Entering Link 1 = C:\G09W\l1.exe PID= 4860. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 13-Dec-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\sp4109\Desktop\Computational Labs\Module 3\Diels Alder \trol\exoTS_AM1_OPTmini_sp4109.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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60733 0.47403 0.64778 C 1.93991 -0.17386 0.64816 C 1.9399 -1.6955 0.6476 C 0.60731 -2.34337 0.64795 C -0.54682 -1.65853 0.648 C -0.54681 -0.2108 0.64776 H 0.62022 1.57506 0.6476 H 2.50684 0.1931 -0.25226 H 2.50597 -2.06184 -0.25362 H 0.62019 -3.4444 0.64808 H -1.52267 -2.1661 0.64822 H -1.52266 0.29678 0.64755 H 2.50679 -2.06246 1.54805 H 2.50595 0.19246 1.5494 C 2.52554 0.34689 2.7967 C 1.1234 -0.17441 2.72882 C 1.17658 -1.5208 2.78676 C 2.61518 -1.92233 2.89434 H 0.2671 0.49589 2.6473 H 0.376 -2.26095 2.76594 O 3.02805 1.45469 2.78374 O 3.2034 -2.98416 2.97468 O 3.40124 -0.75269 2.89687 The following ModRedundant input section has been read: B 4 17 2.2000 F B 1 16 2.2000 F Iteration 1 RMS(Cart)= 0.01998498 RMS(Int)= 0.01801394 Iteration 2 RMS(Cart)= 0.00998650 RMS(Int)= 0.01665101 Iteration 3 RMS(Cart)= 0.00029100 RMS(Int)= 0.01665015 Iteration 4 RMS(Cart)= 0.00002645 RMS(Int)= 0.01665014 Iteration 5 RMS(Cart)= 0.00000230 RMS(Int)= 0.01665014 Iteration 6 RMS(Cart)= 0.00000025 RMS(Int)= 0.01665014 Iteration 1 RMS(Cart)= 0.01182525 RMS(Int)= 0.00665409 Iteration 2 RMS(Cart)= 0.00483590 RMS(Int)= 0.00739282 Iteration 3 RMS(Cart)= 0.00198955 RMS(Int)= 0.00806600 Iteration 4 RMS(Cart)= 0.00083150 RMS(Int)= 0.00839067 Iteration 5 RMS(Cart)= 0.00035393 RMS(Int)= 0.00853337 Iteration 6 RMS(Cart)= 0.00015324 RMS(Int)= 0.00859486 Iteration 7 RMS(Cart)= 0.00006729 RMS(Int)= 0.00862133 Iteration 8 RMS(Cart)= 0.00002987 RMS(Int)= 0.00863278 Iteration 9 RMS(Cart)= 0.00001336 RMS(Int)= 0.00863776 Iteration 10 RMS(Cart)= 0.00000601 RMS(Int)= 0.00863994 Iteration 11 RMS(Cart)= 0.00000271 RMS(Int)= 0.00864091 Iteration 12 RMS(Cart)= 0.00000123 RMS(Int)= 0.00864133 Iteration 13 RMS(Cart)= 0.00000056 RMS(Int)= 0.00864152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4756 estimate D2E/DX2 ! ! R2 R(1,6) 1.3348 estimate D2E/DX2 ! ! R3 R(1,7) 1.1011 estimate D2E/DX2 ! ! R4 R(1,16) 2.2 Frozen ! ! R5 R(1,19) 2.0139 estimate D2E/DX2 ! ! R6 R(2,3) 1.5132 estimate D2E/DX2 ! ! R7 R(2,8) 1.1256 estimate D2E/DX2 ! ! R8 R(2,14) 1.1066 estimate D2E/DX2 ! ! R9 R(3,4) 1.4428 estimate D2E/DX2 ! ! R10 R(3,9) 1.1255 estimate D2E/DX2 ! ! R11 R(3,13) 1.1059 estimate D2E/DX2 ! ! R12 R(4,5) 1.3427 estimate D2E/DX2 ! ! R13 R(4,10) 1.1011 estimate D2E/DX2 ! ! R14 R(4,17) 2.2 Frozen ! ! R15 R(4,20) 2.0663 estimate D2E/DX2 ! ! R16 R(5,6) 1.4413 estimate D2E/DX2 ! ! R17 R(5,11) 1.1 estimate D2E/DX2 ! ! R18 R(6,12) 1.1 estimate D2E/DX2 ! ! R19 R(13,18) 1.3323 estimate D2E/DX2 ! ! R20 R(14,15) 1.25 estimate D2E/DX2 ! ! R21 R(15,16) 1.5187 estimate D2E/DX2 ! ! R22 R(15,21) 1.2165 estimate D2E/DX2 ! ! R23 R(15,23) 1.407 estimate D2E/DX2 ! ! R24 R(16,17) 1.3634 estimate D2E/DX2 ! ! R25 R(16,19) 1.0918 estimate D2E/DX2 ! ! R26 R(17,18) 1.5145 estimate D2E/DX2 ! ! R27 R(17,20) 1.0973 estimate D2E/DX2 ! ! R28 R(18,22) 1.2165 estimate D2E/DX2 ! ! R29 R(18,23) 1.4103 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.0343 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.4357 estimate D2E/DX2 ! ! A3 A(6,1,7) 121.5285 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.091 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.7857 estimate D2E/DX2 ! ! A6 A(1,2,14) 107.2518 estimate D2E/DX2 ! ! A7 A(3,2,8) 108.8323 estimate D2E/DX2 ! ! A8 A(3,2,14) 108.1428 estimate D2E/DX2 ! ! A9 A(8,2,14) 107.3481 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.6895 estimate D2E/DX2 ! ! A11 A(2,3,9) 108.7753 estimate D2E/DX2 ! ! A12 A(2,3,13) 111.4993 estimate D2E/DX2 ! ! A13 A(4,3,9) 109.5507 estimate D2E/DX2 ! ! A14 A(4,3,13) 106.0733 estimate D2E/DX2 ! ! A15 A(9,3,13) 105.8739 estimate D2E/DX2 ! ! A16 A(3,4,5) 124.7977 estimate D2E/DX2 ! ! A17 A(3,4,10) 114.5544 estimate D2E/DX2 ! ! A18 A(5,4,10) 120.6463 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.6463 estimate D2E/DX2 ! ! A20 A(4,5,11) 121.853 estimate D2E/DX2 ! ! A21 A(6,5,11) 117.5001 estimate D2E/DX2 ! ! A22 A(1,6,5) 119.7371 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.3093 estimate D2E/DX2 ! ! A24 A(5,6,12) 117.9526 estimate D2E/DX2 ! ! A25 A(3,13,18) 141.4238 estimate D2E/DX2 ! ! A26 A(2,14,15) 145.1049 estimate D2E/DX2 ! ! A27 A(14,15,16) 85.7841 estimate D2E/DX2 ! ! A28 A(14,15,21) 95.376 estimate D2E/DX2 ! ! A29 A(14,15,23) 88.9655 estimate D2E/DX2 ! ! A30 A(16,15,21) 134.9626 estimate D2E/DX2 ! ! A31 A(16,15,23) 107.8964 estimate D2E/DX2 ! ! A32 A(21,15,23) 117.1352 estimate D2E/DX2 ! ! A33 A(15,16,17) 108.7642 estimate D2E/DX2 ! ! A34 A(15,16,19) 121.4239 estimate D2E/DX2 ! ! A35 A(17,16,19) 129.8015 estimate D2E/DX2 ! ! A36 A(16,17,18) 106.1626 estimate D2E/DX2 ! ! A37 A(16,17,20) 131.0751 estimate D2E/DX2 ! ! A38 A(18,17,20) 122.6893 estimate D2E/DX2 ! ! A39 A(13,18,17) 83.5214 estimate D2E/DX2 ! ! A40 A(13,18,22) 91.3935 estimate D2E/DX2 ! ! A41 A(13,18,23) 96.8415 estimate D2E/DX2 ! ! A42 A(17,18,22) 133.6103 estimate D2E/DX2 ! ! A43 A(17,18,23) 109.5616 estimate D2E/DX2 ! ! A44 A(22,18,23) 116.8247 estimate D2E/DX2 ! ! A45 A(15,23,18) 107.6139 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.3787 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 123.3946 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -121.2954 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 179.9279 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -57.0562 estimate D2E/DX2 ! ! D6 D(7,1,2,14) 58.2538 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.1941 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 179.8234 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.3283 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.301 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.682 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 122.3627 estimate D2E/DX2 ! ! D13 D(1,2,3,13) -121.2523 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -123.1594 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -0.1147 estimate D2E/DX2 ! ! D16 D(8,2,3,13) 116.2703 estimate D2E/DX2 ! ! D17 D(14,2,3,4) 120.5272 estimate D2E/DX2 ! ! D18 D(14,2,3,9) -116.4281 estimate D2E/DX2 ! ! D19 D(14,2,3,13) -0.0431 estimate D2E/DX2 ! ! D20 D(1,2,14,15) 54.621 estimate D2E/DX2 ! ! D21 D(3,2,14,15) -72.5046 estimate D2E/DX2 ! ! D22 D(8,2,14,15) 170.2219 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 0.4813 estimate D2E/DX2 ! ! D24 D(2,3,4,10) -179.9762 estimate D2E/DX2 ! ! D25 D(9,3,4,5) -122.1458 estimate D2E/DX2 ! ! D26 D(9,3,4,10) 57.3967 estimate D2E/DX2 ! ! D27 D(13,3,4,5) 124.0017 estimate D2E/DX2 ! ! D28 D(13,3,4,10) -56.4558 estimate D2E/DX2 ! ! D29 D(2,3,13,18) 50.798 estimate D2E/DX2 ! ! D30 D(4,3,13,18) -74.7013 estimate D2E/DX2 ! ! D31 D(9,3,13,18) 168.9396 estimate D2E/DX2 ! ! D32 D(3,4,5,6) 0.0804 estimate D2E/DX2 ! ! D33 D(3,4,5,11) 179.7835 estimate D2E/DX2 ! ! D34 D(10,4,5,6) -179.4359 estimate D2E/DX2 ! ! D35 D(10,4,5,11) 0.2673 estimate D2E/DX2 ! ! D36 D(4,5,6,1) -0.4459 estimate D2E/DX2 ! ! D37 D(4,5,6,12) 179.9088 estimate D2E/DX2 ! ! D38 D(11,5,6,1) 179.8383 estimate D2E/DX2 ! ! D39 D(11,5,6,12) 0.193 estimate D2E/DX2 ! ! D40 D(3,13,18,17) 28.6892 estimate D2E/DX2 ! ! D41 D(3,13,18,22) 162.4481 estimate D2E/DX2 ! ! D42 D(3,13,18,23) -80.3227 estimate D2E/DX2 ! ! D43 D(2,14,15,16) -4.1213 estimate D2E/DX2 ! ! D44 D(2,14,15,21) -138.9312 estimate D2E/DX2 ! ! D45 D(2,14,15,23) 103.9085 estimate D2E/DX2 ! ! D46 D(14,15,16,17) 87.2011 estimate D2E/DX2 ! ! D47 D(14,15,16,19) -93.8587 estimate D2E/DX2 ! ! D48 D(21,15,16,17) -179.4077 estimate D2E/DX2 ! ! D49 D(21,15,16,19) -0.4674 estimate D2E/DX2 ! ! D50 D(23,15,16,17) -0.3444 estimate D2E/DX2 ! ! D51 D(23,15,16,19) 178.5959 estimate D2E/DX2 ! ! D52 D(14,15,23,18) -85.0593 estimate D2E/DX2 ! ! D53 D(16,15,23,18) 0.1741 estimate D2E/DX2 ! ! D54 D(21,15,23,18) 179.4294 estimate D2E/DX2 ! ! D55 D(15,16,17,18) 0.35 estimate D2E/DX2 ! ! D56 D(15,16,17,20) 177.2317 estimate D2E/DX2 ! ! D57 D(19,16,17,18) -178.4729 estimate D2E/DX2 ! ! D58 D(19,16,17,20) -1.5912 estimate D2E/DX2 ! ! D59 D(16,17,18,13) -95.2373 estimate D2E/DX2 ! ! D60 D(16,17,18,22) 179.028 estimate D2E/DX2 ! ! D61 D(16,17,18,23) -0.253 estimate D2E/DX2 ! ! D62 D(20,17,18,13) 87.5555 estimate D2E/DX2 ! ! D63 D(20,17,18,22) 1.8208 estimate D2E/DX2 ! ! D64 D(20,17,18,23) -177.4602 estimate D2E/DX2 ! ! D65 D(13,18,23,15) 85.564 estimate D2E/DX2 ! ! D66 D(17,18,23,15) 0.0359 estimate D2E/DX2 ! ! D67 D(22,18,23,15) -179.3808 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 0.634148 0.493014 0.643142 2 6 0 1.953254 -0.168223 0.633960 3 6 0 1.965898 -1.681125 0.659190 4 6 0 0.660530 -2.294044 0.705181 5 6 0 -0.501705 -1.621749 0.716271 6 6 0 -0.517427 -0.180970 0.679585 7 1 0 0.656773 1.593757 0.625547 8 1 0 2.508337 0.184574 -0.279430 9 1 0 2.525410 -2.053831 -0.243518 10 1 0 0.672336 -3.394937 0.723885 11 1 0 -1.471637 -2.139636 0.748444 12 1 0 -1.494383 0.324405 0.688897 13 1 0 2.516561 -2.067253 1.537077 14 1 0 2.508998 0.195806 1.518891 15 6 0 2.483386 0.331291 2.761276 16 6 0 1.069306 -0.216695 2.679548 17 6 0 1.122690 -1.578007 2.733407 18 6 0 2.588324 -1.937724 2.861113 19 1 0 0.204914 0.446630 2.610199 20 1 0 0.324578 -2.331000 2.743663 21 8 0 2.975302 1.443927 2.764760 22 8 0 3.188077 -2.991386 2.961453 23 8 0 3.364257 -0.760147 2.872900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475588 0.000000 3 C 2.549646 1.513166 0.000000 4 C 2.787873 2.489041 1.442835 0.000000 5 C 2.401610 2.854179 2.468977 1.342719 0.000000 6 C 1.334806 2.471136 2.901342 2.419364 1.441331 7 H 1.101117 2.187580 3.527009 3.888619 3.419032 8 H 2.111601 1.125550 2.157795 3.244595 3.648914 9 H 3.293851 2.157046 1.125542 2.106065 3.204889 10 H 3.888977 3.472827 2.148172 1.101115 2.126647 11 H 3.372871 3.953411 3.469128 2.138188 1.100005 12 H 2.135689 3.483089 3.999573 3.391193 2.184874 13 H 3.301146 2.176982 1.105898 2.046543 3.159450 14 H 2.090533 1.106558 2.134693 3.205981 3.607219 15 C 2.816438 2.248561 2.955736 3.800357 4.111833 16 C 2.199999 2.228933 2.651467 2.894927 2.880400 17 C 2.982785 2.661768 2.241431 2.200001 2.590253 18 C 3.827098 2.914560 2.302547 2.914000 3.774713 19 H 2.013878 2.709291 3.381545 3.368675 2.892138 20 H 3.533140 3.432352 2.731538 2.066311 2.301325 21 O 3.299469 2.860755 3.901060 4.855148 5.067963 22 O 4.902873 3.861640 2.917349 3.459125 4.531141 23 O 3.741086 2.711855 2.775630 3.789721 4.509885 6 7 8 9 10 6 C 0.000000 7 H 2.128691 0.000000 8 H 3.195087 2.496611 0.000000 9 H 3.690337 4.189508 2.238758 0.000000 10 H 3.427402 4.989688 4.146136 2.483610 0.000000 11 H 2.179823 4.299239 4.722146 4.119191 2.484553 12 H 1.099970 2.498548 4.120556 4.762787 4.304579 13 H 3.674022 4.206268 2.893180 1.780668 2.413544 14 H 3.163170 2.486577 1.798356 2.857835 4.110815 15 C 3.687917 3.080856 3.044346 3.836581 4.616886 16 C 2.553204 2.768906 3.314721 3.746948 3.752789 17 C 2.976555 3.836697 3.755516 3.325074 2.746313 18 C 4.182216 4.604346 3.791247 3.107438 3.219041 19 H 2.154745 2.336434 3.704644 4.447551 4.305148 20 H 3.097098 4.472191 4.498445 3.720717 2.309199 21 O 4.380343 3.158204 3.327329 4.635348 5.734408 22 O 5.180359 5.734762 4.588256 3.404406 3.390947 23 O 4.495948 4.233430 3.400336 3.476973 4.336683 11 12 13 14 15 11 H 0.000000 12 H 2.464865 0.000000 13 H 4.066067 4.746273 0.000000 14 H 4.679031 4.090536 2.263145 0.000000 15 C 5.079289 4.485248 2.693098 1.250013 0.000000 16 C 3.726024 3.290590 2.612346 1.894728 1.518746 17 C 3.314520 3.827305 1.900906 2.557990 2.344715 18 C 4.581203 5.148227 1.332290 2.521865 2.273633 19 H 3.600795 2.567869 3.579792 2.561771 2.286387 20 H 2.691451 3.818620 2.515989 3.557599 3.427617 21 O 6.056626 5.053773 3.747804 1.824126 1.216533 22 O 5.228368 6.171257 1.825871 3.563752 3.402476 23 O 5.459136 5.436222 2.052203 1.865116 1.406993 16 17 18 19 20 16 C 0.000000 17 C 1.363422 0.000000 18 C 2.302677 1.514526 0.000000 19 H 1.091780 2.226353 3.380643 0.000000 20 H 2.242547 1.097309 2.300654 2.783408 0.000000 21 O 2.529376 3.544748 3.405084 2.948481 4.612684 22 O 3.502509 2.513060 1.216543 4.565369 2.946722 23 O 2.366331 2.390183 1.410282 3.392163 3.424022 21 22 23 21 O 0.000000 22 O 4.444768 0.000000 23 O 2.240742 2.239934 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 1.494093 1.356025 0.348603 2 6 0 0.428364 0.701189 1.131399 3 6 0 0.403552 -0.811773 1.130949 4 6 0 1.436796 -1.431235 0.336942 5 6 0 2.374025 -0.764601 -0.355948 6 6 0 2.408031 0.676303 -0.347389 7 1 0 1.485858 2.456960 0.366884 8 1 0 0.510628 1.062899 2.194066 9 1 0 0.476072 -1.175592 2.193597 10 1 0 1.416425 -2.532161 0.337855 11 1 0 3.142935 -1.287333 -0.943774 12 1 0 3.195864 1.176921 -0.929312 13 1 0 -0.555898 -1.201278 0.742682 14 1 0 -0.539413 1.061791 0.734101 15 6 0 -1.243689 1.188620 -0.290810 16 6 0 -0.047638 0.634447 -1.045092 17 6 0 -0.122258 -0.726932 -1.046283 18 6 0 -1.386897 -1.080498 -0.291654 19 1 0 0.694677 1.294087 -1.498774 20 1 0 0.519946 -1.483789 -1.514074 21 8 0 -1.645310 2.303548 -0.015875 22 8 0 -1.932355 -2.131941 -0.014311 23 8 0 -2.024005 0.100670 0.141742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3303929 0.9878880 0.6955016 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 484.9597370513 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.192682871217 A.U. after 15 cycles Convg = 0.9990D-08 -V/T = 1.0040 ********************************************************************** 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 -- -1.66692 -1.47942 -1.46798 -1.38203 -1.24609 Alpha occ. eigenvalues -- -1.23157 -1.18608 -1.00699 -0.89623 -0.88191 Alpha occ. eigenvalues -- -0.84253 -0.83011 -0.72220 -0.68156 -0.66917 Alpha occ. eigenvalues -- -0.65961 -0.63865 -0.60446 -0.58559 -0.58313 Alpha occ. eigenvalues -- -0.57577 -0.55806 -0.55435 -0.54266 -0.50193 Alpha occ. eigenvalues -- -0.46944 -0.46804 -0.45162 -0.44638 -0.44066 Alpha occ. eigenvalues -- -0.43345 -0.43078 -0.38667 -0.34129 Alpha virt. eigenvalues -- -0.03410 -0.02029 0.02543 0.03435 0.04940 Alpha virt. eigenvalues -- 0.06043 0.06974 0.08864 0.10664 0.11081 Alpha virt. eigenvalues -- 0.11476 0.12678 0.13043 0.13242 0.13469 Alpha virt. eigenvalues -- 0.13858 0.13942 0.14665 0.14856 0.15265 Alpha virt. eigenvalues -- 0.15961 0.16192 0.18146 0.18219 0.18371 Alpha virt. eigenvalues -- 0.19307 0.21573 0.21812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139805 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166822 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172299 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.135885 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.155607 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150071 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 0.854739 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.882569 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.883012 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862652 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860818 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859062 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 0.870750 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.874236 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.637658 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205812 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.195524 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.651708 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 H 0.798736 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.796137 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.288563 