0.00469 0.00017 0.03775 0.03624 -2.76632 D23 -0.64497 0.00072 0.00010 -0.00096 -0.00177 -0.64675 D24 3.05385 0.00117 0.00003 -0.00582 -0.00616 3.04769 D25 -2.68467 -0.00305 -0.00004 0.00143 0.00066 -2.68401 D26 1.01416 -0.00260 -0.00011 -0.00344 -0.00372 1.01043 D27 1.54702 -0.00005 -0.00049 -0.02004 -0.02086 1.52616 D28 -1.03734 0.00040 -0.00056 -0.02490 -0.02524 -1.06258 D29 -1.43041 0.00018 -0.00037 0.00317 0.00428 -1.42613 D30 0.67254 0.00229 -0.00017 0.01648 0.01600 0.68854 D31 2.74304 -0.00076 -0.00011 0.00333 0.00368 2.74672 D32 0.68134 -0.00184 0.00000 -0.02685 -0.02619 0.65515 D33 -2.58225 -0.00062 0.00087 0.04684 0.04793 -2.53431 D34 -3.03535 -0.00154 0.00010 -0.01665 -0.01639 -3.05174 D35 -0.01575 -0.00033 0.00097 0.05704 0.05774 0.04198 D36 -0.01017 -0.00010 0.00003 0.01410 0.01473 0.00456 D37 3.01221 0.00012 0.00091 0.06369 0.06510 3.07731 D38 -3.02564 -0.00141 -0.00083 -0.06041 -0.06124 -3.08688 D39 -0.00326 -0.00119 0.00005 -0.01081 -0.01087 -0.01412 D40 0.06622 0.00759 -0.00082 0.06864 0.06766 0.13388 D41 -1.85102 0.00666 -0.00086 0.06751 0.06774 -1.78328 D42 2.40941 0.00464 -0.00081 0.06958 0.06954 2.47895 D43 -0.09661 0.00787 -0.00045 0.10572 0.10510 0.00849 D44 1.82564 0.00478 -0.00038 0.09894 0.09839 1.92403 D45 -2.43246 0.00419 -0.00031 0.09950 0.09909 -2.33337 D46 -1.60871 0.00477 -0.00057 0.08516 0.08733 -1.52139 D47 2.23656 0.00090 0.00053 0.04799 0.04947 2.28603 D48 -0.08833 0.00359 -0.00085 0.07937 0.07906 -0.00927 D49 -2.52624 -0.00028 0.00025 0.04220 0.04121 -2.48503 D50 3.00204 0.00393 0.00039 0.13757 0.13908 3.14111 D51 0.56413 0.00006 0.00148 0.10040 0.10122 0.66535 D52 1.62451 -0.00426 0.00034 -0.04504 -0.04501 1.57950 D53 0.10962 -0.00193 0.00079 -0.01979 -0.01910 0.09052 D54 -2.99117 -0.00204 -0.00020 -0.06634 -0.06686 -3.05804 D55 0.03301 -0.00382 0.00056 -0.10200 -0.10259 -0.06958 D56 -2.36504 -0.00333 0.00079 -0.05347 -0.05420 -2.41924 D57 2.42152 0.00126 -0.00040 -0.04105 -0.04173 2.37980 D58 0.02347 0.00175 -0.00018 0.00747 0.00666 0.03014 D59 1.52864 0.00678 -0.00025 0.10008 0.09808 1.62672 D60 0.03189 0.00291 -0.00011 0.09598 0.09581 0.12770 D61 -3.05231 0.00182 -0.00121 0.02356 0.02101 -3.03130 D62 -2.30820 0.00431 -0.00066 0.03388 0.03168 -2.27651 D63 2.47825 0.00044 -0.00052 0.02978 0.02940 2.50765 D64 -0.60595 -0.00064 -0.00162 -0.04264 -0.04540 -0.65135 D65 -1.58446 -0.00476 0.00018 -0.05924 -0.05590 -1.64036 D66 -0.08815 -0.00043 -0.00043 -0.04664 -0.04794 -0.13609 D67 3.00732 0.00062 0.00045 0.01188 0.01208 3.01940 Item Value Threshold Converged? Maximum Force 0.015475 0.000450 NO RMS Force 0.004006 0.000300 NO Maximum Displacement 0.384852 0.001800 NO RMS Displacement 0.106929 0.001200 NO Predicted change in Energy=-1.113884D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139057 -1.276220 -0.156436 2 6 0 -1.157585 -0.700312 0.347725 3 6 0 -1.172609 0.841280 0.386077 4 6 0 0.093808 1.483376 -0.125549 5 6 0 1.343423 0.810576 0.188810 6 6 0 1.364366 -0.572728 0.175893 7 1 0 0.170733 -2.363060 -0.314746 8 1 0 -1.952870 -1.036934 -0.388622 9 1 0 -1.954500 1.193084 -0.337855 10 1 0 0.090586 2.581017 -0.201350 11 1 0 2.239171 1.424067 0.380821 12 1 0 2.282028 -1.161054 0.344106 13 1 0 -1.374106 -1.105052 1.370426 14 1 0 -1.391307 1.202056 1.424613 15 6 0 -1.400127 -1.017977 -2.617277 16 6 0 -0.020997 -0.709187 -2.172089 17 6 0 0.054542 0.747054 -2.041630 18 6 0 -1.268490 1.256294 -2.514384 19 8 0 -2.135036 0.174168 -2.741659 20 1 0 0.808085 -1.296652 -2.585067 21 1 0 0.946277 1.285984 -2.386643 22 8 0 -1.728834 2.365461 -2.717056 23 8 0 -2.003348 -2.043541 -2.878063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505698 0.000000 3 C 2.549234 1.542143 0.000000 4 C 2.760141 2.560951 1.509258 0.000000 5 C 2.434012 2.926273 2.523940 1.453623 0.000000 6 C 1.451457 2.531015 2.912016 2.435724 1.383523 7 H 1.098766 2.228907 3.544505 3.851855 3.420634 8 H 2.118331 1.134901 2.176386 3.257310 3.822600 9 H 3.242431 2.165651 1.122141 2.079642 3.361545 10 H 3.857804 3.553384 2.228770 1.100260 2.203699 11 H 3.462755 4.006498 3.461200 2.205110 1.102544 12 H 2.203664 3.470336 3.993197 3.464375 2.189160 13 H 2.156447 1.120987 2.190377 3.330566 3.528570 14 H 3.314149 2.198481 1.120957 2.165113 3.026419 15 C 2.914020 2.991818 3.539596 3.833708 4.329526 16 C 2.100000 2.764303 3.205366 3.001473 3.121725 17 C 2.766720 3.045183 2.721864 2.053066 2.576842 18 C 3.735604 3.468757 2.931570 2.759339 3.785236 19 O 3.736108 3.356251 3.339767 3.677745 4.592640 20 H 2.519179 3.580607 4.161922 3.779944 3.524399 21 H 3.491463 3.981002 3.517871 2.424502 2.648905 22 O 4.827798 4.372433 3.501707 3.288769 4.505606 23 O 3.547666 3.595176 4.434742 4.941006 5.362142 6 7 8 9 10 6 C 0.000000 7 H 2.206983 0.000000 8 H 3.396795 2.504747 0.000000 9 H 3.794325 4.142863 2.230597 0.000000 10 H 3.422125 4.946027 4.159370 2.475353 0.000000 11 H 2.189628 4.370879 4.921562 4.261071 2.508759 12 H 1.102963 2.517235 4.299612 4.894406 4.370702 13 H 3.034716 2.609390 1.853067 2.921731 4.266486 14 H 3.507548 4.263261 2.935346 1.850287 2.596401 15 C 3.955055 3.094915 2.296255 3.223645 4.583851 16 C 2.729627 2.494349 2.649586 3.274368 3.836888 17 C 2.893937 3.559276 3.153530 2.671712 2.598336 18 C 4.185073 4.473198 3.200958 2.282955 2.992007 19 O 4.616901 4.200477 2.652685 2.617071 4.147227 20 H 2.907991 2.588011 3.537611 4.345184 4.607953 21 H 3.193148 4.267288 4.218186 3.552558 2.680452 22 O 5.154609 5.633681 4.128933 2.661952 3.112158 23 O 4.778225 3.376287 2.685725 4.114703 5.738980 11 12 13 14 15 11 H 0.000000 12 H 2.585737 0.000000 13 H 4.520124 3.797865 0.000000 14 H 3.784067 4.499464 2.307808 0.000000 15 C 5.310052 4.727423 3.988738 4.611453 0.000000 16 C 4.021999 3.440834 3.812744 4.297309 1.481737 17 C 3.331549 3.780782 4.136841 3.783167 2.358552 18 C 4.551268 5.159527 4.547401 3.941285 2.280400 19 O 5.517772 5.551146 4.373175 4.355171 1.405977 20 H 4.271628 3.281913 4.521569 5.211372 2.225959 21 H 3.057694 3.902463 5.021632 4.471803 3.296519 22 O 5.121340 6.155813 5.373806 4.315189 3.400832 23 O 6.375233 5.433747 4.396176 5.424160 1.218059 16 17 18 19 20 16 C 0.000000 17 C 1.464024 0.000000 18 C 2.352982 1.494401 0.000000 19 O 2.360908 2.369070 1.404832 0.000000 20 H 1.096832 2.244969 3.291609 3.293902 0.000000 21 H 2.227636 1.097575 2.218647 3.294945 2.593931 22 O 3.559096 2.501174 1.217885 2.228760 4.456955 23 O 2.491710 3.566785 3.400175 2.225798 2.923670 21 22 23 21 H 0.000000 22 O 2.903561 0.000000 23 O 4.475212 4.420473 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 -1.289650 1.448444 0.078020 2 6 0 -0.919138 0.860731 1.413849 3 6 0 -1.017770 -0.677619 1.458067 4 6 0 -1.425196 -1.307467 0.148428 5 6 0 -2.406491 -0.588846 -0.647602 6 6 0 -2.339498 0.792675 -0.679947 7 1 0 -1.129695 2.527881 -0.050494 8 1 0 0.166211 1.144024 1.586370 9 1 0 0.014895 -1.080975 1.631583 10 1 0 -1.418822 -2.407059 0.110620 11 1 0 -3.138859 -1.169524 -1.232456 12 1 0 -3.006045 1.411820 -1.303567 13 1 0 -1.571074 1.303427 2.211101 14 1 0 -1.719402 -0.998827 2.271137 15 6 0 1.580679 1.043385 -0.219713 16 6 0 0.367351 0.790763 -1.031846 17 6 0 0.144856 -0.655965 -1.002903 18 6 0 1.304220 -1.220027 -0.247296 19 8 0 2.070027 -0.172068 0.290174 20 1 0 0.212841 1.381577 -1.942948 21 1 0 -0.158407 -1.185499 -1.915206 22 8 0 1.690731 -2.348722 -0.002546 23 8 0 2.208264 2.040380 0.089811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2355120 0.8596305 0.6574826 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.1827695113 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=899243. SCF Done: E(RAM1) = -0.457034698734E-01 A.U. after 14 cycles Convg = 0.8255D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003748353 0.026745063 -0.030903806 2 6 0.009600701 0.008925470 -0.009438964 3 6 0.012386263 -0.006771225 -0.009551819 4 6 0.011088379 -0.046692612 -0.023436768 5 6 -0.013073288 -0.017087701 0.003586536 6 6 -0.015180454 0.015239076 -0.002480059 7 1 0.000164384 -0.000990286 0.002523931 8 1 -0.001266343 -0.000146595 0.012002800 9 1 -0.010251939 0.001574997 0.008563896 10 1 -0.000850344 -0.001513529 -0.004836502 11 1 -0.001544741 -0.003925076 -0.002087263 12 1 -0.002497051 0.003857671 -0.001413551 13 1 -0.000835965 -0.000379049 -0.002373625 14 1 -0.000573275 -0.000368952 -0.002756888 15 6 0.003384101 0.002703336 0.003216315 16 6 0.012177984 0.002531239 0.048184400 17 6 -0.001980397 0.019806487 0.013355833 18 6 0.006303896 -0.005488385 0.002572385 19 8 -0.002954976 0.000860189 -0.004779856 20 1 -0.000977160 0.000409359 0.002578934 21 1 0.000893881 0.000141160 -0.000115448 22 8 -0.003798121 0.006716158 -0.000955729 23 8 -0.003963887 -0.006146796 -0.001454751 ------------------------------------------------------------------- Cartesian Forces: Max 0.048184400 RMS 0.011897308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.040197963 RMS 0.007728599 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= -7.49D-05 DEPred=-1.11D-02 R= 6.72D-03 Trust test= 6.72D-03 RLast= 6.11D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01371 0.01558 0.01597 0.01726 0.02023 Eigenvalues --- 0.02061 0.02171 0.02293 0.02401 0.02561 Eigenvalues --- 0.02673 0.03342 0.03505 0.04055 0.04135 Eigenvalues --- 0.04492 0.05785 0.05938 0.06094 0.07129 Eigenvalues --- 0.07837 0.08619 0.10117 0.11263 0.12474 Eigenvalues --- 0.13154 0.13784 0.14550 0.15136 0.15967 Eigenvalues --- 0.16081 0.17497 0.18517 0.20691 0.20798 Eigenvalues --- 0.20896 0.22893 0.23990 0.28293 0.29907 Eigenvalues --- 0.31008 0.31025 0.31485 0.32023 0.33537 Eigenvalues --- 0.33577 0.33651 0.33685 0.34018 0.34679 Eigenvalues --- 0.34739 0.35828 0.38867 0.42763 0.44040 Eigenvalues --- 0.48837 0.51650 0.53623 0.62812 0.96939 Eigenvalues --- 1.043491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.20942171D-03 EMin= 1.37118641D-02 Quartic linear search produced a step of -0.49734. Iteration 1 RMS(Cart)= 0.05885497 RMS(Int)= 0.00164083 Iteration 2 RMS(Cart)= 0.00281306 RMS(Int)= 0.00036573 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00036573 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036573 Iteration 1 RMS(Cart)= 0.00002052 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84536 -0.01177 -0.00611 -0.01296 -0.01914 2.82622 R2 2.74286 -0.02230 -0.01249 -0.01498 -0.02744 2.71541 R3 2.07637 0.00062 0.00333 -0.00400 -0.00067 2.07570 R4 3.96842 -0.02859 0.00000 0.00000 0.00000 3.96843 R5 2.91423 -0.01688 -0.01992 -0.00597 -0.02602 2.88821 R6 2.14465 -0.01301 -0.02184 0.01632 -0.00513 2.13953 R7 2.11836 -0.00187 -0.00303 0.00041 -0.00263 2.11573 R8 2.85208 -0.01322 -0.00718 -0.01535 -0.02253 2.82956 R9 2.12054 0.00685 -0.00062 0.00898 0.00802 2.12856 R10 2.11830 -0.00256 -0.00345 0.00059 -0.00287 2.11543 R11 2.74695 -0.01901 -0.01101 -0.01577 -0.02676 2.72018 R12 2.07919 -0.00117 0.00254 -0.00409 -0.00154 2.07764 R13 3.87973 -0.04020 0.00000 0.00000 0.00000 3.87973 R14 2.61448 -0.03404 -0.01198 -0.04348 -0.05541 2.55907 R15 2.08351 -0.00380 -0.00172 -0.00726 -0.00898 2.07453 R16 2.08430 -0.00435 -0.00197 -0.00742 -0.00939 2.07491 R17 4.33929 -0.00084 -0.13391 0.14177 0.00759 4.34688 R18 4.31416 0.00493 -0.12307 0.14228 0.01966 4.33382 R19 2.80008 0.01327 0.01714 -0.00984 0.00722 2.80730 R20 2.65691 0.00479 -0.00245 0.01279 0.01051 2.66743 R21 2.30180 0.00745 -0.00236 0.01275 0.01039 2.31219 R22 2.76660 -0.00491 -0.01013 0.00617 -0.00379 2.76282 R23 2.07271 -0.00193 -0.00318 0.00339 0.00021 2.07292 R24 2.82401 -0.00836 0.00277 -0.00683 -0.00393 2.82008 R25 2.07412 0.00083 -0.00188 0.00265 0.00077 2.07489 R26 2.65475 -0.00119 -0.00437 0.01343 0.00873 2.66347 R27 2.30147 0.00771 -0.00132 0.01076 0.00944 2.31091 A1 2.05436 0.00126 -0.00209 0.00899 0.00678 2.06114 A2 2.03913 -0.00050 -0.00681 0.00240 -0.00418 2.03495 A3 2.08067 -0.00218 -0.00131 -0.00686 -0.00788 2.07279 A4 1.98129 0.00118 0.00190 -0.01589 -0.01399 1.96730 A5 1.84706 -0.00527 -0.03207 0.04711 0.01534 1.86239 A6 1.91104 0.00014 0.01605 -0.01635 0.00032 1.91135 A7 1.88159 0.00621 0.00147 -0.00172 0.00044 1.88203 A8 1.91384 0.00025 0.01518 -0.00564 0.00990 1.92374 A9 1.92782 -0.00272 -0.00610 -0.00570 -0.01233 1.91549 A10 1.99180 -0.01129 -0.00805 -0.01061 -0.01868 1.97313 A11 1.87984 -0.00006 0.00175 0.00850 0.01015 1.88999 A12 1.92482 0.00126 0.00630 -0.00747 -0.00168 1.92314 A13 1.80554 0.00984 0.00506 0.04069 0.04570 1.85124 A14 1.91862 0.00416 0.00908 -0.01915 -0.01018 1.90844 A15 1.93998 -0.00374 -0.01526 -0.00893 -0.02384 1.91614 A16 2.03881 0.00782 0.00514 0.00609 0.01117 2.04998 A17 2.03233 -0.00427 -0.00739 0.00522 -0.00220 2.03013 A18 2.07049 -0.00239 0.00087 -0.00613 -0.00519 2.06531 A19 2.06436 -0.00048 -0.00383 -0.00587 -0.00978 2.05458 A20 2.06978 0.00254 0.00616 0.00430 0.01061 2.08039 A21 2.14799 -0.00221 -0.00519 0.00111 -0.00395 2.14404 A22 2.06458 0.00054 -0.00387 -0.00586 -0.00981 2.05477 A23 2.07003 0.00146 0.00635 0.00502 0.01150 2.08154 A24 2.14658 -0.00206 -0.00452 0.00058 -0.00381 2.14277 A25 2.04720 -0.01121 0.02745 -0.07801 -0.04953 1.99768 A26 1.99804 -0.00182 0.05848 -0.07002 -0.01135 1.98668 A27 1.50491 0.00462 0.01224 0.02351 0.03515 1.54006 A28 1.53783 0.00230 -0.00025 -0.00358 -0.00285 1.53498 A29 1.65252 -0.00659 0.00988 -0.03613 -0.02618 1.62634 A30 1.91387 -0.00156 0.00069 -0.00618 -0.00523 1.90864 A31 2.34721 0.00436 -0.00200 0.00541 0.00393 2.35115 A32 2.02207 -0.00281 0.00084 0.00062 0.00133 2.02340 A33 1.85676 -0.00454 -0.00541 0.00474 -0.00047 1.85630 A34 2.07008 0.00179 -0.01692 0.01955 0.00238 2.07246 A35 2.12622 -0.00083 0.00388 -0.00825 -0.00376 2.12246 A36 1.83909 0.00583 0.00490 0.00716 0.01192 1.85101 A37 2.09707 0.00063 0.01917 -0.00404 0.01377 2.11084 A38 2.04039 -0.00076 -0.00092 0.02485 0.02397 2.06437 A39 1.52578 -0.00391 -0.00362 0.02022 0.01760 1.54338 A40 1.51833 -0.00193 0.00039 0.00817 0.00818 1.52651 A41 1.64114 0.00627 0.03017 -0.03930 -0.01002 1.63112 A42 1.91218 0.00333 0.00308 -0.00787 -0.00491 1.90726 A43 2.34288 -0.00515 -0.00353 0.00811 0.00497 2.34786 A44 2.02801 0.00183 -0.00012 -0.00048 0.00005 2.02806 A45 1.89273 -0.00235 -0.00132 0.00706 0.00546 1.89819 D1 0.60540 0.00265 0.01979 0.01813 0.03775 0.64315 D2 2.66555 0.00750 0.00266 0.03759 0.04028 2.70583 D3 -1.53965 0.00139 -0.01457 0.04884 0.03450 -1.50515 D4 -3.02379 -0.00091 -0.00067 0.02553 0.02461 -2.99918 D5 -0.96364 0.00394 -0.01779 0.04499 0.02715 -0.93649 D6 1.11434 -0.00217 -0.03502 0.05624 0.02137 1.13571 D7 -0.65353 -0.00108 -0.00605 -0.02159 -0.02760 -0.68113 D8 2.55383 -0.00002 0.01861 -0.01741 0.00123 2.55505 D9 2.98756 0.00207 0.01662 -0.03196 -0.01536 2.97220 D10 -0.08827 0.00312 0.04128 -0.02779 0.01347 -0.07480 D11 0.03036 -0.00381 -0.01629 0.00141 -0.01470 0.01566 D12 2.02415 0.00200 -0.01345 0.05087 0.03743 2.06157 D13 -2.13923 -0.00185 -0.02727 0.04079 0.01361 -2.12562 D14 -2.00971 -0.00203 0.02103 -0.04645 -0.02577 -2.03548 D15 -0.01592 0.00378 0.02387 0.00300 0.02636 0.01044 D16 2.10388 -0.00007 0.01006 -0.00707 0.00255 2.10643 D17 2.17387 -0.00261 0.01855 -0.03525 -0.01684 2.15703 D18 -2.11553 0.00320 0.02139 0.01421 0.03529 -2.08024 D19 0.00428 -0.00065 0.00758 0.00413 0.01148 0.01576 D20 -0.69946 -0.00406 -0.01984 0.02856 0.00846 -0.69101 D21 1.42608 -0.00228 -0.03381 0.03501 0.00070 1.42679 D22 -2.76632 0.00025 -0.01802 0.02377 0.00581 -2.76051 D23 -0.64675 0.00108 0.00088 -0.02094 -0.02002 -0.66677 D24 3.04769 -0.00018 0.00306 -0.02810 -0.02507 3.02263 D25 -2.68401 0.00060 -0.00033 -0.05122 -0.05133 -2.73534 D26 1.01043 -0.00066 0.00185 -0.05838 -0.05637 0.95406 D27 1.52616 -0.00238 0.01037 -0.05396 -0.04349 1.48267 D28 -1.06258 -0.00364 0.01255 -0.06112 -0.04854 -1.11112 D29 -1.42613 -0.00669 -0.00213 -0.02474 -0.02796 -1.45409 D30 0.68854 -0.01461 -0.00796 -0.01187 -0.01988 0.66866 D31 2.74672 -0.00594 -0.00183 -0.01561 -0.01799 2.72873 D32 0.65515 0.00428 0.01302 0.02389 0.03697 0.69212 D33 -2.53431 0.00091 -0.02384 0.01335 -0.01043 -2.54474 D34 -3.05174 0.00506 0.00815 0.03502 0.04324 -3.00850 D35 0.04198 0.00169 -0.02871 0.02448 -0.00417 0.03782 D36 0.00456 -0.00014 -0.00732 -0.00213 -0.00946 -0.00491 D37 3.07731 -0.00110 -0.03238 -0.00634 -0.03878 3.03854 D38 -3.08688 0.00325 0.03046 0.00883 0.03938 -3.04750 D39 -0.01412 0.00229 0.00540 0.00462 0.01007 -0.00405 D40 0.13388 -0.01115 -0.03365 -0.03007 -0.06393 0.06995 D41 -1.78328 -0.00913 -0.03369 -0.02278 -0.05697 -1.84025 D42 2.47895 -0.00647 -0.03459 -0.02302 -0.05826 2.42069 D43 0.00849 -0.01423 -0.05227 -0.00077 -0.05346 -0.04497 D44 1.92403 -0.01048 -0.04893 -0.01066 -0.05997 1.86406 D45 -2.33337 -0.00889 -0.04928 -0.00977 -0.05930 -2.39266 D46 -1.52139 -0.00931 -0.04343 0.00108 -0.04272 -1.56411 D47 2.28603 -0.00434 -0.02460 -0.01426 -0.03878 2.24725 D48 -0.00927 -0.00505 -0.03932 0.00631 -0.03284 -0.04211 D49 -2.48503 -0.00008 -0.02049 -0.00903 -0.02890 -2.51394 D50 3.14111 -0.00453 -0.06917 0.02878 -0.04056 3.10055 D51 0.66535 0.00044 -0.05034 0.01343 -0.03662 0.62872 D52 1.57950 0.00651 0.02239 -0.00082 0.02113 1.60062 D53 0.09052 0.00066 0.00950 -0.02493 -0.01549 0.07503 D54 -3.05804 0.00029 0.03325 -0.04270 -0.00937 -3.06741 D55 -0.06958 0.00672 0.05102 0.01296 0.06448 -0.00511 D56 -2.41924 0.00092 0.02695 -0.02830 -0.00069 -2.41993 D57 2.37980 0.00271 0.02075 0.04225 0.06334 2.44313 D58 0.03014 -0.00309 -0.00331 0.00098 -0.00183 0.02831 D59 1.62672 -0.00970 -0.04878 -0.01316 -0.06168 1.56504 D60 0.12770 -0.00600 -0.04765 -0.02968 -0.07691 0.05079 D61 -3.03130 -0.00479 -0.01045 -0.04828 -0.05840 -3.08970 D62 -2.27651 -0.00352 -0.01576 0.01141 -0.00386 -2.28037 D63 2.50765 0.00017 -0.01462 -0.00511 -0.01909 2.48856 D64 -0.65135 0.00138 0.02258 -0.02371 -0.00058 -0.65193 D65 -1.64036 0.00862 0.02780 0.00896 0.03589 -1.60446 D66 -0.13609 0.00351 0.02384 0.03401 0.05784 -0.07825 D67 3.01940 0.00263 -0.00601 0.04875 0.04306 3.06246 Item Value Threshold Converged? Maximum Force 0.033794 0.000450 NO RMS Force 0.006454 0.000300 NO Maximum Displacement 0.219993 0.001800 NO RMS Displacement 0.059353 0.001200 NO Predicted change in Energy=-8.099603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116140 -1.273903 -0.149108 2 6 0 -1.168635 -0.692952 0.349476 3 6 0 -1.158738 0.835316 0.364791 4 6 0 0.124064 1.418426 -0.141586 5 6 0 1.345189 0.743180 0.211886 6 6 0 1.340933 -0.610997 0.204754 7 1 0 0.132250 -2.359120 -0.318093 8 1 0 -1.977435 -1.027254 -0.368810 9 1 0 -1.964151 1.201005 -0.332575 10 1 0 0.148330 2.510815 -0.263526 11 1 0 2.253628 1.334826 0.384638 12 1 0 2.247225 -1.209049 0.367730 13 1 0 -1.385348 -1.088847 1.374073 14 1 0 -1.354228 1.212547 1.400466 15 6 0 -1.350357 -1.014734 -2.581920 16 6 0 0.016103 -0.628910 -2.145099 17 6 0 0.039089 0.832443 -2.107414 18 6 0 -1.320386 1.277690 -2.532389 19 8 0 -2.134923 0.147279 -2.745110 20 1 0 0.871260 -1.208008 -2.514740 21 1 0 0.908647 1.393058 -2.475043 22 8 0 -1.845249 2.365294 -2.724932 23 8 0 -1.911140 -2.076406 -2.817425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495572 0.000000 3 C 2.517580 1.528376 0.000000 4 C 2.692351 2.523911 1.497336 0.000000 5 C 2.389457 2.898398 2.510282 1.439460 0.000000 6 C 1.436935 2.515073 2.892367 2.391501 1.354202 7 H 1.098413 2.216769 3.512463 3.781676 3.372887 8 H 2.119472 1.132189 2.162777 3.232535 3.809393 9 H 3.238277 2.164512 1.126383 2.108173 3.384933 10 H 3.786585 3.517711 2.215967 1.099442 2.187012 11 H 3.414558 3.978065 3.448789 2.195209 1.097793 12 H 2.193821 3.454675 3.972406 3.416260 2.156189 13 H 2.146810 1.119597 2.184584 3.295750 3.487525 14 H 3.278048 2.184021 1.119439 2.146080 2.986617 15 C 2.852430 2.954598 3.484610 3.748255 4.261640 16 C 2.100001 2.762356 3.134286 2.866584 3.033888 17 C 2.877081 3.133965 2.747106 2.053065 2.663271 18 C 3.775481 3.494510 2.935212 2.796816 3.862905 19 O 3.718369 3.349054 3.331338 3.673850 4.605442 20 H 2.484102 3.553898 4.072807 3.617778 3.386182 21 H 3.626392 4.079760 3.556657 2.461958 2.798660 22 O 4.870900 4.388925 3.515468 3.383553 4.629800 23 O 3.445836 3.534759 4.378439 4.849332 5.265972 6 7 8 9 10 6 C 0.000000 7 H 2.188657 0.000000 8 H 3.393201 2.495438 0.000000 9 H 3.807316 4.131536 2.228593 0.000000 10 H 3.374507 4.870268 4.128911 2.486554 0.000000 11 H 2.156756 4.317327 4.903978 4.280417 2.497068 12 H 1.097994 2.503225 4.292236 4.902496 4.317549 13 H 3.004705 2.603867 1.841739 2.913947 4.241636 14 H 3.466833 4.233186 2.921546 1.837273 2.590763 15 C 3.895073 3.021657 2.300270 3.216487 4.477779 16 C 2.697648 2.518941 2.699643 3.248882 3.662742 17 C 3.020668 3.660112 3.247705 2.701640 2.495754 18 C 4.259308 4.498848 3.228863 2.293358 2.970768 19 O 4.621499 4.160831 2.655397 2.638148 4.117985 20 H 2.823590 2.587750 3.571100 4.313322 4.406840 21 H 3.374080 4.397051 4.315507 3.588874 2.591962 22 O 5.252916 5.658927 4.132574 2.663283 3.170813 23 O 4.675143 3.240683 2.664738 4.113236 5.639718 11 12 13 14 15 11 H 0.000000 12 H 2.543938 0.000000 13 H 4.482780 3.771307 0.000000 14 H 3.750131 4.461068 2.301756 0.000000 15 C 5.225859 4.656263 3.956842 4.562915 0.000000 16 C 3.906705 3.410099 3.815780 4.223719 1.485559 17 C 3.371482 3.894854 4.223876 3.793551 2.359614 18 C 4.613663 5.227083 4.567840 3.933539 2.293154 19 O 5.519508 5.543700 4.365494 4.350871 1.411541 20 H 4.096747 3.194043 4.497705 5.112800 2.231020 21 H 3.160719 4.079719 5.122300 4.491409 3.303329 22 O 5.247103 6.252106 5.380004 4.311477 3.419058 23 O 6.263785 5.309380 4.338247 5.377542 1.223556 16 17 18 19 20 16 C 0.000000 17 C 1.462020 0.000000 18 C 2.360364 1.492320 0.000000 19 O 2.364190 2.366946 1.409450 0.000000 20 H 1.096943 2.240952 3.313958 3.305603 0.000000 21 H 2.234693 1.097984 2.232753 3.299729 2.601638 22 O 3.572967 2.506330 1.222881 2.236942 4.493561 23 O 2.502305 3.573362 3.417630 2.236087 2.930441 21 22 23 21 H 0.000000 22 O 2.931148 0.000000 23 O 4.483927 4.443151 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 -1.376836 1.349223 0.105998 2 6 0 -0.966388 0.777705 1.425709 3 6 0 -0.954805 -0.750623 1.429156 4 6 0 -1.335250 -1.342807 0.107567 5 6 0 -2.379167 -0.688628 -0.636968 6 6 0 -2.397281 0.665450 -0.639608 7 1 0 -1.274832 2.436492 -0.012121 8 1 0 0.091036 1.132880 1.619508 9 1 0 0.097682 -1.095656 1.634006 10 1 0 -1.232938 -2.433522 0.014588 11 1 0 -3.063462 -1.294422 -1.245165 12 1 0 -3.095706 1.249298 -1.253542 13 1 0 -1.647254 1.161369 2.227407 14 1 0 -1.642426 -1.140375 2.221881 15 6 0 1.447329 1.144565 -0.238333 16 6 0 0.268878 0.734781 -1.044692 17 6 0 0.253480 -0.727142 -1.037844 18 6 0 1.434472 -1.148533 -0.228704 19 8 0 2.081888 -0.004707 0.280278 20 1 0 0.021681 1.308115 -1.946616 21 1 0 0.018003 -1.293520 -1.948524 22 8 0 1.930661 -2.226338 0.067220 23 8 0 1.957654 2.216720 0.056863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2377339 0.8629351 0.6593779 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.6881436000 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=899243. SCF Done: E(RAM1) = -0.541378803551E-01 A.U. after 15 cycles Convg = 0.5834D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000652534 0.014496396 -0.034409870 2 6 0.002545640 0.003563436 -0.007951037 3 6 0.003894727 -0.002629527 -0.005995400 4 6 0.001433541 -0.015555946 -0.034394828 5 6 -0.003568499 0.013295502 -0.000825955 6 6 -0.004209303 -0.013307311 -0.001312935 7 1 -0.000523886 -0.002122824 0.000280723 8 1 -0.001914717 -0.001500685 0.009572809 9 1 -0.005176060 0.001374335 0.007830523 10 1 -0.000771087 0.001813331 -0.000266697 11 1 0.001013070 0.000211307 0.000171110 12 1 0.000832836 -0.000287471 0.000175335 13 1 -0.001070507 -0.000686173 -0.000472513 14 1 -0.001155938 0.000626344 -0.000167638 15 6 -0.000897248 0.000403033 -0.001503164 16 6 0.005213164 -0.005175553 0.035050841 17 6 0.001938359 0.006365081 0.033112616 18 6 0.001763151 -0.001954135 -0.001764842 19 8 0.000519419 0.000000238 -0.002085270 20 1 -0.001163545 0.000351592 0.000922247 21 1 -0.001096538 0.000069170 0.001068376 22 8 0.001195035 -0.004925916 0.001321940 23 8 0.001850920 0.005575776 0.001643629 ------------------------------------------------------------------- Cartesian Forces: Max 0.035050841 RMS 0.009372431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037632194 RMS 0.004956146 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -8.43D-03 DEPred=-8.10D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 3.27D-01 DXNew= 2.0182D+00 9.8217D-01 Trust test= 1.04D+00 RLast= 3.27D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01368 0.01527 0.01599 0.01727 0.02051 Eigenvalues --- 0.02077 0.02165 0.02304 0.02376 0.02466 Eigenvalues --- 0.02617 0.03325 0.03464 0.03766 0.04097 Eigenvalues --- 0.04396 0.05747 0.05895 0.06025 0.07101 Eigenvalues --- 0.07958 0.08174 0.10441 0.11017 0.12521 Eigenvalues --- 0.12996 0.13870 0.14576 0.15070 0.15904 Eigenvalues --- 0.16032 0.17516 0.18472 0.20626 0.20882 Eigenvalues --- 0.20940 0.22957 0.23822 0.28602 0.29920 Eigenvalues --- 0.31008 0.31026 0.31255 0.32022 0.33387 Eigenvalues --- 0.33541 0.33646 0.33685 0.33980 0.34670 Eigenvalues --- 0.34756 0.36079 0.38249 0.42744 0.44138 Eigenvalues --- 0.51272 0.51345 0.53684 0.68036 0.96960 Eigenvalues --- 1.128681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.03334062D-03 EMin= 1.36750835D-02 Quartic linear search produced a step of 0.06870. Iteration 1 RMS(Cart)= 0.02686424 RMS(Int)= 0.00051036 Iteration 2 RMS(Cart)= 0.00085739 RMS(Int)= 0.00013046 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00013046 Iteration 1 RMS(Cart)= 0.00002383 RMS(Int)= 0.00000608 Iteration 2 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000659 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000687 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82622 -0.00190 -0.00131 -0.01089 -0.01217 2.81405 R2 2.71541 -0.00394 -0.00189 -0.00589 -0.00779 2.70762 R3 2.07570 0.00205 -0.00005 0.00368 0.00364 2.07934 R4 3.96843 -0.03644 0.00000 0.00000 0.00000 3.96843 R5 2.88821 -0.00163 -0.00179 -0.00775 -0.00931 2.87890 R6 2.13953 -0.00605 -0.00035 -0.01253 -0.01283 2.12670 R7 2.11573 0.00002 -0.00018 0.00078 0.00060 2.11633 R8 2.82956 -0.00074 -0.00155 -0.00697 -0.00854 2.82102 R9 2.12856 -0.00185 0.00055 -0.00387 -0.00318 2.12537 R10 2.11543 0.00026 -0.00020 0.00206 0.00186 2.11729 R11 2.72018 -0.00361 -0.00184 -0.00545 -0.00732 2.71286 R12 2.07764 0.00181 -0.00011 0.00341 0.00331 2.08095 R13 3.87973 -0.03763 0.00000 0.00000 0.00000 3.87973 R14 2.55907 0.01133 -0.00381 0.01589 0.01202 2.57109 R15 2.07453 0.00098 -0.00062 0.00111 0.00050 2.07503 R16 2.07491 0.00087 -0.00065 0.00078 0.00014 2.07505 R17 4.34688 0.00207 0.00052 0.14842 0.14889 4.49577 R18 4.33382 0.00239 0.00135 0.14906 0.15064 4.48446 R19 2.80730 0.00197 0.00050 -0.00237 -0.00194 2.80536 R20 2.66743 -0.00360 0.00072 -0.00174 -0.00107 2.66636 R21 2.31219 -0.00600 0.00071 -0.00182 -0.00111 2.31108 R22 2.76282 -0.00646 -0.00026 -0.00591 -0.00627 2.75654 R23 2.07292 -0.00140 0.00001 -0.00232 -0.00230 2.07062 R24 2.82008 -0.00129 -0.00027 -0.00758 -0.00788 2.81219 R25 2.07489 -0.00119 0.00005 -0.00264 -0.00258 2.07231 R26 2.66347 -0.00389 0.00060 -0.00205 -0.00149 2.66198 R27 2.31091 -0.00510 0.00065 -0.00137 -0.00072 2.31019 A1 2.06114 -0.00051 0.00047 -0.00611 -0.00558 2.05556 A2 2.03495 -0.00004 -0.00029 0.00116 0.00083 2.03579 A3 2.07279 0.00037 -0.00054 0.00241 0.00181 2.07460 A4 1.96730 0.00214 -0.00096 0.00599 0.00491 1.97222 A5 1.86239 -0.00233 0.00105 0.02155 0.02249 1.88489 A6 1.91135 0.00006 0.00002 -0.01135 -0.01129 1.90006 A7 1.88203 0.00168 0.00003 0.01072 0.01034 1.89237 A8 1.92374 -0.00080 0.00068 -0.00880 -0.00809 1.91565 A9 1.91549 -0.00083 -0.00085 -0.01758 -0.01833 1.89715 A10 1.97313 0.00031 -0.00128 0.00229 0.00097 1.97410 A11 1.88999 0.00030 0.00070 0.00285 0.00301 1.89300 A12 1.92314 -0.00048 -0.00012 -0.00981 -0.01003 1.91311 A13 1.85124 0.00003 0.00314 0.03255 0.03565 1.88690 A14 1.90844 0.00067 -0.00070 -0.01043 -0.01122 1.89722 A15 1.91614 -0.00086 -0.00164 -0.01655 -0.01803 1.89811 A16 2.04998 0.00023 0.00077 -0.00412 -0.00328 2.04669 A17 2.03013 -0.00062 -0.00015 0.00011 -0.00007 2.03006 A18 2.06531 0.00051 -0.00036 0.00355 0.00315 2.06846 A19 2.05458 -0.00111 -0.00067 -0.00134 -0.00205 2.05253 A20 2.08039 0.00094 0.00073 0.00200 0.00268 2.08308 A21 2.14404 0.00021 -0.00027 0.00050 0.00019 2.14423 A22 2.05477 -0.00059 -0.00067 -0.00024 -0.00094 2.05383 A23 2.08154 0.00050 0.00079 0.00085 0.00159 2.08313 A24 2.14277 0.00015 -0.00026 0.00076 0.00045 2.14322 A25 1.99768 -0.01027 -0.00340 -0.06961 -0.07276 1.92492 A26 1.98668 -0.00991 -0.00078 -0.06811 -0.06860 1.91809 A27 1.54006 0.00074 0.00241 0.02095 0.02337 1.56343 A28 1.53498 0.00143 -0.00020 0.00863 0.00811 1.54309 A29 1.62634 -0.00155 -0.00180 -0.02110 -0.02277 1.60357 A30 1.90864 0.00152 -0.00036 0.00396 0.00344 1.91208 A31 2.35115 0.00032 0.00027 0.00364 0.00395 2.35509 A32 2.02340 -0.00183 0.00009 -0.00760 -0.00741 2.01599 A33 1.85630 -0.00119 -0.00003 -0.00069 -0.00091 1.85538 A34 2.07246 0.00046 0.00016 0.01452 0.01465 2.08711 A35 2.12246 0.00043 -0.00026 0.00119 0.00094 2.12341 A36 1.85101 -0.00018 0.00082 -0.00051 0.00017 1.85118 A37 2.11084 0.00057 0.00095 0.00261 0.00345 2.11429 A38 2.06437 -0.00013 0.00165 0.01066 0.01221 2.07658 A39 1.54338 0.00007 0.00121 0.01105 0.01230 1.55568 A40 1.52651 0.00095 0.00056 0.02054 0.02089 1.54739 A41 1.63112 -0.00069 -0.00069 -0.02697 -0.02755 1.60357 A42 1.90726 0.00239 -0.00034 0.00600 0.00550 1.91276 A43 2.34786 -0.00086 0.00034 0.00223 0.00256 2.35042 A44 2.02806 -0.00153 0.00000 -0.00823 -0.00806 2.02000 A45 1.89819 -0.00250 0.00038 -0.00565 -0.00570 1.89249 D1 0.64315 0.00013 0.00259 0.00541 0.00802 0.65117 D2 2.70583 0.00191 0.00277 0.03560 0.03847 2.74430 D3 -1.50515 -0.00037 0.00237 0.02087 0.02321 -1.48194 D4 -2.99918 -0.00013 0.00169 0.00100 0.00269 -2.99649 D5 -0.93649 0.00165 0.00186 0.03119 0.03314 -0.90335 D6 1.13571 -0.00063 0.00147 0.01645 0.01788 1.15359 D7 -0.68113 0.00094 -0.00190 -0.00134 -0.00323 -0.68436 D8 2.55505 0.00028 0.00008 -0.01699 -0.01691 2.53815 D9 2.97220 0.00134 -0.00106 0.00361 0.00257 2.97477 D10 -0.07480 0.00068 0.00093 -0.01204 -0.01111 -0.08591 D11 0.01566 -0.00039 -0.00101 -0.00398 -0.00501 0.01064 D12 2.06157 0.00002 0.00257 0.03949 0.04203 2.10361 D13 -2.12562 -0.00112 0.00094 0.01521 0.01610 -2.10952 D14 -2.03548 0.00016 -0.00177 -0.04082 -0.04272 -2.07819 D15 0.01044 0.00058 0.00181 0.00265 0.00433 0.01477 D16 2.10643 -0.00057 0.00018 -0.02164 -0.02160 2.08483 D17 2.15703 0.00062 -0.00116 -0.02088 -0.02204 2.13500 D18 -2.08024 0.00103 0.00242 0.02258 0.02501 -2.05522 D19 0.01576 -0.00012 0.00079 -0.00170 -0.00092 0.01484 D20 -0.69101 -0.00050 0.00058 -0.00079 -0.00048 -0.69148 D21 1.42679 0.00164 0.00005 0.02423 0.02444 1.45123 D22 -2.76051 0.00120 0.00040 0.00983 0.01022 -2.75029 D23 -0.66677 0.00017 -0.00138 0.00014 -0.00122 -0.66799 D24 3.02263 -0.00021 -0.00172 -0.00018 -0.00189 3.02074 D25 -2.73534 -0.00039 -0.00353 -0.02548 -0.02911 -2.76444 D26 0.95406 -0.00077 -0.00387 -0.02581 -0.02977 0.92428 D27 1.48267 0.00026 -0.00299 -0.01862 -0.02157 1.46110 D28 -1.11112 -0.00012 -0.00333 -0.01895 -0.02224 -1.13336 D29 -1.45409 -0.00253 -0.00192 -0.01425 -0.01636 -1.47045 D30 0.66866 -0.00198 -0.00137 0.00841 0.00748 0.67614 D31 2.72873 -0.00162 -0.00124 0.00577 0.00448 2.73321 D32 0.69212 -0.00067 0.00254 0.00079 0.00333 0.69545 D33 -2.54474 -0.00022 -0.00072 0.01397 0.01325 -2.53149 D34 -3.00850 -0.00064 0.00297 -0.00004 0.00292 -3.00558 D35 0.03782 -0.00020 -0.00029 0.01314 0.01285 0.05067 D36 -0.00491 0.00000 -0.00065 -0.00053 -0.00118 -0.00609 D37 3.03854 0.00071 -0.00266 0.01571 0.01306 3.05160 D38 -3.04750 -0.00050 0.00271 -0.01431 -0.01162 -3.05911 D39 -0.00405 0.00021 0.00069 0.00193 0.00262 -0.00143 D40 0.06995 -0.00058 -0.00439 -0.01027 -0.01437 0.05557 D41 -1.84025 -0.00200 -0.00391 -0.01282 -0.01662 -1.85687 D42 2.42069 -0.00025 -0.00400 -0.00586 -0.00980 2.41089 D43 -0.04497 -0.00227 -0.00367 -0.00955 -0.01342 -0.05839 D44 1.86406 0.00009 -0.00412 -0.00507 -0.00918 1.85488 D45 -2.39266 -0.00139 -0.00407 -0.01185 -0.01609 -2.40876 D46 -1.56411 -0.00165 -0.00293 0.01417 0.01160 -1.55251 D47 2.24725 -0.00139 -0.00266 -0.00383 -0.00630 2.24095 D48 -0.04211 0.00006 -0.00226 0.03054 0.02837 -0.01374 D49 -2.51394 0.00032 -0.00199 0.01254 0.01047 -2.50346 D50 3.10055 -0.00020 -0.00279 0.02307 0.02038 3.12093 D51 0.62872 0.00005 -0.00252 0.00507 0.00248 0.63120 D52 1.60062 0.00074 0.00145 -0.01464 -0.01327 1.58736 D53 0.07503 -0.00047 -0.00106 -0.03972 -0.04080 0.03423 D54 -3.06741 -0.00026 -0.00064 -0.03380 -0.03453 -3.10193 D55 -0.00511 0.00024 0.00443 -0.01030 -0.00578 -0.01088 D56 -2.41993 0.00004 -0.00005 -0.02970 -0.02975 -2.44968 D57 2.44313 -0.00004 0.00435 0.01460 0.01903 2.46216 D58 0.02831 -0.00024 -0.00013 -0.00480 -0.00495 0.02336 D59 1.56504 0.00049 -0.00424 0.01230 0.00775 1.57279 D60 0.05079 -0.00043 -0.00528 -0.01309 -0.01856 0.03222 D61 -3.08970 -0.00044 -0.00401 -0.01460 -0.01875 -3.10845 D62 -2.28037 0.00103 -0.00026 0.02728 0.02693 -2.25344 D63 2.48856 0.00011 -0.00131 0.00189 0.00062 2.48918 D64 -0.65193 0.00010 -0.00004 0.00038 0.00043 -0.65150 D65 -1.60446 0.00031 0.00247 0.01429 0.01675 -1.58772 D66 -0.07825 0.00058 0.00397 0.03289 0.03695 -0.04130 D67 3.06246 0.00059 0.00296 0.03410 0.03710 3.09956 Item Value Threshold Converged? Maximum Force 0.011478 0.000450 NO RMS Force 0.001946 0.000300 NO Maximum Displacement 0.109724 0.001800 NO RMS Displacement 0.027183 0.001200 NO Predicted change in Energy=-1.693906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089671 -1.274351 -0.161241 2 6 0 -1.175871 -0.684145 0.356027 3 6 0 -1.159732 0.839145 0.371061 4 6 0 0.114788 1.416702 -0.149065 5 6 0 1.332379 0.737053 0.192185 6 6 0 1.319115 -0.623407 0.181811 7 1 0 0.093681 -2.361429 -0.331508 8 1 0 -2.016208 -1.024396 -0.310746 9 1 0 -2.001532 1.210629 -0.275715 10 1 0 0.140305 2.510615 -0.272877 11 1 0 2.244439 1.322582 0.368340 12 1 0 2.220414 -1.228295 0.347706 13 1 0 -1.359453 -1.071052 1.390826 14 1 0 -1.320116 1.206648 1.417276 15 6 0 -1.319010 -1.017546 -2.585340 16 6 0 0.043912 -0.616255 -2.154936 17 6 0 0.049285 0.841991 -2.118961 18 6 0 -1.310897 1.269451 -2.545307 19 8 0 -2.109911 0.134019 -2.783408 20 1 0 0.911625 -1.186142 -2.505529 21 1 0 0.918626 1.414567 -2.463885 22 8 0 -1.855588 2.349050 -2.724965 23 8 0 -1.877654 -2.083733 -2.801703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489130 0.000000 3 C 2.512214 1.523450 0.000000 4 C 2.691198 2.516838 1.492817 0.000000 5 C 2.390602 2.887554 2.500607 1.435585 0.000000 6 C 1.432810 2.501798 2.884364 2.392055 1.360564 7 H 1.100338 2.213085 3.508321 3.782592 3.377753 8 H 2.125926 1.125400 2.161295 3.244417 3.816894 9 H 3.249825 2.161246 1.124699 2.130097 3.399730 10 H 3.786951 3.512027 2.213270 1.101193 2.186972 11 H 3.415778 3.965555 3.438327 2.193622 1.098056 12 H 2.191167 3.439611 3.962353 3.417083 2.162264 13 H 2.133121 1.119914 2.174548 3.276212 3.457158 14 H 3.261069 2.173052 1.120422 2.134594 2.959239 15 C 2.815420 2.963661 3.494707 3.730519 4.221744 16 C 2.100000 2.792385 3.153983 2.856826 3.000094 17 C 2.883263 3.155260 2.768021 2.053065 2.645513 18 C 3.757165 3.500359 2.951816 2.792174 3.842424 19 O 3.701004 3.376074 3.369083 3.678903 4.589898 20 H 2.485774 3.577449 4.082533 3.600370 3.339666 21 H 3.635879 4.091872 3.561967 2.450420 2.772170 22 O 4.846210 4.376620 3.514173 3.374451 4.612097 23 O 3.390797 3.524571 4.373221 4.822795 5.217711 6 7 8 9 10 6 C 0.000000 7 H 2.187671 0.000000 8 H 3.395260 2.497943 0.000000 9 H 3.820957 4.141573 2.235348 0.000000 10 H 3.379116 4.872619 4.141049 2.505481 0.000000 11 H 2.162843 4.322902 4.911474 4.295998 2.499992 12 H 1.098067 2.503661 4.292331 4.915469 4.323358 13 H 2.972680 2.596748 1.824514 2.897533 4.224396 14 H 3.441077 4.217610 2.906572 1.824983 2.586460 15 C 3.843459 2.980181 2.379057 3.281001 4.463743 16 C 2.662063 2.524479 2.794943 3.324577 3.650856 17 C 3.008889 3.668632 3.319534 2.781959 2.490104 18 C 4.235215 4.478508 3.279094 2.373075 2.968234 19 O 4.596133 4.134597 2.732171 2.731183 4.124857 20 H 2.775701 2.603210 3.662709 4.382130 4.386989 21 H 3.363546 4.414263 4.381530 3.654723 2.570529 22 O 5.231022 5.631776 4.151432 2.704834 3.165822 23 O 4.610124 3.172561 2.710398 4.153165 5.619177 11 12 13 14 15 11 H 0.000000 12 H 2.551074 0.000000 13 H 4.445559 3.732060 0.000000 14 H 3.717493 4.428124 2.278193 0.000000 15 C 5.186385 4.601597 3.976732 4.579080 0.000000 16 C 3.868892 3.372680 3.840403 4.236064 1.484532 17 C 3.352065 3.883856 4.238264 3.809620 2.355337 18 C 4.597018 5.203693 4.579678 3.963091 2.287361 19 O 5.505140 5.514662 4.409037 4.406819 1.410977 20 H 4.040941 3.139371 4.511388 5.108278 2.238420 21 H 3.128536 4.072397 5.121206 4.485377 3.307104 22 O 5.237594 6.233177 5.374289 4.330124 3.411946 23 O 6.216414 5.238770 4.344117 5.379334 1.222968 16 17 18 19 20 16 C 0.000000 17 C 1.458700 0.000000 18 C 2.354524 1.488149 0.000000 19 O 2.365765 2.367455 1.408660 0.000000 20 H 1.095725 2.237495 3.312268 3.309036 0.000000 21 H 2.232670 1.096618 2.235724 3.303625 2.601052 22 O 3.567362 2.503399 1.222498 2.230350 4.494797 23 O 2.502841 3.569186 3.410394 2.229955 2.945075 21 22 23 21 H 0.000000 22 O 2.938994 0.000000 23 O 4.491259 4.433502 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 -1.360181 1.341712 0.118430 2 6 0 -0.987579 0.755538 1.435653 3 6 0 -0.973754 -0.767823 1.426772 4 6 0 -1.322278 -1.349131 0.096691 5 6 0 -2.349183 -0.690689 -0.660160 6 6 0 -2.364653 0.669758 -0.651284 7 1 0 -1.252868 2.431951 0.015438 8 1 0 0.044523 1.119090 1.698559 9 1 0 0.059985 -1.116203 1.700563 10 1 0 -1.213984 -2.440480 -0.002588 11 1 0 -3.029778 -1.290160 -1.279152 12 1 0 -3.058359 1.260708 -1.263902 13 1 0 -1.706281 1.123112 2.211904 14 1 0 -1.698003 -1.154951 2.188967 15 6 0 1.426078 1.151130 -0.237982 16 6 0 0.265305 0.725427 -1.059700 17 6 0 0.267537 -0.733216 -1.047079 18 6 0 1.442774 -1.136148 -0.227902 19 8 0 2.090971 0.013052 0.265558 20 1 0 0.002745 1.292418 -1.959809 21 1 0 0.026164 -1.308505 -1.948940 22 8 0 1.941699 -2.205488 0.091608 23 8 0 1.912512 2.227896 0.077626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2350428 0.8686133 0.6651015 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.0180876353 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=899243. SCF Done: E(RAM1) = -0.562150337199E-01 A.U. after 14 cycles Convg = 0.5333D-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 0.003534759 0.011045967 -0.035562456 2 6 -0.000397812 0.001909829 -0.004252096 3 6 0.000409823 -0.000951582 -0.003115646 4 6 0.001796548 -0.010925173 -0.035666230 5 6 -0.000816738 0.005969098 0.001335981 6 6 -0.000779371 -0.005831545 0.001641565 7 1 -0.000570369 -0.001042995 -0.000026570 8 1 -0.002729771 -0.002061159 0.004147370 9 1 -0.002632009 0.002073368 0.004089808 10 1 -0.000685504 0.000934483 0.000029642 11 1 0.000906126 -0.000298119 -0.000436976 12 1 0.001029172 0.000215619 -0.000511352 13 1 -0.001140052 -0.001259565 0.000990352 14 1 -0.001165322 0.001252154 0.000668516 15 6 -0.001357056 -0.000505562 -0.004174441 16 6 0.001069136 -0.006771816 0.034981753 17 6 0.002146656 0.005516619 0.034294677 18 6 -0.001005819 0.000345358 -0.002622765 19 8 0.001659028 -0.000293225 0.000733056 20 1 -0.001306181 -0.000494379 0.000543700 21 1 -0.000901480 0.000639910 0.000063721 22 8 0.001239607 -0.002539301 0.001128854 23 8 0.001696628 0.003072017 0.001719536 ------------------------------------------------------------------- Cartesian Forces: Max 0.035666230 RMS 0.008937823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034450176 RMS 0.004359984 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -2.08D-03 DEPred=-1.69D-03 R= 1.23D+00 SS= 1.41D+00 RLast= 2.95D-01 DXNew= 2.0182D+00 8.8575D-01 Trust test= 1.23D+00 RLast= 2.95D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01050 0.01456 0.01692 0.01728 0.02023 Eigenvalues --- 0.02081 0.02153 0.02296 0.02342 0.02418 Eigenvalues --- 0.02625 0.03384 0.03486 0.03615 0.04140 Eigenvalues --- 0.04659 0.05567 0.05743 0.06019 0.07095 Eigenvalues --- 0.07815 0.08230 0.10615 0.11458 0.12429 Eigenvalues --- 0.12897 0.13813 0.14542 0.15127 0.15925 Eigenvalues --- 0.16031 0.17517 0.18524 0.20640 0.20801 Eigenvalues --- 0.21108 0.22942 0.23717 0.29056 0.29938 Eigenvalues --- 0.31007 0.31060 0.31264 0.32091 0.33448 Eigenvalues --- 0.33541 0.33684 0.33730 0.34482 0.34688 Eigenvalues --- 0.34823 0.36640 0.39908 0.42857 0.45395 Eigenvalues --- 0.50609 0.51361 0.53483 0.70226 0.96950 Eigenvalues --- 1.108051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.44612972D-03 EMin= 1.05041141D-02 Quartic linear search produced a step of 0.53250. Iteration 1 RMS(Cart)= 0.02205556 RMS(Int)= 0.00073430 Iteration 2 RMS(Cart)= 0.00079122 RMS(Int)= 0.00034529 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00034529 Iteration 1 RMS(Cart)= 0.00003460 RMS(Int)= 0.00000846 Iteration 2 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000916 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000955 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81405 0.00439 -0.00648 0.01306 0.00675 2.82080 R2 2.70762 0.00006 -0.00415 -0.00017 -0.00442 2.70320 R3 2.07934 0.00103 0.00194 0.00236 0.00430 2.08364 R4 3.96843 -0.03445 0.00000 0.00000 0.00000 3.96843 R5 2.87890 0.00210 -0.00496 0.00600 0.00195 2.88086 R6 2.12670 -0.00078 -0.00683 0.00519 -0.00143 2.12527 R7 2.11633 0.00154 0.00032 0.00718 0.00750 2.12383 R8 2.82102 0.00283 -0.00455 0.00510 0.00058 2.82159 R9 2.12537 -0.00074 -0.00169 0.00209 0.00069 2.12607 R10 2.11729 0.00120 0.00099 0.00565 0.00664 2.12393 R11 2.71286 0.00014 -0.00390 -0.00055 -0.00466 2.70820 R12 2.08095 0.00091 0.00176 0.00188 0.00364 2.08460 R13 3.87973 -0.03433 0.00000 0.00000 0.00000 3.87973 R14 2.57109 0.00502 0.00640 0.00446 0.01054 2.58163 R15 2.07503 0.00052 0.00026 0.00080 0.00106 2.07609 R16 2.07505 0.00065 0.00007 0.00132 0.00139 2.07644 R17 4.49577 -0.00033 0.07928 0.07121 0.15044 4.64621 R18 4.48446 -0.00025 0.08022 0.07128 0.15181 4.63627 R19 2.80536 0.00009 -0.00103 -0.00523 -0.00633 2.79903 R20 2.66636 -0.00209 -0.00057 -0.00350 -0.00440 2.66196 R21 2.31108 -0.00376 -0.00059 -0.00330 -0.00389 2.30718 R22 2.75654 -0.00358 -0.00334 -0.00698 -0.01048 2.74606 R23 2.07062 -0.00095 -0.00123 -0.00299 -0.00422 2.06640 R24 2.81219 0.00031 -0.00420 -0.00269 -0.00697 2.80522 R25 2.07231 -0.00040 -0.00137 -0.00083 -0.00220 2.07010 R26 2.66198 -0.00168 -0.00080 -0.00194 -0.00309 2.65889 R27 2.31019 -0.00296 -0.00039 -0.00250 -0.00288 2.30730 A1 2.05556 0.00001 -0.00297 -0.00384 -0.00650 2.04906 A2 2.03579 -0.00045 0.00044 -0.00354 -0.00320 2.03259 A3 2.07460 0.00031 0.00096 0.00260 0.00324 2.07784 A4 1.97222 -0.00002 0.00262 -0.00507 -0.00301 1.96921 A5 1.88489 -0.00009 0.01198 0.03679 0.04789 1.93278 A6 1.90006 0.00032 -0.00601 -0.01363 -0.01938 1.88068 A7 1.89237 0.00077 0.00551 0.01449 0.01959 1.91196 A8 1.91565 0.00001 -0.00431 -0.00541 -0.01015 1.90550 A9 1.89715 -0.00104 -0.00976 -0.02761 -0.03707 1.86008 A10 1.97410 -0.00029 0.00052 -0.00758 -0.00727 1.96682 A11 1.89300 0.00098 0.00160 0.01600 0.01736 1.91037 A12 1.91311 0.00019 -0.00534 0.00031 -0.00554 1.90757 A13 1.88690 -0.00032 0.01899 0.02624 0.04452 1.93142 A14 1.89722 0.00050 -0.00597 -0.00862 -0.01450 1.88272 A15 1.89811 -0.00112 -0.00960 -0.02714 -0.03645 1.86166 A16 2.04669 0.00041 -0.00175 -0.00339 -0.00497 2.04172 A17 2.03006 -0.00081 -0.00004 -0.00587 -0.00594 2.02413 A18 2.06846 0.00021 0.00168 0.00145 0.00288 2.07133 A19 2.05253 -0.00001 -0.00109 -0.00404 -0.00528 2.04724 A20 2.08308 0.00068 0.00143 0.00699 0.00836 2.09144 A21 2.14423 -0.00069 0.00010 -0.00506 -0.00498 2.13925 A22 2.05383 -0.00040 -0.00050 -0.00579 -0.00638 2.04745 A23 2.08313 0.00084 0.00085 0.00772 0.00842 2.09155 A24 2.14322 -0.00047 0.00024 -0.00445 -0.00433 2.13889 A25 1.92492 -0.00728 -0.03874 -0.03517 -0.07284 1.85207 A26 1.91809 -0.00735 -0.03653 -0.03628 -0.07183 1.84626 A27 1.56343 -0.00227 0.01245 -0.01736 -0.00482 1.55861 A28 1.54309 0.00177 0.00432 0.00496 0.00881 1.55190 A29 1.60357 -0.00019 -0.01212 -0.02496 -0.03692 1.56665 A30 1.91208 0.00033 0.00183 0.00080 0.00258 1.91466 A31 2.35509 -0.00053 0.00210 -0.00181 -0.00022 2.35487 A32 2.01599 0.00020 -0.00394 0.00128 -0.00300 2.01299 A33 1.85538 0.00011 -0.00049 0.00097 0.00033 1.85571 A34 2.08711 -0.00093 0.00780 -0.00387 0.00380 2.09092 A35 2.12341 0.00049 0.00050 0.00903 0.00951 2.13292 A36 1.85118 -0.00028 0.00009 -0.00038 -0.00043 1.85074 A37 2.11429 0.00064 0.00184 0.01073 0.01247 2.12676 A38 2.07658 -0.00062 0.00650 0.00100 0.00730 2.08387 A39 1.55568 -0.00196 0.00655 -0.00611 0.00051 1.55619 A40 1.54739 0.00164 0.01112 0.00572 0.01658 1.56397 A41 1.60357 -0.00005 -0.01467 -0.02099 -0.03551 1.56806 A42 1.91276 0.00037 0.00293 0.00024 0.00315 1.91591 A43 2.35042 -0.00040 0.00137 -0.00090 0.00019 2.35061 A44 2.02000 0.00003 -0.00429 0.00068 -0.00370 2.01631 A45 1.89249 -0.00057 -0.00304 -0.00223 -0.00545 1.88704 D1 0.65117 0.00017 0.00427 0.01378 0.01786 0.66903 D2 2.74430 0.00106 0.02049 0.05366 0.07498 2.81928 D3 -1.48194 -0.00005 0.01236 0.03387 0.04614 -1.43580 D4 -2.99649 0.00003 0.00143 0.00503 0.00623 -2.99026 D5 -0.90335 0.00092 0.01765 0.04492 0.06335 -0.84001 D6 1.15359 -0.00019 0.00952 0.02512 0.03451 1.18810 D7 -0.68436 -0.00019 -0.00172 -0.02421 -0.02580 -0.71016 D8 2.53815 0.00034 -0.00900 0.00984 0.00094 2.53908 D9 2.97477 0.00018 0.00137 -0.01339 -0.01186 2.96291 D10 -0.08591 0.00071 -0.00591 0.02066 0.01488 -0.07103 D11 0.01064 0.00016 -0.00267 0.01220 0.00947 0.02011 D12 2.10361 0.00025 0.02238 0.05136 0.07365 2.17726 D13 -2.10952 -0.00042 0.00857 0.02818 0.03660 -2.07292 D14 -2.07819 -0.00024 -0.02275 -0.04059 -0.06347 -2.14166 D15 0.01477 -0.00015 0.00231 -0.00143 0.00072 0.01549 D16 2.08483 -0.00082 -0.01150 -0.02461 -0.03634 2.04849 D17 2.13500 0.00056 -0.01173 -0.01268 -0.02431 2.11069 D18 -2.05522 0.00065 0.01332 0.02648 0.03988 -2.01535 D19 0.01484 -0.00002 -0.00049 0.00330 0.00282 0.01766 D20 -0.69148 0.00098 -0.00025 -0.02579 -0.02688 -0.71836 D21 1.45123 0.00136 0.01301 -0.00096 0.01340 1.46462 D22 -2.75029 0.00121 0.00544 -0.01491 -0.00890 -2.75919 D23 -0.66799 -0.00041 -0.00065 -0.03108 -0.03153 -0.69951 D24 3.02074 -0.00014 -0.00101 -0.01748 -0.01828 3.00246 D25 -2.76444 -0.00124 -0.01550 -0.06433 -0.08050 -2.84494 D26 0.92428 -0.00097 -0.01585 -0.05074 -0.06725 0.85703 D27 1.46110 0.00000 -0.01148 -0.04189 -0.05330 1.40780 