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.282968 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.274566 Mulliken atomic charges: 1 1 C -0.139805 2 C -0.166822 3 C -0.172299 4 C -0.135885 5 C -0.155607 6 C -0.150071 7 H 0.145261 8 H 0.117431 9 H 0.116988 10 H 0.137348 11 H 0.139182 12 H 0.140938 13 H 0.129250 14 H 0.125764 15 C 0.362342 16 C -0.205812 17 C -0.195524 18 C 0.348292 19 H 0.201264 20 H 0.203863 21 O -0.288563 22 O -0.282968 23 O -0.274566 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005456 2 C 0.076373 3 C 0.073939 4 C 0.001463 5 C -0.016425 6 C -0.009133 15 C 0.362342 16 C -0.004548 17 C 0.008339 18 C 0.348292 21 O -0.288563 22 O -0.282968 23 O -0.274566 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9544 Y= -0.3382 Z= -1.0986 Tot= 5.0860 N-N= 4.849597370513D+02 E-N=-8.702096589841D+02 KE=-4.759778019692D+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 0.001913172 0.022670390 -0.036088148 2 6 -0.000742413 -0.012476757 -0.114056877 3 6 0.014889094 0.019217045 -0.104694533 4 6 -0.032971125 -0.033371957 -0.033367347 5 6 -0.021923500 0.006553238 -0.018263039 6 6 -0.028561635 -0.015057710 -0.020999460 7 1 0.001056803 0.002292938 -0.001530603 8 1 0.002369472 0.000963595 -0.001039671 9 1 0.001714618 -0.000939733 -0.002903427 10 1 -0.001560018 -0.004568111 -0.001175295 11 1 -0.000387664 -0.000732348 -0.000107058 12 1 -0.000715700 0.000248177 -0.000561063 13 1 0.021663753 -0.011021833 -0.084443988 14 1 0.023462540 0.003172012 -0.113091770 15 6 -0.014511622 0.001144823 0.101738829 16 6 -0.020758433 -0.006107366 0.097435573 17 6 -0.011398563 0.018724648 0.092401006 18 6 -0.004239739 0.007473451 0.081389693 19 1 0.000144767 0.003210385 0.026411869 20 1 0.004256238 0.001601718 0.019931771 21 8 0.017873317 0.046674643 0.035217541 22 8 0.025113668 -0.036482948 0.036830424 23 8 0.023312969 -0.013188299 0.040965575 ------------------------------------------------------------------- Cartesian Forces: Max 0.114056877 RMS 0.038095549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.174023331 RMS 0.026356739 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 --- 0.00695 0.00866 0.01201 0.01650 0.01780 Eigenvalues --- 0.01982 0.02002 0.02172 0.02208 0.02219 Eigenvalues --- 0.02509 0.02678 0.02904 0.03326 0.03688 Eigenvalues --- 0.04211 0.05006 0.05839 0.06419 0.07798 Eigenvalues --- 0.08541 0.10768 0.11691 0.12757 0.15701 Eigenvalues --- 0.15958 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.17215 0.17328 0.18290 0.19307 0.19409 Eigenvalues --- 0.19984 0.20748 0.22000 0.24847 0.28072 Eigenvalues --- 0.28936 0.29064 0.31008 0.31008 0.31400 Eigenvalues --- 0.32027 0.33559 0.33559 0.33682 0.33685 Eigenvalues --- 0.33774 0.34582 0.36014 0.37956 0.39825 Eigenvalues --- 0.41768 0.48088 0.53944 0.56614 0.96932 Eigenvalues --- 0.969361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.02221802D-01 EMin= 6.95498169D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.04427337 RMS(Int)= 0.00086355 Iteration 2 RMS(Cart)= 0.00144985 RMS(Int)= 0.00032942 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00032942 Iteration 1 RMS(Cart)= 0.00016736 RMS(Int)= 0.00008326 Iteration 2 RMS(Cart)= 0.00006013 RMS(Int)= 0.00009235 Iteration 3 RMS(Cart)= 0.00002164 RMS(Int)= 0.00009940 Iteration 4 RMS(Cart)= 0.00000780 RMS(Int)= 0.00010231 Iteration 5 RMS(Cart)= 0.00000282 RMS(Int)= 0.00010340 Iteration 6 RMS(Cart)= 0.00000103 RMS(Int)= 0.00010380 Iteration 7 RMS(Cart)= 0.00000038 RMS(Int)= 0.00010394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78846 0.01873 0.00000 0.00532 0.00607 2.79453 R2 2.52242 0.03222 0.00000 0.01765 0.01772 2.54014 R3 2.08081 0.00234 0.00000 0.00204 0.00204 2.08285 R4 4.15740 0.07005 0.00000 0.00000 0.00000 4.15740 R5 3.80568 0.04246 0.00000 0.03333 0.03472 3.84040 R6 2.85947 0.00308 0.00000 0.00118 0.00203 2.86150 R7 2.12698 0.00231 0.00000 0.00212 0.00212 2.12910 R8 2.09109 0.06798 0.00000 0.05346 0.05426 2.14535 R9 2.72656 0.04374 0.00000 0.02456 0.02526 2.75182 R10 2.12697 0.00349 0.00000 0.00319 0.00319 2.13016 R11 2.08984 0.06759 0.00000 0.04904 0.04978 2.13962 R12 2.53737 0.01665 0.00000 0.00885 0.00886 2.54623 R13 2.08081 0.00453 0.00000 0.00395 0.00395 2.08475 R14 4.15740 0.08078 0.00000 0.00000 0.00000 4.15740 R15 3.90476 0.02764 0.00000 0.00867 0.00981 3.91457 R16 2.72372 -0.00534 0.00000 -0.00790 -0.00782 2.71590 R17 2.07871 0.00068 0.00000 0.00059 0.00059 2.07930 R18 2.07864 0.00074 0.00000 0.00065 0.00065 2.07929 R19 2.51766 0.15051 0.00000 0.17460 0.17507 2.69274 R20 2.36218 0.17402 0.00000 0.19350 0.19391 2.55609 R21 2.87001 0.01702 0.00000 0.02629 0.02562 2.89563 R22 2.29891 0.05002 0.00000 0.02000 0.02000 2.31892 R23 2.65883 0.03151 0.00000 0.02135 0.02112 2.67995 R24 2.57649 0.02392 0.00000 0.02153 0.02092 2.59742 R25 2.06317 -0.00378 0.00000 -0.00124 -0.00139 2.06177 R26 2.86204 0.02945 0.00000 0.03655 0.03598 2.89801 R27 2.07361 -0.00787 0.00000 -0.00400 -0.00417 2.06945 R28 2.29893 0.04702 0.00000 0.01880 0.01880 2.31774 R29 2.66505 0.01417 0.00000 0.00844 0.00815 2.67320 A1 2.14735 0.01328 0.00000 0.01890 0.01881 2.16616 A2 2.01473 -0.00766 0.00000 -0.01074 -0.01077 2.00396 A3 2.12107 -0.00556 0.00000 -0.00803 -0.00806 2.11301 A4 2.04362 -0.01115 0.00000 -0.01312 -0.01350 2.03012 A5 1.88122 0.01342 0.00000 0.02321 0.02338 1.90460 A6 1.87190 -0.00949 0.00000 -0.03197 -0.03230 1.83959 A7 1.89948 0.00525 0.00000 0.01049 0.01036 1.90984 A8 1.88745 -0.00050 0.00000 0.00064 0.00067 1.88811 A9 1.87358 0.00334 0.00000 0.01240 0.01224 1.88582 A10 2.00171 -0.00056 0.00000 -0.00360 -0.00373 1.99798 A11 1.89849 -0.00003 0.00000 0.00471 0.00451 1.90299 A12 1.94603 0.00632 0.00000 0.01216 0.01171 1.95774 A13 1.91202 0.01012 0.00000 0.02202 0.02194 1.93396 A14 1.85133 -0.02386 0.00000 -0.05072 -0.05052 1.80081 A15 1.84785 0.00872 0.00000 0.01685 0.01680 1.86465 A16 2.17813 0.00681 0.00000 0.01286 0.01267 2.19080 A17 1.99935 -0.00181 0.00000 -0.00440 -0.00437 1.99498 A18 2.10567 -0.00506 0.00000 -0.00860 -0.00858 2.09709 A19 2.10568 -0.00677 0.00000 -0.01008 -0.01010 2.09558 A20 2.12674 0.00290 0.00000 0.00442 0.00439 2.13113 A21 2.05076 0.00389 0.00000 0.00572 0.00569 2.05645 A22 2.08981 -0.00163 0.00000 -0.00503 -0.00499 2.08481 A23 2.13470 0.00091 0.00000 0.00262 0.00255 2.13725 A24 2.05866 0.00068 0.00000 0.00231 0.00224 2.06091 A25 2.46831 -0.01165 0.00000 -0.02310 -0.02221 2.44610 A26 2.53256 -0.02121 0.00000 -0.03136 -0.03048 2.50208 A27 1.49722 -0.00806 0.00000 0.00506 0.00450 1.50171 A28 1.66463 0.01417 0.00000 0.02573 0.02596 1.69058 A29 1.55274 0.01427 0.00000 0.01912 0.01925 1.57200 A30 2.35554 -0.00321 0.00000 -0.00513 -0.00563 2.34991 A31 1.88315 0.00170 0.00000 0.00461 0.00437 1.88752 A32 2.04439 0.00121 0.00000 -0.00026 -0.00099 2.04340 A33 1.89829 -0.00345 0.00000 -0.00672 -0.00661 1.89169 A34 2.11925 -0.00714 0.00000 -0.00389 -0.00414 2.11511 A35 2.26546 0.01060 0.00000 0.01029 0.01031 2.27578 A36 1.85289 0.00387 0.00000 0.00172 0.00184 1.85473 A37 2.28769 0.00165 0.00000 0.00292 0.00274 2.29043 A38 2.14133 -0.00560 0.00000 -0.00592 -0.00612 2.13521 A39 1.45772 -0.00903 0.00000 0.00301 0.00279 1.46051 A40 1.59512 0.01357 0.00000 0.02538 0.02550 1.62061 A41 1.69020 0.01727 0.00000 0.01760 0.01734 1.70754 A42 2.33194 0.00760 0.00000 0.00653 0.00616 2.33810 A43 1.91221 -0.00343 0.00000 -0.00136 -0.00162 1.91059 A44 2.03898 -0.00440 0.00000 -0.00572 -0.00630 2.03267 A45 1.87822 0.00130 0.00000 0.00169 0.00166 1.87988 D1 0.00661 -0.01501 0.00000 -0.03125 -0.03097 -0.02436 D2 2.15364 -0.00500 0.00000 -0.00766 -0.00770 2.14595 D3 -2.11700 0.00076 0.00000 0.00219 0.00136 -2.11565 D4 3.14034 -0.00605 0.00000 -0.01271 -0.01236 3.12797 D5 -0.99582 0.00396 0.00000 0.01087 0.01091 -0.98491 D6 1.01672 0.00972 0.00000 0.02072 0.01996 1.03668 D7 0.00339 0.01536 0.00000 0.03342 0.03321 0.03659 D8 3.13851 0.00818 0.00000 0.01686 0.01688 -3.12779 D9 -3.12987 0.00586 0.00000 0.01378 0.01349 -3.11638 D10 0.00525 -0.00132 0.00000 -0.00278 -0.00283 0.00242 D11 -0.01190 0.00113 0.00000 0.00016 0.00018 -0.01172 D12 2.13563 0.01395 0.00000 0.03003 0.02985 2.16548 D13 -2.11625 0.02819 0.00000 0.06042 0.06025 -2.05600 D14 -2.14954 -0.01303 0.00000 -0.02999 -0.02980 -2.17933 D15 -0.00200 -0.00022 0.00000 -0.00012 -0.00013 -0.00213 D16 2.02930 0.01402 0.00000 0.03027 0.03027 2.05957 D17 2.10360 -0.01951 0.00000 -0.05062 -0.05037 2.05323 D18 -2.03205 -0.00670 0.00000 -0.02075 -0.02070 -2.05275 D19 -0.00075 0.00754 0.00000 0.00964 0.00970 0.00895 D20 0.95332 -0.01874 0.00000 -0.03315 -0.03295 0.92037 D21 -1.26544 0.00142 0.00000 0.00324 0.00304 -1.26240 D22 2.97093 -0.00625 0.00000 -0.01597 -0.01614 2.95479 D23 0.00840 0.01300 0.00000 0.03006 0.02979 0.03819 D24 -3.14118 0.00404 0.00000 0.01076 0.01055 -3.13063 D25 -2.13185 0.00561 0.00000 0.00942 0.00930 -2.12255 D26 1.00176 -0.00335 0.00000 -0.00987 -0.00994 0.99182 D27 2.16424 0.00301 0.00000 0.00561 0.00620 2.17044 D28 -0.98534 -0.00595 0.00000 -0.01368 -0.01303 -0.99837 D29 0.88659 0.00451 0.00000 0.00886 0.00868 0.89527 D30 -1.30378 0.01764 0.00000 0.04060 0.04002 -1.26376 D31 2.94855 0.01307 0.00000 0.03108 0.03103 2.97958 D32 0.00140 -0.01373 0.00000 -0.03032 -0.02996 -0.02856 D33 3.13781 -0.00788 0.00000 -0.01720 -0.01698 3.12083 D34 -3.13175 -0.00427 0.00000 -0.00995 -0.00971 -3.14145 D35 0.00466 0.00157 0.00000 0.00317 0.00327 0.00794 D36 -0.00778 -0.00101 0.00000 -0.00284 -0.00269 -0.01047 D37 3.14000 0.00586 0.00000 0.01300 0.01292 -3.13027 D38 3.13877 -0.00660 0.00000 -0.01540 -0.01512 3.12365 D39 0.00337 0.00027 0.00000 0.00044 0.00049 0.00386 D40 0.50072 -0.00861 0.00000 -0.00918 -0.00947 0.49125 D41 2.83525 -0.00208 0.00000 -0.00621 -0.00648 2.82878 D42 -1.40190 -0.00299 0.00000 -0.00669 -0.00682 -1.40871 D43 -0.07193 -0.00842 0.00000 -0.01617 -0.01598 -0.08791 D44 -2.42481 -0.00457 0.00000 -0.01105 -0.01082 -2.43563 D45 1.81354 -0.00756 0.00000 -0.01336 -0.01325 1.80030 D46 1.52195 0.00687 0.00000 0.00406 0.00418 1.52613 D47 -1.63814 0.00779 0.00000 -0.01199 -0.01123 -1.64937 D48 -3.13125 0.01892 0.00000 0.04554 0.04518 -3.08608 D49 -0.00816 0.01984 0.00000 0.02949 0.02977 0.02161 D50 -0.00601 -0.00539 0.00000 -0.01735 -0.01724 -0.02325 D51 3.11709 -0.00447 0.00000 -0.03340 -0.03266 3.08443 D52 -1.48457 0.01266 0.00000 0.01185 0.01233 -1.47224 D53 0.00304 0.00874 0.00000 0.02319 0.02321 0.02625 D54 3.13163 -0.01064 0.00000 -0.02688 -0.02672 3.10492 D55 0.00611 -0.00006 0.00000 0.00431 0.00424 0.01035 D56 3.09328 -0.00203 0.00000 -0.02307 -0.02256 3.07072 D57 -3.11494 -0.00081 0.00000 0.02236 0.02179 -3.09315 D58 -0.02777 -0.00278 0.00000 -0.00502 -0.00502 -0.03279 D59 -1.66220 -0.00999 0.00000 -0.00983 -0.00946 -1.67167 D60 3.12463 -0.01880 0.00000 -0.04690 -0.04671 3.07792 D61 -0.00442 0.00554 0.00000 0.01006 0.01007 0.00566 D62 1.52813 -0.00847 0.00000 0.01437 0.01408 1.54221 D63 0.03178 -0.01728 0.00000 -0.02269 -0.02317 0.00861 D64 -3.09727 0.00706 0.00000 0.03426 0.03361 -3.06365 D65 1.49337 -0.01289 0.00000 -0.01181 -0.01214 1.48123 D66 0.00063 -0.00895 0.00000 -0.02100 -0.02094 -0.02031 D67 -3.13079 0.01071 0.00000 0.02512 0.02461 -3.10618 Item Value Threshold Converged? Maximum Force 0.163622 0.000450 NO RMS Force 0.023981 0.000300 NO Maximum Displacement 0.195035 0.001800 NO RMS Displacement 0.044555 0.001200 NO Predicted change in Energy=-8.519734D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642526 0.479534 0.630915 2 6 0 1.970870 -0.165701 0.553287 3 6 0 1.984408 -1.679645 0.580030 4 6 0 0.668638 -2.292807 0.695366 5 6 0 -0.503550 -1.629485 0.733888 6 6 0 -0.519633 -0.192927 0.694255 7 1 0 0.662309 1.581524 0.623111 8 1 0 2.504291 0.197544 -0.370239 9 1 0 2.524058 -2.058655 -0.334180 10 1 0 0.682645 -3.395508 0.725575 11 1 0 -1.469293 -2.152236 0.802990 12 1 0 -1.494403 0.315553 0.738515 13 1 0 2.538405 -2.086139 1.479927 14 1 0 2.541851 0.209714 1.459866 15 6 0 2.479391 0.338785 2.804868 16 6 0 1.049658 -0.198922 2.683702 17 6 0 1.097512 -1.571832 2.729146 18 6 0 2.575479 -1.944845 2.897354 19 1 0 0.195959 0.476832 2.613494 20 1 0 0.299822 -2.322115 2.733561 21 8 0 2.976932 1.458736 2.867968 22 8 0 3.174274 -3.004476 3.048720 23 8 0 3.355780 -0.766253 2.953320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478801 0.000000 3 C 2.542694 1.514242 0.000000 4 C 2.773213 2.498114 1.456200 0.000000 5 C 2.402510 2.880631 2.493216 1.347407 0.000000 6 C 1.344183 2.494637 2.914378 2.412776 1.437195 7 H 1.102195 2.184033 3.519236 3.875009 3.417905 8 H 2.132604 1.126670 2.167286 3.272152 3.688393 9 H 3.303631 2.162612 1.127232 2.134801 3.239038 10 H 3.876406 3.481503 2.158692 1.103204 2.127432 11 H 3.378698 3.980376 3.493008 2.145249 1.100319 12 H 2.145911 3.503431 4.013485 3.388827 2.182884 13 H 3.301191 2.206546 1.132239 2.038205 3.165218 14 H 2.089832 1.135272 2.157437 3.218074 3.631001 15 C 2.849553 2.362777 3.044499 3.828068 4.130494 16 C 2.199999 2.321293 2.737103 2.912561 2.874150 17 C 2.969460 2.733921 2.327425 2.200000 2.558863 18 C 3.840660 3.004257 2.406177 2.933577 3.776302 19 H 2.032252 2.794209 3.461779 3.401990 2.908401 20 H 3.519630 3.492293 2.808610 2.071503 2.263588 21 O 3.378268 3.001450 4.008641 4.911465 5.119098 22 O 4.939014 3.966612 3.043910 3.510407 4.558008 23 O 3.782499 2.835277 2.889196 3.827460 4.534917 6 7 8 9 10 6 C 0.000000 7 H 2.133242 0.000000 8 H 3.229509 2.508993 0.000000 9 H 3.715195 4.199216 2.256573 0.000000 10 H 3.420962 4.978127 4.174832 2.510191 0.000000 11 H 2.180039 4.303143 4.763119 4.153164 2.486475 12 H 1.100313 2.503479 4.151243 4.789109 4.302520 13 H 3.681458 4.207805 2.939301 1.814373 2.393186 14 H 3.181346 2.472792 1.830531 2.892130 4.122312 15 C 3.705610 3.099395 3.178344 3.950106 4.636454 16 C 2.533892 2.750648 3.405833 3.839281 3.766579 17 C 2.942333 3.816863 3.836132 3.414088 2.740841 18 C 4.183609 4.611689 3.907949 3.233947 3.225503 19 H 2.155023 2.323671 3.782732 4.531834 4.335449 20 H 3.060019 4.452391 4.565297 3.798377 2.308838 21 O 4.436100 3.226754 3.507133 4.778168 5.780768 22 O 5.205119 5.764108 4.731922 3.572306 3.429012 23 O 4.522267 4.265761 3.563704 3.629011 4.361362 11 12 13 14 15 11 H 0.000000 12 H 2.468758 0.000000 13 H 4.065005 4.751985 0.000000 14 H 4.701018 4.101573 2.295944 0.000000 15 C 5.079843 4.478995 2.763912 1.352623 0.000000 16 C 3.701031 3.243560 2.688314 1.972663 1.532301 17 C 3.261202 3.773972 1.975154 2.621277 2.359191 18 C 4.559556 5.131659 1.424934 2.590295 2.287522 19 H 3.600414 2.529601 3.652513 2.627816 2.295592 20 H 2.624068 3.762544 2.576536 3.613744 3.440348 21 O 6.088692 5.082743 3.832115 1.931864 1.227117 22 O 5.228033 6.177069 1.925819 3.640801 3.423408 23 O 5.461337 5.440583 2.140347 1.960968 1.418170 16 17 18 19 20 16 C 0.000000 17 C 1.374495 0.000000 18 C 2.328524 1.533563 0.000000 19 H 1.091043 2.241249 3.406936 0.000000 20 H 2.252262 1.095104 2.312525 2.803445 0.000000 21 O 2.548758 3.568730 3.427301 2.960186 4.634632 22 O 3.538130 2.543135 1.226493 4.602096 2.971097 23 O 2.390137 2.408108 1.414596 3.412508 3.436259 21 22 23 21 O 0.000000 22 O 4.471228 0.000000 23 O 2.258625 2.247596 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 1.493316 1.362336 0.343837 2 6 0 0.491134 0.707225 1.211772 3 6 0 0.485131 -0.806993 1.205734 4 6 0 1.471915 -1.410702 0.321251 5 6 0 2.373107 -0.738312 -0.421211 6 6 0 2.389999 0.698704 -0.406083 7 1 0 1.467030 2.464140 0.356861 8 1 0 0.619481 1.077224 2.268187 9 1 0 0.613155 -1.179332 2.261966 10 1 0 1.457754 -2.513766 0.310813 11 1 0 3.107790 -1.253930 -1.057673 12 1 0 3.132620 1.214581 -1.033038 13 1 0 -0.494471 -1.228862 0.825769 14 1 0 -0.516853 1.066961 0.833096 15 6 0 -1.281905 1.180271 -0.276609 16 6 0 -0.062433 0.655800 -1.041963 17 6 0 -0.109025 -0.717905 -1.042810 18 6 0 -1.382750 -1.105022 -0.281507 19 1 0 0.650633 1.339325 -1.505325 20 1 0 0.534052 -1.461625 -1.525081 21 8 0 -1.731836 2.295262 -0.031307 22 8 0 -1.936530 -2.171276 -0.035103 23 8 0 -2.054400 0.066374 0.140154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3011740 0.9587376 0.6848898 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 481.0661890260 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.116622463024 A.U. after 14 cycles Convg = 0.7578D-08 -V/T = 1.0025 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 -0.002124654 0.017939701 -0.035706383 2 6 0.005081037 -0.006311575 -0.065685298 3 6 0.012493933 0.009443475 -0.063369019 4 6 -0.024264263 -0.028420614 -0.034178527 5 6 -0.016434407 0.005119897 -0.019819932 6 6 -0.018626404 -0.009533351 -0.021232870 7 1 0.000366814 0.001764480 -0.001537960 8 1 0.000182654 0.000296152 0.001673797 9 1 -0.000951521 -0.000606015 0.000522116 10 1 -0.000985018 -0.002915522 -0.000943916 11 1 0.000315439 -0.000777992 0.000038169 12 1 0.000205247 0.000607730 -0.000533546 13 1 0.019840309 -0.002798463 -0.069330081 14 1 0.019776989 0.000710819 -0.087728759 15 6 -0.012252434 0.002892568 0.071050781 16 6 0.003349393 -0.016726953 0.079023209 17 6 0.010585231 0.027664294 0.076797612 18 6 -0.008040614 0.001760574 0.059127462 19 1 0.000730522 0.002708648 0.026080515 20 1 0.004179840 0.001137457 0.020879097 21 8 0.001859095 0.007494336 0.021194313 22 8 0.004600527 -0.005806332 0.021177007 23 8 0.000112285 -0.005643314 0.022502211 ------------------------------------------------------------------- Cartesian Forces: Max 0.087728759 RMS 0.027577919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.115282915 RMS 0.017394074 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= -7.61D-02 DEPred=-8.52D-02 R= 8.93D-01 SS= 1.41D+00 RLast= 3.51D-01 DXNew= 5.0454D-01 1.0515D+00 Trust test= 8.93D-01 RLast= 3.51D-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)= 0.06704486 RMS(Int)= 0.01955540 Iteration 2 RMS(Cart)= 0.02675032 RMS(Int)= 0.00188157 Iteration 3 RMS(Cart)= 0.00035088 RMS(Int)= 0.00187130 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00187130 Iteration 1 RMS(Cart)= 0.00099622 RMS(Int)= 0.00044810 Iteration 2 RMS(Cart)= 0.00034486 RMS(Int)= 0.00049623 Iteration 3 RMS(Cart)= 0.00011977 RMS(Int)= 0.00053218 Iteration 4 RMS(Cart)= 0.00004178 RMS(Int)= 0.00054646 Iteration 5 RMS(Cart)= 0.00001467 RMS(Int)= 0.00055163 Iteration 6 RMS(Cart)= 0.00000520 RMS(Int)= 0.00055346 Iteration 7 RMS(Cart)= 0.00000187 RMS(Int)= 0.00055410 Iteration 8 RMS(Cart)= 0.00000069 RMS(Int)= 0.00055433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79453 0.01757 0.01214 0.00000 0.01593 2.81046 R2 2.54014 0.01932 0.03544 0.00000 0.03587 2.57600 R3 2.08285 0.00178 0.00407 0.00000 0.00407 2.08692 R4 4.15740 0.05995 0.00000 0.00000 0.00000 4.15740 R5 3.84040 0.03701 0.06944 0.00000 0.07708 3.91748 R6 2.86150 0.00103 0.00407 0.00000 0.00853 2.87003 R7 2.12910 -0.00119 0.00423 0.00000 0.00423 2.13333 R8 2.14535 0.03358 0.10852 0.00000 0.11264 2.25799 R9 2.75182 0.03425 0.05051 0.00000 0.05379 2.80561 R10 2.13016 -0.00068 0.00639 0.00000 0.00639 2.13655 R11 2.13962 0.03395 0.09956 0.00000 0.10331 2.24294 R12 2.54623 0.01169 0.01772 0.00000 0.01780 2.56403 R13 2.08475 0.00288 0.00789 0.00000 0.00789 2.09265 R14 4.15740 0.06805 0.00000 0.00000 0.00000 4.15740 R15 3.91457 0.02706 0.01962 0.00000 0.02615 3.94073 R16 2.71590 -0.00398 -0.01563 0.00000 -0.01511 2.70079 R17 2.07930 0.00010 0.00119 0.00000 0.00119 2.08049 R18 2.07929 0.00008 0.00129 0.00000 0.00130 2.08058 R19 2.69274 0.10102 0.35014 0.00000 0.35233 3.04507 R20 2.55609 0.11528 0.38781 0.00000 0.38965 2.94573 R21 2.89563 -0.00709 0.05123 0.00000 0.04774 2.94337 R22 2.31892 0.00868 0.04000 0.00000 0.04000 2.35892 R23 2.67995 0.00479 0.04224 0.00000 0.04105 2.72100 R24 2.59742 0.00166 0.04185 0.00000 0.03857 2.63599 R25 2.06177 -0.00458 -0.00279 0.00000 -0.00389 2.05788 R26 2.89801 -0.00086 0.07195 0.00000 0.06878 2.96679 R27 2.06945 -0.00762 -0.00833 0.00000 -0.00935 2.06010 R28 2.31774 0.00988 0.03761 0.00000 0.03761 2.35534 R29 2.67320 -0.00243 0.01630 0.00000 0.01475 2.68795 A1 2.16616 0.00945 0.03762 0.00000 0.03681 2.20297 A2 2.00396 -0.00523 -0.02154 0.00000 -0.02153 1.98243 A3 2.11301 -0.00432 -0.01612 0.00000 -0.01622 2.09679 A4 2.03012 -0.00832 -0.02701 0.00000 -0.02887 2.00125 A5 1.90460 0.00718 0.04676 0.00000 0.04757 1.95217 A6 1.83959 -0.00294 -0.06461 0.00000 -0.06632 1.77328 A7 1.90984 0.00517 0.02072 0.00000 0.01985 1.92969 A8 1.88811 -0.00120 0.00133 0.00000 0.00129 1.88940 A9 1.88582 0.00008 0.02448 0.00000 0.02359 1.90941 A10 1.99798 -0.00078 -0.00746 0.00000 -0.00800 1.98998 A11 1.90299 0.00201 0.00901 0.00000 0.00779 1.91078 A12 1.95774 0.00091 0.02342 0.00000 0.02089 1.97863 A13 1.93396 0.00462 0.04387 0.00000 0.04324 1.97720 A14 1.80081 -0.01070 -0.10105 0.00000 -0.09984 1.70097 A15 1.86465 0.00386 0.03360 0.00000 0.03321 1.89785 A16 2.19080 0.00405 0.02534 0.00000 0.02412 2.21492 A17 1.99498 -0.00116 -0.00875 0.00000 -0.00852 1.98646 A18 2.09709 -0.00310 -0.01717 0.00000 -0.01707 2.08002 A19 2.09558 -0.00436 -0.02020 0.00000 -0.02032 2.07526 A20 2.13113 0.00132 0.00879 0.00000 0.00861 2.13974 A21 2.05645 0.00301 0.01138 0.00000 0.01128 2.06773 A22 2.08481 -0.00071 -0.00999 0.00000 -0.00977 2.07504 A23 2.13725 -0.00031 0.00510 0.00000 0.00469 2.14194 A24 2.06091 0.00091 0.00449 0.00000 0.00408 2.06499 A25 2.44610 -0.00584 -0.04442 0.00000 -0.03937 2.40673 A26 2.50208 -0.01239 -0.06096 0.00000 -0.05583 2.44625 A27 1.50171 -0.00387 0.00900 0.00000 0.00547 1.50719 A28 1.69058 0.00712 0.05191 0.00000 0.05352 1.74410 A29 1.57200 0.00961 0.03851 0.00000 0.03920 1.61120 A30 2.34991 -0.00178 -0.01126 0.00000 -0.01407 2.33584 A31 1.88752 0.00149 0.00874 0.00000 0.00738 1.89489 A32 2.04340 -0.00060 -0.00198 0.00000 -0.00637 2.03704 A33 1.89169 -0.00214 -0.01322 0.00000 -0.01273 1.87896 A34 2.11511 -0.00629 -0.00828 0.00000 -0.00908 2.10603 A35 2.27578 0.00846 0.02063 0.00000 0.02037 2.29615 A36 1.85473 0.00301 0.00368 0.00000 0.00443 1.85916 A37 2.29043 0.00272 0.00547 0.00000 0.00444 2.29487 A38 2.13521 -0.00579 -0.01224 0.00000 -0.01336 2.12185 A39 1.46051 -0.00474 0.00557 0.00000 0.00384 1.46436 A40 1.62061 0.00720 0.05099 0.00000 0.05184 1.67245 A41 1.70754 0.01083 0.03468 0.00000 0.03332 1.74087 A42 2.33810 0.00426 0.01232 0.00000 0.01009 2.34819 A43 1.91059 -0.00235 -0.00323 0.00000 -0.00469 1.90590 A44 2.03267 -0.00268 -0.01261 0.00000 -0.01588 2.01680 A45 1.87988 -0.00015 0.00332 0.00000 0.00317 1.88305 D1 -0.02436 -0.01309 -0.06194 0.00000 -0.06024 -0.08460 D2 2.14595 -0.00641 -0.01539 0.00000 -0.01557 2.13038 D3 -2.11565 -0.00443 0.00271 0.00000 -0.00219 -2.11784 D4 3.12797 -0.00363 -0.02472 0.00000 -0.02261 3.10537 D5 -0.98491 0.00304 0.02182 0.00000 0.02207 -0.96284 D6 1.03668 0.00502 0.03993 0.00000 0.03545 1.07213 D7 0.03659 0.01370 0.06641 0.00000 0.06517 0.10176 D8 -3.12779 0.00786 0.03377 0.00000 0.03392 -3.09387 D9 -3.11638 0.00369 0.02698 0.00000 0.02528 -3.09110 D10 0.00242 -0.00215 -0.00566 0.00000 -0.00596 -0.00354 D11 -0.01172 0.00052 0.00037 0.00000 0.00042 -0.01130 D12 2.16548 0.00765 0.05971 0.00000 0.05852 2.22400 D13 -2.05600 0.01429 0.12051 0.00000 0.11919 -1.93681 D14 -2.17933 -0.00718 -0.05959 0.00000 -0.05842 -2.23775 D15 -0.00213 -0.00005 -0.00026 0.00000 -0.00032 -0.00245 D16 2.05957 0.00659 0.06055 0.00000 0.06035 2.11992 D17 2.05323 -0.00946 -0.10073 0.00000 -0.09910 1.95413 D18 -2.05275 -0.00234 -0.04140 0.00000 -0.04101 -2.09376 D19 0.00895 0.00431 0.01941 0.00000 0.01967 0.02862 D20 0.92037 -0.01071 -0.06590 0.00000 -0.06472 0.85565 D21 -1.26240 0.00166 0.00608 0.00000 0.00476 -1.25764 D22 2.95479 -0.00387 -0.03228 0.00000 -0.03323 2.92156 D23 0.03819 0.01220 0.05957 0.00000 0.05799 0.09617 D24 -3.13063 0.00313 0.02110 0.00000 0.01984 -3.11079 D25 -2.12255 0.00640 0.01860 0.00000 0.01783 -2.10471 D26 0.99182 -0.00267 -0.01988 0.00000 -0.02032 0.97150 D27 2.17044 0.00555 0.01241 0.00000 0.01580 2.18625 D28 -0.99837 -0.00352 -0.02607 0.00000 -0.02235 -1.02072 D29 0.89527 0.00333 0.01736 0.00000 0.01628 0.91156 D30 -1.26376 0.01068 0.08004 0.00000 0.07663 -1.18714 D31 2.97958 0.00878 0.06205 0.00000 0.06158 3.04116 D32 -0.02856 -0.01264 -0.05992 0.00000 -0.05786 -0.08642 D33 3.12083 -0.00740 -0.03396 0.00000 -0.03269 3.08815 D34 -3.14145 -0.00312 -0.01941 0.00000 -0.01805 3.12368 D35 0.00794 0.00212 0.00654 0.00000 0.00712 0.01506 D36 -0.01047 -0.00056 -0.00538 0.00000 -0.00445 -0.01492 D37 -3.13027 0.00503 0.02584 0.00000 0.02539 -3.10488 D38 3.12365 -0.00559 -0.03024 0.00000 -0.02858 3.09507 D39 0.00386 0.00001 0.00098 0.00000 0.00126 0.00511 D40 0.49125 -0.00667 -0.01894 0.00000 -0.02072 0.47053 D41 2.82878 -0.00296 -0.01295 0.00000 -0.01461 2.81417 D42 -1.40871 -0.00302 -0.01364 0.00000 -0.01436 -1.42308 D43 -0.08791 -0.00378 -0.03196 0.00000 -0.03082 -0.11874 D44 -2.43563 -0.00174 -0.02164 0.00000 -0.02007 -2.45569 D45 1.80030 -0.00289 -0.02649 0.00000 -0.02590 1.77440 D46 1.52613 0.00537 0.00837 0.00000 0.00897 1.53510 D47 -1.64937 0.00631 -0.02246 0.00000 -0.01829 -1.66766 D48 -3.08608 0.01151 0.09036 0.00000 0.08812 -2.99796 D49 0.02161 0.01245 0.05953 0.00000 0.06086 0.08247 D50 -0.02325 -0.00338 -0.03449 0.00000 -0.03374 -0.05700 D51 3.08443 -0.00245 -0.06531 0.00000 -0.06100 3.02343 D52 -1.47224 0.00632 0.02466 0.00000 0.02757 -1.44466 D53 0.02625 0.00538 0.04642 0.00000 0.04632 0.07257 D54 3.10492 -0.00660 -0.05343 0.00000 -0.05239 3.05253 D55 0.01035 0.00015 0.00849 0.00000 0.00815 0.01851 D56 3.07072 -0.00096 -0.04512 0.00000 -0.04221 3.02851 D57 -3.09315 -0.00048 0.04358 0.00000 0.04039 -3.05276 D58 -0.03279 -0.00159 -0.01003 0.00000 -0.00997 -0.04276 D59 -1.67167 -0.00686 -0.01893 0.00000 -0.01693 -1.68860 D60 3.07792 -0.01170 -0.09341 0.00000 -0.09218 2.98574 D61 0.00566 0.00320 0.02015 0.00000 0.02006 0.02572 D62 1.54221 -0.00631 0.02816 0.00000 0.02641 1.56862 D63 0.00861 -0.01115 -0.04633 0.00000 -0.04884 -0.04023 D64 -3.06365 0.00375 0.06723 0.00000 0.06340 -3.00025 D65 1.48123 -0.00688 -0.02428 0.00000 -0.02640 1.45484 D66 -0.02031 -0.00529 -0.04188 0.00000 -0.04128 -0.06159 D67 -3.10618 0.00637 0.04921 0.00000 0.04615 -3.06004 Item Value Threshold Converged? Maximum Force 0.107113 0.000450 NO RMS Force 0.014650 0.000300 NO Maximum Displacement 0.381666 0.001800 NO RMS Displacement 0.090125 0.001200 NO Predicted change in Energy=-4.520257D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665589 0.452337 0.607308 2 6 0 2.003903 -0.158676 0.389529 3 6 0 2.019767 -1.677061 0.419137 4 6 0 0.692433 -2.290330 0.676650 5 6 0 -0.497420 -1.645839 0.775947 6 6 0 -0.515219 -0.217462 0.730892 7 1 0 0.680498 1.556531 0.618420 8 1 0 2.492430 0.224660 -0.553251 9 1 0 2.518211 -2.067244 -0.517663 10 1 0 0.713282 -3.396312 0.728235 11 1 0 -1.450123 -2.178306 0.920596 12 1 0 -1.481761 0.296701 0.847637 13 1 0 2.581800 -2.123626 1.364365 14 1 0 2.607878 0.240545 1.340093 15 6 0 2.465362 0.352023 2.888372 16 6 0 1.008464 -0.162508 2.691629 17 6 0 1.044602 -1.556646 2.720589 18 6 0 2.541892 -1.959441 2.966862 19 1 0 0.177161 0.537293 2.620197 20 1 0 0.247232 -2.300016 2.713892 21 8 0 2.966447 1.480813 3.069937 22 8 0 3.129327 -3.029576 3.218316 23 8 0 3.326173 -0.781187 3.107753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487229 0.000000 3 C 2.530522 1.518756 0.000000 4 C 2.743675 2.519194 1.484664 0.000000 5 C 2.404865 2.935574 2.542542 1.356827 0.000000 6 C 1.363162 2.542825 2.941729 2.399614 1.429199 7 H 1.104351 2.178470 3.505634 3.847320 3.415770 8 H 2.176254 1.128910 2.187576 3.328336 3.768917 9 H 3.323561 2.174888 1.130612 2.193083 3.308329 10 H 3.850844 3.501815 2.181346 1.107381 2.128904 11 H 3.390379 4.036240 3.541588 2.159306 1.100948 12 H 2.166355 3.545009 4.042282 3.383649 2.178882 13 H 3.298573 2.268325 1.186911 2.017535 3.171137 14 H 2.086700 1.194879 2.207090 3.242593 3.676898 15 C 2.907318 2.591906 3.226896 3.875180 4.151129 16 C 2.199999 2.508103 2.912185 2.947480 2.852683 17 C 2.940343 2.882433 2.502424 2.200000 2.483429 18 C 3.860659 3.189802 2.615962 2.962272 3.759771 19 H 2.073041 2.966014 3.625358 3.469629 2.936389 20 H 3.491155 3.615784 2.965780 2.085342 2.176714 21 O 3.523670 3.286184 4.230262 5.012034 5.199685 22 O 5.001108 4.184576 3.300882 3.597917 4.586196 23 O 3.853896 3.086205 3.120567 3.889005 4.561229 6 7 8 9 10 6 C 0.000000 7 H 2.142298 0.000000 8 H 3.300067 2.535704 0.000000 9 H 3.765936 4.218960 2.292325 0.000000 10 H 3.407977 4.954169 4.233085 2.564459 0.000000 11 H 2.180584 4.310437 4.846668 4.222392 2.490153 12 H 1.100998 2.512981 4.214484 4.842732 4.297768 13 H 3.691378 4.208912 3.033098 1.883945 2.348563 14 H 3.214752 2.442832 1.896927 2.963981 4.146153 15 C 3.723291 3.128780 3.444085 4.178124 4.667546 16 C 2.483771 2.713090 3.589053 4.025780 3.794672 17 C 2.861004 3.774064 3.998410 3.594232 2.731962 18 C 4.168930 4.619744 4.142939 3.486272 3.227981 19 H 2.149073 2.302022 3.940683 4.702158 4.397748 20 H 2.975004 4.410406 4.699906 3.956573 2.315578 21 O 4.525181 3.352795 3.863950 5.065619 5.860603 22 O 5.232397 5.812797 5.021992 3.906031 3.488878 23 O 4.552312 4.319874 3.887133 3.930697 4.396382 11 12 13 14 15 11 H 0.000000 12 H 2.476284 0.000000 13 H 4.056639 4.757890 0.000000 14 H 4.742804 4.119565 2.364439 0.000000 15 C 5.060211 4.443809 2.909466 1.558816 0.000000 16 C 3.639320 3.132476 2.843061 2.132423 1.557563 17 C 3.138485 3.650390 2.126920 2.753088 2.385315 18 C 4.491246 5.076522 1.611381 2.736909 2.314063 19 H 3.593212 2.439646 3.799985 2.763170 2.311300 20 H 2.472193 3.635280 2.702321 3.730203 3.461770 21 O 6.124942 5.111486 4.006110 2.158518 1.248287 22 O 5.193798 6.160062 2.134869 3.807009 3.461925 23 O 5.435863 5.420904 2.322851 2.164372 1.439893 16 17 18 19 20 16 C 0.000000 17 C 1.394906 0.000000 18 C 2.378260 1.569960 0.000000 19 H 1.088985 2.268724 3.456271 0.000000 20 H 2.269120 1.090157 2.333548 2.839720 0.000000 21 O 2.584051 3.611328 3.467885 2.978693 4.670713 22 O 3.604932 2.600641 1.246393 4.668574 3.015489 23 O 2.434686 2.440656 1.422403 3.448533 3.455697 21 22 23 21 O 0.000000 22 O 4.515767 0.000000 23 O 2.290738 2.259695 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 1.493343 1.370242 0.324362 2 6 0 0.641609 0.725796 1.359296 3 6 0 0.666623 -0.792687 1.345054 4 6 0 1.529593 -1.372917 0.285411 5 6 0 2.344391 -0.696595 -0.562924 6 6 0 2.334221 0.732355 -0.538329 7 1 0 1.433863 2.472986 0.327118 8 1 0 0.869270 1.116435 2.393709 9 1 0 0.911550 -1.175461 2.380321 10 1 0 1.521248 -2.479934 0.258277 11 1 0 2.993330 -1.204358 -1.293090 12 1 0 2.972994 1.271548 -1.254874 13 1 0 -0.357773 -1.277089 0.991891 14 1 0 -0.449455 1.085257 1.030504 15 6 0 -1.351640 1.165065 -0.238195 16 6 0 -0.098754 0.697753 -1.036880 17 6 0 -0.093315 -0.697143 -1.037275 18 6 0 -1.375041 -1.148843 -0.251197 19 1 0 0.552772 1.422871 -1.522272 20 1 0 0.543890 -1.416682 -1.551740 21 8 0 -1.891872 2.274330 -0.048724 22 8 0 -1.944711 -2.241109 -0.061654 23 8 0 -2.105649 0.002564 0.153407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2449670 0.9072892 0.6672927 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.1326474177 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.526977432335E-01 A.U. after 14 cycles Convg = 0.7603D-08 -V/T = 1.