D28 -1.13336 0.00027 -0.01184 -0.02830 -0.04005 -1.17341 D29 -1.47045 -0.00115 -0.00871 0.00443 -0.00551 -1.47597 D30 0.67614 -0.00110 0.00398 0.02094 0.02576 0.70190 D31 2.73321 -0.00130 0.00238 0.01038 0.01215 2.74535 D32 0.69545 0.00037 0.00177 0.02370 0.02533 0.72077 D33 -2.53149 0.00001 0.00706 -0.00336 0.00359 -2.52790 D34 -3.00558 -0.00023 0.00156 0.00742 0.00881 -2.99677 D35 0.05067 -0.00059 0.00684 -0.01964 -0.01293 0.03774 D36 -0.00609 0.00021 -0.00063 0.00590 0.00526 -0.00083 D37 3.05160 -0.00028 0.00696 -0.02881 -0.02163 3.02997 D38 -3.05911 0.00051 -0.00619 0.03335 0.02693 -3.03218 D39 -0.00143 0.00002 0.00140 -0.00136 0.00005 -0.00138 D40 0.05557 0.00059 -0.00765 0.01708 0.00929 0.06486 D41 -1.85687 0.00021 -0.00885 0.01581 0.00674 -1.85013 D42 2.41089 -0.00003 -0.00522 0.01404 0.00900 2.41989 D43 -0.05839 -0.00054 -0.00715 -0.01359 -0.02060 -0.07899 D44 1.85488 -0.00015 -0.00489 -0.01330 -0.01781 1.83708 D45 -2.40876 -0.00008 -0.00857 -0.01226 -0.02101 -2.42977 D46 -1.55251 -0.00190 0.00618 -0.02288 -0.01625 -1.56876 D47 2.24095 -0.00173 -0.00335 -0.03459 -0.03765 2.20330 D48 -0.01374 -0.00083 0.01511 -0.02380 -0.00867 -0.02240 D49 -2.50346 -0.00066 0.00558 -0.03551 -0.03007 -2.53353 D50 3.12093 0.00065 0.01085 0.02977 0.04072 -3.12154 D51 0.63120 0.00082 0.00132 0.01806 0.01932 0.65052 D52 1.58736 -0.00071 -0.00707 0.00638 -0.00076 1.58659 D53 0.03423 0.00109 -0.02173 0.02308 0.00129 0.03552 D54 -3.10193 -0.00008 -0.01839 -0.01893 -0.03740 -3.13933 D55 -0.01088 0.00026 -0.00308 0.01496 0.01197 0.00109 D56 -2.44968 0.00090 -0.01584 0.00138 -0.01459 -2.46427 D57 2.46216 -0.00057 0.01013 0.02095 0.03126 2.49343 D58 0.02336 0.00007 -0.00264 0.00737 0.00470 0.02806 D59 1.57279 0.00143 0.00413 0.00234 0.00608 1.57887 D60 0.03222 0.00040 -0.00989 -0.00155 -0.01164 0.02058 D61 -3.10845 -0.00059 -0.00998 -0.03323 -0.04336 3.13138 D62 -2.25344 0.00141 0.01434 0.02027 0.03445 -2.21899 D63 2.48918 0.00038 0.00033 0.01638 0.01673 2.50591 D64 -0.65150 -0.00061 0.00023 -0.01530 -0.01499 -0.66648 D65 -1.58772 0.00060 0.00892 -0.00888 0.00007 -1.58764 D66 -0.04130 -0.00092 0.01968 -0.01334 0.00648 -0.03483 D67 3.09956 -0.00013 0.01976 0.01167 0.03147 3.13103 Item Value Threshold Converged? Maximum Force 0.005144 0.000450 NO RMS Force 0.001039 0.000300 NO Maximum Displacement 0.096366 0.001800 NO RMS Displacement 0.021828 0.001200 NO Predicted change in Energy=-1.014068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097751 -1.272121 -0.172518 2 6 0 -1.175049 -0.683927 0.339500 3 6 0 -1.156212 0.840309 0.359547 4 6 0 0.122094 1.407469 -0.163599 5 6 0 1.332150 0.736756 0.210218 6 6 0 1.318688 -0.629306 0.204784 7 1 0 0.098785 -2.359945 -0.352501 8 1 0 -2.051599 -1.041461 -0.267666 9 1 0 -2.033538 1.233635 -0.224720 10 1 0 0.144337 2.501659 -0.301902 11 1 0 2.247136 1.318492 0.387268 12 1 0 2.222626 -1.230115 0.375945 13 1 0 -1.332485 -1.064979 1.385027 14 1 0 -1.285837 1.199466 1.416634 15 6 0 -1.314571 -1.012183 -2.613082 16 6 0 0.038023 -0.608706 -2.164079 17 6 0 0.042678 0.844174 -2.136280 18 6 0 -1.312690 1.267051 -2.569602 19 8 0 -2.107636 0.133455 -2.820087 20 1 0 0.910355 -1.188417 -2.478245 21 1 0 0.914784 1.425713 -2.454494 22 8 0 -1.868527 2.343481 -2.721642 23 8 0 -1.878996 -2.078802 -2.798458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492701 0.000000 3 C 2.513538 1.524484 0.000000 4 C 2.679715 2.511896 1.493123 0.000000 5 C 2.388684 2.884632 2.494989 1.433119 0.000000 6 C 1.430473 2.497971 2.882508 2.390815 1.366140 7 H 1.102614 2.215977 3.510506 3.772219 3.380444 8 H 2.163785 1.124642 2.176275 3.276130 3.852296 9 H 3.289974 2.175406 1.125066 2.163493 3.429857 10 H 3.776284 3.507154 2.211114 1.103120 2.188161 11 H 3.412402 3.965264 3.436889 2.197084 1.098618 12 H 2.194919 3.441489 3.962760 3.414702 2.165408 13 H 2.124718 1.123883 2.170899 3.259914 3.424428 14 H 3.247839 2.172478 1.123935 2.126657 2.919486 15 C 2.831709 2.974048 3.506184 3.730775 4.246757 16 C 2.100000 2.783003 3.145556 2.841469 3.020318 17 C 2.887577 3.153956 2.768845 2.053065 2.679613 18 C 3.765999 3.505443 2.964204 2.804848 3.873473 19 O 3.721425 3.394234 3.393365 3.694826 4.623727 20 H 2.446162 3.541625 4.054564 3.566169 3.333472 21 H 3.626743 4.077301 3.542675 2.424230 2.783801 22 O 4.841163 4.360814 3.501520 3.373763 4.628359 23 O 3.384351 3.505424 4.360805 4.806342 5.224075 6 7 8 9 10 6 C 0.000000 7 H 2.189484 0.000000 8 H 3.428107 2.523836 0.000000 9 H 3.859073 4.180544 2.275572 0.000000 10 H 3.382126 4.862080 4.168573 2.521305 0.000000 11 H 2.165464 4.323606 4.947468 4.325032 2.509303 12 H 1.098804 2.513534 4.326526 4.954371 4.324916 13 H 2.934536 2.597012 1.802518 2.892470 4.212794 14 H 3.405369 4.209088 2.906030 1.803959 2.587367 15 C 3.875696 2.987351 2.458667 3.356320 4.451634 16 C 2.692961 2.520386 2.854851 3.383296 3.626758 17 C 3.046297 3.667615 3.381321 2.848932 2.474375 18 C 4.268201 4.479163 3.342772 2.453407 2.964734 19 O 4.633719 4.144191 2.810413 2.819897 4.125655 20 H 2.770918 2.559280 3.698841 4.428455 4.352001 21 H 3.384967 4.406295 4.434928 3.701538 2.526836 22 O 5.249741 5.621865 4.184895 2.737445 3.151473 23 O 4.620140 3.158064 2.740580 4.197648 5.595292 11 12 13 14 15 11 H 0.000000 12 H 2.548750 0.000000 13 H 4.414764 3.699234 0.000000 14 H 3.681801 4.392631 2.265145 0.000000 15 C 5.207677 4.636112 3.998498 4.596828 0.000000 16 C 3.886340 3.407398 3.831791 4.224167 1.481184 17 C 3.384214 3.919964 4.235037 3.809774 2.348516 18 C 4.627968 5.235508 4.591061 3.986899 2.279649 19 O 5.536739 5.552037 4.440730 4.445396 1.408648 20 H 4.035187 3.141686 4.468829 5.069055 2.235963 21 H 3.140425 4.095761 5.098596 4.458649 3.307341 22 O 5.258765 6.253253 5.363736 4.332854 3.402812 23 O 6.222172 5.255513 4.339131 5.372698 1.220908 16 17 18 19 20 16 C 0.000000 17 C 1.453154 0.000000 18 C 2.346772 1.484459 0.000000 19 O 2.363261 2.365707 1.407026 0.000000 20 H 1.093494 2.236343 3.313548 3.312472 0.000000 21 H 2.234259 1.095452 2.236082 3.307357 2.614242 22 O 3.558260 2.498655 1.220972 2.225102 4.500637 23 O 2.497715 3.560211 3.401148 2.224146 2.945471 21 22 23 21 H 0.000000 22 O 2.942871 0.000000 23 O 4.495013 4.422962 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 -1.367165 1.334196 0.108282 2 6 0 -0.986264 0.750039 1.428066 3 6 0 -0.972323 -0.774349 1.418248 4 6 0 -1.316418 -1.344909 0.082030 5 6 0 -2.365461 -0.699010 -0.650196 6 6 0 -2.389989 0.666841 -0.636515 7 1 0 -1.254234 2.425975 0.003290 8 1 0 0.018113 1.133412 1.758329 9 1 0 0.034669 -1.142100 1.759568 10 1 0 -1.190357 -2.435606 -0.024566 11 1 0 -3.045267 -1.296529 -1.272930 12 1 0 -3.090452 1.251704 -1.248605 13 1 0 -1.731975 1.107527 2.189138 14 1 0 -1.724032 -1.157427 2.160821 15 6 0 1.435811 1.151775 -0.250362 16 6 0 0.269684 0.720240 -1.055241 17 6 0 0.284131 -0.732827 -1.048755 18 6 0 1.461867 -1.127679 -0.235953 19 8 0 2.112285 0.021743 0.249337 20 1 0 -0.025362 1.296224 -1.936671 21 1 0 0.023900 -1.317554 -1.937794 22 8 0 1.948926 -2.192900 0.108796 23 8 0 1.896510 2.229716 0.090840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2419651 0.8629891 0.6620547 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.7125921876 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=899243. SCF Done: E(RAM1) = -0.566688680694E-01 A.U. after 13 cycles Convg = 0.6576D-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 -0.004255753 0.008807072 -0.033707700 2 6 -0.000251428 0.000661408 0.001753130 3 6 -0.001131149 -0.001465861 0.001063724 4 6 -0.003595599 -0.005578395 -0.034477906 5 6 0.000365655 -0.000382893 -0.001686884 6 6 0.000380714 0.000401944 -0.001743460 7 1 -0.000450174 0.000481128 0.000191142 8 1 0.001456323 -0.000847367 -0.000265444 9 1 0.001539731 0.000726758 0.000101543 10 1 -0.000250338 0.000094072 0.000597737 11 1 -0.000044082 -0.000197534 0.000143779 12 1 -0.000025340 0.000243201 0.000092672 13 1 -0.000547528 -0.000470999 0.000800233 14 1 -0.000432036 0.000282963 0.000550075 15 6 -0.003200787 -0.001202660 0.001647125 16 6 0.005743246 -0.008802123 0.033468069 17 6 0.006406160 0.005951117 0.036121466 18 6 -0.003160820 0.001730472 0.000764741 19 8 0.001386164 0.000258873 -0.000918748 20 1 0.000122754 -0.000748428 -0.001606408 21 1 -0.000337063 0.000540875 -0.001468844 22 8 0.000144693 0.001605269 -0.000513771 23 8 0.000136657 -0.002088892 -0.000906271 ------------------------------------------------------------------- Cartesian Forces: Max 0.036121466 RMS 0.008634464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034688517 RMS 0.004421932 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -4.54D-04 DEPred=-1.01D-03 R= 4.48D-01 Trust test= 4.48D-01 RLast= 3.63D-01 DXMaxT set to 1.20D+00 ITU= 0 1 1 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00985 0.01514 0.01729 0.01801 0.02018 Eigenvalues --- 0.02124 0.02174 0.02311 0.02338 0.02411 Eigenvalues --- 0.02644 0.03417 0.03483 0.03587 0.04138 Eigenvalues --- 0.04957 0.05532 0.05984 0.06581 0.07063 Eigenvalues --- 0.07809 0.08472 0.10823 0.12288 0.12497 Eigenvalues --- 0.13631 0.13887 0.14532 0.15287 0.15878 Eigenvalues --- 0.16106 0.17641 0.18515 0.20614 0.20890 Eigenvalues --- 0.21215 0.23309 0.23904 0.29067 0.29988 Eigenvalues --- 0.30987 0.31013 0.31205 0.32563 0.33500 Eigenvalues --- 0.33544 0.33685 0.33793 0.34529 0.34752 Eigenvalues --- 0.34960 0.39545 0.40921 0.42854 0.45273 Eigenvalues --- 0.50436 0.51228 0.53549 0.69282 0.96961 Eigenvalues --- 1.107601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.66719486D-04 EMin= 9.84593291D-03 Quartic linear search produced a step of -0.34851. Iteration 1 RMS(Cart)= 0.02424725 RMS(Int)= 0.00025044 Iteration 2 RMS(Cart)= 0.00042365 RMS(Int)= 0.00011695 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011695 Iteration 1 RMS(Cart)= 0.00002623 RMS(Int)= 0.00000608 Iteration 2 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000657 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000683 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82080 -0.00196 -0.00235 0.00477 0.00235 2.82315 R2 2.70320 0.00097 0.00154 -0.00086 0.00070 2.70391 R3 2.08364 -0.00051 -0.00150 0.00147 -0.00003 2.08361 R4 3.96843 -0.03469 0.00000 0.00000 0.00000 3.96842 R5 2.88086 0.00103 -0.00068 0.00654 0.00563 2.88649 R6 2.12527 -0.00258 0.00050 -0.00257 -0.00214 2.12313 R7 2.12383 0.00098 -0.00261 0.00798 0.00536 2.12919 R8 2.82159 -0.00051 -0.00020 0.00183 0.00166 2.82325 R9 2.12607 -0.00347 -0.00024 -0.00350 -0.00384 2.12223 R10 2.12393 0.00066 -0.00231 0.00625 0.00394 2.12787 R11 2.70820 0.00069 0.00162 -0.00113 0.00057 2.70878 R12 2.08460 0.00001 -0.00127 0.00187 0.00060 2.08520 R13 3.87973 -0.03378 0.00000 0.00000 0.00000 3.87973 R14 2.58163 0.00148 -0.00367 0.00507 0.00152 2.58315 R15 2.07609 -0.00012 -0.00037 0.00018 -0.00019 2.07590 R16 2.07644 -0.00014 -0.00049 0.00044 -0.00004 2.07639 R17 4.64621 0.00026 -0.05243 0.09397 0.04152 4.68773 R18 4.63627 0.00002 -0.05291 0.09406 0.04097 4.67724 R19 2.79903 0.00431 0.00221 0.00462 0.00684 2.80588 R20 2.66196 0.00117 0.00153 0.00021 0.00182 2.66378 R21 2.30718 0.00190 0.00136 -0.00003 0.00133 2.30851 R22 2.74606 -0.00092 0.00365 -0.00652 -0.00286 2.74320 R23 2.06640 0.00096 0.00147 -0.00106 0.00040 2.06681 R24 2.80522 0.00549 0.00243 0.00601 0.00847 2.81369 R25 2.07010 0.00045 0.00077 -0.00009 0.00068 2.07078 R26 2.65889 0.00124 0.00108 0.00059 0.00175 2.66064 R27 2.30730 0.00141 0.00100 0.00038 0.00138 2.30868 A1 2.04906 -0.00032 0.00227 -0.00072 0.00140 2.05046 A2 2.03259 -0.00017 0.00112 -0.00223 -0.00110 2.03148 A3 2.07784 0.00093 -0.00113 0.00664 0.00561 2.08345 A4 1.96921 0.00041 0.00105 0.00125 0.00248 1.97169 A5 1.93278 -0.00389 -0.01669 0.00524 -0.01122 1.92156 A6 1.88068 0.00193 0.00676 -0.00412 0.00256 1.88323 A7 1.91196 0.00174 -0.00683 0.01459 0.00792 1.91988 A8 1.90550 -0.00116 0.00354 -0.00046 0.00316 1.90866 A9 1.86008 0.00102 0.01292 -0.01816 -0.00535 1.85473 A10 1.96682 0.00133 0.00253 0.00077 0.00334 1.97017 A11 1.91037 0.00205 -0.00605 0.01606 0.01013 1.92050 A12 1.90757 -0.00140 0.00193 0.00119 0.00319 1.91076 A13 1.93142 -0.00464 -0.01552 0.00088 -0.01446 1.91696 A14 1.88272 0.00157 0.00505 -0.00193 0.00312 1.88584 A15 1.86166 0.00107 0.01270 -0.01844 -0.00588 1.85578 A16 2.04172 -0.00104 0.00173 -0.00127 0.00037 2.04209 A17 2.02413 0.00040 0.00207 -0.00321 -0.00112 2.02301 A18 2.07133 0.00097 -0.00100 0.00583 0.00491 2.07625 A19 2.04724 0.00038 0.00184 0.00246 0.00436 2.05161 A20 2.09144 -0.00005 -0.00291 0.00411 0.00120 2.09264 A21 2.13925 -0.00026 0.00173 -0.00720 -0.00546 2.13380 A22 2.04745 0.00061 0.00222 0.00185 0.00408 2.05153 A23 2.09155 -0.00007 -0.00293 0.00438 0.00150 2.09305 A24 2.13889 -0.00047 0.00151 -0.00711 -0.00556 2.13333 A25 1.85207 -0.00686 0.02539 -0.04395 -0.01903 1.83304 A26 1.84626 -0.00754 0.02503 -0.04590 -0.02128 1.82498 A27 1.55861 0.00175 0.00168 0.02063 0.02223 1.58083 A28 1.55190 -0.00034 -0.00307 0.00555 0.00267 1.55457 A29 1.56665 -0.00019 0.01287 -0.01780 -0.00491 1.56174 A30 1.91466 -0.00025 -0.00090 -0.00193 -0.00292 1.91173 A31 2.35487 -0.00124 0.00008 -0.00218 -0.00203 2.35284 A32 2.01299 0.00154 0.00105 0.00438 0.00551 2.01851 A33 1.85571 0.00030 -0.00011 0.00177 0.00166 1.85737 A34 2.09092 -0.00118 -0.00133 -0.00891 -0.01020 2.08072 A35 2.13292 0.00064 -0.00332 0.00470 0.00134 2.13426 A36 1.85074 0.00009 0.00015 0.00108 0.00121 1.85196 A37 2.12676 0.00040 -0.00434 0.00470 0.00032 2.12708 A38 2.08387 -0.00128 -0.00254 -0.00787 -0.01036 2.07351 A39 1.55619 0.00216 -0.00018 0.02626 0.02599 1.58218 A40 1.56397 -0.00009 -0.00578 0.00756 0.00193 1.56590 A41 1.56806 -0.00107 0.01238 -0.01872 -0.00633 1.56173 A42 1.91591 -0.00067 -0.00110 -0.00215 -0.00335 1.91257 A43 2.35061 -0.00042 -0.00007 -0.00076 -0.00089 2.34972 A44 2.01631 0.00112 0.00129 0.00330 0.00458 2.02089 A45 1.88704 0.00057 0.00190 0.00223 0.00403 1.89106 D1 0.66903 -0.00109 -0.00623 -0.00795 -0.01414 0.65489 D2 2.81928 -0.00144 -0.02613 0.01596 -0.01043 2.80884 D3 -1.43580 -0.00121 -0.01608 -0.00536 -0.02141 -1.45721 D4 -2.99026 0.00003 -0.00217 0.00114 -0.00098 -2.99124 D5 -0.84001 -0.00031 -0.02208 0.02505 0.00273 -0.83728 D6 1.18810 -0.00008 -0.01203 0.00373 -0.00825 1.17985 D7 -0.71016 0.00114 0.00899 0.00432 0.01330 -0.69686 D8 2.53908 0.00046 -0.00033 0.01369 0.01336 2.55244 D9 2.96291 0.00033 0.00413 -0.00224 0.00182 2.96473 D10 -0.07103 -0.00034 -0.00518 0.00713 0.00188 -0.06915 D11 0.02011 0.00004 -0.00330 0.00547 0.00221 0.02232 D12 2.17726 -0.00350 -0.02567 0.01899 -0.00665 2.17061 D13 -2.07292 -0.00184 -0.01275 0.00660 -0.00611 -2.07903 D14 -2.14166 0.00349 0.02212 -0.01308 0.00910 -2.13256 D15 0.01549 -0.00004 -0.00025 0.00043 0.00024 0.01573 D16 2.04849 0.00161 0.01266 -0.01196 0.00078 2.04927 D17 2.11069 0.00194 0.00847 0.00077 0.00923 2.11992 D18 -2.01535 -0.00159 -0.01390 0.01429 0.00037 -2.01498 D19 0.01766 0.00006 -0.00098 0.00190 0.00091 0.01856 D20 -0.71836 0.00288 0.00937 -0.00951 0.00027 -0.71809 D21 1.46462 0.00192 -0.00467 0.00615 0.00118 1.46580 D22 -2.75919 0.00204 0.00310 0.00310 0.00607 -2.75312 D23 -0.69951 0.00115 0.01099 -0.00030 0.01063 -0.68888 D24 3.00246 0.00024 0.00637 -0.00457 0.00177 3.00422 D25 -2.84494 0.00096 0.02805 -0.02241 0.00581 -2.83913 D26 0.85703 0.00005 0.02344 -0.02668 -0.00306 0.85398 D27 1.40780 0.00130 0.01858 0.00035 0.01888 1.42668 D28 -1.17341 0.00039 0.01396 -0.00391 0.01001 -1.16340 D29 -1.47597 -0.00151 0.00192 -0.00374 -0.00164 -1.47761 D30 0.70190 -0.00157 -0.00898 0.00917 -0.00034 0.70156 D31 2.74535 -0.00153 -0.00423 -0.00329 -0.00746 2.73790 D32 0.72077 -0.00144 -0.00883 -0.00265 -0.01146 0.70931 D33 -2.52790 -0.00080 -0.00125 -0.00947 -0.01070 -2.53860 D34 -2.99677 -0.00073 -0.00307 -0.00132 -0.00436 -3.00113 D35 0.03774 -0.00008 0.00450 -0.00814 -0.00360 0.03414 D36 -0.00083 -0.00024 -0.00183 0.00117 -0.00065 -0.00148 D37 3.02997 0.00048 0.00754 -0.00769 -0.00022 3.02975 D38 -3.03218 -0.00092 -0.00939 0.00742 -0.00189 -3.03407 D39 -0.00138 -0.00020 -0.00002 -0.00144 -0.00146 -0.00284 D40 0.06486 0.00201 -0.00324 0.01201 0.00893 0.07379 D41 -1.85013 0.00230 -0.00235 0.01455 0.01229 -1.83784 D42 2.41989 0.00075 -0.00314 0.00983 0.00671 2.42660 D43 -0.07899 -0.00030 0.00718 -0.01179 -0.00480 -0.08379 D44 1.83708 -0.00099 0.00621 -0.01440 -0.00833 1.82874 D45 -2.42977 0.00013 0.00732 -0.01098 -0.00371 -2.43348 D46 -1.56876 0.00079 0.00566 -0.00392 0.00164 -1.56712 D47 2.20330 0.00078 0.01312 -0.00303 0.00999 2.21329 D48 -0.02240 0.00106 0.00302 0.00941 0.01242 -0.00998 D49 -2.53353 0.00106 0.01048 0.01031 0.02077 -2.51276 D50 -3.12154 -0.00073 -0.01419 0.00058 -0.01358 -3.13512 D51 0.65052 -0.00073 -0.00673 0.00147 -0.00523 0.64529 D52 1.58659 0.00057 0.00027 0.00126 0.00148 1.58808 D53 0.03552 -0.00117 -0.00045 -0.02270 -0.02313 0.01239 D54 -3.13933 0.00016 0.01303 -0.01592 -0.00282 3.14103 D55 0.00109 -0.00052 -0.00417 0.00686 0.00264 0.00373 D56 -2.46427 0.00106 0.00508 0.01302 0.01818 -2.44609 D57 2.49343 -0.00133 -0.01090 -0.00019 -0.01119 2.48224 D58 0.02806 0.00025 -0.00164 0.00597 0.00435 0.03241 D59 1.57887 0.00050 -0.00212 -0.00356 -0.00556 1.57331 D60 0.02058 -0.00019 0.00406 -0.02109 -0.01692 0.00366 D61 3.13138 0.00115 0.01511 -0.00389 0.01123 -3.14058 D62 -2.21899 -0.00026 -0.01201 -0.00382 -0.01575 -2.23474 D63 2.50591 -0.00095 -0.00583 -0.02134 -0.02711 2.47880 D64 -0.66648 0.00039 0.00522 -0.00414 0.00104 -0.66544 D65 -1.58764 -0.00143 -0.00003 -0.00348 -0.00347 -1.59111 D66 -0.03483 0.00085 -0.00226 0.02717 0.02485 -0.00997 D67 3.13103 -0.00018 -0.01097 0.01368 0.00268 3.13371 Item Value Threshold Converged? Maximum Force 0.004984 0.000450 NO RMS Force 0.001343 0.000300 NO Maximum Displacement 0.095627 0.001800 NO RMS Displacement 0.024496 0.001200 NO Predicted change in Energy=-6.339628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076232 -1.277362 -0.170660 2 6 0 -1.190379 -0.686638 0.357183 3 6 0 -1.172634 0.840584 0.377690 4 6 0 0.096436 1.414116 -0.163193 5 6 0 1.313822 0.739993 0.180654 6 6 0 1.302727 -0.626896 0.175636 7 1 0 0.072677 -2.365468 -0.348794 8 1 0 -2.066646 -1.052743 -0.243149 9 1 0 -2.048650 1.243327 -0.198155 10 1 0 0.111763 2.509203 -0.297832 11 1 0 2.234600 1.318274 0.337185 12 1 0 2.214909 -1.220891 0.325341 13 1 0 -1.342226 -1.072480 1.404831 14 1 0 -1.296041 1.203333 1.436512 15 6 0 -1.292871 -1.014114 -2.599705 16 6 0 0.067509 -0.610978 -2.162106 17 6 0 0.076358 0.840370 -2.134358 18 6 0 -1.286481 1.269899 -2.552822 19 8 0 -2.078932 0.136021 -2.814876 20 1 0 0.930419 -1.194141 -2.496028 21 1 0 0.940952 1.420376 -2.476219 22 8 0 -1.836440 2.349866 -2.707008 23 8 0 -1.854838 -2.081954 -2.790081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493946 0.000000 3 C 2.519136 1.527462 0.000000 4 C 2.691565 2.517906 1.493999 0.000000 5 C 2.392649 2.887466 2.496278 1.433423 0.000000 6 C 1.430845 2.500421 2.884741 2.394927 1.366943 7 H 1.102597 2.216345 3.515302 3.784214 3.385948 8 H 2.155837 1.123511 2.183892 3.281877 3.849815 9 H 3.296931 2.183986 1.123034 2.152159 3.420974 10 H 3.788866 3.512551 2.211401 1.103439 2.191803 11 H 3.413764 3.968696 3.440795 2.198023 1.098518 12 H 2.196167 3.447090 3.965837 3.416117 2.162858 13 H 2.129829 1.126721 2.177980 3.272860 3.440678 14 H 3.258832 2.179015 1.126020 2.131310 2.933130 15 C 2.800714 2.976731 3.509877 3.709860 4.195489 16 C 2.100000 2.816881 3.177349 2.845609 2.977740 17 C 2.888061 3.184988 2.805417 2.053066 2.626913 18 C 3.744359 3.507906 2.963979 2.764704 3.809760 19 O 3.692460 3.395327 3.392677 3.660215 4.566044 20 H 2.478689 3.591122 4.101364 3.597312 3.324530 21 H 3.652552 4.124348 3.598361 2.462384 2.767837 22 O 4.821634 4.361997 3.497704 3.329059 4.566665 23 O 3.352278 3.506235 4.363645 4.788582 5.179677 6 7 8 9 10 6 C 0.000000 7 H 2.193327 0.000000 8 H 3.421900 2.512193 0.000000 9 H 3.856058 4.188810 2.296582 0.000000 10 H 3.387873 4.875094 4.175634 2.505945 0.000000 11 H 2.162908 4.326018 4.945627 4.317225 2.515550 12 H 1.098781 2.520650 4.322403 4.952207 4.327259 13 H 2.950465 2.597878 1.800282 2.903716 4.223932 14 H 3.419524 4.218655 2.916329 1.800044 2.587500 15 C 3.819631 2.959304 2.480640 3.381521 4.436821 16 C 2.644059 2.523166 2.903820 3.431279 3.634969 17 C 2.998820 3.669558 3.428267 2.902915 2.481750 18 C 4.212637 4.463289 3.367182 2.475089 2.928471 19 O 4.578298 4.119276 2.833212 2.841526 4.094709 20 H 2.756478 2.591977 3.752047 4.482892 4.383722 21 H 3.369649 4.428596 4.488716 3.762797 2.572638 22 O 5.198568 5.607163 4.207296 2.750237 3.102421 23 O 4.569780 3.123392 2.755177 4.220561 5.581895 11 12 13 14 15 11 H 0.000000 12 H 2.539269 0.000000 13 H 4.432748 3.720287 0.000000 14 H 3.699615 4.408893 2.276502 0.000000 15 C 5.148631 4.571999 4.005266 4.605228 0.000000 16 C 3.829458 3.342261 3.863079 4.254532 1.484805 17 C 3.315860 3.856464 4.265822 3.842699 2.351690 18 C 4.555491 5.171808 4.599225 3.989901 2.284503 19 O 5.471724 5.489922 4.450746 4.452681 1.409610 20 H 4.005024 3.100122 4.516240 5.115651 2.232975 21 H 3.098256 4.055613 5.146823 4.512284 3.306351 22 O 5.186970 6.193454 5.372516 4.333051 3.409302 23 O 6.169672 5.197127 4.345009 5.382328 1.221611 16 17 18 19 20 16 C 0.000000 17 C 1.451640 0.000000 18 C 2.350244 1.488939 0.000000 19 O 2.364598 2.367379 1.407952 0.000000 20 H 1.093708 2.235947 3.315021 3.305629 0.000000 21 H 2.233376 1.095810 2.233825 3.299084 2.614614 22 O 3.562097 2.503059 1.221702 2.229696 4.501111 23 O 2.500709 3.563631 3.407967 2.229405 2.938083 21 22 23 21 H 0.000000 22 O 2.937877 0.000000 23 O 4.492357 4.432636 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 -1.349917 1.341331 0.115645 2 6 0 -0.999567 0.753963 1.443850 3 6 0 -0.986412 -0.773419 1.435396 4 6 0 -1.297147 -1.349617 0.092462 5 6 0 -2.318448 -0.698875 -0.674468 6 6 0 -2.343767 0.667783 -0.662759 7 1 0 -1.233748 2.433305 0.016561 8 1 0 -0.004237 1.144935 1.788430 9 1 0 0.009389 -1.151605 1.791149 10 1 0 -1.169652 -2.441321 -0.005028 11 1 0 -2.979346 -1.292007 -1.321114 12 1 0 -3.024908 1.246778 -1.301610 13 1 0 -1.758034 1.116779 2.193911 14 1 0 -1.751139 -1.159544 2.166165 15 6 0 1.421500 1.152475 -0.241544 16 6 0 0.267929 0.722360 -1.071557 17 6 0 0.278608 -0.729236 -1.068228 18 6 0 1.440238 -1.131913 -0.228343 19 8 0 2.094277 0.017530 0.254713 20 1 0 0.003917 1.302566 -1.960296 21 1 0 0.050559 -1.311620 -1.968018 22 8 0 1.921102 -2.201068 0.115506 23 8 0 1.882008 2.231367 0.099422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2269578 0.8749016 0.6710494 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.0395453340 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=899243. SCF Done: E(RAM1) = -0.569689779012E-01 A.U. after 14 cycles Convg = 0.2967D-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 -0.000546683 0.011577485 -0.033172655 2 6 0.000822542 0.001806685 0.001296436 3 6 0.000021746 -0.002719588 0.000178560 4 6 0.001366578 -0.008544843 -0.033758870 5 6 0.000472811 -0.000528003 0.001234630 6 6 0.000162977 0.000446390 0.000789202 7 1 -0.000209376 0.000675741 0.000286679 8 1 0.000354651 0.000181073 -0.000796168 9 1 -0.000296136 -0.000330689 -0.000708536 10 1 -0.000095897 -0.000386752 0.000394011 11 1 -0.000022478 0.000072734 -0.000041015 12 1 -0.000114844 -0.000022861 -0.000052154 13 1 0.000367093 0.000633742 -0.000838676 14 1 0.000462275 -0.000658897 -0.000652862 15 6 -0.000686719 0.000722619 -0.001218795 16 6 -0.001164479 -0.011044360 0.032292104 17 6 -0.001965204 0.009003501 0.034696420 18 6 -0.000259520 -0.000279321 -0.002900012 19 8 0.000432764 0.000087783 0.001190053 20 1 0.000302046 -0.000729187 0.000146263 21 1 -0.000238853 0.000535214 0.000776023 22 8 0.000487586 -0.000886827 0.000667249 23 8 0.000347118 0.000388361 0.000192113 ------------------------------------------------------------------- Cartesian Forces: Max 0.034696420 RMS 0.008462064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032471767 RMS 0.004043208 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 Update second derivatives using D2CorX and points 10 11 12 DE= -3.00D-04 DEPred=-6.34D-04 R= 4.73D-01 Trust test= 4.73D-01 RLast= 1.17D-01 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01082 0.01538 0.01731 0.01809 0.02039 Eigenvalues --- 0.02103 0.02226 0.02296 0.02335 0.02450 Eigenvalues --- 0.02634 0.03444 0.03489 0.03585 0.04149 Eigenvalues --- 0.05118 0.05575 0.05931 0.06976 0.07098 Eigenvalues --- 0.07890 0.08593 0.10738 0.12111 0.12362 Eigenvalues --- 0.13689 0.14502 0.15100 0.15783 0.15881 Eigenvalues --- 0.16789 0.18553 0.18701 0.20635 0.20801 Eigenvalues --- 0.21282 0.23326 0.23865 0.29172 0.29986 Eigenvalues --- 0.30982 0.31011 0.31628 0.33021 0.33491 Eigenvalues --- 0.33556 0.33685 0.33788 0.34561 0.34834 Eigenvalues --- 0.35308 0.39337 0.42796 0.43631 0.45891 Eigenvalues --- 0.50663 0.51368 0.53665 0.68846 0.96981 Eigenvalues --- 1.102971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.25290709D-04 EMin= 1.08195033D-02 Quartic linear search produced a step of -0.34143. Iteration 1 RMS(Cart)= 0.01038336 RMS(Int)= 0.00004597 Iteration 2 RMS(Cart)= 0.00007383 RMS(Int)= 0.00001832 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001832 Iteration 1 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82315 -0.00024 -0.00080 -0.00297 -0.00379 2.81936 R2 2.70391 0.00030 -0.00024 0.00132 0.00107 2.70498 R3 2.08361 -0.00071 0.00001 -0.00153 -0.00152 2.08209 R4 3.96842 -0.03247 0.00000 0.00000 0.00000 3.96842 R5 2.88649 -0.00307 -0.00192 -0.00456 -0.00649 2.87999 R6 2.12313 0.00055 0.00073 -0.00078 -0.00004 2.12308 R7 2.12919 -0.00105 -0.00183 -0.00108 -0.00292 2.12628 R8 2.82325 0.00212 -0.00057 0.00238 0.00182 2.82507 R9 2.12223 0.00062 0.00131 0.00035 0.00166 2.12389 R10 2.12787 -0.00088 -0.00135 -0.00126 -0.00260 2.12527 R11 2.70878 0.00010 -0.00020 0.00150 0.00131 2.71009 R12 2.08520 -0.00043 -0.00021 -0.00078 -0.00099 2.08421 R13 3.87973 -0.03203 0.00000 0.00000 0.00000 3.87973 R14 2.58315 -0.00097 -0.00052 -0.00031 -0.00083 2.58232 R15 2.07590 0.00001 0.00006 -0.00011 -0.00004 2.07586 R16 2.07639 -0.00009 0.00002 -0.00032 -0.00030 2.07609 R17 4.68773 -0.00245 -0.01418 -0.00870 -0.02283 4.66490 R18 4.67724 -0.00263 -0.01399 -0.00930 -0.02329 4.65395 R19 2.80588 -0.00093 -0.00234 0.00271 0.00037 2.80625 R20 2.66378 -0.00110 -0.00062 -0.00089 -0.00150 2.66228 R21 2.30851 -0.00053 -0.00045 -0.00020 -0.00066 2.30785 R22 2.74320 0.00047 0.00098 -0.00011 0.00087 2.74407 R23 2.06681 0.00058 -0.00014 0.00163 0.00149 2.06830 R24 2.81369 -0.00078 -0.00289 0.00204 -0.00086 2.81283 R25 2.07078 -0.00015 -0.00023 0.00036 0.00013 2.07091 R26 2.66064 -0.00113 -0.00060 -0.00128 -0.00187 2.65877 R27 2.30868 -0.00109 -0.00047 -0.00062 -0.00109 2.30759 A1 2.05046 0.00026 -0.00048 -0.00064 -0.00111 2.04935 A2 2.03148 -0.00042 0.00038 -0.00214 -0.00177 2.02971 A3 2.08345 -0.00014 -0.00191 0.00088 -0.00105 2.08240 A4 1.97169 -0.00025 -0.00085 0.00091 0.00006 1.97175 A5 1.92156 -0.00039 0.00383 -0.00941 -0.00556 1.91600 A6 1.88323 0.00059 -0.00087 0.00302 0.00213 1.88537 A7 1.91988 0.00048 -0.00270 0.00182 -0.00094 1.91895 A8 1.90866 -0.00045 -0.00108 0.00129 0.00024 1.90890 A9 1.85473 0.00002 0.00183 0.00259 0.00444 1.85917 A10 1.97017 0.00039 -0.00114 0.00328 0.00213 1.97229 A11 1.92050 0.00007 -0.00346 0.00111 -0.00238 1.91812 A12 1.91076 -0.00061 -0.00109 -0.00275 -0.00382 1.90694 A13 1.91696 -0.00021 0.00494 -0.00276 0.00220 1.91916 A14 1.88584 0.00018 -0.00107 -0.00053 -0.00159 1.88425 A15 1.85578 0.00016 0.00201 0.00152 0.00353 1.85931 A16 2.04209 -0.00042 -0.00013 -0.00166 -0.00179 2.04030 A17 2.02301 0.00008 0.00038 -0.00085 -0.00047 2.02254 A18 2.07625 0.00005 -0.00168 0.00138 -0.00030 2.07595 A19 2.05161 -0.00058 -0.00149 0.00033 -0.00115 2.05045 A20 2.09264 0.00018 -0.00041 -0.00025 -0.00066 2.09198 A21 2.13380 0.00039 0.00186 0.00000 0.00186 2.13565 A22 2.05153 0.00009 -0.00139 0.00169 0.00029 2.05182 A23 2.09305 -0.00010 -0.00051 -0.00063 -0.00114 2.09190 A24 2.13333 0.00002 0.00190 -0.00047 0.00143 2.13476 A25 1.83304 -0.00393 0.00650 0.00813 0.01467 1.84771 A26 1.82498 -0.00433 0.00726 0.00642 0.01373 1.83872 A27 1.58083 -0.00484 -0.00759 -0.00137 -0.00894 1.57190 A28 1.55457 0.00165 -0.00091 0.00006 -0.00088 1.55369 A29 1.56174 0.00207 0.00168 0.00541 0.00707 1.56880 A30 1.91173 0.00054 0.00100 -0.00029 0.00071 1.91244 A31 2.35284 -0.00054 0.00069 -0.00164 -0.00089 2.35195 A32 2.01851 -0.00003 -0.00188 0.00200 0.00014 2.01865 A33 1.85737 -0.00051 -0.00057 -0.00061 -0.00118 1.85619 A34 2.08072 0.00020 0.00348 -0.00269 0.00079 2.08152 A35 2.13426 0.00034 -0.00046 0.00412 0.00369 2.13795 A36 1.85196 -0.00024 -0.00041 0.00018 -0.00026 1.85169 A37 2.12708 0.00002 -0.00011 0.00186 0.00177 2.12885 A38 2.07351 -0.00015 0.00354 -0.00672 -0.00316 2.07035 A39 1.58218 -0.00487 -0.00888 -0.00707 -0.01593 1.56625 A40 1.56590 0.00197 -0.00066 -0.00088 -0.00156 1.56434 A41 1.56173 0.00137 0.00216 0.00117 0.00331 1.56504 A42 1.91257 0.00031 0.00114 -0.00043 0.00068 1.91325 A43 2.34972 -0.00019 0.00030 -0.00138 -0.00107 2.34865 A44 2.02089 -0.00013 -0.00157 0.00179 0.00023 2.02112 A45 1.89106 -0.00014 -0.00138 0.00113 -0.00025 1.89081 D1 0.65489 0.00056 0.00483 0.00254 0.00737 0.66226 D2 2.80884 0.00072 0.00356 -0.00149 0.00206 2.81090 D3 -1.45721 0.00087 0.00731 -0.00173 0.00556 -1.45164 D4 -2.99124 -0.00007 0.00034 -0.00095 -0.00060 -2.99184 D5 -0.83728 0.00009 -0.00093 -0.00498 -0.00591 -0.84320 D6 1.17985 0.00024 0.00282 -0.00523 -0.00241 1.17744 D7 -0.69686 -0.00048 -0.00454 0.00464 0.00009 -0.69677 D8 2.55244 -0.00055 -0.00456 -0.00139 -0.00595 2.54649 D9 2.96473 0.00025 -0.00062 0.00915 0.00853 2.97326 D10 -0.06915 0.00017 -0.00064 0.00312 0.00249 -0.06666 D11 0.02232 -0.00019 -0.00076 -0.00812 -0.00887 0.01345 D12 2.17061 -0.00013 0.00227 -0.00856 -0.00628 2.16433 D13 -2.07903 -0.00025 0.00209 -0.00769 -0.00559 -2.08463 D14 -2.13256 0.00013 -0.00311 0.00211 -0.00100 -2.13355 D15 0.01573 0.00019 -0.00008 0.00167 0.00160 0.01732 D16 2.04927 0.00008 -0.00026 0.00255 0.00228 2.05155 D17 2.11992 0.00009 -0.00315 -0.00281 -0.00596 2.11396 D18 -2.01498 0.00015 -0.00013 -0.00325 -0.00337 -2.01835 D19 0.01856 0.00003 -0.00031 -0.00237 -0.00268 0.01588 D20 -0.71809 0.00175 -0.00009 -0.00081 -0.00100 -0.71909 D21 1.46580 0.00150 -0.00040 -0.00499 -0.00545 1.46035 D22 -2.75312 0.00124 -0.00207 -0.00102 -0.00313 -2.75625 D23 -0.68888 -0.00033 -0.00363 0.00846 0.00482 -0.68407 D24 3.00422 0.00017 -0.00060 0.00999 0.00938 3.01361 D25 -2.83913 -0.00054 -0.00198 0.00675 0.00476 -2.83437 D26 0.85398 -0.00005 0.00104 0.00829 0.00933 0.86330 D27 1.42668 -0.00072 -0.00644 0.00672 0.00027 1.42694 D28 -1.16340 -0.00023 -0.00342 0.00825 0.00483 -1.15857 D29 -1.47761 -0.00146 0.00056 0.00189 0.00249 -1.47512 D30 0.70156 -0.00106 0.00011 0.00491 0.00507 0.70663 D31 2.73790 -0.00087 0.00255 0.00371 0.00627 2.74417 D32 0.70931 0.00020 0.00391 -0.00225 0.00167 0.71098 D33 -2.53860 0.00005 0.00365 -0.00142 0.00224 -2.53636 D34 -3.00113 -0.00031 0.00149 -0.00460 -0.00312 -3.00425 D35 0.03414 -0.00046 0.00123 -0.00377 -0.00255 0.03160 D36 -0.00148 -0.00036 0.00022 -0.00558 -0.00535 -0.00683 D37 3.02975 -0.00029 0.00008 0.00059 0.00068 3.03043 D38 -3.03407 -0.00019 0.00065 -0.00641 -0.00577 -3.03984 D39 -0.00284 -0.00012 0.00050 -0.00024 0.00026 -0.00258 D40 0.07379 0.00068 -0.00305 0.00391 0.00084 0.07463 D41 -1.83784 0.00006 -0.00420 0.00419 -0.00001 -1.83785 D42 2.42660 0.00016 -0.00229 0.00230 -0.00002 2.42658 D43 -0.08379 0.00017 0.00164 -0.00116 0.00050 -0.08329 D44 1.82874 0.00051 0.00285 -0.00159 0.00126 1.83000 D45 -2.43348 0.00034 0.00127 0.00020 0.00147 -2.43200 D46 -1.56712 -0.00084 -0.00056 0.00621 0.00566 -1.56146 D47 2.21329 -0.00099 -0.00341 0.00339 -0.00001 2.21329 D48 -0.00998 -0.00080 -0.00424 0.00578 0.00156 -0.00843 D49 -2.51276 -0.00096 -0.00709 0.00296 -0.00411 -2.51687 D50 -3.13512 0.00105 0.00464 -0.00004 0.00458 -3.13054 D51 0.64529 0.00090 0.00178 -0.00286 -0.00109 0.64421 D52 1.58808 -0.00264 -0.00051 0.00054 0.00005 1.58813 D53 0.01239 0.00191 0.00790 0.00197 0.00986 0.02225 D54 3.14103 0.00045 0.00096 0.00652 0.00747 -3.13469 D55 0.00373 -0.00055 -0.00090 -0.01069 -0.01160 -0.00787 D56 -2.44609 -0.00002 -0.00621 -0.00184 -0.00806 -2.45415 D57 2.48224 -0.00048 0.00382 -0.01093 -0.00710 2.47514 D58 0.03241 0.00006 -0.00149 -0.00209 -0.00356 0.02885 D59 1.57331 0.00210 0.00190 0.00891 0.01081 1.58412 D60 0.00366 0.00174 0.00578 0.01236 0.01814 0.02180 D61 -3.14058 -0.00079 -0.00384 0.00357 -0.00025 -3.14083 D62 -2.23474 0.00167 0.00538 0.00433 0.00969 -2.22505 D63 2.47880 0.00131 0.00926 0.00778 0.01703 2.49582 D64 -0.66544 -0.00122 -0.00036 -0.00102 -0.00136 -0.66681 D65 -1.59111 0.00220 0.00118 -0.00108 0.00009 -1.59102 D66 -0.00997 -0.00227 -0.00848 -0.00890 -0.01738 -0.02736 D67 3.13371 -0.00027 -0.00091 -0.00194 -0.00283 3.13088 Item Value Threshold Converged? Maximum Force 0.003055 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.043209 0.001800 NO RMS Displacement 0.010350 0.001200 NO Predicted change in Energy=-1.766403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081670 -1.274160 -0.172162 2 6 0 -1.183375 -0.682877 0.353135 3 6 0 -1.165604 0.840952 0.370103 4 6 0 0.108221 1.416305 -0.160230 5 6 0 1.322317 0.739340 0.192446 6 6 0 1.308447 -0.627052 0.181686 7 1 0 0.076411 -2.362063 -0.346478 8 1 0 -2.054984 -1.049296 -0.253707 9 1 0 -2.039191 1.240249 -0.213498 10 1 0 0.125511 2.511717 -0.287504 11 1 0 2.241661 1.316755 0.360051 12 1 0 2.216899 -1.224809 0.337789 13 1 0 -1.338468 -1.065992 1.399650 14 1 0 -1.295346 1.201705 1.427386 15 6 0 -1.302188 -1.016115 -2.604445 16 6 0 0.057616 -0.612326 -2.164999 17 6 0 0.061696 0.839346 -2.130009 18 6 0 -1.297311 1.266328 -2.561720 19 8 0 -2.090502 0.132289 -2.815379 20 1 0 0.922386 -1.194909 -2.497707 21 1 0 0.926213 1.425397 -2.461831 22 8 0 -1.847777 2.345331 -2.716276 23 8 0 -1.862035 -2.084416 -2.796253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491942 0.000000 3 C 2.514645 1.524027 0.000000 4 C 2.690623 2.517604 1.494963 0.000000 5 C 2.392974 2.885656 2.496325 1.434117 0.000000 6 C 1.431411 2.498336 2.882961 2.394318 1.366504 7 H 1.101792 2.212732 3.509329 3.783090 3.385472 8 H 2.150001 1.123487 2.180177 3.281369 3.847653 9 H 3.289682 2.179887 1.123914 2.155275 3.422781 10 H 3.787888 3.511272 2.211534 1.102917 2.191807 11 H 3.414916 3.966037 3.440341 2.198219 1.098496 12 H 2.195835 3.443224 3.963551 3.416143 2.163165 13 H 2.128549 1.125178 2.174002 3.269241 3.434580 14 H 3.253403 2.172142 1.124643 2.129924 2.931043 15 C 2.810276 2.978665 3.509315 3.725603 4.218086 16 C 2.100000 2.808208 3.167810 2.852543 2.997334 17 C 2.881054 3.167550 2.785109 2.053066 2.644421 18 C 3.750420 3.508384 2.965447 2.786605 3.837394 19 O 3.699057 3.395122 3.391892 3.678709 4.589428 20 H 2.474115 3.581020 4.090081 3.597930 3.337391 21 H 3.639154 4.101124 3.568911 2.442655 2.769975 22 O 4.826592 4.362655 3.500607 3.349983 4.592315 23 O 3.364573 3.513337 4.366761 4.804745 5.200578 6 7 8 9 10 6 C 0.000000 7 H 2.192517 0.000000 8 H 3.417678 2.504957 0.000000 9 H 3.853525 4.179726 2.289952 0.000000 10 H 3.386938 4.874384 4.175706 2.511582 0.000000 11 H 2.163583 4.326800 4.943284 4.319780 2.515025 12 H 1.098621 2.518583 4.316209 4.949215 4.327415 13 H 2.946568 2.594349 1.802017 2.900346 4.217787 14 H 3.416995 4.210552 2.910348 1.802024 2.583760 15 C 3.837879 2.968254 2.468557 3.369122 4.455575 16 C 2.659271 2.523678 2.882197 3.411303 3.645441 17 C 3.008096 3.664727 3.401149 2.871840 2.489121 18 C 4.230973 4.467620 3.356055 2.462765 2.957613 19 O 4.594763 4.124655 2.821271 2.828425 4.118561 20 H 2.765981 2.589539 3.731149 4.463019 4.388517 21 H 3.368506 4.420604 4.459535 3.725976 2.559084 22 O 5.214881 5.610526 4.198889 2.742579 3.133765 23 O 4.587372 3.136249 2.751953 4.213716 5.600768 11 12 13 14 15 11 H 0.000000 12 H 2.541782 0.000000 13 H 4.424429 3.713948 0.000000 14 H 3.696330 4.405798 2.268276 0.000000 15 C 5.175847 4.591762 4.004571 4.601569 0.000000 16 C 3.855811 3.361783 3.855073 4.245755 1.485001 17 C 3.343735 3.872423 4.248443 3.824647 2.351172 18 C 4.589510 5.192551 4.597158 3.989629 2.282849 19 O 5.500359 5.507984 4.446111 4.447131 1.408817 20 H 4.026875 3.117161 4.507491 5.105726 2.234299 21 H 3.115321 4.065383 5.123167 4.484570 3.308639 22 O 5.219699 6.212471 5.370043 4.333935 3.407271 23 O 6.194396 5.215252 4.349358 5.381343 1.221264 16 17 18 19 20 16 C 0.000000 17 C 1.452099 0.000000 18 C 2.350012 1.488485 0.000000 19 O 2.364711 2.366774 1.406961 0.000000 20 H 1.094497 2.239237 3.314942 3.307547 0.000000 21 H 2.234924 1.095879 2.231443 3.301165 2.620554 22 O 3.561203 2.501557 1.221125 2.228517 4.500541 23 O 2.500119 3.562725 3.406084 2.228530 2.938257 21 22 23 21 H 0.000000 22 O 2.933605 0.000000 23 O 4.494992 4.430492 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 -1.348858 1.342252 0.115871 2 6 0 -0.994805 0.751553 1.439355 3 6 0 -0.984711 -0.772391 1.427024 4 6 0 -1.313736 -1.347988 0.087119 5 6 0 -2.340489 -0.689852 -0.667419 6 6 0 -2.354340 0.676528 -0.655334 7 1 0 -1.230950 2.433622 0.021236 8 1 0 0.005632 1.138790 1.773117 9 1 0 0.015598 -1.151140 1.772150 10 1 0 -1.197773 -2.440554 -0.009193 11 1 0 -3.013967 -1.279117 -1.304513 12 1 0 -3.038558 1.262465 -1.284214 13 1 0 -1.746252 1.113708 2.194468 14 1 0 -1.743240 -1.154365 2.164283 15 6 0 1.431850 1.148757 -0.241722 16 6 0 0.272544 0.723243 -1.066450 17 6 0 0.274845 -0.728821 -1.056613 18 6 0 1.446207 -1.134027 -0.232413 19 8 0 2.100065 0.012385 0.255181 20 1 0 0.005425 1.304818 -1.954337 21 1 0 0.033498 -1.315582 -1.950152 22 8 0 1.924857 -2.204399 0.108684 23 8 0 1.897521 2.225991 0.096217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2321283 0.8701923 0.6672741 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.8829698212 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=899243. SCF Done: E(RAM1) = -0.571389879492E-01 A.U. after 13 cycles Convg = 0.6521D-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 0.000439847 0.010882299 -0.033558303 2 6 -0.000129504 0.000592338 0.000433956 3 6 -0.000012712 -0.000360162 0.000524335 4 6 -0.001023114 -0.009863782 -0.033611329 5 6 -0.000160722 -0.000207671 -0.000158566 6 6 -0.000102713 0.000207565 0.000305272 7 1 -0.000022533 0.000049017 -0.000018568 8 1 -0.000292770 -0.000032405 -0.000343922 9 1 0.000271947 -0.000007813 -0.000252128 10 1 -0.000065160 -0.000259625 -0.000039976 11 1 0.000000346 -0.000007059 -0.000054656 12 1 0.000047781 -0.000009099 -0.000085318 13 1 0.000045881 0.000077474 -0.000043698 14 1 0.000001403 0.000112938 0.000147029 15 6 -0.000098744 0.000344901 -0.000497089 16 6 0.000200422 -0.010607531 0.033730978 17 6 0.001305555 0.009404322 0.033643930 18 6 -0.000339701 -0.000198501 0.000282611 19 8 0.000056725 -0.000144715 -0.000087307 20 1 -0.000171567 -0.000172979 0.000034086 21 1 0.000000814 0.000175100 -0.000166206 22 8 0.000033204 0.000376218 -0.000171214 23 8 0.000015315 -0.000350829 -0.000013917 ------------------------------------------------------------------- Cartesian Forces: Max 0.033730978 RMS 0.008468161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033295862 RMS 0.004097805 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 10 11 12 13 DE= -1.70D-04 DEPred=-1.77D-04 R= 9.62D-01 SS= 1.41D+00 RLast= 6.82D-02 DXNew= 2.0182D+00 2.0451D-01 Trust test= 9.62D-01 RLast= 6.82D-02 DXMaxT set to 1.20D+00 ITU= 1 0 0 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.01152 0.01535 0.01756 0.01806 0.02051 Eigenvalues --- 0.02152 0.02295 0.02315 0.02352 0.02539 Eigenvalues --- 0.02629 0.03435 0.03499 0.03606 0.04277 Eigenvalues --- 0.05043 0.05599 0.05950 0.07028 0.07218 Eigenvalues --- 0.07815 0.08775 0.10734 0.11589 0.12442 Eigenvalues --- 0.13640 0.14513 0.15001 0.15782 0.15887 Eigenvalues --- 0.16511 0.18550 0.18868 0.20637 0.20783 Eigenvalues --- 0.21215 0.23308 0.24058 0.28693 0.29991 Eigenvalues --- 0.31011 0.31022 0.32289 0.33283 0.33453 Eigenvalues --- 0.33663 0.33697 0.33850 0.34445 0.34815 Eigenvalues --- 0.35498 0.39262 0.42807 0.43627 0.44952 Eigenvalues --- 0.50525 0.51387 0.53667 0.69189 0.96987 Eigenvalues --- 1.112271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-8.03766407D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97285 0.02715 Iteration 1 RMS(Cart)= 0.00320219 RMS(Int)= 0.00000506 Iteration 2 RMS(Cart)= 0.00000738 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81936 0.00109 0.00010 0.00130 0.00141 2.82077 R2 2.70498 -0.00023 -0.00003 0.00004 0.00001 2.70498 R3 2.08209 -0.00005 0.00004 -0.00028 -0.00023 2.08185 R4 3.96842 -0.03330 0.00000 0.00000 0.00000 3.96843 R5 2.87999 -0.00042 0.00018 -0.00204 -0.00186 2.87813 R6 2.12308 -0.00023 0.00000 0.00138 0.00138 2.12446 R7 2.12628 -0.00007 0.00008 -0.00080 -0.00072 2.12556 R8 2.82507 0.00012 -0.00005 -0.00076 -0.00081 2.82426 R9 2.12389 -0.00078 -0.00005 -0.00030 -0.00034 2.12355 R10 2.12527 0.00017 0.00007 0.00002 0.00009 2.12535 R11 2.71009 -0.00013 -0.00004 0.00008 0.00004 2.71013 R12 2.08421 -0.00025 0.00003 -0.00077 -0.00075 2.08346 R13 3.87973 -0.03319 0.00000 0.00000 0.00000 3.87973 R14 2.58232 -0.00040 0.00002 -0.00029 -0.00027 2.58205 R15 2.07586 -0.00001 0.00000 0.00000 0.00000 2.07586 R16 2.07609 0.00003 0.00001 0.00008 0.00008 2.07618 R17 4.66490 -0.00160 0.00062 -0.00675 -0.00613 4.65877 R18 4.65395 -0.00160 0.00063 -0.00689 -0.00626 4.64769 R19 2.80625 0.00042 -0.00001 0.00011 0.00010 2.80635 R20 2.66228 -0.00022 0.00004 -0.00057 -0.00053 2.66175 R21 2.30785 0.00030 0.00002 0.00004 0.00006 2.30792 R22 2.74407 0.00002 -0.00002 -0.00039 -0.00042 2.74365 R23 2.06830 -0.00005 -0.00004 0.00006 0.00002 2.06832 R24 2.81283 0.00074 0.00002 0.00081 0.00083 2.81366 R25 2.07091 0.00014 0.00000 0.00037 0.00037 2.07128 R26 2.65877 0.00003 0.00005 -0.00030 -0.00025 2.65852 R27 2.30759 0.00034 0.00003 0.00003 0.00006 2.30765 A1 2.04935 0.00012 0.00003 -0.00009 -0.00007 2.04928 A2 2.02971 -0.00005 0.00005 -0.00011 -0.00006 2.02966 A3 2.08240 -0.00003 0.00003 0.00040 0.00043 2.08283 A4 1.97175 -0.00013 0.00000 0.00049 0.00049 1.97224 A5 1.91600 -0.00110 0.00015 -0.00038 -0.00023 1.91577 A6 1.88537 0.00088 -0.00006 0.00028 0.00023 1.88559 A7 1.91895 0.00069 0.00003 -0.00110 -0.00108 1.91787 A8 1.90890 -0.00058 -0.00001 -0.00057 -0.00058 1.90832 A9 1.85917 0.00026 -0.00012 0.00136 0.00124 1.86041 A10 1.97229 -0.00016 -0.00006 -0.00011 -0.00017 1.97212 A11 1.91812 0.00098 0.00006 -0.00065 -0.00060 1.91752 A12 1.90694 -0.00047 0.00010 0.00175 0.00185 1.90880 A13 1.91916 -0.00147 -0.00006 -0.00422 -0.00428 1.91488 A14 1.88425 0.00094 0.00004 0.00142 0.00146 1.88571 A15 1.85931 0.00021 -0.00010 0.00203 0.00194 1.86125 A16 2.04030 0.00028 0.00005 0.00039 0.00044 2.04074 A17 2.02254 -0.00016 0.00001 -0.00007 -0.00006 2.02248 A18 2.07595 -0.00011 0.00001 0.00051 0.00052 2.07647 A19 2.05045 0.00011 0.00003 0.00020 0.00023 2.05068 A20 2.09198 -0.00005 0.00002 -0.00039 -0.00037 2.09162 A21 2.13565 -0.00006 -0.00005 0.00026 0.00021 2.13586 A22 2.05182 -0.00017 -0.00001 -0.00041 -0.00042 2.05140 A23 2.09190 0.00008 0.00003 -0.00029 -0.00026 2.09165 A24 2.13476 0.00008 -0.00004 0.00037 0.00033 2.13509 A25 1.84771 -0.00547 -0.00040 0.00524 0.00484 1.85256 A26 1.83872 -0.00546 -0.00037 0.00454 0.00417 1.84289 A27 1.57190 -0.00246 0.00024 -0.00425 -0.00400 1.56789 A28 1.55369 0.00125 0.00002 0.00069 0.00071 1.55440 A29 1.56880 0.00079 -0.00019 0.00142 0.00122 1.57003 A30 1.91244 0.00026 -0.00002 0.00032 0.00030 1.91274 A31 2.35195 -0.00045 0.00002 -0.00101 -0.00099 2.35096 A32 2.01865 0.00017 0.00000 0.00064 0.00064 2.01929 A33 1.85619 0.00001 0.00003 0.00008 0.00011 1.85630 A34 2.08152 -0.00022 -0.00002 -0.00240 -0.00242 2.07909 A35 2.13795 -0.00007 -0.00010 0.00141 0.00131 2.13926 A36 1.85169 -0.00033 0.00001 -0.00044 -0.00043 1.85126 A37 2.12885 0.00003 -0.00005 0.00169 0.00164 2.13050 A38 2.07035 0.00004 0.00009 -0.00085 -0.00077 2.06958 A39 1.56625 -0.00228 0.00043 -0.00016 0.00027 1.56652 A40 1.56434 0.00123 0.00004 -0.00110 -0.00105 1.56328 A41 1.56504 0.00083 -0.00009 0.00288 0.00279 1.56783 A42 1.91325 0.00027 -0.00002 0.00030 0.00028 1.91353 A43 2.34865 -0.00037 0.00003 -0.00081 -0.00078 2.34787 A44 2.02112 0.00009 -0.00001 0.00055 0.00055 2.02167 A45 1.89081 -0.00023 0.00001 -0.00029 -0.00028 1.89053 D1 0.66226 -0.00009 -0.00020 -0.00254 -0.00274 0.65952 D2 2.81090 -0.00009 -0.00006 -0.00390 -0.00396 2.80695 D3 -1.45164 0.00011 -0.00015 -0.00233 -0.00248 -1.45412 D4 -2.99184 -0.00004 0.00002 -0.00204 -0.00202 -2.99386 D5 -0.84320 -0.00004 0.00016 -0.00340 -0.00324 -0.84644 D6 1.17744 0.00016 0.00007 -0.00182 -0.00176 1.17568 D7 -0.69677 -0.00002 0.00000 -0.00118 -0.00118 -0.69794 D8 2.54649 0.00012 0.00016 0.00229 0.00245 2.54894 D9 2.97326 -0.00007 -0.00023 -0.00154 -0.00177 2.97150 D10 -0.06666 0.00008 -0.00007 0.00193 0.00186 -0.06481 D11 0.01345 0.00014 0.00024 0.00379 0.00403 0.01748 D12 2.16433 -0.00115 0.00017 -0.00225 -0.00208 2.16225 D13 -2.08463 -0.00061 0.00015 0.00085 0.00100 -2.08363 D14 -2.13355 0.00114 0.00003 0.00476 0.00478 -2.12877 D15 0.01732 -0.00015 -0.00004 -0.00128 -0.00133 0.01600 D16 2.05155 0.00039 -0.00006 0.00181 0.00175 2.05330 D17 2.11396 0.00077 0.00016 0.00408 0.00424 2.11820 D18 -2.01835 -0.00052 0.00009 -0.00196 -0.00187 -2.02022 D19 0.01588 0.00002 0.00007 0.00113 0.00120 0.01708 D20 -0.71909 0.00205 0.00003 -0.00080 -0.00077 -0.71986 D21 1.46035 0.00161 0.00015 -0.00121 -0.00106 1.45929 D22 -2.75625 0.00143 0.00008 -0.00169 -0.00161 -2.75785 D23 -0.68407 -0.00006 -0.00013 -0.00196 -0.00208 -0.68615 D24 3.01361 -0.00003 -0.00025 -0.00356 -0.00381 3.00980 D25 -2.83437 -0.00012 -0.00013 0.00211 0.00198 -2.83239 D26 0.86330 -0.00010 -0.00025 0.00051 0.00025 0.86356 D27 1.42694 -0.00011 -0.00001 0.00116 0.00115 1.42809 D28 -1.15857 -0.00008 -0.00013 -0.00045 -0.00058 -1.15914 D29 -1.47512 -0.00143 -0.00007 0.00110 0.00103 -1.47408 D30 0.70663 -0.00197 -0.00014 -0.00243 -0.00256 0.70407 D31 2.74417 -0.00151 -0.00017 -0.00179 -0.00196 2.74220 D32 0.71098 0.00003 -0.00005 -0.00204 -0.00208 0.70890 D33 -2.53636 0.00005 -0.00006 -0.00125 -0.00131 -2.53767 D34 -3.00425 -0.00001 0.00008 -0.00058 -0.00049 -3.00474 D35 0.03160 0.00001 0.00007 0.00021 0.00028 0.03188 D36 -0.00683 0.00018 0.00015 0.00380 0.00394 -0.00289 D37 3.03043 0.00003 -0.00002 0.00020 0.00018 3.03061 D38 -3.03984 0.00015 0.00016 0.00303 0.00319 -3.03665 D39 -0.00258 0.00000 -0.00001 -0.00057 -0.00057 -0.00315 D40 0.07463 0.00064 -0.00002 0.00217 0.00215 0.07677 D41 -1.83785 0.00035 0.00000 0.00177 0.00178 -1.83607 D42 2.42658 0.00020 0.00000 0.00117 0.00117 2.42774 D43 -0.08329 -0.00044 -0.00001 0.00283 0.00282 -0.08047 D44 1.83000 -0.00016 -0.00003 0.00313 0.00310 1.83311 D45 -2.43200 -0.00008 -0.00004 0.00367 0.00363 -2.42837 D46 -1.56146 -0.00113 -0.00015 -0.00377 -0.00392 -1.56538 D47 2.21329 -0.00077 0.00000 -0.00325 -0.00325 2.21004 D48 -0.00843 -0.00068 -0.00004 -0.00455 -0.00459 -0.01302 D49 -2.51687 -0.00031 0.00011 -0.00403 -0.00392 -2.52079 D50 -3.13054 0.00019 -0.00012 -0.00155 -0.00168 -3.13222 D51 0.64421 0.00056 0.00003 -0.00104 -0.00101 0.64320 D52 1.58813 -0.00121 0.00000 -0.00103 -0.00103 1.58710 D53 0.02225 0.00096 -0.00027 0.00324 0.00297 0.02522 D54 -3.13469 0.00027 -0.00020 0.00086 0.00065 -3.13403 D55 -0.00787 0.00014 0.00031 0.00395 0.00426 -0.00360 D56 -2.45415 0.00047 0.00022 0.00394 0.00416 -2.44999 D57 2.47514 -0.00031 0.00019 0.00167 0.00186 2.47700 D58 0.02885 0.00002 0.00010 0.00166 0.00175 0.03060 D59 1.58412 0.00094 -0.00029 -0.00337 -0.00367 1.58045 D60 0.02180 0.00044 -0.00049 -0.00215 -0.00264 0.01916 D61 -3.14083 -0.00015 0.00001 0.00051 0.00052 -3.14031 D62 -2.22505 0.00062 -0.00026 -0.00217 -0.00243 -2.22748 D63 2.49582 0.00013 -0.00046 -0.00094 -0.00141 2.49441 D64 -0.66681 -0.00046 0.00004 0.00172 0.00176 -0.66505 D65 -1.59102 0.00111 0.00000 -0.00011 -0.00011 -1.59114 D66 -0.02736 -0.00087 0.00047 -0.00068 -0.00021 -0.02757 D67 3.13088 -0.00040 0.00008 -0.00277 -0.00270 3.12818 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.010429 0.001800 NO RMS Displacement 0.003200 0.001200 NO Predicted change in Energy=-1.073056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084805 -1.274571 -0.170236 2 6 0 -1.182248 -0.683900 0.353019 3 6 0 -1.165718 0.838937 0.371727 4 6 0 0.106416 1.415567 -0.160067 5 6 0 1.322155 0.740964 0.191568 6 6 0 1.310286 -0.625328 0.184206 7 1 0 0.080868 -2.362493 -0.343677 8 1 0 -2.052629 -1.049405 -0.257477 9 1 0 -2.037121 1.237529 -0.215265 10 1 0 0.121380 2.510347 -0.289622 11 1 0 2.240766 1.320341 0.356401 12 1 0 2.219777 -1.221685 0.339925 13 1 0 -1.339600 -1.067568 1.398586 14 1 0 -1.296981 1.200376 1.428637 15 6 0 -1.305234 -1.014027 -2.606501 16 6 0 0.054465 -0.613772 -2.163331 17 6 0 0.062825 0.837692 -2.129645 18 6 0 -1.296049 1.267769 -2.560220 19 8 0 -2.091568 0.135808 -2.815138 20 1 0 0.916983 -1.200427 -2.494766 21 1 0 0.927944 1.422544 -2.462654 22 8 0 -1.843075 2.348473 -2.715358 23 8 0 -1.866179 -2.081472 -2.800067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492686 0.000000 3 C 2.514845 1.523042 0.000000 4 C 2.690244 2.516282 1.494534 0.000000 5 C 2.392555 2.885886 2.496310 1.434139 0.000000 6 C 1.431415 2.498930 2.882677 2.394384 1.366363 7 H 1.101668 2.213261 3.509264 3.782606 3.385074 8 H 2.151031 1.124216 2.179070 3.278270 3.846586 9 H 3.288654 2.178450 1.123734 2.151626 3.420062 10 H 3.786977 3.509366 2.210795 1.102521 2.191830 11 H 3.414540 3.966613 3.440366 2.198012 1.098497 12 H 2.195716 3.444293 3.963426 3.416341 2.163268 13 H 2.129080 1.124799 2.172427 3.268994 3.436949 14 H 3.254395 2.172697 1.124689 2.130683 2.932792 15 C 2.816998 2.980414 3.510382 3.725684 4.220468 16 C 2.100001 2.804709 3.166343 2.852013 2.997981 17 C 2.881219 3.166871 2.786787 2.053065 2.642592 18 C 3.752635 3.508408 2.966007 2.783790 3.834690 19 O 3.704224 3.396470 3.392301 3.676727 4.589118 20 H 2.470113 3.575396 4.088207 3.598787 3.339095 21 H 3.638748 4.100979 3.571796 2.444762 2.768546 22 O 4.829163 4.364278 3.502515 3.346692 4.588353 23 O 3.372452 3.516094 4.368033 4.805206 5.203988 6 7 8 9 10 6 C 0.000000 7 H 2.192687 0.000000 8 H 3.418204 2.506679 0.000000 9 H 3.851616 4.178819 2.287377 0.000000 10 H 3.386808 4.873309 4.171233 2.506934 0.000000 11 H 2.163578 4.326493 4.942245 4.316709 2.515007 12 H 1.098665 2.518668 4.317409 4.947439 4.327547 13 H 2.948252 2.594233 1.803132 2.899056 4.217344 14 H 3.417549 4.211128 2.911271 1.803220 2.584605 15 C 3.844487 2.976577 2.465312 3.364992 4.452456 16 C 2.662358 2.523859 2.874352 3.405438 3.643539 17 C 3.008403 3.664859 3.397248 2.869580 2.487345 18 C 4.231864 4.470768 3.353258 2.459454 2.951054 19 O 4.598696 4.131477 2.819199 2.824198 4.112640 20 H 2.768090 2.583925 3.721138 4.457184 4.389247 21 H 3.368357 4.419741 4.456137 3.725130 2.560454 22 O 5.214849 5.614235 4.198890 2.742684 3.125617 23 O 4.595233 3.147032 2.750398 4.210248 5.597993 11 12 13 14 15 11 H 0.000000 12 H 2.542167 0.000000 13 H 4.428011 3.716676 0.000000 14 H 3.698613 4.406729 2.268544 0.000000 15 C 5.177082 4.598940 4.005593 4.602824 0.000000 16 C 3.856132 3.365178 3.851831 4.244970 1.485054 17 C 3.340179 3.871983 4.247968 3.826484 2.351137 18 C 4.584594 5.193193 4.596504 3.989426 2.282283 19 O 5.498263 5.512251 4.446240 4.446831 1.408535 20 H 4.029371 3.119808 4.502001 5.104761 2.232819 21 H 3.111433 4.063893 5.123631 4.487961 3.308271 22 O 5.212535 6.211888 5.370975 4.334633 3.406983 23 O 6.196984 5.224348 4.351318 5.382977 1.221296 16 17 18 19 20 16 C 0.000000 17 C 1.451879 0.000000 18 C 2.349809 1.488926 0.000000 19 O 2.364779 2.367267 1.406830 0.000000 20 H 1.094510 2.239829 3.315688 3.307498 0.000000 21 H 2.235876 1.096073 2.231506 3.301119 2.623191 22 O 3.560939 2.501594 1.221158 2.228810 4.501253 23 O 2.499690 3.562589 3.405875 2.228757 2.935206 21 22 23 21 H 0.000000 22 O 2.932533 0.000000 23 O 4.494340 4.430815 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 -1.352352 1.343243 0.113093 2 6 0 -0.995393 0.754572 1.437539 3 6 0 -0.985787 -0.768415 1.428759 4 6 0 -1.312543 -1.346606 0.089895 5 6 0 -2.339482 -0.691697 -0.667234 6 6 0 -2.357409 0.674503 -0.656059 7 1 0 -1.236066 2.434521 0.016846 8 1 0 0.007202 1.141408 1.767726 9 1 0 0.015951 -1.145951 1.770472 10 1 0 -1.193246 -2.438551 -0.004844 11 1 0 -3.010197 -1.283567 -1.304827 12 1 0 -3.041988 1.258335 -1.286581 13 1 0 -1.744774 1.117982 2.193536 14 1 0 -1.743036 -1.150410 2.167392 15 6 0 1.435329 1.147368 -0.241798 16 6 0 0.273075 0.724357 -1.063755 17 6 0 0.274010 -0.727504 -1.056682 18 6 0 1.444511 -1.134874 -0.231529 19 8 0 2.100690 0.010070 0.256017 20 1 0 0.006124 1.309088 -1.949632 21 1 0 0.033284 -1.313962 -1.950827 22 8 0 1.921725 -2.206575 0.107518 23 8 0 1.902959 2.224183 0.094886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2325074 0.8696366 0.6668924 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.8680984949 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=899243. SCF Done: E(RAM1) = -0.571474645192E-01 A.U. after 11 cycles Convg = 0.8488D-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 -0.000444928 0.011162341 -0.033280164 2 6 -0.000053701 -0.000218085 0.000200394 3 6 -0.000056803 0.000132056 0.000086126 4 6 -0.000257046 -0.009902611 -0.033636172 5 6 -0.000166005 0.000054520 0.000090077 6 6 -0.000149159 -0.000027313 -0.000180359 7 1 -0.000019389 0.000016547 -0.000001309 8 1 0.000055217 -0.000053863 -0.000012865 9 1 -0.000186761 0.000071052 -0.000037044 10 1 -0.000001816 0.000044554 0.000016395 11 1 0.000024138 -0.000020666 -0.000015980 12 1 0.000016850 0.000026923 -0.000008363 13 1 -0.000027855 -0.000118446 0.000092881 14 1 0.000021900 0.000049982 0.000018805 15 6 -0.000157582 0.000002204 0.000201391 16 6 0.000817691 -0.010760505 0.033352298 17 6 0.000739669 0.009560148 0.033706985 18 6 0.000031034 0.000010267 -0.000089593 19 8 -0.000039262 -0.000033589 -0.000198019 20 1 -0.000027715 -0.000034385 -0.000093253 21 1 -0.000084597 0.000025865 -0.000010782 22 8 -0.000027387 0.000261629 -0.000054267 23 8 -0.000006490 -0.000248622 -0.000147179 ------------------------------------------------------------------- Cartesian Forces: Max 0.033706985 RMS 0.008443680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033265529 RMS 0.004094018 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 10 11 12 13 14 DE= -8.48D-06 DEPred=-1.07D-05 R= 7.90D-01 SS= 1.41D+00 RLast= 2.46D-02 DXNew= 2.0182D+00 7.3772D-02 Trust test= 7.90D-01 RLast= 2.46D-02 DXMaxT set to 1.20D+00 ITU= 1 1 0 0 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.01140 0.01535 0.01778 0.01815 0.02060 Eigenvalues --- 0.02159 0.02291 0.02314 0.02370 0.02588 Eigenvalues --- 0.02702 0.03393 0.03529 0.03596 0.04521 Eigenvalues --- 0.05019 0.05619 0.05928 0.06715 0.07277 Eigenvalues --- 0.07848 0.09127 0.10462 0.10790 0.12506 Eigenvalues --- 0.13643 0.14538 0.15119 0.15804 0.15885 Eigenvalues --- 0.16345 0.18546 0.18961 0.20641 0.20753 Eigenvalues --- 0.21242 0.23445 0.24107 0.29409 0.30016 Eigenvalues --- 0.30997 0.31331 0.32848 0.33178 0.33494 Eigenvalues --- 0.33683 0.33726 0.34059 0.34661 0.34840 Eigenvalues --- 0.35742 0.39991 0.42777 0.43170 0.45035 Eigenvalues --- 0.50570 0.51496 0.53707 0.69132 0.96991 Eigenvalues --- 1.104481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-7.52181715D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82883 0.17091 0.00027 Iteration 1 RMS(Cart)= 0.00082906 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000099 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82077 0.00036 -0.00024 0.00044 0.00020 2.82097 R2 2.70498 -0.00017 0.00000 -0.00018 -0.00018 2.70480 R3 2.08185 -0.00002 0.00004 -0.00011 -0.00007 2.08178 R4 3.96843 -0.03327 0.00000 0.00000 0.00000 3.96842 R5 2.87813 0.00028 0.00032 0.00030 0.00062 2.87875 R6 2.12446 -0.00079 -0.00024 0.00024 0.00000 2.12446 R7 2.12556 0.00013 0.00012 0.00017 0.00030 2.12586 R8 2.82426 0.00073 0.00014 0.00056 0.00070 2.82496 R9 2.12355 -0.00055 0.00006 0.00036 0.00042 2.12397 R10 2.12535 0.00003 -0.00001 0.00017 0.00015 2.12551 R11 2.71013 -0.00025 -0.00001 -0.00023 -0.00024 2.70989 R12 2.08346 0.00004 0.00013 -0.00014 -0.00001 2.08345 R13 3.87973 -0.03319 0.00000 0.00000 0.00000 3.87973 R14 2.58205 -0.00015 0.00005 -0.00019 -0.00015 2.58191 R15 2.07586 0.00001 0.00000 0.00003 0.00003 2.07589 R16 2.07618 0.00000 -0.00001 0.00004 0.00003 2.07620 R17 4.65877 -0.00155 0.00106 -0.00003 0.00103 4.65979 R18 4.64769 -0.00154 0.00108 -0.00010 0.00097 4.64867 R19 2.80635 0.00065 -0.00002 0.00040 0.00038 2.80672 R20 2.66175 0.00006 0.00009 -0.00008 0.00001 2.66176 R21 2.30792 0.00024 -0.00001 0.00008 0.00007 2.30798 R22 2.74365 0.00009 0.00007 -0.00057 -0.00050 2.74315 R23 2.06832 0.00002 0.00000 0.00003 0.00002 2.06835 R24 2.81366 0.00051 -0.00014 0.00029 0.00015 2.81381 R25 2.07128 -0.00005 -0.00006 -0.00002 -0.00008 2.07119 R26 2.65852 0.00008 0.00004 0.00008 0.00012 2.65864 R27 2.30765 0.00025 -0.00001 0.00010 0.00009 2.30775 A1 2.04928 0.00021 0.00001 0.00018 0.00019 2.04948 A2 2.02966 -0.00011 0.00001 -0.00010 -0.00009 2.02956 A3 2.08283 -0.00009 -0.00007 0.00029 0.00021 2.08304 A4 1.97224 -0.00020 -0.00008 -0.00023 -0.00031 1.97193 A5 1.91577 -0.00131 0.00004 -0.00104 -0.00100 1.91477 A6 1.88559 0.00091 -0.00004 0.00028 0.00023 1.88583 A7 1.91787 0.00093 0.00018 -0.00005 0.00013 1.91801 A8 1.90832 -0.00049 0.00010 0.00082 0.00092 1.90925 A9 1.86041 0.00017 -0.00021 0.00027 0.00006 1.86047 A10 1.97212 -0.00014 0.00003 -0.00006 -0.00003 1.97209 A11 1.91752 0.00079 0.00010 -0.00002 0.00008 1.91760 A12 1.90880 -0.00053 -0.00032 0.00054 0.00023 1.90902 A13 1.91488 -0.00114 0.00073 -0.00045 0.00028 1.91516 A14 1.88571 0.00085 -0.00025 -0.00023 -0.00048 1.88523 A15 1.86125 0.00020 -0.00033 0.00025 -0.00009 1.86116 A16 2.04074 0.00014 -0.00007 0.00004 -0.00003 2.04070 A17 2.02248 -0.00007 0.00001 -0.00015 -0.00014 2.02234 A18 2.07647 -0.00006 -0.00009 0.00027 0.00018 2.07664 A19 2.05068 -0.00003 -0.00004 0.00000 -0.00004 2.05064 A20 2.09162 0.00004 0.00006 0.00001 0.00007 2.09168 A21 2.13586 -0.00001 -0.00004 -0.00016 -0.00020 2.13567 A22 2.05140 0.00010 0.00007 0.00013 0.00020 2.05160 A23 2.09165 -0.00001 0.00004 0.00002 0.00006 2.09171 A24 2.13509 -0.00008 -0.00006 -0.00020 -0.00025 2.13484 A25 1.85256 -0.00562 -0.00083 0.00104 0.00021 1.85277 A26 1.84289 -0.00562 -0.00072 0.00091 0.00020 1.84308 A27 1.56789 -0.00220 0.00069 -0.00042 0.00027 1.56816 A28 1.55440 0.00123 -0.00012 0.00052 0.00040 1.55480 A29 1.57003 0.00075 -0.00021 0.00078 0.00057 1.57059 A30 1.91274 0.00021 -0.00005 0.00002 -0.00003 1.91272 A31 2.35096 -0.00030 0.00017 -0.00055 -0.00038 2.35058 A32 2.01929 0.00008 -0.00011 0.00054 0.00043 2.01972 A33 1.85630 -0.00017 -0.00002 0.00002 0.00001 1.85631 A34 2.07909 0.00004 0.00041 -0.00117 -0.00075 2.07834 A35 2.13926 -0.00011 -0.00022 0.00076 0.00054 2.13979 A36 1.85126 -0.00005 0.00007 0.00005 0.00013 1.85139 A37 2.13050 -0.00017 -0.00028 0.00061 0.00032 2.13082 A38 2.06958 -0.00004 0.00013 -0.00125 -0.00112 2.06846 A39 1.56652 -0.00227 -0.00004 -0.00069 -0.00073 1.56578 A40 1.56328 0.00124 0.00018 0.00023 0.00041 1.56369 A41 1.56783 0.00072 -0.00048 0.00056 0.00008 1.56791 A42 1.91353 0.00019 -0.00005 0.00001 -0.00004 1.91349 A43 2.34787 -0.00032 0.00013 -0.00053 -0.00040 2.34747 A44 2.02167 0.00012 -0.00009 0.00053 0.00043 2.02210 A45 1.89053 -0.00020 0.00005 -0.00011 -0.00006 1.89047 D1 0.65952 -0.00003 0.00047 0.00025 0.00071 0.66023 D2 2.80695 0.00007 0.00068 -0.00075 -0.00007 2.80687 D3 -1.45412 0.00008 0.00042 -0.00083 -0.00041 -1.45453 D4 -2.99386 -0.00005 0.00035 0.00104 0.00138 -2.99248 D5 -0.84644 0.00005 0.00056 0.00004 0.00060 -0.84584 D6 1.17568 0.00006 0.00030 -0.00004 0.00026 1.17594 D7 -0.69794 0.00000 0.00020 0.00058 0.00078 -0.69717 D8 2.54894 -0.00003 -0.00042 0.00112 0.00070 2.54964 D9 2.97150 0.00002 0.00030 -0.00012 0.00018 2.97168 D10 -0.06481 -0.00001 -0.00032 0.00042 0.00010 -0.06470 D11 0.01748 -0.00008 -0.00069 -0.00067 -0.00136 0.01612 D12 2.16225 -0.00107 0.00036 -0.00132 -0.00096 2.16129 D13 -2.08363 -0.00069 -0.00017 -0.00072 -0.00089 -2.08452 D14 -2.12877 0.00107 -0.00082 0.00088 0.00006 -2.12871 D15 0.01600 0.00007 0.00023 0.00023 0.00046 0.01645 D16 2.05330 0.00046 -0.00030 0.00083 0.00053 2.05383 D17 2.11820 0.00061 -0.00072 0.00010 -0.00062 2.11757 D18 -2.02022 -0.00038 0.00032 -0.00055 -0.00023 -2.02045 D19 0.01708 0.00000 -0.00021 0.00005 -0.00015 0.01693 D20 -0.71986 0.00199 0.00013 0.00030 0.00043 -0.71943 D21 1.45929 0.00149 0.00018 -0.00074 -0.00056 1.45873 D22 -2.75785 0.00150 0.00028 0.00036 0.00064 -2.75722 D23 -0.68615 0.00009 0.00036 0.00036 0.00071 -0.68544 D24 3.00980 0.00009 0.00065 0.00000 0.00065 3.01045 D25 -2.83239 0.00001 -0.00034 0.00077 0.00043 -2.83196 D26 0.86356 0.00001 -0.00005 0.00041 0.00037 0.86393 D27 1.42809 -0.00008 -0.00020 0.00084 0.00065 1.42874 D28 -1.15914 -0.00009 0.00010 0.00049 0.00059 -1.15856 D29 -1.47408 -0.00155 -0.00018 0.00013 -0.00005 -1.47413 D30 0.70407 -0.00197 0.00044 -0.00028 0.00016 0.70423 D31 2.74220 -0.00145 0.00033 -0.00065 -0.00031 2.74189 D32 0.70890 0.00002 0.00036 0.00062 0.00098 0.70987 D33 -2.53767 -0.00004 0.00022 -0.00098 -0.00076 -2.53842 D34 -3.00474 0.00003 0.00009 0.00084 0.00093 -3.00381 D35 0.03188 -0.00003 -0.00005 -0.00075 -0.00080 0.03108 D36 -0.00289 -0.00010 -0.00067 -0.00107 -0.00174 -0.00462 D37 3.03061 -0.00006 -0.00003 -0.00160 -0.00164 3.02898 D38 -3.03665 -0.00003 -0.00054 0.00057 0.00002 -3.03663 D39 -0.00315 0.00000 0.00010 0.00003 0.00012 -0.00303 D40 0.07677 0.00049 -0.00037 0.00017 -0.00020 0.07657 D41 -1.83607 0.00026 -0.00030 0.00014 -0.00016 -1.83624 D42 2.42774 0.00020 -0.00020 -0.00038 -0.00058 2.42716 D43 -0.08047 -0.00053 -0.00048 0.00007 -0.00041 -0.08088 D44 1.83311 -0.00033 -0.00053 0.00008 -0.00045 1.83266 D45 -2.42837 -0.00023 -0.00062 0.00061 -0.00002 -2.42839 D46 -1.56538 -0.00100 0.00067 -0.00002 0.00065 -1.56473 D47 2.21004 -0.00063 0.00056 0.00012 0.00068 2.21071 D48 -0.01302 -0.00048 0.00079 0.00039 0.00117 -0.01185 D49 -2.52079 -0.00011 0.00067 0.00052 0.00120 -2.51959 D50 -3.13222 0.00011 0.00029 -0.00070 -0.00042 -3.13264 D51 0.64320 0.00048 0.00017 -0.00057 -0.00039 0.64280 D52 1.58710 -0.00106 0.00018 -0.00038 -0.00020 1.58690 D53 0.02522 0.00084 -0.00051 -0.00012 -0.00063 0.02459 D54 -3.13403 0.00036 -0.00011 0.00072 0.00061 -3.13342 D55 -0.00360 -0.00005 -0.00073 -0.00048 -0.00121 -0.00481 D56 -2.44999 0.00030 -0.00071 0.00083 0.00012 -2.44987 D57 2.47700 -0.00036 -0.00032 -0.00151 -0.00182 2.47517 D58 0.03060 -0.00002 -0.00030 -0.00020 -0.00050 0.03011 D59 1.58045 0.00107 0.00063 0.00042 0.00105 1.58150 D60 0.01916 0.00056 0.00045 0.00043 0.00088 0.02004 D61 -3.14031 -0.00014 -0.00009 0.00053 0.00044 -3.13986 D62 -2.22748 0.00069 0.00041 0.00002 0.00044 -2.22704 D63 2.49441 0.00017 0.00024 0.00003 0.00026 2.49468 D64 -0.66505 -0.00053 -0.00030 0.00013 -0.00017 -0.66522 D65 -1.59114 0.00110 0.00002 0.00047 0.00048 -1.59065 D66 -0.02757 -0.00087 0.00004 -0.00019 -0.00015 -0.02771 D67 3.12818 -0.00030 0.00046 -0.00026 0.00020 3.12839 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.003881 0.001800 NO RMS Displacement 0.000829 0.001200 YES Predicted change in Energy=-1.789408D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084187 -1.274417 -0.170163 2 6 0 -1.182606 -0.683743 0.354023 3 6 0 -1.165879 0.839429 0.372011 4 6 0 0.106923 1.415734 -0.159581 5 6 0 1.322175 0.740616 0.192227 6 6 0 1.309984 -0.625589 0.183560 7 1 0 0.079758 -2.362166 -0.344461 8 1 0 -2.052663 -1.049570 -0.256743 9 1 0 -2.037325 1.238014 -0.215348 10 1 0 0.122199 2.510518 -0.289010 11 1 0 2.241221 1.319448 0.356655 12 1 0 2.219646 -1.222080 0.337871 13 1 0 -1.339846 -1.067924 1.399587 14 1 0 -1.297110 1.201655 1.428740 15 6 0 -1.304734 -1.014438 -2.606172 16 6 0 0.055015 -0.613391 -2.163199 17 6 0 0.062475 0.837802 -2.129124 18 6 0 -1.296271 1.267385 -2.560860 19 8 0 -2.091355 0.135036 -2.815759 20 1 0 0.917324 -1.199904 -2.495469 21 1 0 0.926888 1.423565 -2.462219 22 8 0 -1.843163 2.348154 -2.716415 23 8 0 -1.864574 -2.082437 -2.800106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492793 0.000000 3 C 2.514948 1.523370 0.000000 4 C 2.690268 2.516839 1.494905 0.000000 5 C 2.392551 2.885984 2.496498 1.434013 0.000000 6 C 1.431321 2.499089 2.883000 2.394181 1.366286 7 H 1.101633 2.213265 3.509295 3.782518 3.385098 8 H 2.150391 1.124218 2.179457 3.278868 3.846540 9 H 3.288642 2.178963 1.123957 2.152323 3.420492 10 H 3.786992 3.509887 2.211025 1.102514 2.191823 11 H 3.414451 3.966784 3.440783 2.197954 1.098512 12 H 2.195683 3.444616 3.963932 3.416009 2.163063 13 H 2.129465 1.124955 2.173517 3.269970 3.437280 14 H 3.255058 2.173213 1.124770 2.130705 2.932947 15 C 2.816172 2.981112 3.510794 3.726166 4.220415 16 C 2.100000 2.805898 3.166790 2.852109 2.997843 17 C 2.880880 3.167230 2.786490 2.053065 2.642907 18 C 3.752580 3.509468 2.966796 2.785157 3.835784 19 O 3.703878 3.397608 3.393309 3.678028 4.589868 20 H 2.471177 3.577112 4.089138 3.599261 3.339645 21 H 3.639062 4.101455 3.571238 2.444288 2.769251 22 O 4.829193 4.365356 3.503333 3.348080 4.589525 23 O 3.371522 3.517095 4.368958 4.805868 5.203754 6 7 8 9 10 6 C 0.000000 7 H 2.192707 0.000000 8 H 3.417752 2.505558 0.000000 9 H 3.851834 4.178517 2.288010 0.000000 10 H 3.386639 4.873184 4.171965 2.507635 0.000000 11 H 2.163408 4.326404 4.942262 4.317381 2.515112 12 H 1.098680 2.518828 4.316937 4.947718 4.327187 13 H 2.948895 2.594617 1.803296 2.900318 4.218315 14 H 3.418513 4.211986 2.911997 1.803404 2.584226 15 C 3.843249 2.974646 2.465856 3.365453 4.453166 16 C 2.661274 2.523219 2.875263 3.405836 3.643612 17 C 3.007706 3.664030 3.397322 2.869123 2.487481 18 C 4.231756 4.469846 3.354007 2.459970 2.952751 19 O 4.598214 4.130019 2.820168 2.825175 4.114267 20 H 2.767890 2.584415 3.722273 4.457841 4.389523 21 H 3.368374 4.419761 4.456259 3.724166 2.559654 22 O 5.214915 5.613457 4.199810 2.743255 3.127507 23 O 4.593745 3.144657 2.751524 4.211438 5.598937 11 12 13 14 15 11 H 0.000000 12 H 2.541689 0.000000 13 H 4.428465 3.717658 0.000000 14 H 3.699058 4.408180 2.270169 0.000000 15 C 5.176791 4.596929 4.006270 4.603438 0.000000 16 C 3.855520 3.363254 3.853010 4.245546 1.485254 17 C 3.340361 3.870731 4.248541 3.826128 2.351092 18 C 4.585680 5.192471 4.597903 3.990142 2.282289 19 O 5.498932 5.511068 4.447586 4.447951 1.408542 20 H 4.029200 3.118389 4.503742 5.105939 2.232531 21 H 3.111971 4.063393 5.124368 4.487201 3.308280 22 O 5.213846 6.211413 5.372560 4.335314 3.407212 23 O 6.196412 5.221874 4.352240 5.384274 1.221332 16 17 18 19 20 16 C 0.000000 17 C 1.451613 0.000000 18 C 2.349772 1.489003 0.000000 19 O 2.364927 2.367347 1.406892 0.000000 20 H 1.094521 2.239916 3.315388 3.307083 0.000000 21 H 2.235792 1.096029 2.230820 3.300770 2.623697 22 O 3.560882 2.501506 1.221208 2.229207 4.500869 23 O 2.499713 3.562518 3.406099 2.229094 2.934387 21 22 23 21 H 0.000000 22 O 2.931324 0.000000 23 O 4.494271 4.431433 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 -1.351846 1.343093 0.113531 2 6 0 -0.996310 0.754086 1.438331 3 6 0 -0.986428 -0.769221 1.428659 4 6 0 -1.313373 -1.346789 0.089158 5 6 0 -2.339832 -0.691083 -0.667693 6 6 0 -2.356352 0.675060 -0.656779 7 1 0 -1.234405 2.434224 0.017419 8 1 0 0.006236 1.141053 1.768516 9 1 0 0.015465 -1.146937 1.770450 10 1 0 -1.194470 -2.438740 -0.005933 11 1 0 -3.010355 -1.282193 -1.306221 12 1 0 -3.039623 1.259266 -1.288397 13 1 0 -1.745978 1.117952 2.194059 14 1 0 -1.743834 -1.152053 2.166821 15 6 0 1.435041 1.147485 -0.241192 16 6 0 0.273158 0.723998 -1.063790 17 6 0 0.274131 -0.727594 -1.056052 18 6 0 1.445141 -1.134761 -0.231382 19 8 0 2.101013 0.010387 0.256281 20 1 0 0.007376 1.308816 -1.949975 21 1 0 0.034147 -1.314745 -1.949887 22 8 0 1.922359 -2.206646 0.107254 23 8 0 1.902312 2.224724 0.094764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2322601 0.8695378 0.6668188 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.8483494387 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=899243. SCF Done: E(RAM1) = -0.571495601717E-01 A.U. after 11 cycles Convg = 0.2898D-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 -0.000423682 0.011167237 -0.033259096 2 6 0.000039004 -0.000056333 0.000069589 3 6 0.000044027 0.000057155 0.000088152 4 6 -0.000679281 -0.009988128 -0.033519672 5 6 -0.000079741 0.000145689 -0.000062077 6 6 -0.000099139 -0.000156041 -0.000046548 7 1 -0.000007928 -0.000017466 0.000028518 8 1 -0.000003495 0.000000590 0.000027427 9 1 -0.000028401 -0.000001692 0.000023933 10 1 -0.000004496 0.000034968 0.000016580 11 1 0.000010488 -0.000009155 0.000015319 12 1 0.000008374 0.000009827 0.000010322 13 1 0.000013687 0.000008107 -0.000024363 14 1 0.000009205 -0.000016178 -0.000036206 15 6 -0.000041989 -0.000006081 0.000057445 16 6 0.000552062 -0.010958169 0.033352066 17 6 0.000779565 0.009767553 0.033558220 18 6 -0.000031038 0.000053693 0.000067378 19 8 -0.000028523 -0.000008503 -0.000169051 20 1 -0.000001043 -0.000014111 -0.000019836 21 1 0.000005264 0.000017534 -0.000012839 22 8 -0.000012708 0.000086141 -0.000077417 23 8 -0.000020212 -0.000116638 -0.000087846 ------------------------------------------------------------------- Cartesian Forces: Max 0.033558220 RMS 0.008435551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033234879 RMS 0.004091093 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 10 11 12 13 14 15 DE= -2.10D-06 DEPred=-1.79D-06 R= 1.17D+00 SS= 1.41D+00 RLast= 6.67D-03 DXNew= 2.0182D+00 2.0015D-02 Trust test= 1.17D+00 RLast= 6.67D-03 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 0 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.01172 0.01531 0.01796 0.01802 0.02131 Eigenvalues --- 0.02160 0.02294 0.02327 0.02359 0.02594 Eigenvalues --- 0.02753 0.03421 0.03528 0.03614 0.04414 Eigenvalues --- 0.05031 0.05165 0.05637 0.06053 0.07273 Eigenvalues --- 0.07914 0.09142 0.10307 0.10767 0.12569 Eigenvalues --- 0.13672 0.14537 0.15100 0.15780 0.15883 Eigenvalues --- 0.16275 0.18544 0.19569 0.20617 0.20757 Eigenvalues --- 0.21244 0.23154 0.24207 0.29415 0.30019 Eigenvalues --- 0.31019 0.31350 0.31979 0.33234 0.33516 Eigenvalues --- 0.33681 0.33771 0.33998 0.34777 0.35476 Eigenvalues --- 0.36756 0.39665 0.41507 0.43093 0.44236 Eigenvalues --- 0.51062 0.51656 0.53365 0.69225 0.97019 Eigenvalues --- 1.070771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-7.39166673D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25015 -0.22435 -0.02860 0.00280 Iteration 1 RMS(Cart)= 0.00052670 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82097 0.00036 0.00010 -0.00008 0.00001 2.82098 R2 2.70480 -0.00016 -0.00005 -0.00019 -0.00023 2.70457 R3 2.08178 0.00001 -0.00002 0.00001 -0.00001 2.08178 R4 3.96842 -0.03323 0.00000 0.00000 0.00000 3.96842 R5 2.87875 0.00000 0.00013 -0.00006 0.00006 2.87882 R6 2.12446 -0.00077 0.00004 -0.00009 -0.00005 2.12441 R7 2.12586 -0.00003 0.00006 -0.00011 -0.00004 2.12581 R8 2.82496 0.00041 0.00015 -0.00003 0.00012 2.82508 R9 2.12397 -0.00072 0.00009 -0.00009 0.00001 2.12398 R10 2.12551 -0.00004 0.00005 -0.00014 -0.00009 2.12542 R11 2.70989 -0.00016 -0.00006 -0.00015 -0.00022 2.70968 R12 2.08345 0.00003 -0.00002 0.00007 0.00006 2.08350 R13 3.87973 -0.03319 0.00000 0.00000 0.00000 3.87973 R14 2.58191 -0.00004 -0.00004 0.00014 0.00010 2.58200 R15 2.07589 0.00001 0.00001 0.00001 0.00002 2.07591 R16 2.07620 0.00000 0.00001 0.00001 0.00002 2.07622 R17 4.65979 -0.00158 0.00016 0.00214 0.00231 4.66210 R18 4.64867 -0.00155 0.00015 0.00212 0.00226 4.65093 R19 2.80672 0.00053 0.00010 0.00021 0.00031 2.80703 R20 2.66176 -0.00002 -0.00001 0.00003 0.00002 2.66178 R21 2.30798 0.00013 0.00002 0.00001 0.00003 2.30802 R22 2.74315 0.00023 -0.00014 -0.00021 -0.00035 2.74280 R23 2.06835 0.00001 0.00000 0.00005 0.00005 2.06840 R24 2.81381 0.00050 0.00006 0.00019 0.00025 2.81406 R25 2.07119 0.00002 -0.00001 0.00006 0.00005 2.07125 R26 2.65864 -0.00001 0.00003 0.00003 0.00006 2.65870 R27 2.30775 0.00009 0.00003 -0.00002 0.00001 2.30776 A1 2.04948 0.00016 0.00005 -0.00006 -0.00001 2.04947 A2 2.02956 -0.00008 -0.00002 -0.00025 -0.00027 2.02929 A3 2.08304 -0.00009 0.00007 0.00000 0.00007 2.08311 A4 1.97193 -0.00010 -0.00007 0.00006 0.00000 1.97193 A5 1.91477 -0.00123 -0.00024 0.00007 -0.00017 1.91460 A6 1.88583 0.00088 0.00006 -0.00018 -0.00012 1.88571 A7 1.91801 0.00085 0.00001 0.00008 0.00009 1.91810 A8 1.90925 -0.00057 0.00022 -0.00007 0.00015 1.90939 A9 1.86047 0.00020 0.00003 0.00002 0.00005 1.86052 A10 1.97209 -0.00011 -0.00002 0.00006 0.00004 1.97214 A11 1.91760 0.00082 0.00001 0.00001 0.00002 1.91762 A12 1.90902 -0.00056 0.00012 -0.00007 0.00005 1.90907 A13 1.91516 -0.00120 -0.00005 0.00013 0.00008 1.91524 A14 1.88523 0.00087 -0.00008 -0.00013 -0.00021 1.88502 A15 1.86116 0.00020 0.00002 0.00000 0.00002 1.86118 A16 2.04070 0.00016 0.00001 -0.00003 -0.00002 2.04068 A17 2.02234 -0.00007 -0.00004 -0.00020 -0.00023 2.02211 A18 2.07664 -0.00008 0.00006 0.00001 0.00007 2.07671 A19 2.05064 -0.00002 0.00000 0.00006 0.00006 2.05071 A20 2.09168 0.00002 0.00001 0.00012 0.00013 2.09181 A21 2.13567 0.00000 -0.00005 -0.00011 -0.00015 2.13551 A22 2.05160 0.00000 0.00004 0.00004 0.00008 2.05167 A23 2.09171 0.00002 0.00001 0.00010 0.00012 2.09183 A24 2.13484 -0.00001 -0.00006 -0.00011 -0.00017 2.13467 A25 1.85277 -0.00561 0.00014 -0.00017 -0.00003 1.85274 A26 1.84308 -0.00560 0.00012 -0.00025 -0.00013 1.84296 A27 1.56816 -0.00226 -0.00001 -0.00069 -0.00070 1.56746 A28 1.55480 0.00121 0.00012 0.00074 0.00086 1.55567 A29 1.57059 0.00076 0.00015 0.00051 0.00066 1.57126 A30 1.91272 0.00023 0.00000 -0.00003 -0.00003 1.91268 A31 2.35058 -0.00027 -0.00012 -0.00014 -0.00026 2.35033 A32 2.01972 0.00002 0.00012 0.00018 0.00030 2.02003 A33 1.85631 -0.00016 0.00001 0.00000 0.00001 1.85631 A34 2.07834 0.00008 -0.00025 -0.00046 -0.00071 2.07763 A35 2.13979 -0.00015 0.00016 0.00022 0.00038 2.14017 A36 1.85139 -0.00015 0.00002 0.00008 0.00010 1.85149 A37 2.13082 -0.00016 0.00012 0.00022 0.00034 2.13116 A38 2.06846 0.00007 -0.00029 -0.00037 -0.00066 2.06781 A39 1.56578 -0.00227 -0.00013 -0.00055 -0.00068 1.56510 A40 1.56369 0.00122 0.00008 0.00069 0.00076 1.56446 A41 1.56791 0.00076 0.00008 0.00052 0.00060 1.56851 A42 1.91349 0.00023 -0.00001 -0.00007 -0.00008 1.91341 A43 2.34747 -0.00026 -0.00012 -0.00005 -0.00016 2.34731 A44 2.02210 0.00002 0.00012 0.00013 0.00025 2.02235 A45 1.89047 -0.00018 -0.00002 0.00004 0.00002 1.89049 D1 0.66023 -0.00005 0.00009 -0.00010 -0.00001 0.66022 D2 2.80687 0.00006 -0.00013 0.00011 -0.00002 2.80685 D3 -1.45453 0.00012 -0.00018 0.00007 -0.00011 -1.45465 D4 -2.99248 -0.00008 0.00030 -0.00069 -0.00040 -2.99288 D5 -0.84584 0.00003 0.00008 -0.00049 -0.00041 -0.84625 D6 1.17594 0.00009 0.00003 -0.00053 -0.00050 1.17544 D7 -0.69717 0.00002 0.00016 -0.00006 0.00010 -0.69706 D8 2.54964 -0.00001 0.00025 -0.00040 -0.00014 2.54950 D9 2.97168 0.00004 -0.00002 0.00063 0.00061 2.97228 D10 -0.06470 0.00002 0.00007 0.00030 0.00036 -0.06434 D11 0.01612 -0.00001 -0.00021 0.00006 -0.00015 0.01597 D12 2.16129 -0.00104 -0.00028 0.00027 0.00000 2.16129 D13 -2.08452 -0.00065 -0.00018 0.00023 0.00005 -2.08446 D14 -2.12871 0.00104 0.00014 -0.00014 0.00000 -2.12872 D15 0.01645 0.00001 0.00008 0.00007 0.00015 0.01660 D16 2.05383 0.00039 0.00017 0.00003 0.00020 2.05403 D17 2.11757 0.00064 -0.00003 -0.00017 -0.00020 2.11737 D18 -2.02045 -0.00038 -0.00010 0.00004 -0.00005 -2.02050 D19 0.01693 0.00000 0.00000 0.00000 0.00000 0.01694 D20 -0.71943 0.00197 0.00009 -0.00019 -0.00011 -0.71954 D21 1.45873 0.00157 -0.00015 -0.00001 -0.00016 1.45857 D22 -2.75722 0.00146 0.00013 -0.00003 0.00009 -2.75712 D23 -0.68544 0.00006 0.00011 0.00013 0.00024 -0.68520 D24 3.01045 0.00007 0.00004 0.00050 0.00054 3.01099 D25 -2.83196 -0.00004 0.00014 -0.00002 0.00013 -2.83183 D26 0.86393 -0.00002 0.00007 0.00036 0.00043 0.86435 D27 1.42874 -0.00012 0.00019 -0.00001 0.00018 1.42892 D28 -1.15856 -0.00010 0.00012 0.00036 0.00048 -1.15808 D29 -1.47413 -0.00156 0.00001 -0.00016 -0.00015 -1.47428 D30 0.70423 -0.00196 -0.00004 0.00001 -0.00002 0.70420 D31 2.74189 -0.00144 -0.00015 -0.00008 -0.00022 2.74167 D32 0.70987 -0.00003 0.00019 -0.00031 -0.00012 0.70975 D33 -2.53842 0.00000 -0.00023 0.00046 0.00023 -2.53819 D34 -3.00381 -0.00003 0.00023 -0.00076 -0.00053 -3.00434 D35 0.03108 -0.00001 -0.00019 0.00001 -0.00018 0.03090 D36 -0.00462 0.00000 -0.00032 0.00025 -0.00007 -0.00469 D37 3.02898 0.00003 -0.00041 0.00061 0.00020 3.02918 D38 -3.03663 -0.00003 0.00010 -0.00055 -0.00045 -3.03708 D39 -0.00303 0.00000 0.00002 -0.00019 -0.00018 -0.00320 D40 0.07657 0.00051 0.00000 0.00011 0.00011 0.07668 D41 -1.83624 0.00024 0.00000 0.00013 0.00013 -1.83610 D42 2.42716 0.00024 -0.00012 -0.00004 -0.00015 2.42701 D43 -0.08088 -0.00051 -0.00003 0.00014 0.00011 -0.08077 D44 1.83266 -0.00026 -0.00004 0.00007 0.00003 1.83269 D45 -2.42839 -0.00026 0.00009 0.00019 0.00028 -2.42811 D46 -1.56473 -0.00102 0.00005 -0.00031 -0.00026 -1.56499 D47 2.21071 -0.00065 0.00009 -0.00011 -0.00002 2.21069 D48 -0.01185 -0.00054 0.00017 0.00024 0.00041 -0.01144 D49 -2.51959 -0.00017 0.00021 0.00044 0.00065 -2.51894 D50 -3.13264 0.00015 -0.00016 -0.00034 -0.00050 -3.13314 D51 0.64280 0.00052 -0.00012 -0.00014 -0.00026 0.64254 D52 1.58690 -0.00110 -0.00008 -0.00102 -0.00109 1.58580 D53 0.02459 0.00087 -0.00011 -0.00055 -0.00066 0.02393 D54 -3.13342 0.00032 0.00015 -0.00009 0.00005 -3.13337 D55 -0.00481 0.00002 -0.00016 0.00015 -0.00001 -0.00482 D56 -2.44987 0.00028 0.00016 0.00039 0.00055 -2.44932 D57 2.47517 -0.00027 -0.00039 -0.00037 -0.00076 2.47441 D58 0.03011 -0.00001 -0.00007 -0.00013 -0.00020 0.02991 D59 1.58150 0.00100 0.00014 0.00004 0.00018 1.58168 D60 0.02004 0.00052 0.00010 -0.00049 -0.00039 0.01964 D61 -3.13986 -0.00016 0.00012 0.00022 0.00035 -3.13951 D62 -2.22704 0.00064 0.00002 0.00008 0.00010 -2.22694 D63 2.49468 0.00016 -0.00002 -0.00045 -0.00047 2.49421 D64 -0.66522 -0.00052 0.00001 0.00026 0.00027 -0.66495 D65 -1.59065 0.00112 0.00012 0.00099 0.00110 -1.58955 D66 -0.02771 -0.00086 0.00001 0.00065 0.00065 -0.02706 D67 3.12839 -0.00032 -0.00001 0.00008 0.00007 3.12846 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002854 0.001800 NO RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-5.606724D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084105 -1.274459 -0.169972 2 6 0 -1.182533 -0.683754 0.354574 3 6 0 -1.165812 0.839453 0.372437 4 6 0 0.106931 1.415808 -0.159422 5 6 0 1.322132 0.740622 0.191967 6 6 0 1.309897 -0.625632 0.183274 7 1 0 0.079470 -2.362291 -0.343720 8 1 0 -2.052643 -1.049723 -0.255985 9 1 0 -2.037443 1.238004 -0.214677 10 1 0 0.122080 2.510684 -0.288337 11 1 0 2.241281 1.319283 0.356497 12 1 0 2.219662 -1.222003 0.337506 13 1 0 -1.339376 -1.068005 1.400146 14 1 0 -1.296646 1.201793 1.429127 15 6 0 -1.304801 -1.014442 -2.606719 16 6 0 0.054836 -0.613289 -2.162959 17 6 0 0.062229 0.837721 -2.128913 18 6 0 -1.296369 1.267436 -2.561439 19 8 0 -2.091160 0.135050 -2.817269 20 1 0 0.916920 -1.200127 -2.495331 21 1 0 0.926453 1.423850 -2.461946 22 8 0 -1.842844 2.348347 -2.717519 23 8 0 -1.864103 -2.082628 -2.801275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492800 0.000000 3 C 2.514980 1.523404 0.000000 4 C 2.690385 2.516957 1.494970 0.000000 5 C 2.392543 2.885937 2.496438 1.433898 0.000000 6 C 1.431197 2.498986 2.882949 2.394170 1.366337 7 H 1.101630 2.213087 3.509241 3.782692 3.385150 8 H 2.150255 1.124192 2.179534 3.279013 3.846440 9 H 3.288683 2.179007 1.123960 2.152442 3.420452 10 H 3.787184 3.509955 2.210950 1.102543 2.191789 11 H 3.414392 3.966694 3.440751 2.197939 1.098523 12 H 2.195652 3.444551 3.963868 3.415936 2.163016 13 H 2.129365 1.124931 2.173639 3.270074 3.437216 14 H 3.255060 2.173241 1.124723 2.130568 2.932787 15 C 2.816808 2.982207 3.511641 3.726710 4.220625 16 C 2.100000 2.806068 3.166808 2.852036 2.997464 17 C 2.880840 3.167337 2.786546 2.053065 2.642587 18 C 3.753140 3.510446 2.967801 2.785848 3.836056 19 O 3.704953 3.399504 3.395096 3.679143 4.590510 20 H 2.471114 3.577192 4.089224 3.599398 3.339502 21 H 3.639172 4.101536 3.571109 2.444033 2.768866 22 O 4.829892 4.366624 3.504706 3.348897 4.589876 23 O 3.372301 3.518632 4.370197 4.806602 5.204069 6 7 8 9 10 6 C 0.000000 7 H 2.192637 0.000000 8 H 3.417525 2.505282 0.000000 9 H 3.851778 4.178528 2.288150 0.000000 10 H 3.386711 4.873476 4.172165 2.507723 0.000000 11 H 2.163372 4.326398 4.942176 4.317443 2.515206 12 H 1.098689 2.518878 4.316769 4.947674 4.327180 13 H 2.948749 2.594103 1.803290 2.900453 4.218275 14 H 3.418436 4.211814 2.912123 1.803381 2.583730 15 C 3.843421 2.975579 2.467076 3.366325 4.453919 16 C 2.660853 2.523736 2.875499 3.405983 3.643890 17 C 3.007372 3.664327 3.397498 2.869346 2.487992 18 C 4.231995 4.470585 3.355040 2.461168 2.953753 19 O 4.598814 4.131198 2.822295 2.827168 4.115527 20 H 2.767562 2.584836 3.722311 4.458041 4.390070 21 H 3.368174 4.420308 4.456438 3.724169 2.559844 22 O 5.215260 5.614297 4.201196 2.744986 3.128610 23 O 4.593980 3.145674 2.753351 4.212735 5.599848 11 12 13 14 15 11 H 0.000000 12 H 2.541449 0.000000 13 H 4.428256 3.717482 0.000000 14 H 3.698819 4.408043 2.270385 0.000000 15 C 5.177028 4.597106 4.007373 4.604327 0.000000 16 C 3.855260 3.362934 3.853091 4.245481 1.485416 17 C 3.340273 3.870426 4.248594 3.826061 2.351080 18 C 4.586066 5.192654 4.598944 3.991106 2.282342 19 O 5.499567 5.511568 4.449619 4.449840 1.408554 20 H 4.029178 3.118105 4.503673 5.105925 2.232248 21 H 3.111804 4.063233 5.124361 4.486862 3.308280 22 O 5.214271 6.211645 5.374021 4.336772 3.407362 23 O 6.196669 5.222045 4.353934 5.385698 1.221349 16 17 18 19 20 16 C 0.000000 17 C 1.451429 0.000000 18 C 2.349823 1.489135 0.000000 19 O 2.365044 2.367418 1.406926 0.000000 20 H 1.094550 2.239996 3.315401 3.306795 0.000000 21 H 2.235854 1.096057 2.230538 3.300492 2.624206 22 O 3.560901 2.501550 1.221215 2.229416 4.500815 23 O 2.499747 3.562481 3.406285 2.229329 2.933684 21 22 23 21 H 0.000000 22 O 2.930703 0.000000 23 O 4.494189 4.431818 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 -1.352204 1.343116 0.113426 2 6 0 -0.997547 0.754040 1.438439 3 6 0 -0.987544 -0.769300 1.428663 4 6 0 -1.313723 -1.346882 0.088909 5 6 0 -2.339535 -0.691088 -0.668527 6 6 0 -2.356026 0.675105 -0.657566 7 1 0 -1.235055 2.434325 0.017881 8 1 0 0.004732 1.141146 1.769183 9 1 0 0.014137 -1.146984 1.771120 10 1 0 -1.195106 -2.438931 -0.005754 11 1 0 -3.009955 -1.282021 -1.307345 12 1 0 -3.039057 1.259200 -1.289560 13 1 0 -1.747753 1.117945 2.193578 14 1 0 -1.745431 -1.152274 2.166185 15 6 0 1.435403 1.147520 -0.240695 16 6 0 0.273276 0.723921 -1.063184 17 6 0 0.274320 -0.727487 -1.055445 18 6 0 1.445564 -1.134779 -0.230932 19 8 0 2.101808 0.010415 0.256217 20 1 0 0.008037 1.309088 -1.949337 21 1 0 0.034755 -1.314982 -1.949200 22 8 0 1.922836 -2.206804 0.107210 23 8 0 1.902704 2.224951 0.094663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2321821 0.8692684 0.6666239 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.8216269650 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=899243. SCF Done: E(RAM1) = -0.571503573742E-01 A.U. after 10 cycles Convg = 0.6153D-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 -0.000489358 0.011139903 -0.033248151 2 6 0.000049069 -0.000020313 0.000028130 3 6 0.000062977 0.000032746 0.000054544 4 6 -0.000797056 -0.009970396 -0.033504012 5 6 -0.000004939 0.000085316 -0.000007830 6 6 -0.000007520 -0.000089749 0.000003953 7 1 0.000005171 -0.000018624 -0.000007454 8 1 -0.000020495 0.000010771 0.000017722 9 1 -0.000010325 -0.000006236 0.000013029 10 1 0.000003588 0.000010968 -0.000013917 11 1 0.000005965 -0.000004569 -0.000003133 12 1 0.000005009 0.000004241 -0.000000926 13 1 0.000003220 0.000020298 -0.000009235 14 1 -0.000006098 -0.000016481 -0.000005622 15 6 0.000033894 0.000008669 0.000043742 16 6 0.000445353 -0.011125622 0.033290189 17 6 0.000727840 0.009950997 0.033516541 18 6 0.000032470 0.000005394 0.000069462 19 8 -0.000030914 -0.000010188 -0.000116402 20 1 0.000017339 0.000015842 0.000002469 21 1 0.000022977 -0.000012242 -0.000004727 22 8 -0.000020793 0.000015316 -0.000058995 23 8 -0.000027374 -0.000026041 -0.000059379 ------------------------------------------------------------------- Cartesian Forces: Max 0.033516541 RMS 0.008433481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033218281 RMS 0.004088878 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 10 11 12 13 14 15 16 DE= -7.97D-07 DEPred=-5.61D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 4.96D-03 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 0 0 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.01055 0.01518 0.01721 0.01801 0.02141 Eigenvalues --- 0.02170 0.02223 0.02327 0.02419 0.02593 Eigenvalues --- 0.02731 0.02830 0.03530 0.03630 0.03703 Eigenvalues --- 0.04611 0.05172 0.05626 0.06043 0.07274 Eigenvalues --- 0.07863 0.09118 0.10728 0.12015 0.12593 Eigenvalues --- 0.13645 0.14541 0.15076 0.15736 0.15884 Eigenvalues --- 0.16405 0.18544 0.19959 0.20542 0.20712 Eigenvalues --- 0.21255 0.22540 0.24158 0.29488 0.30023 Eigenvalues --- 0.31021 0.31091 0.31629 0.33233 0.33509 Eigenvalues --- 0.33681 0.33786 0.34096 0.34775 0.35234 Eigenvalues --- 0.35952 0.39473 0.43044 0.44042 0.47227 Eigenvalues --- 0.51031 0.51647 0.54492 0.69143 0.97003 Eigenvalues --- 1.065751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.36987704D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61937 -0.51927 -0.06489 -0.03601 0.00080 Iteration 1 RMS(Cart)= 0.00074470 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000091 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82098 0.00039 0.00008 -0.00004 0.00004 2.82102 R2 2.70457 -0.00008 -0.00016 0.00005 -0.00011 2.70446 R3 2.08178 0.00002 -0.00002 0.00005 0.00003 2.08181 R4 3.96842 -0.03322 0.00000 0.00000 0.00000 3.96842 R5 2.87882 -0.00005 0.00004 0.00000 0.00004 2.87885 R6 2.12441 -0.00076 0.00002 -0.00007 -0.00005 2.12437 R7 2.12581 -0.00002 -0.00002 -0.00001 -0.00003 2.12578 R8 2.82508 0.00037 0.00012 -0.00007 0.00005 2.82513 R9 2.12398 -0.00074 0.00003 -0.00002 0.00002 2.12399 R10 2.12542 -0.00001 -0.00003 -0.00001 -0.00004 2.12538 R11 2.70968 -0.00008 -0.00016 0.00005 -0.00011 2.70957 R12 2.08350 0.00001 0.00001 0.00004 0.00004 2.08355 R13 3.87973 -0.03317 0.00000 0.00000 0.00000 3.87973 R14 2.58200 -0.00008 0.00004 0.00008 0.00012 2.58212 R15 2.07591 0.00000 0.00002 0.00001 0.00003 2.07593 R16 2.07622 0.00000 0.00002 0.00001 0.00003 2.07625 R17 4.66210 -0.00160 0.00133 0.00213 0.00347 4.66556 R18 4.65093 -0.00158 0.00130 0.00213 0.00343 4.65437 R19 2.80703 0.00045 0.00023 -0.00004 0.00019 2.80722 R20 2.66178 -0.00008 0.00000 -0.00004 -0.00004 2.66174 R21 2.30802 0.00004 0.00003 -0.00003 0.00000 2.30802 R22 2.74280 0.00033 -0.00028 0.00013 -0.00015 2.74266 R23 2.06840 0.00000 0.00004 0.00004 0.00007 2.06847 R24 2.81406 0.00043 0.00020 -0.00009 0.00010 2.81416 R25 2.07125 0.00001 0.00004 0.00003 0.00007 2.07132 R26 2.65870 -0.00007 0.00004 -0.00002 0.00002 2.65873 R27 2.30776 0.00003 0.00002 -0.00003 -0.00001 2.30775 A1 2.04947 0.00017 0.00001 0.00008 0.00009 2.04957 A2 2.02929 -0.00006 -0.00018 0.00009 -0.00009 2.02919 A3 2.08311 -0.00011 0.00008 0.00001 0.00009 2.08321 A4 1.97193 -0.00010 -0.00002 -0.00005 -0.00006 1.97186 A5 1.91460 -0.00121 -0.00021 0.00008 -0.00012 1.91448 A6 1.88571 0.00088 -0.00004 0.00007 0.00003 1.88574 A7 1.91810 0.00082 0.00003 -0.00013 -0.00010 1.91799 A8 1.90939 -0.00057 0.00016 -0.00007 0.00009 1.90948 A9 1.86052 0.00019 0.00008 0.00012 0.00019 1.86071 A10 1.97214 -0.00011 0.00002 -0.00010 -0.00008 1.97206 A11 1.91762 0.00081 0.00000 -0.00014 -0.00015 1.91747 A12 1.90907 -0.00056 0.00012 -0.00007 0.00005 1.90912 A13 1.91524 -0.00120 -0.00007 0.00011 0.00004 1.91528 A14 1.88502 0.00088 -0.00013 0.00012 -0.00001 1.88501 A15 1.86118 0.00019 0.00007 0.00010 0.00016 1.86134 A16 2.04068 0.00018 0.00000 0.00010 0.00010 2.04078 A17 2.02211 -0.00006 -0.00016 0.00008 -0.00008 2.02203 A18 2.07671 -0.00010 0.00008 0.00001 0.00009 2.07681 A19 2.05071 -0.00003 0.00004 -0.00011 -0.00007 2.05063 A20 2.09181 0.00002 0.00007 0.00006 0.00013 2.09195 A21 2.13551 0.00001 -0.00011 0.00002 -0.00009 2.13542 A22 2.05167 -0.00003 0.00005 -0.00011 -0.00006 2.05161 A23 2.09183 0.00002 0.00007 0.00007 0.00014 2.09197 A24 2.13467 0.00001 -0.00012 0.00002 -0.00010 2.13457 A25 1.85274 -0.00560 0.00016 -0.00008 0.00009 1.85283 A26 1.84296 -0.00559 0.00008 -0.00005 0.00003 1.84299 A27 1.56746 -0.00226 -0.00054 -0.00056 -0.00110 1.56636 A28 1.55567 0.00120 0.00060 0.00054 0.00114 1.55680 A29 1.57126 0.00075 0.00051 0.00046 0.00096 1.57222 A30 1.91268 0.00026 -0.00001 0.00002 0.00001 1.91269 A31 2.35033 -0.00025 -0.00023 0.00011 -0.00012 2.35020 A32 2.02003 -0.00002 0.00025 -0.00013 0.00013 2.02016 A33 1.85631 -0.00018 0.00001 -0.00002 -0.00001 1.85630 A34 2.07763 0.00012 -0.00060 0.00004 -0.00056 2.07707 A35 2.14017 -0.00017 0.00033 -0.00018 0.00015 2.14031 A36 1.85149 -0.00018 0.00006 -0.00003 0.00003 1.85152 A37 2.13116 -0.00017 0.00030 -0.00017 0.00013 2.13129 A38 2.06781 0.00012 -0.00054 0.00004 -0.00050 2.06730 A39 1.56510 -0.00227 -0.00047 -0.00060 -0.00107 1.56404 A40 1.56446 0.00120 0.00048 0.00055 0.00103 1.56548 A41 1.56851 0.00075 0.00047 0.00042 0.00090 1.56940 A42 1.91341 0.00026 -0.00004 0.00005 0.00001 1.91342 A43 2.34731 -0.00025 -0.00017 0.00010 -0.00007 2.34724 A44 2.02235 -0.00002 0.00022 -0.00014 0.00007 2.02242 A45 1.89049 -0.00018 0.00000 0.00000 0.00000 1.89049 D1 0.66022 -0.00004 -0.00004 0.00018 0.00014 0.66036 D2 2.80685 0.00006 -0.00016 0.00003 -0.00013 2.80672 D3 -1.45465 0.00013 -0.00020 0.00025 0.00005 -1.45460 D4 -2.99288 -0.00006 -0.00018 0.00053 0.00035 -2.99253 D5 -0.84625 0.00004 -0.00030 0.00038 0.00008 -0.84617 D6 1.17544 0.00011 -0.00034 0.00060 0.00026 1.17570 D7 -0.69706 0.00001 0.00010 -0.00012 -0.00002 -0.69709 D8 2.54950 0.00001 0.00007 0.00013 0.00021 2.54970 D9 2.97228 0.00002 0.00032 -0.00051 -0.00019 2.97210 D10 -0.06434 0.00001 0.00030 -0.00025 0.00004 -0.06430 D11 0.01597 0.00000 -0.00008 -0.00002 -0.00010 0.01587 D12 2.16129 -0.00103 -0.00017 -0.00005 -0.00022 2.16107 D13 -2.08446 -0.00066 -0.00002 -0.00006 -0.00008 -2.08454 D14 -2.12872 0.00103 0.00017 0.00000 0.00018 -2.12854 D15 0.01660 0.00000 0.00009 -0.00003 0.00006 0.01666 D16 2.05403 0.00037 0.00024 -0.00003 0.00021 2.05424 D17 2.11737 0.00066 -0.00003 -0.00001 -0.00005 2.11732 D18 -2.02050 -0.00037 -0.00012 -0.00004 -0.00016 -2.02066 D19 0.01694 0.00000 0.00003 -0.00005 -0.00002 0.01691 D20 -0.71954 0.00198 -0.00005 0.00026 0.00021 -0.71933 D21 1.45857 0.00158 -0.00019 0.00016 -0.00003 1.45854 D22 -2.75712 0.00145 0.00007 0.00007 0.00013 -2.75699 D23 -0.68520 0.00004 0.00014 -0.00017 -0.00003 -0.68522 D24 3.01099 0.00005 0.00026 -0.00051 -0.00025 3.01074 D25 -2.83183 -0.00005 0.00019 0.00000 0.00019 -2.83164 D26 0.86435 -0.00003 0.00030 -0.00034 -0.00004 0.86432 D27 1.42892 -0.00013 0.00022 -0.00024 -0.00002 1.42890 D28 -1.15808 -0.00011 0.00033 -0.00058 -0.00025 -1.15832 D29 -1.47428 -0.00156 -0.00006 -0.00011 -0.00017 -1.47445 D30 0.70420 -0.00196 -0.00009 -0.00026 -0.00035 0.70386 D31 2.74167 -0.00143 -0.00024 -0.00001 -0.00025 2.74143 D32 0.70975 -0.00001 -0.00005 0.00020 0.00015 0.70990 D33 -2.53819 -0.00001 0.00002 -0.00018 -0.00016 -2.53836 D34 -3.00434 -0.00001 -0.00025 0.00058 0.00033 -3.00402 D35 0.03090 -0.00001 -0.00018 0.00020 0.00002 0.03091 D36 -0.00469 0.00000 -0.00007 -0.00004 -0.00011 -0.00480 D37 3.02918 0.00001 -0.00003 -0.00030 -0.00033 3.02885 D38 -3.03708 0.00000 -0.00016 0.00035 0.00019 -3.03689 D39 -0.00320 0.00000 -0.00012 0.00009 -0.00003 -0.00324 D40 0.07668 0.00052 0.00012 -0.00019 -0.00007 0.07661 D41 -1.83610 0.00023 0.00013 -0.00021 -0.00008 -1.83619 D42 2.42701 0.00027 -0.00011 -0.00008 -0.00019 2.42682 D43 -0.08077 -0.00052 0.00013 0.00010 0.00023 -0.08054 D44 1.83269 -0.00024 0.00008 0.00015 0.00024 1.83293 D45 -2.42811 -0.00028 0.00030 0.00000 0.00030 -2.42782 D46 -1.56499 -0.00102 -0.00024 -0.00008 -0.00032 -1.56531 D47 2.21069 -0.00064 -0.00006 0.00020 0.00015 2.21084 D48 -0.01144 -0.00055 0.00021 0.00029 0.00049 -0.01095 D49 -2.51894 -0.00018 0.00039 0.00057 0.00096 -2.51799 D50 -3.13314 0.00016 -0.00042 -0.00016 -0.00058 -3.13372 D51 0.64254 0.00054 -0.00024 0.00012 -0.00012 0.64242 D52 1.58580 -0.00109 -0.00073 -0.00085 -0.00158 1.58422 D53 0.02393 0.00089 -0.00037 -0.00044 -0.00081 0.02312 D54 -3.13337 0.00032 0.00011 -0.00008 0.00003 -3.13333 D55 -0.00482 0.00002 0.00003 -0.00003 0.00000 -0.00481 D56 -2.44932 0.00026 0.00051 0.00015 0.00066 -2.44866 D57 2.47441 -0.00024 -0.00058 -0.00022 -0.00081 2.47360 D58 0.02991 -0.00001 -0.00011 -0.00005 -0.00015 0.02976 D59 1.58168 0.00099 0.00008 0.00014 0.00021 1.58189 D60 0.01964 0.00053 -0.00026 -0.00024 -0.00050 0.01914 D61 -3.13951 -0.00017 0.00028 0.00014 0.00042 -3.13909 D62 -2.22694 0.00063 0.00001 -0.00014 -0.00013 -2.22707 D63 2.49421 0.00017 -0.00033 -0.00051 -0.00084 2.49337 D64 -0.66495 -0.00053 0.00021 -0.00013 0.00008 -0.66487 D65 -1.58955 0.00110 0.00073 0.00086 0.00158 -1.58797 D66 -0.02706 -0.00088 0.00040 0.00042 0.00082 -0.02625 D67 3.12846 -0.00032 -0.00003 0.00012 0.00009 3.12855 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004138 0.001800 NO RMS Displacement 0.000745 0.001200 YES Predicted change in Energy=-4.782398D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084005 -1.274395 -0.169562 2 6 0 -1.182468 -0.683768 0.355528 3 6 0 -1.165769 0.839461 0.373307 4 6 0 0.106849 1.415713 -0.159034 5 6 0 1.322161 0.740634 0.191943 6 6 0 1.309930 -0.625681 0.183189 7 1 0 0.079172 -2.362200 -0.343573 8 1 0 -2.052678 -1.049666 -0.254883 9 1 0 -2.037590 1.237815 -0.213675 10 1 0 0.121845 2.510579 -0.288253 11 1 0 2.241471 1.319215 0.355947 12 1 0 2.219868 -1.221969 0.336816 13 1 0 -1.338898 -1.068059 1.401131 14 1 0 -1.296222 1.201899 1.429988 15 6 0 -1.304867 -1.014405 -2.607552 16 6 0 0.054470 -0.613236 -2.162548 17 6 0 0.061838 0.837698 -2.128539 18 6 0 -1.296410 1.267460 -2.562306 19 8 0 -2.090816 0.135090 -2.819459 20 1 0 0.916541 -1.200225 -2.494814 21 1 0 0.926097 1.423967 -2.461358 22 8 0 -1.842528 2.348425 -2.719221 23 8 0 -1.863733 -2.082654 -2.803026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492820 0.000000 3 C 2.514960 1.523424 0.000000 4 C 2.690226 2.516930 1.494996 0.000000 5 C 2.392500 2.885974 2.496489 1.433841 0.000000 6 C 1.431138 2.499024 2.883032 2.394120 1.366397 7 H 1.101646 2.213054 3.509192 3.782519 3.385170 8 H 2.150162 1.124166 2.179456 3.278848 3.846345 9 H 3.288512 2.178923 1.123969 2.152500 3.420474 10 H 3.787024 3.509920 2.210939 1.102567 2.191816 11 H 3.414327 3.966774 3.440894 2.197982 1.098537 12 H 2.195696 3.444692 3.964009 3.415858 2.163024 13 H 2.129391 1.124916 2.173713 3.270081 3.437258 14 H 3.255091 2.173279 1.124701 2.130568 2.932823 15 C 2.817863 2.983981 3.513073 3.727419 4.221209 16 C 2.100000 2.806367 3.166998 2.851920 2.997271 17 C 2.880802 3.167608 2.786801 2.053065 2.642437 18 C 3.753904 3.511984 2.969525 2.786903 3.836711 19 O 3.706541 3.402376 3.397882 3.680705 4.591692 20 H 2.470914 3.577291 4.089310 3.599250 3.339180 21 H 3.639039 4.101638 3.571117 2.443753 2.768360 22 O 4.830850 4.368518 3.506951 3.350310 4.590766 23 O 3.373737 3.521004 4.372071 4.807543 5.204874 6 7 8 9 10 6 C 0.000000 7 H 2.192657 0.000000 8 H 3.417427 2.505074 0.000000 9 H 3.851754 4.178237 2.287902 0.000000 10 H 3.386729 4.873280 4.171932 2.507719 0.000000 11 H 2.163385 4.326394 4.942108 4.317575 2.515384 12 H 1.098703 2.519055 4.316764 4.947679 4.327162 13 H 2.948792 2.594170 1.803386 2.900486 4.218346 14 H 3.418565 4.211891 2.912140 1.803481 2.583779 15 C 3.844022 2.976191 2.468910 3.367495 4.454230 16 C 2.660605 2.523521 2.875715 3.406055 3.643589 17 C 3.007208 3.664116 3.397633 2.869564 2.487727 18 C 4.232580 4.470954 3.356370 2.462986 2.954337 19 O 4.599972 4.132229 2.825270 2.830008 4.116530 20 H 2.767049 2.584417 3.722395 4.458086 4.389821 21 H 3.367790 4.420108 4.456512 3.724269 2.559283 22 O 5.216060 5.614857 4.202874 2.747593 3.129642 23 O 4.594822 3.146734 2.756048 4.214319 5.600393 11 12 13 14 15 11 H 0.000000 12 H 2.541348 0.000000 13 H 4.428378 3.717698 0.000000 14 H 3.699000 4.408294 2.270542 0.000000 15 C 5.177318 4.597406 4.009186 4.605844 0.000000 16 C 3.854887 3.362488 3.853330 4.245633 1.485517 17 C 3.339959 3.870051 4.248829 3.826236 2.351089 18 C 4.586445 5.192916 4.600575 3.992832 2.282330 19 O 5.500369 5.512321 4.452677 4.452781 1.408531 20 H 4.028630 3.117253 4.503650 5.105937 2.232015 21 H 3.111010 4.062585 5.124375 4.486712 3.308207 22 O 5.214881 6.212096 5.376180 4.339229 3.407371 23 O 6.197139 5.222565 4.356581 5.387835 1.221351 16 17 18 19 20 16 C 0.000000 17 C 1.451351 0.000000 18 C 2.349830 1.489190 0.000000 19 O 2.365117 2.367477 1.406937 0.000000 20 H 1.094588 2.240046 3.315295 3.306457 0.000000 21 H 2.235892 1.096095 2.230296 3.300183 2.624423 22 O 3.560888 2.501562 1.221209 2.229472 4.500638 23 O 2.499781 3.562473 3.406328 2.229401 2.933190 21 22 23 21 H 0.000000 22 O 2.930257 0.000000 23 O 4.494028 4.431922 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 -1.352792 1.343035 0.113244 2 6 0 -0.999406 0.754006 1.438640 3 6 0 -0.989307 -0.769353 1.428813 4 6 0 -1.314277 -1.346803 0.088679 5 6 0 -2.339405 -0.691104 -0.669655 6 6 0 -2.355866 0.675151 -0.658721 7 1 0 -1.235267 2.434226 0.017781 8 1 0 0.002629 1.141041 1.770117 9 1 0 0.012189 -1.146840 1.772056 10 1 0 -1.195265 -2.438832 -0.005994 11 1 0 -3.009144 -1.281941 -1.309299 12 1 0 -3.038167 1.259179 -1.291590 13 1 0 -1.750309 1.117930 2.193055 14 1 0 -1.747822 -1.152445 2.165596 15 6 0 1.435985 1.147515 -0.240098 16 6 0 0.273507 0.723882 -1.062256 17 6 0 0.274598 -0.727448 -1.054541 18 6 0 1.446168 -1.134771 -0.230406 19 8 0 2.102960 0.010428 0.256024 20 1 0 0.008678 1.309211 -1.948472 21 1 0 0.035346 -1.315076 -1.948338 22 8 0 1.923713 -2.206837 0.107199 23 8 0 1.903564 2.225021 0.094638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2321840 0.8687600 0.6663225 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.7824725742 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=899243. SCF Done: E(RAM1) = -0.571509315200E-01 A.U. after 10 cycles Convg = 0.8290D-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 -0.000545087 0.011086614 -0.033264127 2 6 0.000078675 -0.000000068 -0.000015480 3 6 0.000082001 0.000009617 0.000012197 4 6 -0.000873216 -0.009904387 -0.033517061 5 6 0.000031192 0.000014829 -0.000008623 6 6 0.000032187 -0.000019426 0.000018439 7 1 0.000013916 -0.000013352 0.000006631 8 1 -0.000030367 -0.000001437 0.000012097 9 1 0.000008578 0.000005794 0.000012066 10 1 0.000010997 0.000001029 0.000004919 11 1 -0.000009630 -0.000003374 0.000000810 12 1 -0.000010397 0.000002765 0.000004014 13 1 -0.000001549 0.000021668 -0.000011169 14 1 -0.000013098 -0.000013166 -0.000002300 15 6 0.000094041 0.000008508 0.000023980 16 6 0.000403340 -0.011199078 0.033255183 17 6 0.000724667 0.010010324 0.033499673 18 6 0.000062480 -0.000011074 0.000058829 19 8 -0.000040290 -0.000003243 -0.000051023 20 1 0.000021296 0.000037996 0.000017564 21 1 0.000026307 -0.000033521 0.000001978 22 8 -0.000030896 -0.000000750 -0.000032964 23 8 -0.000035145 0.000003730 -0.000025633 ------------------------------------------------------------------- Cartesian Forces: Max 0.033517061 RMS 0.008432565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033218896 RMS 0.004088413 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 10 11 12 13 14 15 16 17 DE= -5.74D-07 DEPred=-4.78D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.56D-03 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 1 0 0 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00929 0.01507 0.01635 0.01802 0.02098 Eigenvalues --- 0.02161 0.02305 0.02319 0.02448 0.02586 Eigenvalues --- 0.02729 0.02810 0.03530 0.03592 0.03688 Eigenvalues --- 0.04585 0.05211 0.05629 0.06053 0.07274 Eigenvalues --- 0.07844 0.09123 0.10722 0.12202 0.12516 Eigenvalues --- 0.13635 0.14541 0.15086 0.15750 0.15884 Eigenvalues --- 0.16470 0.18548 0.19144 0.20628 0.20769 Eigenvalues --- 0.21264 0.22151 0.24069 0.29665 0.30031 Eigenvalues --- 0.30590 0.31020 0.31771 0.33204 0.33439 Eigenvalues --- 0.33681 0.33835 0.34092 0.34572 0.34869 Eigenvalues --- 0.35707 0.39610 0.42931 0.44738 0.47681 Eigenvalues --- 0.50861 0.51601 0.53602 0.69128 0.97011 Eigenvalues --- 1.059951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-7.35888856D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63213 -0.69594 -0.22226 0.23823 0.04784 Iteration 1 RMS(Cart)= 0.00048716 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000091 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82102 0.00037 -0.00010 -0.00003 -0.00013 2.82089 R2 2.70446 -0.00004 -0.00001 0.00004 0.00004 2.70450 R3 2.08181 0.00001 0.00005 -0.00001 0.00004 2.08185 R4 3.96842 -0.03322 0.00000 0.00000 0.00000 3.96842 R5 2.87885 -0.00005 -0.00007 0.00014 0.00008 2.87893 R6 2.12437 -0.00077 -0.00009 0.00012 0.00002 2.12439 R7 2.12578 -0.00002 -0.00006 0.00004 -0.00003 2.12576 R8 2.82513 0.00034 -0.00014 -0.00008 -0.00022 2.82491 R9 2.12399 -0.00078 -0.00009 0.00008 -0.00001 2.12398 R10 2.12538 0.00000 -0.00007 0.00005 -0.00002 2.12536 R11 2.70957 -0.00004 0.00001 0.00003 0.00004 2.70961 R12 2.08355 0.00000 0.00006 -0.00004 0.00002 2.08357 R13 3.87973 -0.03316 0.00000 0.00000 0.00000 3.87973 R14 2.58212 -0.00011 0.00012 -0.00015 -0.00003 2.58209 R15 2.07593 -0.00001 0.00001 -0.00004 -0.00004 2.07590 R16 2.07625 -0.00001 0.00000 -0.00004 -0.00004 2.07621 R17 4.66556 -0.00163 0.00204 0.00029 0.00234 4.66790 R18 4.65437 -0.00161 0.00205 0.00029 0.00234 4.65671 R19 2.80722 0.00040 -0.00001 -0.00012 -0.00013 2.80709 R20 2.66174 -0.00008 -0.00001 0.00004 0.00003 2.66177 R21 2.30802 0.00002 -0.00002 0.00004 0.00002 2.30803 R22 2.74266 0.00036 0.00009 0.00014 0.00023 2.74289 R23 2.06847 -0.00001 0.00004 -0.00004 0.00000 2.06847 R24 2.81416 0.00042 -0.00003 -0.00008 -0.00011 2.81405 R25 2.07132 0.00000 0.00005 -0.00003 0.00001 2.07133 R26 2.65873 -0.00008 -0.00001 0.00007 0.00006 2.65878 R27 2.30775 0.00002 -0.00004 0.00006 0.00002 2.30777 A1 2.04957 0.00014 0.00001 -0.00002 -0.00001 2.04955 A2 2.02919 -0.00004 -0.00001 0.00007 0.00006 2.02925 A3 2.08321 -0.00010 -0.00003 -0.00014 -0.00016 2.08305 A4 1.97186 -0.00009 0.00003 -0.00002 0.00001 1.97187 A5 1.91448 -0.00120 0.00023 -0.00008 0.00015 1.91462 A6 1.88574 0.00088 -0.00005 0.00006 0.00000 1.88574 A7 1.91799 0.00082 -0.00006 0.00002 -0.00003 1.91796 A8 1.90948 -0.00058 -0.00019 0.00001 -0.00018 1.90930 A9 1.86071 0.00019 0.00004 0.00002 0.00006 1.86077 A10 1.97206 -0.00009 -0.00004 -0.00001 -0.00004 1.97202 A11 1.91747 0.00081 -0.00009 0.00008 -0.00001 1.91746 A12 1.90912 -0.00057 -0.00013 0.00003 -0.00009 1.90903 A13 1.91528 -0.00121 0.00014 -0.00018 -0.00003 1.91525 A14 1.88501 0.00087 0.00007 0.00006 0.00013 1.88514 A15 1.86134 0.00019 0.00003 0.00001 0.00005 1.86139 A16 2.04078 0.00014 0.00005 -0.00005 0.00000 2.04078 A17 2.02203 -0.00004 0.00001 0.00002 0.00003 2.02206 A18 2.07681 -0.00010 -0.00002 -0.00017 -0.00019 2.07662 A19 2.05063 -0.00001 -0.00005 0.00003 -0.00002 2.05062 A20 2.09195 0.00000 0.00007 -0.00006 0.00001 2.09196 A21 2.13542 0.00001 0.00000 0.00003 0.00003 2.13545 A22 2.05161 -0.00002 -0.00008 0.00003 -0.00005 2.05157 A23 2.09197 0.00001 0.00007 -0.00005 0.00003 2.09199 A24 2.13457 0.00001 0.00000 0.00004 0.00004 2.13461 A25 1.85283 -0.00562 -0.00023 0.00012 -0.00011 1.85272 A26 1.84299 -0.00560 -0.00023 0.00016 -0.00006 1.84292 A27 1.56636 -0.00224 -0.00054 -0.00025 -0.00079 1.56557 A28 1.55680 0.00117 0.00051 0.00009 0.00060 1.55741 A29 1.57222 0.00073 0.00034 0.00019 0.00053 1.57275 A30 1.91269 0.00026 0.00000 0.00002 0.00002 1.91271 A31 2.35020 -0.00024 0.00010 0.00007 0.00017 2.35037 A32 2.02016 -0.00003 -0.00009 -0.00009 -0.00018 2.01998 A33 1.85630 -0.00018 -0.00002 0.00001 0.00000 1.85630 A34 2.07707 0.00014 0.00002 0.00011 0.00013 2.07721 A35 2.14031 -0.00018 -0.00015 -0.00031 -0.00046 2.13985 A36 1.85152 -0.00019 0.00000 -0.00002 -0.00003 1.85149 A37 2.13129 -0.00018 -0.00011 -0.00031 -0.00042 2.13087 A38 2.06730 0.00015 0.00008 0.00009 0.00018 2.06748 A39 1.56404 -0.00224 -0.00043 -0.00027 -0.00070 1.56334 A40 1.56548 0.00118 0.00053 0.00013 0.00067 1.56615 A41 1.56940 0.00073 0.00037 0.00019 0.00056 1.56996 A42 1.91342 0.00026 0.00001 0.00001 0.00002 1.91344 A43 2.34724 -0.00024 0.00012 0.00004 0.00016 2.34740 A44 2.02242 -0.00003 -0.00012 -0.00006 -0.00018 2.02225 A45 1.89049 -0.00018 0.00003 -0.00002 0.00000 1.89049 D1 0.66036 -0.00004 0.00001 -0.00004 -0.00003 0.66033 D2 2.80672 0.00006 0.00013 -0.00009 0.00004 2.80676 D3 -1.45460 0.00013 0.00027 -0.00008 0.00019 -1.45441 D4 -2.99253 -0.00007 -0.00005 -0.00025 -0.00031 -2.99283 D5 -0.84617 0.00003 0.00006 -0.00030 -0.00024 -0.84640 D6 1.17570 0.00010 0.00021 -0.00029 -0.00009 1.17561 D7 -0.69709 0.00001 -0.00019 0.00005 -0.00013 -0.69722 D8 2.54970 0.00000 -0.00018 -0.00017 -0.00035 2.54935 D9 2.97210 0.00003 -0.00012 0.00021 0.00009 2.97219 D10 -0.06430 0.00001 -0.00011 -0.00001 -0.00013 -0.06443 D11 0.01587 0.00000 0.00014 0.00004 0.00018 0.01605 D12 2.16107 -0.00102 0.00024 -0.00013 0.00011 2.16118 D13 -2.08454 -0.00066 0.00016 -0.00005 0.00010 -2.08443 D14 -2.12854 0.00102 -0.00013 0.00014 0.00001 -2.12853 D15 0.01666 -0.00001 -0.00004 -0.00003 -0.00006 0.01660 D16 2.05424 0.00036 -0.00012 0.00005 -0.00006 2.05417 D17 2.11732 0.00066 -0.00004 0.00011 0.00006 2.11738 D18 -2.02066 -0.00037 0.00005 -0.00007 -0.00001 -2.02067 D19 0.01691 0.00000 -0.00003 0.00001 -0.00001 0.01690 D20 -0.71933 0.00197 0.00005 -0.00001 0.00004 -0.71929 D21 1.45854 0.00159 0.00020 -0.00008 0.00012 1.45866 D22 -2.75699 0.00145 -0.00003 -0.00005 -0.00008 -2.75707 D23 -0.68522 0.00004 -0.00014 -0.00006 -0.00020 -0.68542 D24 3.01074 0.00007 -0.00020 0.00033 0.00013 3.01087 D25 -2.83164 -0.00006 -0.00011 -0.00003 -0.00013 -2.83178 D26 0.86432 -0.00003 -0.00017 0.00036 0.00019 0.86451 D27 1.42890 -0.00013 -0.00026 0.00002 -0.00025 1.42866 D28 -1.15832 -0.00010 -0.00033 0.00041 0.00008 -1.15824 D29 -1.47445 -0.00156 -0.00014 0.00015 0.00002 -1.47443 D30 0.70386 -0.00194 -0.00014 0.00008 -0.00006 0.70380 D31 2.74143 -0.00143 0.00004 0.00006 0.00010 2.74153 D32 0.70990 -0.00002 -0.00008 0.00011 0.00003 0.70993 D33 -2.53836 0.00000 0.00016 0.00016 0.00033 -2.53803 D34 -3.00402 -0.00003 0.00000 -0.00023 -0.00023 -3.00425 D35 0.03091 -0.00001 0.00024 -0.00017 0.00006 0.03098 D36 -0.00480 0.00001 0.00024 -0.00009 0.00015 -0.00465 D37 3.02885 0.00002 0.00024 0.00013 0.00037 3.02921 D38 -3.03689 -0.00001 -0.00001 -0.00014 -0.00015 -3.03704 D39 -0.00324 0.00000 -0.00002 0.00008 0.00006 -0.00317 D40 0.07661 0.00053 -0.00009 0.00003 -0.00007 0.07654 D41 -1.83619 0.00024 -0.00010 0.00001 -0.00009 -1.83628 D42 2.42682 0.00029 0.00000 0.00010 0.00010 2.42692 D43 -0.08054 -0.00051 0.00012 -0.00015 -0.00003 -0.08057 D44 1.83293 -0.00024 0.00013 -0.00013 -0.00001 1.83292 D45 -2.42782 -0.00028 0.00000 -0.00019 -0.00019 -2.42801 D46 -1.56531 -0.00101 -0.00018 -0.00013 -0.00031 -1.56562 D47 2.21084 -0.00063 0.00006 0.00025 0.00031 2.21114 D48 -0.01095 -0.00056 0.00017 -0.00012 0.00005 -0.01090 D49 -2.51799 -0.00019 0.00041 0.00026 0.00067 -2.51732 D50 -3.13372 0.00018 -0.00014 -0.00014 -0.00028 -3.13400 D51 0.64242 0.00056 0.00010 0.00023 0.00034 0.64276 D52 1.58422 -0.00106 -0.00082 -0.00008 -0.00090 1.58332 D53 0.02312 0.00090 -0.00043 0.00016 -0.00028 0.02284 D54 -3.13333 0.00031 -0.00019 0.00018 -0.00001 -3.13335 D55 -0.00481 0.00002 0.00014 0.00004 0.00018 -0.00463 D56 -2.44866 0.00024 0.00015 0.00028 0.00042 -2.44824 D57 2.47360 -0.00022 -0.00003 -0.00016 -0.00019 2.47342 D58 0.02976 0.00000 -0.00003 0.00008 0.00006 0.02981 D59 1.58189 0.00098 0.00000 0.00011 0.00010 1.58199 D60 0.01914 0.00053 -0.00041 0.00006 -0.00036 0.01879 D61 -3.13909 -0.00019 0.00009 0.00010 0.00020 -3.13890 D62 -2.22707 0.00062 -0.00009 -0.00031 -0.00041 -2.22748 D63 2.49337 0.00017 -0.00051 -0.00036 -0.00087 2.49250 D64 -0.66487 -0.00055 0.00000 -0.00032 -0.00032 -0.66518 D65 -1.58797 0.00107 0.00080 0.00010 0.00090 -1.58707 D66 -0.02625 -0.00089 0.00053 -0.00013 0.00039 -0.02585 D67 3.12855 -0.00032 0.00012 -0.00017 -0.00005 3.12850 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002562 0.001800 NO RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-1.609663D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084014 -1.274402 -0.169374 2 6 0 -1.182310 -0.683821 0.355920 3 6 0 -1.165602 0.839447 0.373790 4 6 0 0.106760 1.415629 -0.158909 5 6 0 1.322204 0.740622 0.191838 6 6 0 1.310006 -0.625678 0.183211 7 1 0 0.079299 -2.362262 -0.343189 8 1 0 -2.052740 -1.049646 -0.254244 9 1 0 -2.037572 1.237828 -0.212939 10 1 0 0.121833 2.510523 -0.287975 11 1 0 2.241457 1.319259 0.355834 12 1 0 2.219899 -1.221958 0.336997 13 1 0 -1.338463 -1.067979 1.401598 14 1 0 -1.295784 1.201722 1.430551 15 6 0 -1.304969 -1.014377 -2.608225 16 6 0 0.054030 -0.613275 -2.162365 17 6 0 0.061459 0.837784 -2.128457 18 6 0 -1.296511 1.267529 -2.562905 19 8 0 -2.090715 0.135152 -2.820814 20 1 0 0.916428 -1.199906 -2.494412 21 1 0 0.926057 1.423604 -2.461211 22 8 0 -1.842644 2.348415 -2.720395 23 8 0 -1.863869 -2.082512 -2.804279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492749 0.000000 3 C 2.514941 1.523464 0.000000 4 C 2.690148 2.516831 1.494878 0.000000 5 C 2.392469 2.885922 2.496407 1.433862 0.000000 6 C 1.431158 2.498969 2.882975 2.394113 1.366381 7 H 1.101668 2.213046 3.509241 3.782482 3.385107 8 H 2.150218 1.124178 2.179476 3.278736 3.846335 9 H 3.288514 2.178946 1.123961 2.152369 3.420401 10 H 3.786972 3.509875 2.210863 1.102578 2.191725 11 H 3.414305 3.966675 3.440726 2.197994 1.098518 12 H 2.195715 3.444557 3.963882 3.415866 2.163018 13 H 2.129321 1.124901 2.173602 3.269887 3.437107 14 H 3.254965 2.173242 1.124693 2.130556 2.932726 15 C 2.818666 2.985041 3.514043 3.727875 4.221659 16 C 2.100000 2.806292 3.167015 2.851854 2.997261 17 C 2.880945 3.167708 2.786920 2.053065 2.642477 18 C 3.754498 3.512883 2.970617 2.787526 3.837174 19 O 3.707618 3.404051 3.399612 3.681611 4.592459 20 H 2.470680 3.577071 4.089057 3.598771 3.338598 21 H 3.638789 4.101546 3.571205 2.443748 2.768043 22 O 4.831617 4.369692 3.508468 3.351339 4.591552 23 O 3.374909 3.522459 4.373276 4.808154 5.205560 6 7 8 9 10 6 C 0.000000 7 H 2.192592 0.000000 8 H 3.417480 2.505286 0.000000 9 H 3.851735 4.178367 2.287897 0.000000 10 H 3.386669 4.873283 4.171895 2.507670 0.000000 11 H 2.163372 4.326333 4.942068 4.317432 2.515235 12 H 1.098684 2.518951 4.316793 4.947629 4.327111 13 H 2.948641 2.594127 1.803425 2.900384 4.218151 14 H 3.418390 4.211768 2.912075 1.803500 2.583782 15 C 3.844644 2.977142 2.470148 3.368461 4.454687 16 C 2.660706 2.523687 2.875730 3.406118 3.643631 17 C 3.007391 3.664396 3.397779 2.869699 2.487785 18 C 4.233121 4.471619 3.357245 2.464223 2.955002 19 O 4.600862 4.133360 2.827096 2.831913 4.117405 20 H 2.766642 2.584495 3.722483 4.458001 4.389422 21 H 3.367483 4.419932 4.456557 3.724558 2.559516 22 O 5.216834 5.615643 4.203910 2.749316 3.130832 23 O 4.595752 3.148193 2.757745 4.215432 5.600961 11 12 13 14 15 11 H 0.000000 12 H 2.541378 0.000000 13 H 4.428132 3.717395 0.000000 14 H 3.698771 4.407960 2.270287 0.000000 15 C 5.177705 4.598055 4.010321 4.606831 0.000000 16 C 3.854978 3.362781 3.853261 4.245617 1.485446 17 C 3.340047 3.870384 4.248883 3.826369 2.351127 18 C 4.586821 5.193469 4.601482 3.993998 2.282372 19 O 5.500993 5.513159 4.454456 4.454615 1.408549 20 H 4.028125 3.117114 4.503424 5.105588 2.232034 21 H 3.110773 4.062388 5.124190 4.486827 3.307996 22 O 5.215575 6.212847 5.377432 4.341004 3.407352 23 O 6.197746 5.223535 4.358294 5.389128 1.221359 16 17 18 19 20 16 C 0.000000 17 C 1.451475 0.000000 18 C 2.349855 1.489130 0.000000 19 O 2.365086 2.367467 1.406966 0.000000 20 H 1.094587 2.239883 3.315121 3.306332 0.000000 21 H 2.235759 1.096102 2.230361 3.300051 2.623738 22 O 3.560952 2.501600 1.221220 2.229385 4.500459 23 O 2.499808 3.562548 3.406307 2.229298 2.933438 21 22 23 21 H 0.000000 22 O 2.930555 0.000000 23 O 4.493799 4.431772 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 -1.353281 1.342994 0.113079 2 6 0 -1.000518 0.754018 1.438584 3 6 0 -0.990434 -0.769382 1.428806 4 6 0 -1.314549 -1.346763 0.088568 5 6 0 -2.339372 -0.691173 -0.670312 6 6 0 -2.356010 0.675063 -0.659333 7 1 0 -1.235999 2.434238 0.017676 8 1 0 0.001342 1.141016 1.770679 9 1 0 0.010862 -1.146861 1.772615 10 1 0 -1.195636 -2.438820 -0.006040 11 1 0 -3.008859 -1.282090 -1.310113 12 1 0 -3.038247 1.259055 -1.292271 13 1 0 -1.751879 1.117777 2.192599 14 1 0 -1.749382 -1.152344 2.165198 15 6 0 1.436362 1.147564 -0.239869 16 6 0 0.273660 0.723939 -1.061584 17 6 0 0.274852 -0.727515 -1.053979 18 6 0 1.446572 -1.134764 -0.230129 19 8 0 2.103660 0.010481 0.255878 20 1 0 0.008706 1.308891 -1.948010 21 1 0 0.035619 -1.314708 -1.948076 22 8 0 1.924524 -2.206722 0.107283 23 8 0 1.904288 2.224986 0.094683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2322683 0.8683861 0.6660987 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.7562814657 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=899243. SCF Done: E(RAM1) = -0.571512025693E-01 A.U. after 10 cycles Convg = 0.6427D-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 -0.000541735 0.011048176 -0.033316355 2 6 0.000024409 0.000039597 -0.000001577 3 6 0.000013602 -0.000044464 0.000004060 4 6 -0.000815696 -0.009838318 -0.033576201 5 6 0.000034997 -0.000007303 0.000007651 6 6 0.000031402 0.000003501 0.000018912 7 1 0.000005275 0.000000005 -0.000002069 8 1 -0.000009310 -0.000003708 0.000007022 9 1 0.000004035 0.000006305 0.000004762 10 1 0.000004642 0.000000443 -0.000003659 11 1 0.000001087 0.000003627 -0.000003623 12 1 -0.000000344 -0.000003889 -0.000002757 13 1 -0.000009828 0.000003741 -0.000002729 14 1 -0.000011899 -0.000002435 0.000000030 15 6 0.000027876 -0.000003919 0.000010315 16 6 0.000474210 -0.011133250 0.033289338 17 6 0.000762884 0.009926873 0.033568450 18 6 0.000005856 0.000003577 0.000012695 19 8 -0.000008382 0.000006558 -0.000009548 20 1 0.000013647 0.000012226 0.000004933 21 1 0.000009682 -0.000009942 0.000000980 22 8 -0.000005732 -0.000010124 -0.000004270 23 8 -0.000010676 0.000002724 -0.000006364 ------------------------------------------------------------------- Cartesian Forces: Max 0.033576201 RMS 0.008440314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033262277 RMS 0.004093364 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= -2.71D-07 DEPred=-1.61D-07 R= 1.68D+00 Trust test= 1.68D+00 RLast= 4.42D-03 DXMaxT set to 1.20D+00 ITU= 0 0 0 1 1 1 0 0 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00858 0.01530 0.01658 0.01803 0.02120 Eigenvalues --- 0.02159 0.02291 0.02344 0.02471 0.02593 Eigenvalues --- 0.02735 0.02773 0.03530 0.03612 0.03715 Eigenvalues --- 0.04559 0.05190 0.05635 0.06088 0.07273 Eigenvalues --- 0.07804 0.09146 0.09870 0.10744 0.12547 Eigenvalues --- 0.13642 0.14536 0.15131 0.15771 0.15885 Eigenvalues --- 0.16479 0.18528 0.18684 0.20602 0.20734 Eigenvalues --- 0.21267 0.22297 0.24166 0.29872 0.30024 Eigenvalues --- 0.31013 0.31190 0.31634 0.33126 0.33303 Eigenvalues --- 0.33675 0.33694 0.33910 0.34125 0.34819 Eigenvalues --- 0.35780 0.39836 0.42903 0.44793 0.45647 Eigenvalues --- 0.50562 0.51459 0.52070 0.69611 0.97011 Eigenvalues --- 1.066421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-7.36719721D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20314 -0.10102 -0.27649 0.16592 0.00844 Iteration 1 RMS(Cart)= 0.00011824 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000091 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82089 0.00040 -0.00003 -0.00001 -0.00004 2.82085 R2 2.70450 -0.00001 0.00004 0.00004 0.00008 2.70458 R3 2.08185 0.00000 0.00001 -0.00001 0.00000 2.08185 R4 3.96842 -0.03326 0.00000 0.00000 0.00000 3.96842 