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008828736 0.010248221 -0.034779252 2 6 0.009115489 -0.000471156 0.003409702 3 6 0.003177899 -0.005849703 -0.002744463 4 6 -0.008133385 -0.020174949 -0.038224840 5 6 -0.007929320 0.003670301 -0.025489040 6 6 -0.001719991 -0.000206855 -0.024331347 7 1 -0.000833150 0.000705863 -0.001511262 8 1 -0.003709498 -0.000945149 0.007206781 9 1 -0.005565453 -0.000196879 0.007420558 10 1 0.000251735 0.000360951 -0.000701525 11 1 0.001587247 -0.000843076 0.000054932 12 1 0.001929009 0.001312919 -0.000743977 13 1 0.011925381 0.012534444 -0.056817244 14 1 0.006472554 -0.008192957 -0.064603471 15 6 -0.004951523 0.012911423 0.048362190 16 6 0.042279978 -0.034021185 0.052837736 17 6 0.045974199 0.040357644 0.057312862 18 6 -0.008460187 -0.009139371 0.042319810 19 1 0.001098018 0.002268462 0.025909465 20 1 0.003430280 -0.000468198 0.023903189 21 8 -0.021460354 -0.051592403 -0.005609609 22 8 -0.025237500 0.042154847 -0.007412688 23 8 -0.030412693 0.005576806 -0.005768507 ------------------------------------------------------------------- Cartesian Forces: Max 0.064603471 RMS 0.023431721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.056084053 RMS 0.013566758 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 --- 0.00856 0.00969 0.01255 0.01641 0.01774 Eigenvalues --- 0.01975 0.02022 0.02196 0.02213 0.02261 Eigenvalues --- 0.02512 0.02700 0.03044 0.03595 0.03633 Eigenvalues --- 0.04290 0.04910 0.05970 0.06220 0.07949 Eigenvalues --- 0.08887 0.10646 0.11981 0.12519 0.15338 Eigenvalues --- 0.15840 0.15962 0.15972 0.15987 0.15988 Eigenvalues --- 0.16406 0.17003 0.17534 0.18086 0.19485 Eigenvalues --- 0.19777 0.20727 0.21942 0.26018 0.28221 Eigenvalues --- 0.29090 0.29534 0.31007 0.31012 0.32164 Eigenvalues --- 0.33555 0.33558 0.33680 0.33684 0.33745 Eigenvalues --- 0.34526 0.34864 0.36435 0.38161 0.41585 Eigenvalues --- 0.42696 0.50144 0.53822 0.56727 0.96933 Eigenvalues --- 1.019961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.67123047D-02 EMin= 8.55923942D-03 Quartic linear search produced a step of 0.28938. Iteration 1 RMS(Cart)= 0.06114912 RMS(Int)= 0.00657192 Iteration 2 RMS(Cart)= 0.00869287 RMS(Int)= 0.00141792 Iteration 3 RMS(Cart)= 0.00003528 RMS(Int)= 0.00141776 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00141776 Iteration 1 RMS(Cart)= 0.00053398 RMS(Int)= 0.00023265 Iteration 2 RMS(Cart)= 0.00018660 RMS(Int)= 0.00025768 Iteration 3 RMS(Cart)= 0.00006628 RMS(Int)= 0.00027671 Iteration 4 RMS(Cart)= 0.00002408 RMS(Int)= 0.00028449 Iteration 5 RMS(Cart)= 0.00000900 RMS(Int)= 0.00028742 Iteration 6 RMS(Cart)= 0.00000348 RMS(Int)= 0.00028851 Iteration 7 RMS(Cart)= 0.00000139 RMS(Int)= 0.00028892 Iteration 8 RMS(Cart)= 0.00000057 RMS(Int)= 0.00028908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81046 0.00968 0.00461 0.00386 0.00984 2.82030 R2 2.57600 -0.00422 0.01038 -0.01104 0.00001 2.57602 R3 2.08692 0.00068 0.00118 0.00174 0.00292 2.08984 R4 4.15740 0.05177 0.00000 0.00000 0.00000 4.15740 R5 3.91748 0.02659 0.02231 0.10968 0.13476 4.05224 R6 2.87003 -0.00614 0.00247 -0.02160 -0.01799 2.85204 R7 2.13333 -0.00794 0.00123 -0.02361 -0.02239 2.11094 R8 2.25799 -0.01695 0.03260 -0.06932 -0.03462 2.22337 R9 2.80561 0.01210 0.01557 0.00968 0.02692 2.83253 R10 2.13655 -0.00853 0.00185 -0.02540 -0.02355 2.11300 R11 2.24294 -0.01475 0.02990 -0.06008 -0.02917 2.21377 R12 2.56403 0.00341 0.00515 0.00438 0.00956 2.57359 R13 2.09265 -0.00039 0.00228 -0.00134 0.00094 2.09359 R14 4.15740 0.05509 0.00000 0.00000 0.00000 4.15740 R15 3.94073 0.02497 0.00757 0.09625 0.10841 4.04914 R16 2.70079 -0.00297 -0.00437 -0.01286 -0.01650 2.68430 R17 2.08049 -0.00096 0.00034 -0.00267 -0.00233 2.07816 R18 2.08058 -0.00116 0.00037 -0.00323 -0.00286 2.07773 R19 3.04507 0.03849 0.10196 0.14240 0.24503 3.29010 R20 2.94573 0.04287 0.11276 0.14719 0.26079 3.20653 R21 2.94337 -0.04315 0.01381 -0.10755 -0.09544 2.84793 R22 2.35892 -0.05608 0.01158 -0.06041 -0.04884 2.31008 R23 2.72100 -0.03395 0.01188 -0.07828 -0.06663 2.65437 R24 2.63599 -0.02942 0.01116 -0.04507 -0.03518 2.60081 R25 2.05788 -0.00487 -0.00113 -0.00725 -0.00893 2.04895 R26 2.96679 -0.04655 0.01990 -0.11797 -0.09942 2.86737 R27 2.06010 -0.00616 -0.00271 -0.00996 -0.01359 2.04651 R28 2.35534 -0.04958 0.01088 -0.05353 -0.04265 2.31269 R29 2.68795 -0.02747 0.00427 -0.06295 -0.05936 2.62859 A1 2.20297 0.00253 0.01065 0.01028 0.01480 2.21777 A2 1.98243 -0.00078 -0.00623 -0.00435 -0.01225 1.97018 A3 2.09679 -0.00220 -0.00470 -0.01162 -0.01798 2.07881 A4 2.00125 -0.00161 -0.00835 -0.00656 -0.01781 1.98345 A5 1.95217 -0.00379 0.01377 -0.00711 0.00733 1.95950 A6 1.77328 0.00812 -0.01919 0.00504 -0.01289 1.76038 A7 1.92969 0.00515 0.00574 0.02548 0.03172 1.96141 A8 1.88940 -0.00275 0.00037 0.00712 0.00784 1.89724 A9 1.90941 -0.00543 0.00683 -0.02750 -0.02165 1.88776 A10 1.98998 -0.00137 -0.00232 -0.01066 -0.01516 1.97482 A11 1.91078 0.00600 0.00225 0.03152 0.03426 1.94505 A12 1.97863 -0.00650 0.00605 -0.01470 -0.00972 1.96891 A13 1.97720 -0.00448 0.01251 -0.00889 0.00392 1.98112 A14 1.70097 0.00975 -0.02889 0.02633 -0.00085 1.70012 A15 1.89785 -0.00398 0.00961 -0.02805 -0.01863 1.87922 A16 2.21492 -0.00071 0.00698 0.00428 0.00512 2.22004 A17 1.98646 -0.00027 -0.00247 -0.00740 -0.01092 1.97553 A18 2.08002 0.00044 -0.00494 -0.00402 -0.01013 2.06989 A19 2.07526 -0.00061 -0.00588 -0.00860 -0.01753 2.05773 A20 2.13974 -0.00124 0.00249 -0.00375 -0.00083 2.13891 A21 2.06773 0.00171 0.00326 0.01067 0.01449 2.08222 A22 2.07504 -0.00001 -0.00283 -0.01096 -0.01611 2.05893 A23 2.14194 -0.00215 0.00136 -0.00595 -0.00429 2.13765 A24 2.06499 0.00197 0.00118 0.01436 0.01570 2.08068 A25 2.40673 0.00299 -0.01139 -0.02694 -0.03737 2.36936 A26 2.44625 0.00014 -0.01616 -0.04541 -0.05944 2.38682 A27 1.50719 -0.00331 0.00158 0.00589 0.00531 1.51250 A28 1.74410 0.00042 0.01549 0.01555 0.03212 1.77622 A29 1.61120 0.00438 0.01134 0.00242 0.01405 1.62525 A30 2.33584 0.00203 -0.00407 0.00027 -0.00538 2.33046 A31 1.89489 0.00149 0.00214 0.01245 0.01475 1.90965 A32 2.03704 -0.00362 -0.00184 -0.01731 -0.02070 2.01633 A33 1.87896 -0.00054 -0.00368 -0.00640 -0.01034 1.86862 A34 2.10603 -0.00544 -0.00263 -0.02330 -0.02820 2.07783 A35 2.29615 0.00588 0.00590 0.02332 0.02595 2.32210 A36 1.85916 0.00138 0.00128 -0.00226 -0.00057 1.85860 A37 2.29487 0.00532 0.00129 0.02417 0.02139 2.31626 A38 2.12185 -0.00682 -0.00387 -0.03369 -0.04002 2.08183 A39 1.46436 -0.00386 0.00111 -0.00791 -0.00774 1.45661 A40 1.67245 0.00103 0.01500 0.02342 0.03869 1.71114 A41 1.74087 0.00412 0.00964 0.00267 0.01170 1.75256 A42 2.34819 -0.00001 0.00292 -0.00985 -0.00794 2.34025 A43 1.90590 0.00009 -0.00136 0.01055 0.00885 1.91475 A44 2.01680 -0.00018 -0.00459 -0.00419 -0.00972 2.00708 A45 1.88305 -0.00234 0.00092 -0.01351 -0.01291 1.87013 D1 -0.08460 -0.01180 -0.01743 -0.14673 -0.16365 -0.24825 D2 2.13038 -0.00933 -0.00450 -0.12313 -0.12828 2.00210 D3 -2.11784 -0.01278 -0.00063 -0.15532 -0.15731 -2.27515 D4 3.10537 -0.00064 -0.00654 -0.00898 -0.01454 3.09083 D5 -0.96284 0.00184 0.00639 0.01462 0.02083 -0.94201 D6 1.07213 -0.00162 0.01026 -0.01756 -0.00820 1.06393 D7 0.10176 0.01219 0.01886 0.15293 0.17119 0.27295 D8 -3.09387 0.00812 0.00982 0.09714 0.10738 -2.98649 D9 -3.09110 0.00041 0.00732 0.00718 0.01407 -3.07703 D10 -0.00354 -0.00366 -0.00173 -0.04862 -0.04975 -0.05329 D11 -0.01130 -0.00001 0.00012 -0.00009 -0.00028 -0.01158 D12 2.22400 -0.00212 0.01693 0.00593 0.02196 2.24596 D13 -1.93681 -0.00732 0.03449 -0.01728 0.01605 -1.92076 D14 -2.23775 0.00206 -0.01691 -0.00700 -0.02321 -2.26096 D15 -0.00245 -0.00004 -0.00009 -0.00098 -0.00096 -0.00342 D16 2.11992 -0.00524 0.01746 -0.02419 -0.00688 2.11305 D17 1.95413 0.00735 -0.02868 0.00702 -0.02084 1.93329 D18 -2.09376 0.00524 -0.01187 0.01304 0.00140 -2.09236 D19 0.02862 0.00004 0.00569 -0.01017 -0.00451 0.02411 D20 0.85565 0.00243 -0.01873 -0.00775 -0.02783 0.82782 D21 -1.25764 0.00133 0.00138 -0.00595 -0.00443 -1.26207 D22 2.92156 -0.00005 -0.00962 -0.02493 -0.03469 2.88687 D23 0.09617 0.01184 0.01678 0.14751 0.16342 0.25960 D24 -3.11079 0.00183 0.00574 0.01717 0.02278 -3.08801 D25 -2.10471 0.00855 0.00516 0.12051 0.12533 -1.97939 D26 0.97150 -0.00146 -0.00588 -0.00983 -0.01532 0.95618 D27 2.18625 0.00943 0.00457 0.14151 0.14569 2.33193 D28 -1.02072 -0.00058 -0.00647 0.01116 0.00504 -1.01568 D29 0.91156 0.00196 0.00471 0.04894 0.05273 0.96428 D30 -1.18714 0.00055 0.02217 0.05208 0.07454 -1.11260 D31 3.04116 0.00240 0.01782 0.05915 0.07655 3.11771 D32 -0.08642 -0.01253 -0.01674 -0.15314 -0.16872 -0.25513 D33 3.08815 -0.00752 -0.00946 -0.09262 -0.10114 2.98701 D34 3.12368 -0.00202 -0.00522 -0.01647 -0.02138 3.10230 D35 0.01506 0.00300 0.00206 0.04405 0.04620 0.06126 D36 -0.01492 0.00030 -0.00129 -0.00073 -0.00102 -0.01594 D37 -3.10488 0.00431 0.00735 0.05317 0.06123 -3.04365 D38 3.09507 -0.00456 -0.00827 -0.05899 -0.06660 3.02847 D39 0.00511 -0.00055 0.00036 -0.00508 -0.00435 0.00076 D40 0.47053 -0.00381 -0.00600 -0.02618 -0.03223 0.43830 D41 2.81417 -0.00402 -0.00423 -0.03756 -0.04213 2.77204 D42 -1.42308 -0.00311 -0.00416 -0.03560 -0.03941 -1.46249 D43 -0.11874 0.00335 -0.00892 0.01311 0.00373 -0.11501 D44 -2.45569 0.00185 -0.00581 0.01052 0.00494 -2.45076 D45 1.77440 0.00454 -0.00750 0.02559 0.01799 1.79239 D46 1.53510 0.00415 0.00259 0.00955 0.01176 1.54686 D47 -1.66766 0.00302 -0.00529 -0.08426 -0.08667 -1.75432 D48 -2.99796 0.00177 0.02550 0.03688 0.06077 -2.93719 D49 0.08247 0.00064 0.01761 -0.05693 -0.03766 0.04482 D50 -0.05700 0.00071 -0.00977 0.00572 -0.00418 -0.06118 D51 3.02343 -0.00042 -0.01765 -0.08808 -0.10261 2.92082 D52 -1.44466 0.00078 0.00798 -0.01810 -0.00805 -1.45271 D53 0.07257 -0.00121 0.01341 -0.01079 0.00284 0.07541 D54 3.05253 -0.00144 -0.01516 -0.03431 -0.04802 3.00451 D55 0.01851 -0.00008 0.00236 0.00074 0.00324 0.02174 D56 3.02851 -0.00183 -0.01221 -0.10802 -0.12104 2.90747 D57 -3.05276 0.00181 0.01169 0.11107 0.12417 -2.92859 D58 -0.04276 0.00006 -0.00289 0.00231 -0.00010 -0.04286 D59 -1.68860 -0.00370 -0.00490 -0.00692 -0.01091 -1.69952 D60 2.98574 -0.00137 -0.02668 -0.03274 -0.05791 2.92783 D61 0.02572 -0.00064 0.00581 -0.00736 -0.00165 0.02407 D62 1.56862 -0.00320 0.00764 0.08363 0.08831 1.65692 D63 -0.04023 -0.00087 -0.01413 0.05781 0.04131 0.00108 D64 -3.00025 -0.00014 0.01835 0.08320 0.09757 -2.90268 D65 1.45484 -0.00151 -0.00764 0.00556 -0.00325 1.45158 D66 -0.06159 0.00120 -0.01195 0.01150 -0.00037 -0.06197 D67 -3.06004 0.00177 0.01335 0.03254 0.04430 -3.01574 Item Value Threshold Converged? Maximum Force 0.056084 0.000450 NO RMS Force 0.011132 0.000300 NO Maximum Displacement 0.212627 0.001800 NO RMS Displacement 0.062618 0.001200 NO Predicted change in Energy=-4.538314D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667441 0.427271 0.636249 2 6 0 2.001662 -0.169135 0.333730 3 6 0 2.010806 -1.678061 0.362885 4 6 0 0.676764 -2.268879 0.706397 5 6 0 -0.528985 -1.635715 0.705595 6 6 0 -0.534180 -0.216034 0.658548 7 1 0 0.686384 1.532706 0.661971 8 1 0 2.445433 0.240816 -0.605864 9 1 0 2.459803 -2.102202 -0.569191 10 1 0 0.695278 -3.374086 0.781020 11 1 0 -1.479796 -2.173513 0.832508 12 1 0 -1.489462 0.320454 0.750661 13 1 0 2.606863 -2.111102 1.273680 14 1 0 2.633937 0.229622 1.242307 15 6 0 2.454223 0.322870 2.927005 16 6 0 1.048839 -0.178897 2.716416 17 6 0 1.102704 -1.553879 2.742901 18 6 0 2.551129 -1.923215 3.003660 19 1 0 0.228672 0.530101 2.732714 20 1 0 0.338914 -2.317569 2.821745 21 8 0 2.927852 1.423819 3.167737 22 8 0 3.123760 -2.961355 3.307146 23 8 0 3.309889 -0.767343 3.155621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492436 0.000000 3 C 2.512325 1.509235 0.000000 4 C 2.697078 2.510610 1.498911 0.000000 5 C 2.385823 2.948442 2.563158 1.361884 0.000000 6 C 1.363169 2.556991 2.949897 2.383872 1.420469 7 H 1.105896 2.175767 3.486053 3.801857 3.393805 8 H 2.176894 1.117063 2.193049 3.338980 3.753459 9 H 3.326241 2.182180 1.118150 2.198667 3.282612 10 H 3.804215 3.489760 2.186768 1.107879 2.127544 11 H 3.378346 4.048069 3.556729 2.162348 1.099717 12 H 2.162575 3.549856 4.049236 3.376262 2.179712 13 H 3.257455 2.240761 1.171476 2.017916 3.222150 14 H 2.067240 1.176559 2.191102 3.218732 3.711012 15 C 2.907070 2.678050 3.282538 3.848067 4.203599 16 C 2.200000 2.566156 2.951606 2.923464 2.941980 17 C 2.924447 2.920573 2.550402 2.200000 2.611460 18 C 3.831149 3.241486 2.706611 2.984987 3.853682 19 H 2.144355 3.063911 3.697035 3.484399 3.061701 20 H 3.523985 3.683846 3.041412 2.142711 2.386685 21 O 3.537089 3.380373 4.281335 4.976104 5.231884 22 O 4.964875 4.230461 3.399145 3.637473 4.676316 23 O 3.841467 3.167393 3.211915 3.897006 4.636124 6 7 8 9 10 6 C 0.000000 7 H 2.132576 0.000000 8 H 3.268875 2.524013 0.000000 9 H 3.745518 4.227686 2.343349 0.000000 10 H 3.391144 4.908244 4.249001 2.560139 0.000000 11 H 2.180866 4.296217 4.827559 4.182140 2.484950 12 H 1.099486 2.492334 4.162920 4.817465 4.292277 13 H 3.719653 4.164104 3.015006 1.848751 2.343502 14 H 3.252130 2.414080 1.857794 2.957913 4.117997 15 C 3.790365 3.117585 3.533833 4.254925 4.622404 16 C 2.596565 2.698462 3.628247 4.060189 3.752332 17 C 2.968795 3.745744 4.029650 3.621096 2.707052 18 C 4.234755 4.572108 4.209853 3.578497 3.238725 19 H 2.332558 2.345782 4.017937 4.775934 4.389705 20 H 3.139771 4.428315 4.767731 4.005372 2.325464 21 O 4.579390 3.363762 3.984004 5.159120 5.805231 22 O 5.285109 5.756243 5.101537 4.025540 3.528340 23 O 4.616945 4.288507 3.989039 4.047063 4.389765 11 12 13 14 15 11 H 0.000000 12 H 2.495329 0.000000 13 H 4.110877 4.792274 0.000000 14 H 4.781819 4.153600 2.341090 0.000000 15 C 5.108361 4.504346 2.946353 1.696820 0.000000 16 C 3.731166 3.249080 2.870947 2.202820 1.507057 17 C 3.271522 3.768484 2.175225 2.788787 2.320061 18 C 4.585293 5.141638 1.741045 2.782790 2.249480 19 H 3.720104 2.631439 3.841943 2.845505 2.243607 20 H 2.699171 3.819885 2.753675 3.774909 3.384897 21 O 6.149915 5.154836 4.023201 2.284682 1.222443 22 O 5.285571 6.211901 2.263868 3.832208 3.373265 23 O 5.505929 5.477309 2.416948 2.260888 1.404633 16 17 18 19 20 16 C 0.000000 17 C 1.376291 0.000000 18 C 2.319920 1.517347 0.000000 19 H 1.084259 2.259869 3.389097 0.000000 20 H 2.255882 1.082965 2.254441 2.851193 0.000000 21 O 2.510593 3.518286 3.372162 2.876378 4.562926 22 O 3.520842 2.526663 1.223824 4.571846 2.899214 23 O 2.377292 2.379211 1.390989 3.369883 3.367695 21 22 23 21 O 0.000000 22 O 4.391761 0.000000 23 O 2.224250 2.207101 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 1.493634 1.338346 0.271658 2 6 0 0.737155 0.705711 1.391871 3 6 0 0.763082 -0.803038 1.363695 4 6 0 1.532911 -1.357579 0.203271 5 6 0 2.398707 -0.687020 -0.606343 6 6 0 2.385072 0.732725 -0.563082 7 1 0 1.423932 2.442039 0.274972 8 1 0 1.031809 1.117646 2.387521 9 1 0 1.077754 -1.224955 2.350218 10 1 0 1.507181 -2.463943 0.151397 11 1 0 3.031182 -1.196860 -1.347568 12 1 0 3.007086 1.297223 -1.272525 13 1 0 -0.276433 -1.270139 1.092436 14 1 0 -0.356380 1.068779 1.153851 15 6 0 -1.366693 1.138637 -0.207614 16 6 0 -0.172735 0.684852 -1.007467 17 6 0 -0.182560 -0.691394 -1.002282 18 6 0 -1.411883 -1.110367 -0.217702 19 1 0 0.395141 1.418819 -1.568205 20 1 0 0.352647 -1.432017 -1.583527 21 8 0 -1.916217 2.219902 -0.055115 22 8 0 -2.002452 -2.171007 -0.062724 23 8 0 -2.113088 0.018376 0.193514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2832298 0.8781314 0.6630210 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.1688230156 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.846055623867E-02 A.U. after 14 cycles Convg = 0.5773D-08 -V/T = 1.0002 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 -0.004555522 0.018140961 -0.038119068 2 6 0.002662145 0.004696345 0.016897719 3 6 -0.006764259 -0.012211977 0.012775709 4 6 -0.003479817 -0.020609241 -0.040422078 5 6 0.001035388 -0.001167177 -0.011063797 6 6 0.001568241 0.001438209 -0.010066891 7 1 -0.000192183 0.000516103 0.001133616 8 1 -0.002480666 -0.000620778 -0.000436215 9 1 -0.004303554 -0.000573348 -0.000006635 10 1 0.000709455 0.000858101 0.001371040 11 1 0.001197922 -0.000917387 -0.000033291 12 1 0.000980903 0.001184262 -0.000469399 13 1 0.012478110 0.010224163 -0.042645730 14 1 0.007676028 -0.006606452 -0.046677419 15 6 -0.009739163 0.012138192 0.037969649 16 6 0.008853131 -0.010128815 0.032256521 17 6 0.012746724 0.012762633 0.038872810 18 6 -0.013534842 -0.015170483 0.032124753 19 1 -0.005607290 0.000938927 0.015661845 20 1 -0.005240284 -0.001633341 0.013856989 21 8 0.000457729 0.002859120 -0.004214962 22 8 -0.002307483 -0.003786393 -0.003725010 23 8 0.007839290 0.007668374 -0.005040156 ------------------------------------------------------------------- Cartesian Forces: Max 0.046677419 RMS 0.015258559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031633760 RMS 0.006685867 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= -4.42D-02 DEPred=-4.54D-02 R= 9.75D-01 SS= 1.41D+00 RLast= 7.37D-01 DXNew= 8.4853D-01 2.2103D+00 Trust test= 9.75D-01 RLast= 7.37D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00962 0.01043 0.01328 0.01702 0.01878 Eigenvalues --- 0.02051 0.02209 0.02227 0.02308 0.02390 Eigenvalues --- 0.02534 0.02726 0.03028 0.03558 0.03904 Eigenvalues --- 0.04317 0.04967 0.06040 0.06170 0.08019 Eigenvalues --- 0.08172 0.09803 0.10727 0.12006 0.12401 Eigenvalues --- 0.15153 0.15713 0.15723 0.15755 0.15897 Eigenvalues --- 0.15964 0.16895 0.17416 0.17877 0.19667 Eigenvalues --- 0.19824 0.21478 0.21552 0.26728 0.28004 Eigenvalues --- 0.29150 0.30646 0.31008 0.31138 0.32129 Eigenvalues --- 0.33556 0.33559 0.33621 0.33680 0.33684 Eigenvalues --- 0.34384 0.34629 0.36751 0.38268 0.41929 Eigenvalues --- 0.44035 0.53176 0.55084 0.57203 0.96933 Eigenvalues --- 1.072321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.81613750D-02 EMin= 9.61788985D-03 Quartic linear search produced a step of 0.51816. Iteration 1 RMS(Cart)= 0.05419324 RMS(Int)= 0.01133630 Iteration 2 RMS(Cart)= 0.01374388 RMS(Int)= 0.00187218 Iteration 3 RMS(Cart)= 0.00008939 RMS(Int)= 0.00187151 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00187151 Iteration 1 RMS(Cart)= 0.00065842 RMS(Int)= 0.00026989 Iteration 2 RMS(Cart)= 0.00022510 RMS(Int)= 0.00029865 Iteration 3 RMS(Cart)= 0.00007863 RMS(Int)= 0.00032014 Iteration 4 RMS(Cart)= 0.00002828 RMS(Int)= 0.00032881 Iteration 5 RMS(Cart)= 0.00001053 RMS(Int)= 0.00033205 Iteration 6 RMS(Cart)= 0.00000408 RMS(Int)= 0.00033325 Iteration 7 RMS(Cart)= 0.00000163 RMS(Int)= 0.00033370 Iteration 8 RMS(Cart)= 0.00000067 RMS(Int)= 0.00033388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82030 0.00386 0.00510 -0.00797 -0.00146 2.81884 R2 2.57602 -0.00030 0.00001 0.00301 0.00412 2.58014 R3 2.08984 0.00054 0.00151 0.00217 0.00368 2.09352 R4 4.15740 0.02947 0.00000 0.00000 0.00000 4.15740 R5 4.05224 0.02114 0.06983 0.11295 0.18602 4.23827 R6 2.85204 0.00875 -0.00932 0.01385 0.00413 2.85617 R7 2.11094 -0.00085 -0.01160 -0.00008 -0.01168 2.09926 R8 2.22337 -0.01123 -0.01794 -0.04963 -0.06542 2.15796 R9 2.83253 0.00015 0.01395 -0.01805 -0.00295 2.82958 R10 2.11300 -0.00151 -0.01220 -0.00231 -0.01452 2.09848 R11 2.21377 -0.01094 -0.01511 -0.04795 -0.06192 2.15185 R12 2.57359 0.00069 0.00495 0.00214 0.00716 2.58075 R13 2.09359 -0.00075 0.00049 -0.00198 -0.00149 2.09209 R14 4.15740 0.03163 0.00000 0.00000 0.00000 4.15740 R15 4.04914 0.02127 0.05617 0.10523 0.16566 4.21479 R16 2.68430 0.00745 -0.00855 0.01943 0.01213 2.69643 R17 2.07816 -0.00059 -0.00121 -0.00177 -0.00297 2.07519 R18 2.07773 -0.00031 -0.00148 -0.00065 -0.00213 2.07559 R19 3.29010 0.02781 0.12696 0.15770 0.28604 3.57614 R20 3.20653 0.03148 0.13513 0.16833 0.30464 3.51117 R21 2.84793 -0.00079 -0.04945 0.04208 -0.00916 2.83877 R22 2.31008 0.00192 -0.02531 0.01492 -0.01038 2.29970 R23 2.65437 0.00576 -0.03453 0.03467 0.00081 2.65518 R24 2.60081 0.00205 -0.01823 0.02961 0.01003 2.61084 R25 2.04895 0.00085 -0.00463 0.01181 0.00627 2.05522 R26 2.86737 -0.00414 -0.05152 0.03057 -0.02261 2.84476 R27 2.04651 0.00162 -0.00704 0.01621 0.00801 2.05452 R28 2.31269 0.00121 -0.02210 0.01277 -0.00933 2.30336 R29 2.62859 0.01438 -0.03076 0.05697 0.02645 2.65504 A1 2.21777 -0.00883 0.00767 -0.04499 -0.04535 2.17241 A2 1.97018 0.00470 -0.00635 0.02171 0.01356 1.98375 A3 2.07881 0.00337 -0.00932 0.01635 0.00554 2.08434 A4 1.98345 0.00276 -0.00923 0.01690 0.00423 1.98767 A5 1.95950 -0.00368 0.00380 -0.02365 -0.01942 1.94008 A6 1.76038 0.00255 -0.00668 0.00927 0.00630 1.76669 A7 1.96141 -0.00075 0.01644 -0.01504 0.00293 1.96434 A8 1.89724 0.00233 0.00406 0.02013 0.02190 1.91913 A9 1.88776 -0.00295 -0.01122 -0.00382 -0.01542 1.87234 A10 1.97482 0.00409 -0.00785 0.01733 0.00681 1.98163 A11 1.94505 -0.00004 0.01775 -0.00336 0.01666 1.96171 A12 1.96891 -0.00037 -0.00504 -0.00583 -0.01578 1.95313 A13 1.98112 -0.00466 0.00203 -0.02671 -0.02526 1.95587 A14 1.70012 0.00249 -0.00044 0.02252 0.02735 1.72746 A15 1.87922 -0.00156 -0.00965 -0.00237 -0.01120 1.86803 A16 2.22004 -0.00877 0.00265 -0.04404 -0.04941 2.17062 A17 1.97553 0.00368 -0.00566 0.01524 0.00822 1.98375 A18 2.06989 0.00436 -0.00525 0.02096 0.01458 2.08447 A19 2.05773 0.00463 -0.00908 0.01696 0.00348 2.06121 A20 2.13891 -0.00371 -0.00043 -0.01787 -0.01735 2.12156 A21 2.08222 -0.00101 0.00751 -0.00087 0.00759 2.08981 A22 2.05893 0.00438 -0.00835 0.01410 0.00257 2.06149 A23 2.13765 -0.00374 -0.00222 -0.01696 -0.01845 2.11920 A24 2.08068 -0.00069 0.00813 0.00112 0.00968 2.09036 A25 2.36936 -0.00013 -0.01936 -0.05023 -0.07102 2.29834 A26 2.38682 -0.00136 -0.03080 -0.06177 -0.09077 2.29605 A27 1.51250 -0.00135 0.00275 0.01215 0.01279 1.52529 A28 1.77622 -0.00071 0.01664 -0.04214 -0.02440 1.75181 A29 1.62525 -0.00269 0.00728 -0.05053 -0.04285 1.58240 A30 2.33046 0.00219 -0.00279 0.01150 0.00727 2.33773 A31 1.90965 -0.00354 0.00764 -0.01729 -0.00942 1.90023 A32 2.01633 0.00237 -0.01073 0.02446 0.01299 2.02932 A33 1.86862 0.00343 -0.00536 0.01138 0.00543 1.87406 A34 2.07783 -0.00014 -0.01461 0.00626 -0.01252 2.06531 A35 2.32210 -0.00266 0.01345 -0.02802 -0.01911 2.30300 A36 1.85860 0.00308 -0.00029 0.00780 0.00858 1.86717 A37 2.31626 -0.00230 0.01108 -0.02196 -0.01538 2.30088 A38 2.08183 0.00026 -0.02074 0.00501 -0.01928 2.06256 A39 1.45661 0.00000 -0.00401 0.02001 0.01560 1.47221 A40 1.71114 -0.00144 0.02005 -0.03747 -0.01651 1.69464 A41 1.75256 -0.00258 0.00606 -0.04785 -0.04352 1.70904 A42 2.34025 0.00032 -0.00411 -0.00018 -0.00488 2.33537 A43 1.91475 -0.00426 0.00459 -0.01682 -0.01284 1.90192 A44 2.00708 0.00467 -0.00504 0.03004 0.02508 2.03216 A45 1.87013 0.00142 -0.00669 0.01842 0.01067 1.88081 D1 -0.24825 -0.00278 -0.08480 -0.04249 -0.12760 -0.37585 D2 2.00210 -0.00468 -0.06647 -0.06983 -0.13703 1.86507 D3 -2.27515 -0.00818 -0.08151 -0.07873 -0.15905 -2.43419 D4 3.09083 0.00114 -0.00753 -0.00428 -0.01196 3.07886 D5 -0.94201 -0.00076 0.01079 -0.03163 -0.02139 -0.96340 D6 1.06393 -0.00426 -0.00425 -0.04053 -0.04341 1.02052 D7 0.27295 0.00321 0.08871 0.05087 0.13945 0.41240 D8 -2.98649 0.00270 0.05564 0.03386 0.09011 -2.89638 D9 -3.07703 -0.00091 0.00729 0.01051 0.01797 -3.05906 D10 -0.05329 -0.00142 -0.02578 -0.00650 -0.03137 -0.08466 D11 -0.01158 -0.00043 -0.00015 -0.01088 -0.01100 -0.02258 D12 2.24596 -0.00342 0.01138 -0.03596 -0.02559 2.22037 D13 -1.92076 -0.00574 0.00831 -0.04565 -0.03939 -1.96015 D14 -2.26096 0.00296 -0.01202 0.02085 0.00988 -2.25107 D15 -0.00342 -0.00002 -0.00050 -0.00422 -0.00471 -0.00813 D16 2.11305 -0.00235 -0.00356 -0.01392 -0.01851 2.09454 D17 1.93329 0.00556 -0.01080 0.02159 0.01261 1.94590 D18 -2.09236 0.00258 0.00072 -0.00348 -0.00198 -2.09434 D19 0.02411 0.00025 -0.00234 -0.01318 -0.01578 0.00833 D20 0.82782 0.00317 -0.01442 -0.01409 -0.03056 0.79726 D21 -1.26207 -0.00220 -0.00229 -0.04624 -0.04810 -1.31016 D22 2.88687 -0.00091 -0.01798 -0.03776 -0.05530 2.83157 D23 0.25960 0.00348 0.08468 0.06050 0.14465 0.40425 D24 -3.08801 0.00006 0.01180 0.01899 0.03177 -3.05625 D25 -1.97939 0.00403 0.06494 0.07349 0.13770 -1.84169 D26 0.95618 0.00061 -0.00794 0.03198 0.02481 0.98100 D27 2.33193 0.00601 0.07549 0.07301 0.14469 2.47662 D28 -1.01568 0.00259 0.00261 0.03149 0.03180 -0.98388 D29 0.96428 0.00445 0.02732 0.09538 0.11985 1.08414 D30 -1.11260 -0.00148 0.03862 0.06522 0.10314 -1.00946 D31 3.11771 0.00304 0.03967 0.08559 0.12281 -3.04266 D32 -0.25513 -0.00378 -0.08742 -0.05685 -0.14398 -0.39911 D33 2.98701 -0.00273 -0.05240 -0.03611 -0.08808 2.89893 D34 3.10230 -0.00003 -0.01108 -0.01222 -0.02380 3.07850 D35 0.06126 0.00103 0.02394 0.00852 0.03210 0.09335 D36 -0.01594 0.00006 -0.00053 -0.00131 -0.00085 -0.01680 D37 -3.04365 0.00078 0.03173 0.01643 0.04959 -2.99406 D38 3.02847 -0.00114 -0.03451 -0.02242 -0.05718 2.97129 D39 0.00076 -0.00042 -0.00225 -0.00467 -0.00673 -0.00597 D40 0.43830 -0.00543 -0.01670 -0.06960 -0.08540 0.35290 D41 2.77204 -0.00507 -0.02183 -0.06718 -0.08870 2.68334 D42 -1.46249 -0.00124 -0.02042 -0.05836 -0.07700 -1.53948 D43 -0.11501 0.00429 0.00193 0.04131 0.04112 -0.07388 D44 -2.45076 0.00244 0.00256 0.03168 0.03368 -2.41708 D45 1.79239 0.00081 0.00932 0.02660 0.03377 1.82616 D46 1.54686 -0.00195 0.00610 -0.01391 -0.00821 1.53865 D47 -1.75432 0.00115 -0.04491 -0.07294 -0.11577 -1.87010 D48 -2.93719 -0.00388 0.03149 -0.05889 -0.02867 -2.96586 D49 0.04482 -0.00079 -0.01951 -0.11792 -0.13623 -0.09141 D50 -0.06118 0.00122 -0.00217 0.03468 0.03233 -0.02885 D51 2.92082 0.00431 -0.05317 -0.02436 -0.07523 2.84559 D52 -1.45271 0.00084 -0.00417 -0.03808 -0.04045 -1.49316 D53 0.07541 -0.00168 0.00147 -0.04358 -0.04191 0.03350 D54 3.00451 0.00257 -0.02488 0.03047 0.00672 3.01123 D55 0.02174 -0.00029 0.00168 -0.01107 -0.00943 0.01231 D56 2.90747 0.00490 -0.06272 -0.05249 -0.11351 2.79396 D57 -2.92859 -0.00448 0.06434 0.05421 0.11707 -2.81152 D58 -0.04286 0.00071 -0.00005 0.01278 0.01299 -0.02987 D59 -1.69952 0.00180 -0.00566 0.02737 0.02393 -1.67559 D60 2.92783 0.00381 -0.03001 0.06029 0.03177 2.95960 D61 0.02407 -0.00069 -0.00086 -0.01561 -0.01619 0.00788 D62 1.65692 -0.00203 0.04576 0.06697 0.11139 1.76831 D63 0.00108 -0.00002 0.02140 0.09989 0.11923 0.12031 D64 -2.90268 -0.00451 0.05056 0.02398 0.07127 -2.83141 D65 1.45158 -0.00019 -0.00168 0.03838 0.03596 1.48755 D66 -0.06197 0.00141 -0.00019 0.03629 0.03600 -0.02597 D67 -3.01574 -0.00176 0.02295 -0.02053 0.00088 -3.01486 Item Value Threshold Converged? Maximum Force 0.028454 0.000450 NO RMS Force 0.004998 0.000300 NO Maximum Displacement 0.243816 0.001800 NO RMS Displacement 0.057720 0.001200 NO Predicted change in Energy=-2.360533D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692420 0.437468 0.672716 2 6 0 2.001848 -0.175439 0.305552 3 6 0 1.998060 -1.686682 0.328480 4 6 0 0.686014 -2.275125 0.746007 5 6 0 -0.514232 -1.631261 0.646461 6 6 0 -0.509847 -0.205226 0.597334 7 1 0 0.716149 1.544209 0.716096 8 1 0 2.381639 0.235076 -0.654287 9 1 0 2.368228 -2.125205 -0.622211 10 1 0 0.705318 -3.377484 0.846400 11 1 0 -1.465631 -2.169797 0.750082 12 1 0 -1.458273 0.345433 0.657751 13 1 0 2.652205 -2.100543 1.163631 14 1 0 2.675484 0.225303 1.136004 15 6 0 2.431404 0.337721 2.974498 16 6 0 1.041508 -0.187418 2.753017 17 6 0 1.111684 -1.566863 2.784921 18 6 0 2.549703 -1.928029 3.045372 19 1 0 0.206358 0.500788 2.861291 20 1 0 0.353120 -2.327844 2.950767 21 8 0 2.892119 1.443386 3.189468 22 8 0 3.121446 -2.968012 3.323274 23 8 0 3.301204 -0.747780 3.172818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491666 0.000000 3 C 2.516984 1.511422 0.000000 4 C 2.713591 2.516765 1.497350 0.000000 5 C 2.395066 2.926824 2.532941 1.365672 0.000000 6 C 1.365352 2.528763 2.925165 2.395135 1.426888 7 H 1.107845 2.186037 3.497456 3.819570 3.406215 8 H 2.157628 1.110880 2.192286 3.337226 3.682557 9 H 3.324524 2.190106 1.110468 2.173555 3.187802 10 H 3.818926 3.496655 2.190487 1.107089 2.139292 11 H 3.385411 4.024734 3.522542 2.154225 1.098143 12 H 2.152713 3.516787 4.022952 3.387194 2.190585 13 H 3.243957 2.205740 1.138712 2.017621 3.242531 14 H 2.047484 1.141941 2.183274 3.219042 3.723005 15 C 2.886558 2.751567 3.359674 3.852210 4.239507 16 C 2.200000 2.629160 3.006853 2.917702 2.990415 17 C 2.941860 2.979216 2.614216 2.200000 2.687147 18 C 3.830741 3.298231 2.782816 2.980082 3.902632 19 H 2.242794 3.195758 3.796097 3.522810 3.157587 20 H 3.598832 3.787917 3.161219 2.230373 2.558779 21 O 3.490643 3.424930 4.333812 4.966359 5.246291 22 O 4.952063 4.261292 3.445663 3.612994 4.708543 23 O 3.802773 3.199549 3.266494 3.880904 4.660533 6 7 8 9 10 6 C 0.000000 7 H 2.139555 0.000000 8 H 3.181370 2.523022 0.000000 9 H 3.668368 4.240876 2.360536 0.000000 10 H 3.406153 4.923430 4.255902 2.547605 0.000000 11 H 2.190067 4.307570 4.749437 4.072303 2.486122 12 H 1.098356 2.483662 4.059378 4.731222 4.310084 13 H 3.729811 4.151243 2.972061 1.808448 2.349804 14 H 3.259119 2.398923 1.814272 2.951375 4.116491 15 C 3.820558 3.081898 3.630578 4.359623 4.616375 16 C 2.655934 2.693221 3.685672 4.111857 3.731585 17 C 3.044496 3.757028 4.085086 3.674125 2.683532 18 C 4.280396 4.565510 4.288910 3.677360 3.215300 19 H 2.477278 2.439359 4.142673 4.868707 4.398834 20 H 3.284640 4.485347 4.866196 4.107054 2.377845 21 O 4.583717 3.295843 4.061411 5.247685 5.789028 22 O 5.315075 5.739597 5.160240 4.104207 3.484285 23 O 4.631587 4.239247 4.056888 4.143669 4.366484 11 12 13 14 15 11 H 0.000000 12 H 2.516935 0.000000 13 H 4.139129 4.809858 0.000000 14 H 4.799404 4.163064 2.326126 0.000000 15 C 5.140288 4.527358 3.045180 1.858030 0.000000 16 C 3.771912 3.304992 2.963197 2.335583 1.502211 17 C 3.338661 3.845310 2.299260 2.894177 2.324874 18 C 4.631384 5.189724 1.892410 2.880685 2.269942 19 H 3.792727 2.765993 3.953623 3.024746 2.233884 20 H 2.859344 3.960489 2.920841 3.899397 3.380098 21 O 6.164064 5.151796 4.089132 2.397368 1.216949 22 O 5.319750 6.249621 2.374183 3.896190 3.394948 23 O 5.533037 5.493023 2.507588 2.342441 1.405061 16 17 18 19 20 16 C 0.000000 17 C 1.381597 0.000000 18 C 2.321605 1.505382 0.000000 19 H 1.087578 2.258458 3.379986 0.000000 20 H 2.257078 1.087205 2.234677 2.833849 0.000000 21 O 2.504950 3.520683 3.391821 2.865223 4.552545 22 O 3.518954 2.508423 1.218887 4.554530 2.865695 23 O 2.365686 2.369675 1.404985 3.351723 3.352180 21 22 23 21 O 0.000000 22 O 4.419381 0.000000 23 O 2.229089 2.232572 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 1.459812 1.345031 0.236556 2 6 0 0.796423 0.691924 1.402075 3 6 0 0.836282 -0.818432 1.361655 4 6 0 1.508731 -1.366442 0.141182 5 6 0 2.417081 -0.679556 -0.612573 6 6 0 2.398001 0.746006 -0.554111 7 1 0 1.373748 2.449528 0.237479 8 1 0 1.176570 1.102553 2.361724 9 1 0 1.246797 -1.256024 2.296069 10 1 0 1.463797 -2.470122 0.066906 11 1 0 3.047056 -1.185847 -1.356025 12 1 0 3.017621 1.328643 -1.249088 13 1 0 -0.199422 -1.266855 1.210336 14 1 0 -0.278618 1.056904 1.279168 15 6 0 -1.385382 1.151518 -0.210260 16 6 0 -0.215041 0.678627 -1.024702 17 6 0 -0.239159 -0.702745 -1.018296 18 6 0 -1.440013 -1.117767 -0.210905 19 1 0 0.285147 1.394060 -1.673388 20 1 0 0.216918 -1.438967 -1.675552 21 8 0 -1.904443 2.237174 -0.028895 22 8 0 -2.007181 -2.181012 -0.027838 23 8 0 -2.109630 0.033480 0.236562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2673990 0.8697729 0.6567199 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.3931505002 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.192963723744E-01 A.U. after 15 cycles Convg = 0.3327D-08 -V/T = 0.9996 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 -0.003784161 0.013816206 -0.035244916 2 6 -0.001822344 0.003200056 0.014000443 3 6 -0.008087577 -0.006860915 0.014498932 4 6 -0.003724569 -0.013661699 -0.037190489 5 6 0.000766583 0.008366371 -0.001978403 6 6 -0.000327909 -0.009163479 -0.000704847 7 1 0.000192666 -0.001753731 0.003164222 8 1 -0.000808155 -0.000277707 -0.006122349 9 1 -0.002046737 -0.000319644 -0.006242972 10 1 0.000216415 0.001588626 0.002986970 11 1 -0.000771438 0.000181634 -0.000563214 12 1 -0.000834776 -0.000309517 -0.000630038 13 1 0.016329275 0.005546456 -0.022582792 14 1 0.012945466 -0.004612085 -0.024517853 15 6 -0.011138900 -0.003632213 0.024408255 16 6 0.004133260 -0.004323557 0.023547682 17 6 0.004775888 0.008256402 0.026746710 18 6 -0.009592850 0.001803149 0.020918341 19 1 -0.004756383 -0.001743743 0.007743722 20 1 -0.004876953 0.001091731 0.006508380 21 8 0.004094193 0.008902850 -0.002702890 22 8 0.003043826 -0.004147064 -0.002561748 23 8 0.006075181 -0.001948128 -0.003481147 ------------------------------------------------------------------- Cartesian Forces: Max 0.037190489 RMS 0.011054978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021288137 RMS 0.004348989 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= -2.78D-02 DEPred=-2.36D-02 R= 1.18D+00 SS= 1.41D+00 RLast= 8.05D-01 DXNew= 1.4270D+00 2.4160D+00 Trust test= 1.18D+00 RLast= 8.