R5 2.87893 -0.00005 0.00000 -0.00009 -0.00009 2.87884 R6 2.12439 -0.00081 0.00001 0.00000 0.00001 2.12440 R7 2.12576 0.00000 0.00000 0.00000 0.00000 2.12575 R8 2.82491 0.00042 -0.00007 0.00005 -0.00001 2.82489 R9 2.12398 -0.00080 -0.00001 0.00000 -0.00001 2.12397 R10 2.12536 0.00000 0.00001 -0.00001 0.00000 2.12536 R11 2.70961 -0.00002 0.00004 0.00005 0.00009 2.70970 R12 2.08357 0.00000 0.00000 0.00001 0.00001 2.08358 R13 3.87973 -0.03320 0.00000 0.00000 0.00000 3.87973 R14 2.58209 -0.00011 -0.00001 0.00001 0.00000 2.58209 R15 2.07590 0.00000 -0.00001 0.00001 0.00000 2.07590 R16 2.07621 0.00000 -0.00001 0.00001 0.00000 2.07621 R17 4.66790 -0.00165 0.00042 0.00015 0.00057 4.66848 R18 4.65671 -0.00163 0.00042 0.00013 0.00056 4.65727 R19 2.80709 0.00044 -0.00006 0.00001 -0.00006 2.80703 R20 2.66177 -0.00009 0.00000 0.00004 0.00004 2.66181 R21 2.30803 0.00000 0.00000 0.00001 0.00001 2.30804 R22 2.74289 0.00031 0.00010 0.00008 0.00017 2.74306 R23 2.06847 0.00000 0.00000 0.00001 0.00001 2.06848 R24 2.81405 0.00046 -0.00006 0.00002 -0.00003 2.81401 R25 2.07133 0.00000 0.00000 0.00000 0.00001 2.07134 R26 2.65878 -0.00010 0.00000 0.00001 0.00002 2.65880 R27 2.30777 -0.00001 0.00000 0.00000 0.00000 2.30777 A1 2.04955 0.00014 0.00001 0.00000 0.00001 2.04956 A2 2.02925 -0.00004 0.00005 0.00000 0.00005 2.02930 A3 2.08305 -0.00009 -0.00004 -0.00004 -0.00008 2.08297 A4 1.97187 -0.00009 0.00000 0.00001 0.00001 1.97188 A5 1.91462 -0.00122 0.00005 -0.00003 0.00002 1.91465 A6 1.88574 0.00088 0.00002 0.00005 0.00007 1.88581 A7 1.91796 0.00083 -0.00003 0.00005 0.00001 1.91797 A8 1.90930 -0.00057 -0.00006 0.00002 -0.00005 1.90926 A9 1.86077 0.00019 0.00002 -0.00009 -0.00007 1.86070 A10 1.97202 -0.00008 -0.00002 0.00003 0.00000 1.97202 A11 1.91746 0.00081 -0.00002 0.00003 0.00001 1.91747 A12 1.90903 -0.00056 -0.00002 0.00000 -0.00003 1.90900 A13 1.91525 -0.00122 -0.00002 -0.00001 -0.00003 1.91522 A14 1.88514 0.00087 0.00007 0.00004 0.00011 1.88525 A15 1.86139 0.00019 0.00002 -0.00009 -0.00007 1.86132 A16 2.04078 0.00013 0.00002 0.00000 0.00002 2.04080 A17 2.02206 -0.00004 0.00004 0.00003 0.00007 2.02213 A18 2.07662 -0.00008 -0.00004 -0.00001 -0.00006 2.07656 A19 2.05062 -0.00001 -0.00002 -0.00001 -0.00003 2.05059 A20 2.09196 0.00000 -0.00001 -0.00001 -0.00002 2.09194 A21 2.13545 0.00001 0.00003 0.00002 0.00005 2.13550 A22 2.05157 -0.00001 -0.00003 -0.00001 -0.00004 2.05153 A23 2.09199 0.00000 0.00000 -0.00002 -0.00002 2.09197 A24 2.13461 0.00001 0.00003 0.00002 0.00005 2.13466 A25 1.85272 -0.00563 -0.00001 -0.00004 -0.00004 1.85267 A26 1.84292 -0.00562 0.00001 -0.00003 -0.00002 1.84291 A27 1.56557 -0.00220 -0.00015 0.00001 -0.00014 1.56543 A28 1.55741 0.00116 0.00008 -0.00002 0.00006 1.55747 A29 1.57275 0.00071 0.00009 0.00003 0.00012 1.57287 A30 1.91271 0.00026 0.00001 -0.00001 0.00000 1.91271 A31 2.35037 -0.00026 0.00007 0.00001 0.00008 2.35045 A32 2.01998 -0.00001 -0.00008 0.00000 -0.00008 2.01990 A33 1.85630 -0.00018 0.00000 0.00000 -0.00001 1.85629 A34 2.07721 0.00012 0.00010 0.00007 0.00017 2.07737 A35 2.13985 -0.00016 -0.00015 -0.00006 -0.00021 2.13965 A36 1.85149 -0.00019 -0.00002 0.00001 -0.00001 1.85148 A37 2.13087 -0.00016 -0.00013 -0.00005 -0.00018 2.13069 A38 2.06748 0.00012 0.00011 0.00002 0.00012 2.06760 A39 1.56334 -0.00221 -0.00013 -0.00003 -0.00016 1.56318 A40 1.56615 0.00117 0.00010 0.00008 0.00018 1.56633 A41 1.56996 0.00070 0.00010 -0.00001 0.00009 1.57005 A42 1.91344 0.00026 0.00002 -0.00002 0.00000 1.91343 A43 2.34740 -0.00026 0.00006 0.00001 0.00007 2.34748 A44 2.02225 -0.00001 -0.00008 0.00001 -0.00007 2.02218 A45 1.89049 -0.00017 0.00000 0.00003 0.00003 1.89052 D1 0.66033 -0.00004 0.00000 0.00002 0.00002 0.66036 D2 2.80676 0.00006 0.00000 0.00006 0.00006 2.80682 D3 -1.45441 0.00012 0.00007 -0.00004 0.00003 -1.45438 D4 -2.99283 -0.00007 0.00003 -0.00007 -0.00003 -2.99287 D5 -0.84640 0.00004 0.00003 -0.00003 0.00000 -0.84640 D6 1.17561 0.00010 0.00009 -0.00012 -0.00003 1.17558 D7 -0.69722 0.00002 -0.00005 -0.00005 -0.00011 -0.69733 D8 2.54935 0.00000 -0.00003 0.00001 -0.00002 2.54934 D9 2.97219 0.00002 -0.00011 0.00002 -0.00009 2.97210 D10 -0.06443 0.00001 -0.00009 0.00009 0.00000 -0.06442 D11 0.01605 0.00000 0.00006 -0.00001 0.00005 0.01610 D12 2.16118 -0.00103 0.00001 0.00002 0.00003 2.16120 D13 -2.08443 -0.00066 0.00001 -0.00008 -0.00007 -2.08450 D14 -2.12853 0.00103 0.00002 -0.00001 0.00001 -2.12852 D15 0.01660 0.00000 -0.00004 0.00002 -0.00002 0.01658 D16 2.05417 0.00037 -0.00003 -0.00008 -0.00011 2.05406 D17 2.11738 0.00066 0.00005 0.00007 0.00012 2.11750 D18 -2.02067 -0.00037 -0.00001 0.00010 0.00009 -2.02059 D19 0.01690 0.00000 0.00000 0.00000 -0.00001 0.01690 D20 -0.71929 0.00198 0.00004 0.00002 0.00006 -0.71923 D21 1.45866 0.00159 0.00005 0.00004 0.00009 1.45875 D22 -2.75707 0.00146 -0.00002 0.00003 0.00000 -2.75706 D23 -0.68542 0.00004 -0.00009 0.00004 -0.00005 -0.68547 D24 3.01087 0.00006 -0.00010 0.00001 -0.00008 3.01078 D25 -2.83178 -0.00006 -0.00003 -0.00001 -0.00004 -2.83182 D26 0.86451 -0.00004 -0.00004 -0.00003 -0.00008 0.86443 D27 1.42866 -0.00011 -0.00009 0.00008 -0.00001 1.42865 D28 -1.15824 -0.00010 -0.00010 0.00006 -0.00004 -1.15828 D29 -1.47443 -0.00156 0.00001 0.00003 0.00004 -1.47440 D30 0.70380 -0.00194 -0.00004 0.00007 0.00003 0.70383 D31 2.74153 -0.00144 0.00004 0.00007 0.00011 2.74164 D32 0.70993 -0.00002 0.00003 -0.00010 -0.00006 0.70987 D33 -2.53803 -0.00001 0.00002 -0.00006 -0.00005 -2.53807 D34 -3.00425 -0.00002 0.00007 -0.00006 0.00001 -3.00423 D35 0.03098 -0.00001 0.00005 -0.00002 0.00003 0.03101 D36 -0.00465 0.00000 0.00005 0.00008 0.00013 -0.00452 D37 3.02921 0.00001 0.00002 0.00001 0.00003 3.02925 D38 -3.03704 -0.00001 0.00007 0.00005 0.00011 -3.03693 D39 -0.00317 0.00000 0.00004 -0.00002 0.00002 -0.00315 D40 0.07654 0.00054 -0.00004 -0.00001 -0.00005 0.07649 D41 -1.83628 0.00025 -0.00005 0.00000 -0.00005 -1.83633 D42 2.42692 0.00027 0.00003 0.00000 0.00003 2.42694 D43 -0.08057 -0.00051 0.00000 -0.00008 -0.00008 -0.08064 D44 1.83292 -0.00025 0.00002 -0.00010 -0.00008 1.83284 D45 -2.42801 -0.00026 -0.00006 -0.00009 -0.00015 -2.42816 D46 -1.56562 -0.00099 -0.00006 0.00008 0.00003 -1.56560 D47 2.21114 -0.00063 0.00007 0.00010 0.00018 2.21132 D48 -0.01090 -0.00055 -0.00002 0.00006 0.00004 -0.01085 D49 -2.51732 -0.00019 0.00011 0.00008 0.00019 -2.51713 D50 -3.13400 0.00019 -0.00002 0.00002 -0.00001 -3.13401 D51 0.64276 0.00055 0.00011 0.00004 0.00014 0.64291 D52 1.58332 -0.00104 -0.00015 -0.00005 -0.00020 1.58312 D53 0.02284 0.00089 -0.00002 -0.00006 -0.00008 0.02277 D54 -3.13335 0.00030 -0.00001 -0.00002 -0.00004 -3.13338 D55 -0.00463 0.00001 0.00005 -0.00004 0.00001 -0.00463 D56 -2.44824 0.00025 0.00006 -0.00002 0.00004 -2.44820 D57 2.47342 -0.00024 0.00003 -0.00001 0.00002 2.47344 D58 0.02981 0.00000 0.00003 0.00002 0.00005 0.02987 D59 1.58199 0.00099 0.00000 0.00008 0.00008 1.58207 D60 0.01879 0.00054 -0.00006 0.00001 -0.00005 0.01873 D61 -3.13890 -0.00019 0.00002 0.00003 0.00005 -3.13885 D62 -2.22748 0.00063 -0.00012 0.00002 -0.00009 -2.22757 D63 2.49250 0.00018 -0.00018 -0.00005 -0.00023 2.49228 D64 -0.66518 -0.00055 -0.00010 -0.00003 -0.00013 -0.66531 D65 -1.58707 0.00104 0.00015 0.00004 0.00018 -1.58689 D66 -0.02585 -0.00089 0.00005 0.00003 0.00008 -0.02577 D67 3.12850 -0.00031 -0.00001 0.00001 0.00000 3.12850 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000526 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-2.852580D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4927 -DE/DX = 0.0004 ! ! R2 R(1,6) 1.4312 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1017 -DE/DX = 0.0 ! ! R4 R(1,16) 2.1 -DE/DX = -0.0333 ! ! R5 R(2,3) 1.5235 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.1242 -DE/DX = -0.0008 ! ! R7 R(2,13) 1.1249 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4949 -DE/DX = 0.0004 ! ! R9 R(3,9) 1.124 -DE/DX = -0.0008 ! ! R10 R(3,14) 1.1247 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4339 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1026 -DE/DX = 0.0 ! ! R13 R(4,17) 2.0531 -DE/DX = -0.0332 ! ! R14 R(5,6) 1.3664 -DE/DX = -0.0001 ! ! R15 R(5,11) 1.0985 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0987 -DE/DX = 0.0 ! ! R17 R(8,15) 2.4701 -DE/DX = -0.0016 ! ! R18 R(9,18) 2.4642 -DE/DX = -0.0016 ! ! R19 R(15,16) 1.4854 -DE/DX = 0.0004 ! ! R20 R(15,19) 1.4085 -DE/DX = -0.0001 ! ! R21 R(15,23) 1.2214 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4515 -DE/DX = 0.0003 ! ! R23 R(16,20) 1.0946 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4891 -DE/DX = 0.0005 ! ! R25 R(17,21) 1.0961 -DE/DX = 0.0 ! ! R26 R(18,19) 1.407 -DE/DX = -0.0001 ! ! R27 R(18,22) 1.2212 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.4307 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 116.2676 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.3499 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 112.9798 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 109.6998 -DE/DX = -0.0012 ! ! A6 A(1,2,13) 108.0449 -DE/DX = 0.0009 ! ! A7 A(3,2,8) 109.891 -DE/DX = 0.0008 ! ! A8 A(3,2,13) 109.395 -DE/DX = -0.0006 ! ! A9 A(8,2,13) 106.6143 -DE/DX = 0.0002 ! ! A10 A(2,3,4) 112.9883 -DE/DX = -0.0001 ! ! A11 A(2,3,9) 109.8626 -DE/DX = 0.0008 ! ! A12 A(2,3,14) 109.3793 -DE/DX = -0.0006 ! ! A13 A(4,3,9) 109.7359 -DE/DX = -0.0012 ! ! A14 A(4,3,14) 108.0106 -DE/DX = 0.0009 ! ! A15 A(9,3,14) 106.6498 -DE/DX = 0.0002 ! ! A16 A(3,4,5) 116.9283 -DE/DX = 0.0001 ! ! A17 A(3,4,10) 115.8553 -DE/DX = 0.0 ! ! A18 A(5,4,10) 118.9815 -DE/DX = -0.0001 ! ! A19 A(4,5,6) 117.4918 -DE/DX = 0.0 ! ! A20 A(4,5,11) 119.8605 -DE/DX = 0.0 ! ! A21 A(6,5,11) 122.3524 -DE/DX = 0.0 ! ! A22 A(1,6,5) 117.5461 -DE/DX = 0.0 ! ! A23 A(1,6,12) 119.8624 -DE/DX = 0.0 ! ! A24 A(5,6,12) 122.3041 -DE/DX = 0.0 ! ! A25 A(2,8,15) 106.1528 -DE/DX = -0.0056 ! ! A26 A(3,9,18) 105.5918 -DE/DX = -0.0056 ! ! A27 A(8,15,16) 89.7005 -DE/DX = -0.0022 ! ! A28 A(8,15,19) 89.2329 -DE/DX = 0.0012 ! ! A29 A(8,15,23) 90.1121 -DE/DX = 0.0007 ! ! A30 A(16,15,19) 109.5902 -DE/DX = 0.0003 ! ! A31 A(16,15,23) 134.6664 -DE/DX = -0.0003 ! ! A32 A(19,15,23) 115.7361 -DE/DX = 0.0 ! ! A33 A(15,16,17) 106.358 -DE/DX = -0.0002 ! ! A34 A(15,16,20) 119.0152 -DE/DX = 0.0001 ! ! A35 A(17,16,20) 122.6046 -DE/DX = -0.0002 ! ! A36 A(16,17,18) 106.0826 -DE/DX = -0.0002 ! ! A37 A(16,17,21) 122.0899 -DE/DX = -0.0002 ! ! A38 A(18,17,21) 118.4579 -DE/DX = 0.0001 ! ! A39 A(9,18,17) 89.5727 -DE/DX = -0.0022 ! ! A40 A(9,18,19) 89.7338 -DE/DX = 0.0012 ! ! A41 A(9,18,22) 89.9521 -DE/DX = 0.0007 ! ! A42 A(17,18,19) 109.6319 -DE/DX = 0.0003 ! ! A43 A(17,18,22) 134.4963 -DE/DX = -0.0003 ! ! A44 A(19,18,22) 115.8663 -DE/DX = 0.0 ! ! A45 A(15,19,18) 108.3172 -DE/DX = -0.0002 ! ! D1 D(6,1,2,3) 37.8343 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 160.8157 -DE/DX = 0.0001 ! ! D3 D(6,1,2,13) -83.3315 -DE/DX = 0.0001 ! ! D4 D(7,1,2,3) -171.4767 -DE/DX = -0.0001 ! ! D5 D(7,1,2,8) -48.4953 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 67.3575 -DE/DX = 0.0001 ! ! D7 D(2,1,6,5) -39.9477 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 146.0673 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 170.2937 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -3.6914 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.9194 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 123.8262 -DE/DX = -0.001 ! ! D13 D(1,2,3,14) -119.4293 -DE/DX = -0.0007 ! ! D14 D(8,2,3,4) -121.9558 -DE/DX = 0.001 ! ! D15 D(8,2,3,9) 0.951 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 117.6955 -DE/DX = 0.0004 ! ! D17 D(13,2,3,4) 121.3171 -DE/DX = 0.0007 ! ! D18 D(13,2,3,9) -115.7761 -DE/DX = -0.0004 ! ! D19 D(13,2,3,14) 0.9684 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -41.2124 -DE/DX = 0.002 ! ! D21 D(3,2,8,15) 83.5751 -DE/DX = 0.0016 ! ! D22 D(13,2,8,15) -157.9683 -DE/DX = 0.0015 ! ! D23 D(2,3,4,5) -39.2716 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 172.51 -DE/DX = 0.0001 ! ! D25 D(9,3,4,5) -162.2488 -DE/DX = -0.0001 ! ! D26 D(9,3,4,10) 49.5327 -DE/DX = 0.0 ! ! D27 D(14,3,4,5) 81.856 -DE/DX = -0.0001 ! ! D28 D(14,3,4,10) -66.3625 -DE/DX = -0.0001 ! ! D29 D(2,3,9,18) -84.4789 -DE/DX = -0.0016 ! ! D30 D(4,3,9,18) 40.3246 -DE/DX = -0.0019 ! ! D31 D(14,3,9,18) 157.0781 -DE/DX = -0.0014 ! ! D32 D(3,4,5,6) 40.676 -DE/DX = 0.0 ! ! D33 D(3,4,5,11) -145.4183 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -172.1308 -DE/DX = 0.0 ! ! D35 D(10,4,5,11) 1.7749 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -0.2667 -DE/DX = 0.0 ! ! D37 D(4,5,6,12) 173.5612 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) -174.0096 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) -0.1817 -DE/DX = 0.0 ! ! D40 D(2,8,15,16) 4.3856 -DE/DX = 0.0005 ! ! D41 D(2,8,15,19) -105.211 -DE/DX = 0.0003 ! ! D42 D(2,8,15,23) 139.052 -DE/DX = 0.0003 ! ! D43 D(3,9,18,17) -4.6161 -DE/DX = -0.0005 ! ! D44 D(3,9,18,19) 105.0186 -DE/DX = -0.0002 ! ! D45 D(3,9,18,22) -139.1145 -DE/DX = -0.0003 ! ! D46 D(8,15,16,17) -89.7034 -DE/DX = -0.001 ! ! D47 D(8,15,16,20) 126.6892 -DE/DX = -0.0006 ! ! D48 D(19,15,16,17) -0.6243 -DE/DX = -0.0005 ! ! D49 D(19,15,16,20) -144.2317 -DE/DX = -0.0002 ! ! D50 D(23,15,16,17) -179.5651 -DE/DX = 0.0002 ! ! D51 D(23,15,16,20) 36.8275 -DE/DX = 0.0005 ! ! D52 D(8,15,19,18) 90.7178 -DE/DX = -0.001 ! ! D53 D(16,15,19,18) 1.3088 -DE/DX = 0.0009 ! ! D54 D(23,15,19,18) -179.5275 -DE/DX = 0.0003 ! ! D55 D(15,16,17,18) -0.2655 -DE/DX = 0.0 ! ! D56 D(15,16,17,21) -140.2737 -DE/DX = 0.0002 ! ! D57 D(20,16,17,18) 141.7164 -DE/DX = -0.0002 ! ! D58 D(20,16,17,21) 1.7081 -DE/DX = 0.0 ! ! D59 D(16,17,18,9) 90.6413 -DE/DX = 0.001 ! ! D60 D(16,17,18,19) 1.0764 -DE/DX = 0.0005 ! ! D61 D(16,17,18,22) -179.8457 -DE/DX = -0.0002 ! ! D62 D(21,17,18,9) -127.6251 -DE/DX = 0.0006 ! ! D63 D(21,17,18,19) 142.8099 -DE/DX = 0.0002 ! ! D64 D(21,17,18,22) -38.1121 -DE/DX = -0.0005 ! ! D65 D(9,18,19,15) -90.9326 -DE/DX = 0.001 ! ! D66 D(17,18,19,15) -1.4812 -DE/DX = -0.0009 ! ! D67 D(22,18,19,15) 179.2497 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084014 -1.274402 -0.169374 2 6 0 -1.182310 -0.683821 0.355920 3 6 0 -1.165602 0.839447 0.373790 4 6 0 0.106760 1.415629 -0.158909 5 6 0 1.322204 0.740622 0.191838 6 6 0 1.310006 -0.625678 0.183211 7 1 0 0.079299 -2.362262 -0.343189 8 1 0 -2.052740 -1.049646 -0.254244 9 1 0 -2.037572 1.237828 -0.212939 10 1 0 0.121833 2.510523 -0.287975 11 1 0 2.241457 1.319259 0.355834 12 1 0 2.219899 -1.221958 0.336997 13 1 0 -1.338463 -1.067979 1.401598 14 1 0 -1.295784 1.201722 1.430551 15 6 0 -1.304969 -1.014377 -2.608225 16 6 0 0.054030 -0.613275 -2.162365 17 6 0 0.061459 0.837784 -2.128457 18 6 0 -1.296511 1.267529 -2.562905 19 8 0 -2.090715 0.135152 -2.820814 20 1 0 0.916428 -1.199906 -2.494412 21 1 0 0.926057 1.423604 -2.461211 22 8 0 -1.842644 2.348415 -2.720395 23 8 0 -1.863869 -2.082512 -2.804279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492749 0.000000 3 C 2.514941 1.523464 0.000000 4 C 2.690148 2.516831 1.494878 0.000000 5 C 2.392469 2.885922 2.496407 1.433862 0.000000 6 C 1.431158 2.498969 2.882975 2.394113 1.366381 7 H 1.101668 2.213046 3.509241 3.782482 3.385107 8 H 2.150218 1.124178 2.179476 3.278736 3.846335 9 H 3.288514 2.178946 1.123961 2.152369 3.420401 10 H 3.786972 3.509875 2.210863 1.102578 2.191725 11 H 3.414305 3.966675 3.440726 2.197994 1.098518 12 H 2.195715 3.444557 3.963882 3.415866 2.163018 13 H 2.129321 1.124901 2.173602 3.269887 3.437107 14 H 3.254965 2.173242 1.124693 2.130556 2.932726 15 C 2.818666 2.985041 3.514043 3.727875 4.221659 16 C 2.100000 2.806292 3.167015 2.851854 2.997261 17 C 2.880945 3.167708 2.786920 2.053065 2.642477 18 C 3.754498 3.512883 2.970617 2.787526 3.837174 19 O 3.707618 3.404051 3.399612 3.681611 4.592459 20 H 2.470680 3.577071 4.089057 3.598771 3.338598 21 H 3.638789 4.101546 3.571205 2.443748 2.768043 22 O 4.831617 4.369692 3.508468 3.351339 4.591552 23 O 3.374909 3.522459 4.373276 4.808154 5.205560 6 7 8 9 10 6 C 0.000000 7 H 2.192592 0.000000 8 H 3.417480 2.505286 0.000000 9 H 3.851735 4.178367 2.287897 0.000000 10 H 3.386669 4.873283 4.171895 2.507670 0.000000 11 H 2.163372 4.326333 4.942068 4.317432 2.515235 12 H 1.098684 2.518951 4.316793 4.947629 4.327111 13 H 2.948641 2.594127 1.803425 2.900384 4.218151 14 H 3.418390 4.211768 2.912075 1.803500 2.583782 15 C 3.844644 2.977142 2.470148 3.368461 4.454687 16 C 2.660706 2.523687 2.875730 3.406118 3.643631 17 C 3.007391 3.664396 3.397779 2.869699 2.487785 18 C 4.233121 4.471619 3.357245 2.464223 2.955002 19 O 4.600862 4.133360 2.827096 2.831913 4.117405 20 H 2.766642 2.584495 3.722483 4.458001 4.389422 21 H 3.367483 4.419932 4.456557 3.724558 2.559516 22 O 5.216834 5.615643 4.203910 2.749316 3.130832 23 O 4.595752 3.148193 2.757745 4.215432 5.600961 11 12 13 14 15 11 H 0.000000 12 H 2.541378 0.000000 13 H 4.428132 3.717395 0.000000 14 H 3.698771 4.407960 2.270287 0.000000 15 C 5.177705 4.598055 4.010321 4.606831 0.000000 16 C 3.854978 3.362781 3.853261 4.245617 1.485446 17 C 3.340047 3.870384 4.248883 3.826369 2.351127 18 C 4.586821 5.193469 4.601482 3.993998 2.282372 19 O 5.500993 5.513159 4.454456 4.454615 1.408549 20 H 4.028125 3.117114 4.503424 5.105588 2.232034 21 H 3.110773 4.062388 5.124190 4.486827 3.307996 22 O 5.215575 6.212847 5.377432 4.341004 3.407352 23 O 6.197746 5.223535 4.358294 5.389128 1.221359 16 17 18 19 20 16 C 0.000000 17 C 1.451475 0.000000 18 C 2.349855 1.489130 0.000000 19 O 2.365086 2.367467 1.406966 0.000000 20 H 1.094587 2.239883 3.315121 3.306332 0.000000 21 H 2.235759 1.096102 2.230361 3.300051 2.623738 22 O 3.560952 2.501600 1.221220 2.229385 4.500459 23 O 2.499808 3.562548 3.406307 2.229298 2.933438 21 22 23 21 H 0.000000 22 O 2.930555 0.000000 23 O 4.493799 4.431772 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 -1.353281 1.342994 0.113079 2 6 0 -1.000518 0.754018 1.438584 3 6 0 -0.990434 -0.769382 1.428806 4 6 0 -1.314549 -1.346763 0.088568 5 6 0 -2.339372 -0.691173 -0.670312 6 6 0 -2.356010 0.675063 -0.659333 7 1 0 -1.235999 2.434238 0.017676 8 1 0 0.001342 1.141016 1.770679 9 1 0 0.010862 -1.146861 1.772615 10 1 0 -1.195636 -2.438820 -0.006040 11 1 0 -3.008859 -1.282090 -1.310113 12 1 0 -3.038247 1.259055 -1.292271 13 1 0 -1.751879 1.117777 2.192599 14 1 0 -1.749382 -1.152344 2.165198 15 6 0 1.436362 1.147564 -0.239869 16 6 0 0.273660 0.723939 -1.061584 17 6 0 0.274852 -0.727515 -1.053979 18 6 0 1.446572 -1.134764 -0.230129 19 8 0 2.103660 0.010481 0.255878 20 1 0 0.008706 1.308891 -1.948010 21 1 0 0.035619 -1.314708 -1.948076 22 8 0 1.924524 -2.206722 0.107283 23 8 0 1.904288 2.224986 0.094683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2322683 0.8683861 0.6660987 ********************************************************************** 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 -- -1.55075 -1.45592 -1.44118 -1.36471 -1.22075 Alpha occ. eigenvalues -- -1.19352 -1.17386 -0.97124 -0.88389 -0.87735 Alpha occ. eigenvalues -- -0.83172 -0.80137 -0.67608 -0.66266 -0.65426 Alpha occ. eigenvalues -- -0.65283 -0.62923 -0.58827 -0.58298 -0.56506 Alpha occ. eigenvalues -- -0.55465 -0.54272 -0.53832 -0.52684 -0.52556 Alpha occ. eigenvalues -- -0.48271 -0.47288 -0.45367 -0.45305 -0.44618 Alpha occ. eigenvalues -- -0.42904 -0.42283 -0.36910 -0.35443 Alpha virt. eigenvalues -- -0.03100 -0.01280 0.02961 0.05655 0.06568 Alpha virt. eigenvalues -- 0.07012 0.09898 0.11083 0.11514 0.11801 Alpha virt. eigenvalues -- 0.12057 0.12452 0.12800 0.13371 0.14329 Alpha virt. eigenvalues -- 0.14509 0.14816 0.15227 0.15474 0.15551 Alpha virt. eigenvalues -- 0.15852 0.16122 0.16970 0.17841 0.18846 Alpha virt. eigenvalues -- 0.19781 0.22915 0.23309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.040409 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.157575 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.157025 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047979 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148498 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153552 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863870 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890411 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890954 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865292 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857669 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857495 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897610 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.898592 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.680891 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.222979 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.204628 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.682647 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264341 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.839188 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.841158 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.268177 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.269060 Mulliken atomic charges: 1 1 C -0.040409 2 C -0.157575 3 C -0.157025 4 C -0.047979 5 C -0.148498 6 C -0.153552 7 H 0.136130 8 H 0.109589 9 H 0.109046 10 H 0.134708 11 H 0.142331 12 H 0.142505 13 H 0.102390 14 H 0.101408 15 C 0.319109 16 C -0.222979 17 C -0.204628 18 C 0.317353 19 O -0.264341 20 H 0.160812 21 H 0.158842 22 O -0.268177 23 O -0.269060 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095722 2 C 0.054404 3 C 0.053430 4 C 0.086728 5 C -0.006167 6 C -0.011047 15 C 0.319109 16 C -0.062167 17 C -0.045787 18 C 0.317353 19 O -0.264341 22 O -0.268177 23 O -0.269060 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7386 Y= -0.0282 Z= -1.6442 Tot= 5.9696 N-N= 4.697562814657D+02 E-N=-8.418113164681D+02 KE=-4.711633356525D+01 1|1|UNPC-CHWS-LAP65|FOpt|RAM1|ZDO|C10H10O3|SL2010|01-Dec-2012|0||# opt =modredundant am1 geom=connectivity||Title Card Required||0,1|C,0.0840 144642,-1.2744022067,-0.169374384|C,-1.1823100194,-0.6838206396,0.3559 203711|C,-1.1656018488,0.83944733,0.3737897235|C,0.1067604115,1.415628 8429,-0.158909175|C,1.3222035403,0.7406217794,0.1918375267|C,1.3100057 397,-0.6256778614,0.1832109815|H,0.0792985706,-2.3622616691,-0.3431886 977|H,-2.0527395624,-1.049646478,-0.254244304|H,-2.0375715108,1.237827 723,-0.2129387278|H,0.1218328926,2.5105229984,-0.2879754334|H,2.241457 1079,1.3192587766,0.355833827|H,2.2198989629,-1.2219582981,0.336997052 5|H,-1.3384627727,-1.0679790682,1.4015979439|H,-1.2957840838,1.2017222 127,1.430551047|C,-1.3049686262,-1.0143768867,-2.6082247507|C,0.054029 5631,-0.6132753769,-2.1623651159|C,0.06145852,0.8377841266,-2.12845738 35|C,-1.2965111076,1.2675289528,-2.562904892|O,-2.0907152431,0.1351524 409,-2.8208144505|H,0.9164277455,-1.1999059987,-2.494411801|H,0.926056 8035,1.4236041098,-2.4612106702|O,-1.8426435829,2.3484153028,-2.720394 7808|O,-1.8638685641,-2.0825119025,-2.8042786366||Version=EM64W-G09Rev C.01|State=1-A|HF=-0.0571512|RMSD=6.427e-009|RMSF=8.440e-003|Dipole=1. 8718947,-0.0368754,1.4179787|PG=C01 [X(C10H10O3)]||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 01 13:48:35 2012.