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01066 0.01133 0.01391 0.01669 0.01857 Eigenvalues --- 0.02006 0.02217 0.02257 0.02324 0.02499 Eigenvalues --- 0.02574 0.02708 0.02978 0.03598 0.03876 Eigenvalues --- 0.04201 0.05197 0.05942 0.06195 0.06534 Eigenvalues --- 0.08043 0.09413 0.10270 0.11833 0.12276 Eigenvalues --- 0.14357 0.15237 0.15274 0.15339 0.15769 Eigenvalues --- 0.15940 0.17137 0.17652 0.18015 0.19846 Eigenvalues --- 0.20079 0.21077 0.21500 0.27004 0.28038 Eigenvalues --- 0.29281 0.30568 0.31008 0.31093 0.31781 Eigenvalues --- 0.33353 0.33559 0.33567 0.33679 0.33684 Eigenvalues --- 0.34323 0.35875 0.37035 0.39044 0.42394 Eigenvalues --- 0.44023 0.52760 0.55266 0.57033 0.96971 Eigenvalues --- 1.071931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.71616389D-02 EMin= 1.06575480D-02 Quartic linear search produced a step of 1.33895. Iteration 1 RMS(Cart)= 0.07746845 RMS(Int)= 0.04020722 Iteration 2 RMS(Cart)= 0.03242274 RMS(Int)= 0.01311269 Iteration 3 RMS(Cart)= 0.01475773 RMS(Int)= 0.00721839 Iteration 4 RMS(Cart)= 0.00013960 RMS(Int)= 0.00721791 Iteration 5 RMS(Cart)= 0.00000183 RMS(Int)= 0.00721791 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00721791 Iteration 1 RMS(Cart)= 0.00217088 RMS(Int)= 0.00082178 Iteration 2 RMS(Cart)= 0.00071358 RMS(Int)= 0.00090813 Iteration 3 RMS(Cart)= 0.00024462 RMS(Int)= 0.00097170 Iteration 4 RMS(Cart)= 0.00008828 RMS(Int)= 0.00099743 Iteration 5 RMS(Cart)= 0.00003358 RMS(Int)= 0.00100720 Iteration 6 RMS(Cart)= 0.00001335 RMS(Int)= 0.00101092 Iteration 7 RMS(Cart)= 0.00000548 RMS(Int)= 0.00101236 Iteration 8 RMS(Cart)= 0.00000230 RMS(Int)= 0.00101292 Iteration 9 RMS(Cart)= 0.00000097 RMS(Int)= 0.00101315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81884 0.00421 -0.00195 0.01161 0.01344 2.83228 R2 2.58014 0.00304 0.00552 0.01254 0.02193 2.60207 R3 2.09352 -0.00162 0.00493 -0.01064 -0.00571 2.08781 R4 4.15740 0.01868 0.00000 0.00000 0.00000 4.15740 R5 4.23827 0.01278 0.24908 0.04491 0.30313 4.54140 R6 2.85617 0.00363 0.00553 -0.01231 -0.01237 2.84380 R7 2.09926 0.00491 -0.01564 0.02970 0.01406 2.11332 R8 2.15796 0.00091 -0.08759 0.02807 -0.05400 2.10395 R9 2.82958 0.00098 -0.00395 0.00463 0.00180 2.83138 R10 2.09848 0.00479 -0.01944 0.03067 0.01124 2.10972 R11 2.15185 0.00088 -0.08290 0.02285 -0.05719 2.09466 R12 2.58075 0.00178 0.00959 0.00690 0.01625 2.59700 R13 2.09209 -0.00131 -0.00200 -0.00547 -0.00747 2.08463 R14 4.15740 0.02129 0.00000 0.00000 0.00000 4.15740 R15 4.21479 0.01276 0.22181 0.00971 0.24188 4.45668 R16 2.69643 -0.00526 0.01624 -0.05335 -0.03327 2.66315 R17 2.07519 0.00053 -0.00398 0.00434 0.00036 2.07556 R18 2.07559 0.00053 -0.00286 0.00347 0.00062 2.07621 R19 3.57614 0.01856 0.38299 0.11174 0.49861 4.07474 R20 3.51117 0.02091 0.40790 0.12470 0.53738 4.04855 R21 2.83877 0.00077 -0.01226 -0.00402 -0.02089 2.81788 R22 2.29970 0.00916 -0.01390 0.00991 -0.00399 2.29571 R23 2.65518 0.00338 0.00108 -0.00799 -0.00177 2.65341 R24 2.61084 -0.00072 0.01343 -0.00690 0.00248 2.61332 R25 2.05522 -0.00028 0.00840 -0.00289 0.00179 2.05701 R26 2.84476 0.00251 -0.03027 0.01725 -0.01814 2.82662 R27 2.05452 0.00017 0.01073 -0.00197 0.00487 2.05939 R28 2.30336 0.00438 -0.01249 0.00135 -0.01114 2.29222 R29 2.65504 0.00199 0.03541 -0.03508 0.00459 2.65962 A1 2.17241 -0.00447 -0.06073 0.01395 -0.05968 2.11273 A2 1.98375 0.00265 0.01816 0.00565 0.02283 2.00658 A3 2.08434 0.00180 0.00741 0.00413 0.01301 2.09735 A4 1.98767 0.00019 0.00566 -0.00811 -0.01001 1.97766 A5 1.94008 -0.00142 -0.02600 -0.00748 -0.03648 1.90361 A6 1.76669 0.00401 0.00844 0.06270 0.08728 1.85396 A7 1.96434 -0.00160 0.00392 -0.03190 -0.02070 1.94364 A8 1.91913 -0.00012 0.02932 -0.02956 -0.01937 1.89977 A9 1.87234 -0.00051 -0.02065 0.02559 0.00836 1.88069 A10 1.98163 0.00187 0.00911 -0.00007 0.00546 1.98709 A11 1.96171 -0.00171 0.02230 -0.03371 0.00081 1.96251 A12 1.95313 -0.00054 -0.02112 -0.02449 -0.07510 1.87803 A13 1.95587 -0.00243 -0.03382 -0.01094 -0.05376 1.90210 A14 1.72746 0.00300 0.03662 0.04925 0.10880 1.83626 A15 1.86803 0.00028 -0.01499 0.03136 0.02318 1.89121 A16 2.17062 -0.00398 -0.06616 0.01287 -0.06640 2.10423 A17 1.98375 0.00237 0.01100 0.00828 0.01770 2.00145 A18 2.08447 0.00154 0.01952 -0.00242 0.01921 2.10368 A19 2.06121 0.00316 0.00466 0.00283 -0.00304 2.05817 A20 2.12156 -0.00092 -0.02323 0.01354 -0.00625 2.11532 A21 2.08981 -0.00219 0.01016 -0.01398 -0.00099 2.08882 A22 2.06149 0.00300 0.00344 0.00489 0.00224 2.06373 A23 2.11920 -0.00073 -0.02470 0.01436 -0.00817 2.11103 A24 2.09036 -0.00220 0.01296 -0.01652 -0.00258 2.08778 A25 2.29834 -0.00339 -0.09510 -0.07342 -0.17793 2.12041 A26 2.29605 -0.00322 -0.12154 -0.05475 -0.17146 2.12458 A27 1.52529 0.00001 0.01713 0.00269 0.01626 1.54155 A28 1.75181 -0.00186 -0.03268 -0.03904 -0.06754 1.68427 A29 1.58240 -0.00128 -0.05738 -0.02012 -0.08048 1.50191 A30 2.33773 0.00081 0.00973 0.00056 0.00416 2.34189 A31 1.90023 -0.00038 -0.01261 0.02093 0.00637 1.90660 A32 2.02932 0.00017 0.01739 -0.00989 0.00455 2.03387 A33 1.87406 0.00089 0.00728 -0.00981 -0.00289 1.87117 A34 2.06531 0.00317 -0.01677 0.03080 0.00255 2.06785 A35 2.30300 -0.00313 -0.02558 -0.02461 -0.05803 2.24497 A36 1.86717 0.00039 0.01148 -0.01272 0.00320 1.87037 A37 2.30088 -0.00333 -0.02059 -0.03199 -0.05954 2.24134 A38 2.06256 0.00405 -0.02581 0.03099 -0.00730 2.05526 A39 1.47221 0.00147 0.02088 0.03053 0.04997 1.52218 A40 1.69464 -0.00284 -0.02210 -0.04314 -0.05884 1.63580 A41 1.70904 -0.00085 -0.05827 -0.03496 -0.10395 1.60509 A42 2.33537 0.00209 -0.00654 0.02009 0.01220 2.34757 A43 1.90192 -0.00047 -0.01719 0.02075 -0.00067 1.90125 A44 2.03216 -0.00116 0.03358 -0.03167 0.00072 2.03287 A45 1.88081 -0.00039 0.01429 -0.01858 -0.00666 1.87415 D1 -0.37585 0.00070 -0.17086 0.04544 -0.13044 -0.50629 D2 1.86507 -0.00260 -0.18347 -0.01202 -0.19574 1.66934 D3 -2.43419 -0.00168 -0.21296 0.04621 -0.15700 -2.59120 D4 3.07886 0.00032 -0.01602 -0.03967 -0.06027 3.01860 D5 -0.96340 -0.00297 -0.02864 -0.09713 -0.12557 -1.08897 D6 1.02052 -0.00206 -0.05812 -0.03891 -0.08684 0.93369 D7 0.41240 -0.00017 0.18671 -0.04315 0.14752 0.55992 D8 -2.89638 0.00017 0.12065 -0.02616 0.09697 -2.79941 D9 -3.05906 0.00028 0.02406 0.04690 0.07443 -2.98463 D10 -0.08466 0.00062 -0.04201 0.06390 0.02389 -0.06077 D11 -0.02258 -0.00012 -0.01473 -0.00692 -0.01985 -0.04243 D12 2.22037 -0.00340 -0.03427 -0.05209 -0.08862 2.13175 D13 -1.96015 -0.00463 -0.05274 -0.05294 -0.11004 -2.07019 D14 -2.25107 0.00311 0.01323 0.03862 0.05485 -2.19622 D15 -0.00813 -0.00017 -0.00630 -0.00655 -0.01392 -0.02205 D16 2.09454 -0.00140 -0.02478 -0.00739 -0.03534 2.05920 D17 1.94590 0.00488 0.01689 0.04728 0.07014 2.01604 D18 -2.09434 0.00160 -0.00265 0.00211 0.00137 -2.09297 D19 0.00833 0.00037 -0.02112 0.00127 -0.02005 -0.01172 D20 0.79726 -0.00043 -0.04092 -0.06476 -0.10521 0.69205 D21 -1.31016 -0.00277 -0.06440 -0.07608 -0.13289 -1.44305 D22 2.83157 -0.00042 -0.07404 -0.03541 -0.10145 2.73012 D23 0.40425 -0.00029 0.19368 -0.03064 0.16564 0.56989 D24 -3.05625 -0.00012 0.04253 0.03413 0.08329 -2.97295 D25 -1.84169 0.00262 0.18437 0.02606 0.20536 -1.63633 D26 0.98100 0.00279 0.03322 0.09083 0.12301 1.10401 D27 2.47662 0.00161 0.19373 -0.03055 0.14530 2.62192 D28 -0.98388 0.00178 0.04258 0.03422 0.06295 -0.92093 D29 1.08414 0.00369 0.16048 0.10657 0.24383 1.32797 D30 -1.00946 0.00010 0.13810 0.08945 0.21286 -0.79660 D31 -3.04266 0.00140 0.16443 0.07039 0.21366 -2.82901 D32 -0.39911 -0.00015 -0.19278 0.03313 -0.16343 -0.56253 D33 2.89893 -0.00039 -0.11794 0.01696 -0.10100 2.79793 D34 3.07850 -0.00038 -0.03186 -0.03713 -0.07475 3.00375 D35 0.09335 -0.00062 0.04297 -0.05330 -0.01232 0.08103 D36 -0.01680 0.00001 -0.00114 0.00392 0.00505 -0.01174 D37 -2.99406 -0.00046 0.06640 -0.01580 0.05547 -2.93859 D38 2.97129 0.00035 -0.07656 0.02230 -0.05688 2.91441 D39 -0.00597 -0.00012 -0.00901 0.00258 -0.00647 -0.01243 D40 0.35290 -0.00450 -0.11434 -0.11296 -0.22440 0.12851 D41 2.68334 -0.00223 -0.11877 -0.08955 -0.20846 2.47488 D42 -1.53948 -0.00424 -0.10309 -0.13943 -0.23210 -1.77159 D43 -0.07388 0.00153 0.05506 0.02450 0.07037 -0.00352 D44 -2.41708 0.00091 0.04510 0.02785 0.06961 -2.34747 D45 1.82616 0.00120 0.04521 0.04633 0.08004 1.90620 D46 1.53865 -0.00075 -0.01100 -0.02088 -0.03571 1.50294 D47 -1.87010 0.00159 -0.15501 -0.03749 -0.19242 -2.06251 D48 -2.96586 -0.00321 -0.03839 -0.07274 -0.11370 -3.07956 D49 -0.09141 -0.00088 -0.18240 -0.08935 -0.27041 -0.36182 D50 -0.02885 0.00058 0.04328 0.00046 0.04423 0.01538 D51 2.84559 0.00292 -0.10073 -0.01615 -0.11248 2.73311 D52 -1.49316 -0.00047 -0.05416 -0.01340 -0.06222 -1.55538 D53 0.03350 -0.00089 -0.05611 -0.01751 -0.07324 -0.03973 D54 3.01123 0.00225 0.00899 0.04172 0.05324 3.06447 D55 0.01231 -0.00005 -0.01262 0.01523 0.00172 0.01403 D56 2.79396 0.00463 -0.15198 -0.02238 -0.15975 2.63422 D57 -2.81152 -0.00435 0.15675 0.02245 0.16506 -2.64647 D58 -0.02987 0.00034 0.01739 -0.01516 0.00359 -0.02628 D59 -1.67559 -0.00009 0.03204 0.00140 0.04606 -1.62953 D60 2.95960 0.00250 0.04254 0.03256 0.07988 3.03948 D61 0.00788 -0.00047 -0.02168 -0.02667 -0.04700 -0.03913 D62 1.76831 -0.00237 0.14915 0.04668 0.20047 1.96878 D63 0.12031 0.00022 0.15965 0.07783 0.23429 0.35460 D64 -2.83141 -0.00275 0.09543 0.01861 0.10740 -2.72401 D65 1.48755 0.00207 0.04815 0.05034 0.09186 1.57941 D66 -0.02597 0.00085 0.04820 0.02714 0.07423 0.04826 D67 -3.01486 -0.00193 0.00118 -0.02568 -0.02830 -3.04316 Item Value Threshold Converged? Maximum Force 0.019297 0.000450 NO RMS Force 0.003252 0.000300 NO Maximum Displacement 0.369773 0.001800 NO RMS Displacement 0.093143 0.001200 NO Predicted change in Energy=-1.940754D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719684 0.423631 0.714413 2 6 0 2.013238 -0.181994 0.260239 3 6 0 2.002321 -1.686795 0.270512 4 6 0 0.726326 -2.279925 0.785241 5 6 0 -0.473959 -1.643951 0.576736 6 6 0 -0.475588 -0.235362 0.532605 7 1 0 0.735610 1.521799 0.834421 8 1 0 2.267345 0.216624 -0.753256 9 1 0 2.225922 -2.121510 -0.733185 10 1 0 0.761073 -3.369078 0.956854 11 1 0 -1.425870 -2.186864 0.650591 12 1 0 -1.430255 0.307712 0.560625 13 1 0 2.785798 -2.022878 0.978938 14 1 0 2.791303 0.176924 0.971135 15 6 0 2.408753 0.338367 3.072912 16 6 0 1.025648 -0.155472 2.814657 17 6 0 1.075739 -1.537422 2.826466 18 6 0 2.491666 -1.925384 3.112818 19 1 0 0.188112 0.496224 3.056966 20 1 0 0.290869 -2.241182 3.102737 21 8 0 2.901312 1.439324 3.218212 22 8 0 3.060115 -2.976941 3.318837 23 8 0 3.272765 -0.759171 3.215965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498778 0.000000 3 C 2.509204 1.504876 0.000000 4 C 2.704492 2.516562 1.498303 0.000000 5 C 2.391367 2.902351 2.495510 1.374272 0.000000 6 C 1.376954 2.504254 2.883641 2.385092 1.409281 7 H 1.104821 2.205659 3.495373 3.802054 3.398740 8 H 2.142932 1.118320 2.177463 3.312774 3.570066 9 H 3.292725 2.189486 1.116414 2.139977 3.038637 10 H 3.800676 3.494380 2.200417 1.103137 2.155426 11 H 3.379669 3.999918 3.485258 2.158411 1.098337 12 H 2.158548 3.491087 3.980553 3.375969 2.173419 13 H 3.213130 2.121847 1.108448 2.084470 3.306263 14 H 2.101992 1.113364 2.141685 3.214777 3.759397 15 C 2.902196 2.887617 3.481367 3.862571 4.297733 16 C 2.200000 2.738812 3.125943 2.953206 3.077773 17 C 2.904010 3.049854 2.722823 2.200000 2.733898 18 C 3.796069 3.377204 2.893974 2.942743 3.912269 19 H 2.403205 3.407747 3.977594 3.627315 3.342189 20 H 3.604054 3.909809 3.355281 2.358371 2.705980 21 O 3.472772 3.488116 4.389732 4.948003 5.279814 22 O 4.881038 4.273488 3.475010 3.514471 4.667511 23 O 3.764971 3.264331 3.339193 3.834771 4.667581 6 7 8 9 10 6 C 0.000000 7 H 2.155391 0.000000 8 H 3.062909 2.563282 0.000000 9 H 3.529580 4.236995 2.338587 0.000000 10 H 3.395511 4.892476 4.248599 2.560945 0.000000 11 H 2.173779 4.296507 4.624649 3.905726 2.504825 12 H 1.098683 2.497988 3.925153 4.576319 4.298570 13 H 3.745807 4.097426 2.878309 1.804038 2.431513 14 H 3.321877 2.460336 1.802674 2.916703 4.086094 15 C 3.886097 3.034924 3.830715 4.535504 4.575774 16 C 2.732738 2.611264 3.796087 4.230029 3.721384 17 C 3.060029 3.666438 4.160650 3.786184 2.636176 18 C 4.279985 4.489755 4.425500 3.860158 3.118875 19 H 2.710741 2.508239 4.349618 5.036908 4.436137 20 H 3.349082 4.416230 4.981562 4.298028 2.469424 21 O 4.628231 3.221728 4.203507 5.361831 5.728446 22 O 5.270725 5.640418 5.235388 4.224514 3.319387 23 O 4.639499 4.160737 4.209247 4.306696 4.268934 11 12 13 14 15 11 H 0.000000 12 H 2.496202 0.000000 13 H 4.227630 4.835467 0.000000 14 H 4.845078 4.243486 2.199822 0.000000 15 C 5.191220 4.588084 3.178422 2.142399 0.000000 16 C 3.849634 3.365511 3.155186 2.574218 1.491158 17 C 3.378499 3.849489 2.563850 3.053586 2.314357 18 C 4.634438 5.184773 2.156261 3.016005 2.265621 19 H 3.948992 2.981001 4.172774 3.351006 2.226302 20 H 2.993855 3.990172 3.283725 4.079599 3.337724 21 O 6.202131 5.206322 4.124868 2.579751 1.214838 22 O 5.278998 6.209678 2.541773 3.940917 3.387628 23 O 5.540453 5.505222 2.615030 2.479383 1.404126 16 17 18 19 20 16 C 0.000000 17 C 1.382909 0.000000 18 C 2.317477 1.495780 0.000000 19 H 1.088525 2.230858 3.342703 0.000000 20 H 2.230040 1.089782 2.223361 2.739716 0.000000 21 O 2.494864 3.513858 3.391192 2.876959 4.513743 22 O 3.514817 2.500478 1.212992 4.514404 2.873458 23 O 2.361151 2.363114 1.407413 3.334123 3.331798 21 22 23 21 O 0.000000 22 O 4.420265 0.000000 23 O 2.229655 2.230316 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 -1.387333 -1.370029 0.180278 2 6 0 -0.864379 -0.709035 1.419610 3 6 0 -0.957761 0.792376 1.378434 4 6 0 -1.499157 1.330616 0.089210 5 6 0 -2.435660 0.622667 -0.625208 6 6 0 -2.381371 -0.784541 -0.571451 7 1 0 -1.221447 -2.461082 0.128190 8 1 0 -1.398401 -1.126151 2.309259 9 1 0 -1.557334 1.205498 2.224734 10 1 0 -1.418623 2.425084 -0.022889 11 1 0 -3.070209 1.114206 -1.374929 12 1 0 -2.983641 -1.378398 -1.272670 13 1 0 0.072597 1.194458 1.451586 14 1 0 0.207140 -1.000729 1.499235 15 6 0 1.475129 -1.113769 -0.223931 16 6 0 0.306899 -0.706007 -1.056109 17 6 0 0.264183 0.676236 -1.052025 18 6 0 1.420627 1.151186 -0.230794 19 1 0 -0.053053 -1.394717 -1.818342 20 1 0 -0.119041 1.344200 -1.823120 21 8 0 1.987121 -2.180395 0.051764 22 8 0 1.895248 2.238805 0.020540 23 8 0 2.104499 0.034018 0.284052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2561368 0.8579039 0.6556352 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7114567372 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.419627495601E-01 A.U. after 19 cycles Convg = 0.3954D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004522822 0.008219409 -0.019694881 2 6 -0.012650073 0.009305992 0.001618448 3 6 -0.010380008 -0.008405381 0.006722362 4 6 0.006074671 -0.008062178 -0.021753359 5 6 -0.003495656 0.002387355 0.005986420 6 6 -0.001675022 0.000204581 0.006162317 7 1 0.000369093 -0.001468885 0.001695414 8 1 -0.000646533 0.000123317 -0.002891800 9 1 -0.000378068 0.000787860 -0.003821531 10 1 0.000015934 0.000722187 0.002884204 11 1 -0.001207979 -0.000605716 -0.001632388 12 1 -0.000997230 0.000467390 -0.001451075 13 1 0.016391995 -0.006917030 -0.002815319 14 1 0.012546963 0.003923457 -0.004368399 15 6 -0.004401228 -0.001667638 0.002402964 16 6 -0.002931917 0.007347266 0.010392167 17 6 -0.001335594 -0.010818031 0.017161551 18 6 -0.007425597 0.007877965 0.001004381 19 1 -0.004437490 0.000426424 -0.001338840 20 1 -0.004296688 -0.000286370 -0.000779774 21 8 0.005504271 0.011321108 0.001026368 22 8 0.007410246 -0.013319557 0.001583887 23 8 0.003423088 -0.001563525 0.001906884 ------------------------------------------------------------------- Cartesian Forces: Max 0.021753359 RMS 0.006982154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015288581 RMS 0.003674522 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= -2.27D-02 DEPred=-1.94D-02 R= 1.17D+00 SS= 1.41D+00 RLast= 1.37D+00 DXNew= 2.4000D+00 4.0954D+00 Trust test= 1.17D+00 RLast= 1.37D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01200 0.01283 0.01578 0.01690 0.01880 Eigenvalues --- 0.02071 0.02247 0.02317 0.02388 0.02534 Eigenvalues --- 0.02629 0.02726 0.03090 0.03684 0.03866 Eigenvalues --- 0.04085 0.05379 0.05649 0.06304 0.07006 Eigenvalues --- 0.07703 0.08884 0.09462 0.11514 0.12024 Eigenvalues --- 0.13107 0.14303 0.14726 0.14812 0.15574 Eigenvalues --- 0.15827 0.17431 0.17713 0.18478 0.19731 Eigenvalues --- 0.20264 0.20732 0.21501 0.27469 0.28134 Eigenvalues --- 0.29418 0.30645 0.31008 0.31085 0.31612 Eigenvalues --- 0.33166 0.33559 0.33564 0.33679 0.33684 Eigenvalues --- 0.33984 0.36456 0.37024 0.39069 0.42434 Eigenvalues --- 0.44182 0.52264 0.55659 0.57294 0.97065 Eigenvalues --- 1.073381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.47480366D-03 EMin= 1.19993758D-02 Quartic linear search produced a step of 0.21968. Iteration 1 RMS(Cart)= 0.06444578 RMS(Int)= 0.00466623 Iteration 2 RMS(Cart)= 0.00607951 RMS(Int)= 0.00210066 Iteration 3 RMS(Cart)= 0.00003302 RMS(Int)= 0.00210060 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00210060 Iteration 1 RMS(Cart)= 0.00070065 RMS(Int)= 0.00024895 Iteration 2 RMS(Cart)= 0.00022529 RMS(Int)= 0.00027483 Iteration 3 RMS(Cart)= 0.00007567 RMS(Int)= 0.00029356 Iteration 4 RMS(Cart)= 0.00002683 RMS(Int)= 0.00030102 Iteration 5 RMS(Cart)= 0.00001006 RMS(Int)= 0.00030382 Iteration 6 RMS(Cart)= 0.00000395 RMS(Int)= 0.00030487 Iteration 7 RMS(Cart)= 0.00000160 RMS(Int)= 0.00030528 Iteration 8 RMS(Cart)= 0.00000066 RMS(Int)= 0.00030544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83228 -0.00325 0.00295 -0.01453 -0.00952 2.82276 R2 2.60207 0.00318 0.00482 0.00601 0.01172 2.61379 R3 2.08781 -0.00127 -0.00126 -0.00377 -0.00502 2.08279 R4 4.15740 0.00555 0.00000 0.00000 0.00000 4.15740 R5 4.54140 0.00333 0.06659 -0.00132 0.06964 4.61104 R6 2.84380 0.01312 -0.00272 0.03663 0.03251 2.87632 R7 2.11332 0.00252 0.00309 0.00291 0.00599 2.11931 R8 2.10395 0.00931 -0.01186 0.00521 -0.00549 2.09846 R9 2.83138 -0.00257 0.00040 -0.00525 -0.00506 2.82632 R10 2.10972 0.00305 0.00247 0.00432 0.00679 2.11651 R11 2.09466 0.01390 -0.01256 0.02970 0.01838 2.11305 R12 2.59700 0.00668 0.00357 0.01704 0.02037 2.61737 R13 2.08463 -0.00026 -0.00164 -0.00123 -0.00287 2.08176 R14 4.15740 0.00317 0.00000 0.00000 0.00000 4.15740 R15 4.45668 0.00511 0.05314 0.08117 0.13632 4.59300 R16 2.66315 0.00447 -0.00731 0.00694 0.00032 2.66348 R17 2.07556 0.00124 0.00008 0.00348 0.00356 2.07911 R18 2.07621 0.00106 0.00014 0.00276 0.00289 2.07910 R19 4.07474 0.00896 0.10953 0.12100 0.23314 4.30789 R20 4.04855 0.00882 0.11805 0.11596 0.23333 4.28188 R21 2.81788 0.00733 -0.00459 0.00947 0.00342 2.82130 R22 2.29571 0.01261 -0.00088 0.00305 0.00217 2.29788 R23 2.65341 0.00761 -0.00039 0.00231 0.00361 2.65702 R24 2.61332 0.01284 0.00054 0.02468 0.02438 2.63770 R25 2.05701 0.00202 0.00039 0.01001 0.00851 2.06552 R26 2.82662 0.00418 -0.00399 -0.01083 -0.01640 2.81022 R27 2.05939 0.00118 0.00107 0.00439 0.00460 2.06399 R28 2.29222 0.01529 -0.00245 0.00757 0.00513 2.29735 R29 2.65962 0.00584 0.00101 0.00132 0.00338 2.66300 A1 2.11273 -0.00069 -0.01311 0.00342 -0.01140 2.10134 A2 2.00658 0.00069 0.00502 0.00256 0.00771 2.01429 A3 2.09735 0.00082 0.00286 0.00486 0.00833 2.10568 A4 1.97766 0.00235 -0.00220 0.01379 0.00972 1.98738 A5 1.90361 -0.00107 -0.00801 -0.00922 -0.01783 1.88578 A6 1.85396 -0.00017 0.01917 -0.01088 0.01269 1.86665 A7 1.94364 -0.00147 -0.00455 -0.00524 -0.00755 1.93608 A8 1.89977 -0.00061 -0.00426 0.00182 -0.00741 1.89236 A9 1.88069 0.00101 0.00184 0.00958 0.01171 1.89240 A10 1.98709 -0.00077 0.00120 -0.00491 -0.00361 1.98348 A11 1.96251 -0.00247 0.00018 -0.02757 -0.02448 1.93803 A12 1.87803 0.00132 -0.01650 0.01635 -0.00890 1.86913 A13 1.90210 0.00052 -0.01181 -0.01380 -0.02994 1.87217 A14 1.83626 0.00137 0.02390 0.03833 0.06745 1.90371 A15 1.89121 0.00036 0.00509 -0.00321 0.00460 1.89581 A16 2.10423 -0.00043 -0.01459 0.00874 -0.00710 2.09713 A17 2.00145 0.00107 0.00389 0.00634 0.00963 2.01109 A18 2.10368 0.00053 0.00422 0.00552 0.01028 2.11395 A19 2.05817 0.00150 -0.00067 0.01015 0.00757 2.06574 A20 2.11532 -0.00032 -0.00137 -0.00194 -0.00274 2.11257 A21 2.08882 -0.00078 -0.00022 -0.00046 -0.00028 2.08854 A22 2.06373 0.00100 0.00049 0.00411 0.00381 2.06754 A23 2.11103 -0.00021 -0.00179 0.00037 -0.00142 2.10961 A24 2.08778 -0.00036 -0.00057 0.00495 0.00418 2.09196 A25 2.12041 -0.00638 -0.03909 -0.06370 -0.10555 2.01486 A26 2.12458 -0.00564 -0.03767 -0.08566 -0.12193 2.00265 A27 1.54155 0.00295 0.00357 0.04106 0.04211 1.58366 A28 1.68427 -0.00278 -0.01484 -0.02592 -0.03910 1.64517 A29 1.50191 0.00038 -0.01768 -0.00658 -0.02438 1.47753 A30 2.34189 0.00153 0.00091 0.00732 0.00718 2.34907 A31 1.90660 -0.00249 0.00140 -0.00833 -0.00729 1.89931 A32 2.03387 0.00093 0.00100 0.00057 0.00073 2.03460 A33 1.87117 -0.00019 -0.00063 -0.00450 -0.00632 1.86485 A34 2.06785 0.00339 0.00056 0.00587 0.00265 2.07051 A35 2.24497 -0.00211 -0.01275 -0.02321 -0.03648 2.20849 A36 1.87037 0.00018 0.00070 0.00497 0.00668 1.87705 A37 2.24134 -0.00150 -0.01308 0.00432 -0.01001 2.23133 A38 2.05526 0.00338 -0.00160 0.02085 0.01788 2.07313 A39 1.52218 0.00341 0.01098 0.03064 0.04155 1.56373 A40 1.63580 -0.00205 -0.01292 -0.01600 -0.02709 1.60871 A41 1.60509 -0.00081 -0.02284 -0.00328 -0.02952 1.57557 A42 2.34757 -0.00009 0.00268 0.00073 0.00366 2.35123 A43 1.90125 -0.00078 -0.00015 -0.00366 -0.00540 1.89585 A44 2.03287 0.00082 0.00016 0.00223 0.00233 2.03520 A45 1.87415 0.00339 -0.00146 0.01343 0.01123 1.88538 D1 -0.50629 0.00219 -0.02865 0.01472 -0.01584 -0.52212 D2 1.66934 0.00113 -0.04300 0.01076 -0.03229 1.63704 D3 -2.59120 0.00169 -0.03449 0.01169 -0.02090 -2.61210 D4 3.01860 -0.00028 -0.01324 -0.01617 -0.03089 2.98770 D5 -1.08897 -0.00134 -0.02758 -0.02013 -0.04735 -1.13632 D6 0.93369 -0.00078 -0.01908 -0.01921 -0.03596 0.89773 D7 0.55992 -0.00316 0.03241 -0.03558 -0.00185 0.55807 D8 -2.79941 -0.00102 0.02130 0.01409 0.03613 -2.76328 D9 -2.98463 -0.00062 0.01635 -0.00362 0.01355 -2.97108 D10 -0.06077 0.00153 0.00525 0.04606 0.05153 -0.00924 D11 -0.04243 0.00089 -0.00436 0.02564 0.02242 -0.02001 D12 2.13175 -0.00105 -0.01947 -0.01972 -0.03925 2.09250 D13 -2.07019 -0.00121 -0.02417 -0.02944 -0.05332 -2.12352 D14 -2.19622 0.00168 0.01205 0.03151 0.04454 -2.15168 D15 -0.02205 -0.00026 -0.00306 -0.01384 -0.01713 -0.03917 D16 2.05920 -0.00042 -0.00776 -0.02356 -0.03120 2.02800 D17 2.01604 0.00171 0.01541 0.02173 0.03933 2.05537 D18 -2.09297 -0.00023 0.00030 -0.02363 -0.02234 -2.11531 D19 -0.01172 -0.00039 -0.00440 -0.03335 -0.03641 -0.04813 D20 0.69205 0.00111 -0.02311 0.01821 -0.00425 0.68780 D21 -1.44305 -0.00126 -0.02919 0.00709 -0.01920 -1.46225 D22 2.73012 0.00028 -0.02229 0.00670 -0.01266 2.71745 D23 0.56989 -0.00419 0.03639 -0.05438 -0.01700 0.55289 D24 -2.97295 -0.00101 0.01830 0.00009 0.02027 -2.95269 D25 -1.63633 -0.00075 0.04511 -0.00299 0.04021 -1.59612 D26 1.10401 0.00243 0.02702 0.05148 0.07748 1.18149 D27 2.62192 -0.00212 0.03192 -0.01255 0.01488 2.63680 D28 -0.92093 0.00106 0.01383 0.04193 0.05215 -0.86878 D29 1.32797 0.00182 0.05356 0.03874 0.08498 1.41294 D30 -0.79660 0.00130 0.04676 0.01531 0.05601 -0.74059 D31 -2.82901 -0.00016 0.04694 0.01333 0.05316 -2.77585 D32 -0.56253 0.00306 -0.03590 0.03413 -0.00315 -0.56568 D33 2.79793 0.00110 -0.02219 -0.00590 -0.02815 2.76978 D34 3.00375 -0.00041 -0.01642 -0.02378 -0.04217 2.96159 D35 0.08103 -0.00237 -0.00271 -0.06381 -0.06716 0.01387 D36 -0.01174 0.00004 0.00111 0.00797 0.00972 -0.00202 D37 -2.93859 -0.00209 0.01218 -0.04044 -0.02714 -2.96573 D38 2.91441 0.00202 -0.01249 0.04715 0.03403 2.94844 D39 -0.01243 -0.00011 -0.00142 -0.00126 -0.00284 -0.01527 D40 0.12851 0.00092 -0.04929 0.04560 -0.00358 0.12493 D41 2.47488 0.00099 -0.04579 0.04773 0.00164 2.47652 D42 -1.77159 0.00160 -0.05099 0.04853 0.00069 -1.77090 D43 -0.00352 0.00181 0.01546 0.04439 0.05768 0.05416 D44 -2.34747 0.00007 0.01529 0.03346 0.04840 -2.29907 D45 1.90620 -0.00096 0.01758 0.03297 0.04752 1.95372 D46 1.50294 0.00113 -0.00784 0.04886 0.04017 1.54311 D47 -2.06251 0.00259 -0.04227 -0.00120 -0.04333 -2.10585 D48 -3.07956 0.00027 -0.02498 0.05342 0.02758 -3.05198 D49 -0.36182 0.00172 -0.05940 0.00336 -0.05593 -0.41775 D50 0.01538 -0.00046 0.00972 0.04088 0.05109 0.06647 D51 2.73311 0.00099 -0.02471 -0.00919 -0.03242 2.70070 D52 -1.55538 -0.00189 -0.01367 -0.04290 -0.05426 -1.60963 D53 -0.03973 0.00160 -0.01609 -0.00084 -0.01734 -0.05707 D54 3.06447 0.00105 0.01170 -0.01064 0.00163 3.06609 D55 0.01403 -0.00086 0.00038 -0.06133 -0.06216 -0.04813 D56 2.63422 0.00454 -0.03509 0.00737 -0.02472 2.60950 D57 -2.64647 -0.00439 0.03626 -0.01475 0.01627 -2.63020 D58 -0.02628 0.00102 0.00079 0.05395 0.05371 0.02743 D59 -1.62953 0.00159 0.01012 0.05630 0.07094 -1.55859 D60 3.03948 0.00112 0.01755 0.04866 0.06795 3.10744 D61 -0.03913 0.00193 -0.01033 0.06347 0.05399 0.01486 D62 1.96878 -0.00157 0.04404 0.00124 0.04681 2.01559 D63 0.35460 -0.00204 0.05147 -0.00640 0.04382 0.39843 D64 -2.72401 -0.00123 0.02359 0.00841 0.02986 -2.69415 D65 1.57941 0.00123 0.02018 -0.00561 0.01279 1.59219 D66 0.04826 -0.00208 0.01631 -0.03682 -0.02101 0.02725 D67 -3.04316 -0.00141 -0.00622 -0.02501 -0.03223 -3.07539 Item Value Threshold Converged? Maximum Force 0.015289 0.000450 NO RMS Force 0.003642 0.000300 NO Maximum Displacement 0.237610 0.001800 NO RMS Displacement 0.066471 0.001200 NO Predicted change in Energy=-5.719128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782363 0.460269 0.706078 2 6 0 2.040617 -0.177640 0.215036 3 6 0 2.016113 -1.698996 0.255110 4 6 0 0.745134 -2.264182 0.804718 5 6 0 -0.452778 -1.594999 0.616117 6 6 0 -0.431899 -0.186664 0.564065 7 1 0 0.824684 1.554423 0.831771 8 1 0 2.234665 0.192628 -0.825633 9 1 0 2.156435 -2.130542 -0.768852 10 1 0 0.766131 -3.344321 1.020178 11 1 0 -1.415243 -2.122973 0.689529 12 1 0 -1.377024 0.376246 0.582490 13 1 0 2.869706 -2.024576 0.899853 14 1 0 2.861759 0.177584 0.872802 15 6 0 2.319416 0.332400 3.067358 16 6 0 0.960637 -0.220745 2.790410 17 6 0 1.063168 -1.609837 2.880937 18 6 0 2.489254 -1.937829 3.145843 19 1 0 0.086886 0.385145 3.043716 20 1 0 0.293692 -2.319698 3.192288 21 8 0 2.775574 1.452406 3.194365 22 8 0 3.109178 -2.965916 3.337337 23 8 0 3.219459 -0.735509 3.229922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493738 0.000000 3 C 2.527437 1.522081 0.000000 4 C 2.726490 2.525798 1.495624 0.000000 5 C 2.399541 2.895996 2.497312 1.385052 0.000000 6 C 1.383156 2.497045 2.894022 2.399875 1.409452 7 H 1.102163 2.204291 3.512375 3.819530 3.405478 8 H 2.127663 1.121492 2.189523 3.303431 3.535054 9 H 3.282651 2.189812 1.120008 2.117959 3.002156 10 H 3.817568 3.507198 2.203379 1.101619 2.170053 11 H 3.391591 3.994050 3.484636 2.168050 1.100220 12 H 2.164552 3.481677 3.990888 3.394819 2.177422 13 H 3.251001 2.137180 1.118176 2.140156 3.362134 14 H 2.105136 1.110457 2.149003 3.232175 3.767506 15 C 2.820376 2.910946 3.482428 3.786838 4.172351 16 C 2.200000 2.792984 3.118814 2.857454 2.934938 17 C 3.015660 3.180192 2.794821 2.200000 2.725385 18 C 3.823193 3.448067 2.938919 2.937572 3.895202 19 H 2.440058 3.483564 3.980187 3.530628 3.178906 20 H 3.761417 4.062534 3.461073 2.430509 2.778320 21 O 3.338981 3.474710 4.375767 4.862728 5.133839 22 O 4.906764 4.320308 3.507135 3.534868 4.687428 23 O 3.706631 3.284878 3.350501 3.786917 4.588685 6 7 8 9 10 6 C 0.000000 7 H 2.163805 0.000000 8 H 3.030789 2.567006 0.000000 9 H 3.500686 4.232555 2.325180 0.000000 10 H 3.407948 4.902716 4.251308 2.570376 0.000000 11 H 2.175316 4.308219 4.580344 3.857956 2.521788 12 H 1.100213 2.509534 3.880827 4.538220 4.315935 13 H 3.793582 4.122619 2.880377 1.817845 2.486208 14 H 3.328089 2.459074 1.810567 2.918896 4.100877 15 C 3.755746 2.953881 3.896421 4.561705 4.485746 16 C 2.626200 2.646880 3.856136 4.212552 3.595591 17 C 3.102989 3.777367 4.284851 3.845429 2.561072 18 C 4.273791 4.507943 4.514010 3.933540 3.076657 19 H 2.597069 2.608497 4.429659 5.014717 4.297091 20 H 3.461773 4.567582 5.120824 4.381349 2.447675 21 O 4.460146 3.065653 4.247352 5.378469 5.636802 22 O 5.287201 5.650685 5.298253 4.297249 3.316968 23 O 4.554167 4.090216 4.275369 4.366500 4.208050 11 12 13 14 15 11 H 0.000000 12 H 2.501801 0.000000 13 H 4.291236 4.888699 0.000000 14 H 4.859928 4.253355 2.202341 0.000000 15 C 5.062668 4.454229 3.249036 2.265873 0.000000 16 C 3.698239 3.270468 3.236132 2.729497 1.492967 17 C 3.347850 3.896398 2.712984 3.234565 2.320602 18 C 4.616585 5.183997 2.279635 3.127371 2.277926 19 H 3.753564 2.863694 4.259928 3.529288 2.233278 20 H 3.036933 4.107365 3.460954 4.267482 3.339579 21 O 6.051486 5.022358 4.166899 2.649953 1.215987 22 O 5.309597 6.235802 2.623889 4.002092 3.402279 23 O 5.464350 5.419644 2.685748 2.552979 1.406035 16 17 18 19 20 16 C 0.000000 17 C 1.395809 0.000000 18 C 2.326238 1.487103 0.000000 19 H 1.093027 2.227010 3.343353 0.000000 20 H 2.238732 1.092216 2.229007 2.716802 0.000000 21 O 2.501322 3.522485 3.402650 2.896686 4.515363 22 O 3.528643 2.496679 1.215704 4.522175 2.892334 23 O 2.358057 2.352834 1.409199 3.332199 3.327338 21 22 23 21 O 0.000000 22 O 4.433204 0.000000 23 O 2.232772 2.235713 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 1.431519 1.316927 0.215643 2 6 0 0.948988 0.650591 1.462404 3 6 0 0.939249 -0.869445 1.384140 4 6 0 1.389728 -1.404928 0.062316 5 6 0 2.334132 -0.717245 -0.681702 6 6 0 2.355420 0.689706 -0.600519 7 1 0 1.307640 2.411710 0.186189 8 1 0 1.587055 1.003789 2.314382 9 1 0 1.602921 -1.316703 2.167670 10 1 0 1.218682 -2.482370 -0.090740 11 1 0 2.928960 -1.227167 -1.454129 12 1 0 2.976799 1.269382 -1.299327 13 1 0 -0.111423 -1.201595 1.574093 14 1 0 -0.090989 0.999824 1.634450 15 6 0 -1.349003 1.192759 -0.240212 16 6 0 -0.228243 0.660092 -1.070341 17 6 0 -0.361106 -0.729294 -1.085770 18 6 0 -1.516303 -1.078897 -0.216994 19 1 0 0.171306 1.284540 -1.873542 20 1 0 -0.071737 -1.421362 -1.879648 21 8 0 -1.752507 2.306108 0.035942 22 8 0 -2.072942 -2.115170 0.089972 23 8 0 -2.072737 0.111357 0.292436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2318679 0.8703269 0.6661113 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4807999991 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.467193168387E-01 A.U. after 20 cycles Convg = 0.5385D-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 -0.001393966 -0.002472222 -0.012597397 2 6 -0.010392316 -0.001005375 0.001319852 3 6 -0.007298610 0.002817241 0.004313555 4 6 0.000974019 -0.001547090 -0.011021640 5 6 0.002162098 0.000630503 0.003804375 6 6 -0.000180802 -0.003250357 0.001498200 7 1 0.000182044 -0.000404416 0.002385008 8 1 0.000460729 -0.001031632 -0.000962610 9 1 0.001481872 0.000723177 -0.001857102 10 1 -0.000860690 -0.000233893 -0.000240147 11 1 0.000505295 0.000108422 -0.000805664 12 1 0.000000668 -0.000471744 -0.000043545 13 1 0.005364222 -0.005811859 -0.003057733 14 1 0.012083241 0.004433863 -0.001076286 15 6 -0.005131285 -0.005620286 -0.001657474 16 6 0.001101776 0.005964297 0.019844645 17 6 -0.006065472 0.000423299 0.001659231 18 6 -0.003963945 0.006675357 0.000858636 19 1 -0.001692621 -0.000475968 -0.002908346 20 1 -0.002155449 0.000645246 -0.002708097 21 8 0.003970585 0.008385922 0.000725859 22 8 0.005534025 -0.007230175 0.000554864 23 8 0.005314581 -0.001252309 0.001971814 ------------------------------------------------------------------- Cartesian Forces: Max 0.019844645 RMS 0.004798796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012231047 RMS 0.002795939 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= -4.76D-03 DEPred=-5.72D-03 R= 8.32D-01 SS= 1.41D+00 RLast= 5.32D-01 DXNew= 4.0363D+00 1.5972D+00 Trust test= 8.32D-01 RLast= 5.32D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00977 0.01412 0.01673 0.01836 0.02073 Eigenvalues --- 0.02117 0.02284 0.02346 0.02381 0.02571 Eigenvalues --- 0.02612 0.02908 0.03223 0.03647 0.04029 Eigenvalues --- 0.04267 0.05085 0.05863 0.06357 0.07111 Eigenvalues --- 0.07692 0.08690 0.10461 0.11262 0.11942 Eigenvalues --- 0.12994 0.13987 0.14852 0.14911 0.15680 Eigenvalues --- 0.15892 0.17462 0.17918 0.18718 0.19908 Eigenvalues --- 0.20256 0.20770 0.21668 0.26919 0.28994 Eigenvalues --- 0.29643 0.30828 0.31005 0.31143 0.32322 Eigenvalues --- 0.32916 0.33560 0.33571 0.33684 0.33777 Eigenvalues --- 0.33907 0.34662 0.37112 0.40175 0.42443 Eigenvalues --- 0.44263 0.52832 0.54196 0.57072 0.96982 Eigenvalues --- 1.015901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.97503776D-03 EMin= 9.77377983D-03 Quartic linear search produced a step of -0.03469. Iteration 1 RMS(Cart)= 0.08829339 RMS(Int)= 0.00480968 Iteration 2 RMS(Cart)= 0.00590928 RMS(Int)= 0.00093990 Iteration 3 RMS(Cart)= 0.00002857 RMS(Int)= 0.00093982 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00093982 Iteration 1 RMS(Cart)= 0.00034834 RMS(Int)= 0.00011256 Iteration 2 RMS(Cart)= 0.00010289 RMS(Int)= 0.00012372 Iteration 3 RMS(Cart)= 0.00003047 RMS(Int)= 0.00013077 Iteration 4 RMS(Cart)= 0.00000907 RMS(Int)= 0.00013312 Iteration 5 RMS(Cart)= 0.00000273 RMS(Int)= 0.00013385 Iteration 6 RMS(Cart)= 0.00000083 RMS(Int)= 0.00013406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82276 -0.00075 0.00033 -0.01244 -0.01176 2.81099 R2 2.61379 0.00017 -0.00041 0.00849 0.00805 2.62184 R3 2.08279 -0.00012 0.00017 -0.00422 -0.00405 2.07874 R4 4.15740 0.00112 0.00000 0.00000 0.00000 4.15739 R5 4.61104 0.00272 -0.00242 0.08581 0.08463 4.69567 R6 2.87632 0.00016 -0.00113 0.03057 0.03054 2.90686 R7 2.11931 0.00063 -0.00021 0.00320 0.00300 2.12231 R8 2.09846 0.01223 0.00019 0.02774 0.02897 2.12743 R9 2.82632 -0.00371 0.00018 -0.01816 -0.01627 2.81005 R10 2.11651 0.00160 -0.00024 0.00666 0.00643 2.12293 R11 2.11305 0.00267 -0.00064 0.01211 0.01206 2.12511 R12 2.61737 -0.00375 -0.00071 0.01146 0.01080 2.62817 R13 2.08176 0.00017 0.00010 -0.00175 -0.00165 2.08011 R14 4.15740 0.00719 0.00000 0.00000 0.00000 4.15740 R15 4.59300 0.00033 -0.00473 0.00622 0.00523 4.59823 R16 2.66348 -0.00312 -0.00001 -0.00228 -0.00228 2.66120 R17 2.07911 -0.00055 -0.00012 0.00169 0.00157 2.08069 R18 2.07910 -0.00024 -0.00010 0.00177 0.00167 2.08077 R19 4.30789 0.00365 -0.00809 0.17475 0.16542 4.47330 R20 4.28188 0.00462 -0.00809 0.19028 0.18289 4.46477 R21 2.82130 -0.00121 -0.00012 -0.00780 -0.00863 2.81267 R22 2.29788 0.00929 -0.00008 0.00639 0.00631 2.30420 R23 2.65702 0.00332 -0.00013 0.00552 0.00511 2.66213 R24 2.63770 0.00294 -0.00085 0.02717 0.02558 2.66328 R25 2.06552 -0.00076 -0.00030 0.00646 0.00558 2.07111 R26 2.81022 0.00863 0.00057 0.00685 0.00647 2.81669 R27 2.06399 0.00019 -0.00016 0.01077 0.00901 2.07300 R28 2.29735 0.00902 -0.00018 0.01054 0.01037 2.30771 R29 2.66300 0.00428 -0.00012 0.00688 0.00646 2.66946 A1 2.10134 0.00153 0.00040 0.00269 0.00333 2.10467 A2 2.01429 -0.00036 -0.00027 0.00605 0.00519 2.01948 A3 2.10568 -0.00035 -0.00029 0.00536 0.00466 2.11034 A4 1.98738 -0.00314 -0.00034 0.00155 0.00102 1.98840 A5 1.88578 0.00157 0.00062 -0.02156 -0.02201 1.86377 A6 1.86665 0.00496 -0.00044 0.06392 0.06360 1.93025 A7 1.93608 -0.00081 0.00026 -0.02750 -0.02703 1.90905 A8 1.89236 -0.00158 0.00026 0.00158 -0.00026 1.89210 A9 1.89240 -0.00073 -0.00041 -0.01559 -0.01526 1.87714 A10 1.98348 0.00217 0.00013 0.00334 0.00297 1.98645 A11 1.93803 -0.00149 0.00085 -0.02734 -0.02619 1.91184 A12 1.86913 0.00304 0.00031 0.02335 0.02316 1.89229 A13 1.87217 -0.00030 0.00104 -0.01178 -0.01076 1.86141 A14 1.90371 -0.00312 -0.00234 0.01190 0.00968 1.91339 A15 1.89581 -0.00047 -0.00016 0.00112 0.00095 1.89677 A16 2.09713 0.00062 0.00025 0.00026 0.00043 2.09755 A17 2.01109 0.00085 -0.00033 0.00749 0.00713 2.01821 A18 2.11395 -0.00145 -0.00036 -0.00099 -0.00143 2.11253 A19 2.06574 0.00042 -0.00026 0.00655 0.00628 2.07202 A20 2.11257 -0.00030 0.00010 -0.00239 -0.00267 2.10990 A21 2.08854 0.00011 0.00001 0.00302 0.00266 2.09120 A22 2.06754 -0.00011 -0.00013 0.00379 0.00369 2.07123 A23 2.10961 0.00053 0.00005 -0.00125 -0.00139 2.10822 A24 2.09196 -0.00042 -0.00014 0.00230 0.00192 2.09388 A25 2.01486 -0.00363 0.00366 -0.13444 -0.13195 1.88291 A26 2.00265 0.00008 0.00423 -0.08124 -0.07889 1.92376 A27 1.58366 -0.00041 -0.00146 0.03433 0.03078 1.61443 A28 1.64517 0.00106 0.00136 -0.02988 -0.02651 1.61866 A29 1.47753 -0.00004 0.00085 0.00579 0.00540 1.48293 A30 2.34907 -0.00189 -0.00025 0.00676 0.00677 2.35584 A31 1.89931 0.00094 0.00025 -0.00774 -0.00799 1.89132 A32 2.03460 0.00093 -0.00003 0.00080 0.00100 2.03561 A33 1.86485 0.00297 0.00022 0.01445 0.01339 1.87824 A34 2.07051 0.00100 -0.00009 0.03050 0.03033 2.10083 A35 2.20849 -0.00103 0.00127 -0.00218 -0.00232 2.20617 A36 1.87705 -0.00289 -0.00023 -0.01223 -0.01381 1.86325 A37 2.23133 -0.00148 0.00035 -0.03215 -0.03079 2.20054 A38 2.07313 0.00409 -0.00062 0.01302 0.01082 2.08396 A39 1.56373 0.00321 -0.00144 0.06674 0.06261 1.62634 A40 1.60871 -0.00388 0.00094 -0.05043 -0.04792 1.56079 A41 1.57557 0.00043 0.00102 -0.03246 -0.03157 1.54400 A42 2.35123 0.00227 -0.00013 0.00369 0.00389 2.35511 A43 1.89585 -0.00016 0.00019 0.00023 0.00051 1.89635 A44 2.03520 -0.00208 -0.00008 -0.00331 -0.00386 2.03134 A45 1.88538 -0.00065 -0.00039 0.01038 0.00882 1.89420 D1 -0.52212 0.00219 0.00055 0.02160 0.02226 -0.49986 D2 1.63704 0.00016 0.00112 -0.02900 -0.02739 1.60965 D3 -2.61210 0.00266 0.00073 -0.02502 -0.02403 -2.63613 D4 2.98770 -0.00005 0.00107 -0.01978 -0.01874 2.96896 D5 -1.13632 -0.00208 0.00164 -0.07038 -0.06839 -1.20471 D6 0.89773 0.00042 0.00125 -0.06640 -0.06503 0.83269 D7 0.55807 -0.00092 0.00006 -0.02051 -0.02018 0.53789 D8 -2.76328 -0.00095 -0.00125 0.01035 0.00914 -2.75413 D9 -2.97108 0.00146 -0.00047 0.02315 0.02306 -2.94802 D10 -0.00924 0.00143 -0.00179 0.05401 0.05238 0.04314 D11 -0.02001 -0.00103 -0.00078 -0.00430 -0.00548 -0.02550 D12 2.09250 -0.00099 0.00136 -0.03757 -0.03626 2.05624 D13 -2.12352 -0.00055 0.00185 -0.03737 -0.03613 -2.15965 D14 -2.15168 -0.00018 -0.00155 0.04388 0.04214 -2.10954 D15 -0.03917 -0.00014 0.00059 0.01061 0.01137 -0.02780 D16 2.02800 0.00030 0.00108 0.01081 0.01149 2.03949 D17 2.05537 0.00217 -0.00136 0.07826 0.07621 2.13159 D18 -2.11531 0.00221 0.00077 0.04499 0.04544 -2.06987 D19 -0.04813 0.00265 0.00126 0.04520 0.04556 -0.00257 D20 0.68780 -0.00432 0.00015 -0.00459 -0.00204 0.68576 D21 -1.46225 -0.00259 0.00067 -0.04557 -0.04360 -1.50585 D22 2.71745 -0.00026 0.00044 -0.00427 -0.00258 2.71488 D23 0.55289 -0.00063 0.00059 -0.01563 -0.01465 0.53824 D24 -2.95269 -0.00090 -0.00070 0.00357 0.00316 -2.94953 D25 -1.59612 0.00007 -0.00139 0.02555 0.02418 -1.57194 D26 1.18149 -0.00021 -0.00269 0.04476 0.04199 1.22348 D27 2.63680 0.00245 -0.00052 0.02441 0.02392 2.66072 D28 -0.86878 0.00217 -0.00181 0.04362 0.04173 -0.82704 D29 1.41294 -0.00197 -0.00295 0.01557 0.01222 1.42516 D30 -0.74059 -0.00462 -0.00194 -0.00999 -0.01233 -0.75292 D31 -2.77585 -0.00228 -0.00184 -0.00311 -0.00535 -2.78120 D32 -0.56568 0.00174 0.00011 0.01668 0.01661 -0.54907 D33 2.76978 0.00032 0.00098 -0.02585 -0.02497 2.74482 D34 2.96159 0.00152 0.00146 -0.00547 -0.00399 2.95760 D35 0.01387 0.00010 0.00233 -0.04800 -0.04557 -0.03170 D36 -0.00202 -0.00038 -0.00034 0.00110 0.00066 -0.00137 D37 -2.96573 -0.00045 0.00094 -0.02907 -0.02806 -2.99379 D38 2.94844 0.00097 -0.00118 0.04240 0.04117 2.98960 D39 -0.01527 0.00090 0.00010 0.01224 0.01245 -0.00282 D40 0.12493 -0.00470 0.00012 -0.08144 -0.08113 0.04380 D41 2.47652 -0.00239 -0.00006 -0.07605 -0.07680 2.39972 D42 -1.77090 -0.00455 -0.00002 -0.08204 -0.08073 -1.85163 D43 0.05416 -0.00582 -0.00200 -0.07973 -0.08199 -0.02782 D44 -2.29907 -0.00396 -0.00168 -0.08782 -0.08966 -2.38873 D45 1.95372 -0.00483 -0.00165 -0.09085 -0.09267 1.86105 D46 1.54311 -0.00332 -0.00139 -0.05980 -0.06392 1.47919 D47 -2.10585 0.00122 0.00150 0.00897 0.01055 -2.09530 D48 -3.05198 -0.00248 -0.00096 -0.06693 -0.06965 -3.12163 D49 -0.41775 0.00206 0.00194 0.00184 0.00482 -0.41293 D50 0.06647 -0.00312 -0.00177 -0.07778 -0.07995 -0.01347 D51 2.70070 0.00142 0.00112 -0.00900 -0.00547 2.69522 D52 -1.60963 0.00249 0.00188 -0.00188 0.00250 -1.60713 D53 -0.05707 0.00195 0.00060 0.03730 0.03764 -0.01944 D54 3.06609 0.00139 -0.00006 0.02878 0.02961 3.09570 D55 -0.04813 0.00310 0.00216 0.08399 0.08700 0.03887 D56 2.60950 0.00356 0.00086 0.01942 0.02340 2.63290 D57 -2.63020 -0.00282 -0.00056 -0.00492 -0.00609 -2.63629 D58 0.02743 -0.00237 -0.00186 -0.06950 -0.06968 -0.04226 D59 -1.55859 -0.00362 -0.00246 -0.05279 -0.05444 -1.61303 D60 3.10744 -0.00144 -0.00236 -0.04807 -0.04941 3.05802 D61 0.01486 -0.00209 -0.00187 -0.06456 -0.06666 -0.05180 D62 2.01559 -0.00245 -0.00162 0.01877 0.01699 2.03258 D63 0.39843 -0.00026 -0.00152 0.02349 0.02202 0.42045 D64 -2.69415 -0.00091 -0.00104 0.00700 0.00478 -2.68937 D65 1.59219 0.00348 -0.00044 0.07428 0.07184 1.66404 D66 0.02725 -0.00006 0.00073 0.01479 0.01641 0.04366 D67 -3.07539 -0.00070 0.00112 0.00148 0.00256 -3.07283 Item Value Threshold Converged? Maximum Force 0.011707 0.000450 NO RMS Force 0.002711 0.000300 NO Maximum Displacement 0.344986 0.001800 NO RMS Displacement 0.090042 0.001200 NO Predicted change in Energy=-5.706230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771926 0.428861 0.728223 2 6 0 2.036297 -0.162108 0.213615 3 6 0 2.058393 -1.700098 0.230787 4 6 0 0.824355 -2.312117 0.790963 5 6 0 -0.400827 -1.669138 0.650450 6 6 0 -0.426430 -0.261509 0.617508 7 1 0 0.784487 1.517037 0.888728 8 1 0 2.157624 0.200587 -0.842337 9 1 0 2.161119 -2.086154 -0.819192 10 1 0 0.878302 -3.392760 0.993313 11 1 0 -1.344925 -2.232656 0.709107 12 1 0 -1.389176 0.271986 0.647732 13 1 0 2.950818 -2.036022 0.826910 14 1 0 2.918010 0.212743 0.804769 15 6 0 2.364529 0.351809 3.097466 16 6 0 0.967524 -0.100653 2.854569 17 6 0 0.973098 -1.509838 2.834056 18 6 0 2.371787 -1.938236 3.120085 19 1 0 0.122020 0.542601 3.123871 20 1 0 0.140251 -2.163438 3.121356 21 8 0 2.910062 1.434976 3.223580 22 8 0 2.926619 -3.012218 3.293369 23 8 0 3.182065 -0.786981 3.236513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487514 0.000000 3 C 2.536711 1.538244 0.000000 4 C 2.742197 2.534693 1.487015 0.000000 5 C 2.404786 2.898540 2.494962 1.390769 0.000000 6 C 1.387417 2.497606 2.897143 2.408224 1.408247 7 H 1.100022 2.200530 3.522170 3.830609 3.407853 8 H 2.106876 1.123077 2.184959 3.280085 3.502850 9 H 3.263380 2.187287 1.123408 2.104898 2.982837 10 H 3.832280 3.519374 2.199810 1.100747 2.173614 11 H 3.400749 3.995665 3.477784 2.172278 1.101051 12 H 2.168283 3.480052 3.993581 3.405558 2.178257 13 H 3.291346 2.173484 1.124558 2.144613 3.376280 14 H 2.158296 1.125787 2.174249 3.280015 3.818373 15 C 2.855807 2.947616 3.538628 3.845593 4.209431 16 C 2.199998 2.849682 3.260744 3.028124 3.031612 17 C 2.869417 3.132647 2.826849 2.200001 2.584798 18 C 3.726084 3.422682 2.915986 2.821195 3.722755 19 H 2.484843 3.553964 4.141156 3.753018 3.359013 20 H 3.584148 4.006903 3.499907 2.433277 2.577300 21 O 3.436670 3.517674 4.417108 4.930365 5.217136 22 O 4.802468 4.289602 3.443093 3.342408 4.456544 23 O 3.684909 3.292592 3.336287 3.723647 4.505889 6 7 8 9 10 6 C 0.000000 7 H 2.168665 0.000000 8 H 3.003667 2.571990 0.000000 9 H 3.476902 4.218423 2.286861 0.000000 10 H 3.412959 4.911807 4.233015 2.576433 0.000000 11 H 2.176567 4.315884 4.538227 3.827467 2.523757 12 H 1.101095 2.516554 3.847752 4.507470 4.323337 13 H 3.820805 4.161856 2.901372 1.826414 2.482690 14 H 3.383085 2.502029 1.814192 2.914629 4.146759 15 C 3.783623 2.955133 3.948129 4.617927 4.545121 16 C 2.640725 2.552441 3.895407 4.343202 3.782883 17 C 2.903462 3.603033 4.224277 3.884553 2.634904 18 C 4.111487 4.408785 4.507906 3.947678 2.978137 19 H 2.688726 2.526707 4.471181 5.159072 4.538536 20 H 3.194952 4.352651 5.036792 4.429199 2.566032 21 O 4.560905 3.158533 4.315270 5.413250 5.692906 22 O 5.096035 5.557443 5.293159 4.284477 3.103333 23 O 4.489604 4.070500 4.319928 4.379374 4.138762 11 12 13 14 15 11 H 0.000000 12 H 2.505785 0.000000 13 H 4.301854 4.918796 0.000000 14 H 4.915460 4.310455 2.249114 0.000000 15 C 5.113097 4.483065 3.346774 2.362655 0.000000 16 C 3.807343 3.250081 3.433731 2.846804 1.488403 17 C 3.226624 3.679028 2.866511 3.296661 2.339058 18 C 4.439983 5.014226 2.367170 3.207142 2.290168 19 H 3.960437 2.913454 4.464015 3.647547 2.250765 20 H 2.833634 3.793317 3.630429 4.327674 3.357745 21 O 6.154592 5.144996 4.218236 2.710085 1.219328 22 O 5.052941 6.034193 2.652728 4.073522 3.416285 23 O 5.382508 5.359052 2.723925 2.642451 1.408737 16 17 18 19 20 16 C 0.000000 17 C 1.409345 0.000000 18 C 2.327909 1.490526 0.000000 19 H 1.095982 2.240721 3.349032 0.000000 20 H 2.238446 1.096983 2.242872 2.706102 0.000000 21 O 2.503553 3.546193 3.417456 2.929070 4.542124 22 O 3.536638 2.506862 1.221189 4.531141 2.917853 23 O 2.349705 2.358819 1.412619 3.338315 3.340738 21 22 23 21 O 0.000000 22 O 4.447772 0.000000 23 O 2.238581 2.240572 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 -1.283487 -1.434351 0.166361 2 6 0 -0.896500 -0.784793 1.447382 3 6 0 -1.030105 0.747589 1.435155 4 6 0 -1.489049 1.299927 0.133038 5 6 0 -2.333113 0.555245 -0.683810 6 6 0 -2.227214 -0.848892 -0.665229 7 1 0 -1.041699 -2.504125 0.081677 8 1 0 -1.565762 -1.210908 2.242251 9 1 0 -1.785519 1.065043 2.203673 10 1 0 -1.415793 2.393111 0.027082 11 1 0 -2.969922 1.046346 -1.435879 12 1 0 -2.782692 -1.452177 -1.400010 13 1 0 -0.033376 1.193342 1.704350 14 1 0 0.163856 -1.047054 1.719887 15 6 0 1.522970 -1.065839 -0.212623 16 6 0 0.374830 -0.741792 -1.102630 17 6 0 0.215738 0.658543 -1.100791 18 6 0 1.304955 1.213652 -0.248072 19 1 0 0.086234 -1.428153 -1.906866 20 1 0 -0.186827 1.264093 -1.922144 21 8 0 2.089488 -2.091607 0.124452 22 8 0 1.687006 2.337118 0.040311 23 8 0 2.045675 0.140083 0.294399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2118730 0.8836320 0.6760361 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4426255109 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.486723375710E-01 A.U. after 20 cycles Convg = 0.6058D-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 -0.003657551 -0.001412334 -0.002594254 2 6 -0.000212484 -0.010933607 0.001144882 3 6 -0.001496357 0.011197299 0.002532249 4 6 -0.007957092 0.007356735 -0.005835134 5 6 0.003745457 0.000576037 -0.002066375 6 6 0.002022638 -0.001361869 -0.002300075 7 1 -0.000543175 0.001664515 -0.000891601 8 1 0.001558306 -0.000345263 -0.000893361 9 1 0.002563900 0.000474775 -0.000194086 10 1 -0.000551460 -0.000203779 0.001636585 11 1 0.001016716 0.000647044 0.000804110 12 1 0.000948349 -0.000880852 0.000632123 13 1 0.000858522 -0.001795582 -0.003738000 14 1 -0.000982057 0.001497679 -0.002604572 15 6 -0.004314857 -0.005684725 0.001192329 16 6 -0.003277299 -0.010281515 0.000851887 17 6 0.002691868 0.004991199 0.018946274 18 6 -0.000331949 0.002707376 0.000529800 19 1 0.001880315 -0.001544166 -0.003596444 20 1 0.001298201 0.002048449 -0.002584618 21 8 0.001202647 0.000556610 -0.000648906 22 8 -0.000396444 0.002990051 -0.001133669 23 8 0.003933806 -0.002264077 0.000810857 ------------------------------------------------------------------- Cartesian Forces: Max 0.018946274 RMS 0.004066757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011008241 RMS 0.002568051 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= -1.95D-03 DEPred=-5.71D-03 R= 3.42D-01 Trust test= 3.42D-01 RLast= 4.95D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01270 0.01515 0.01696 0.01842 0.02101 Eigenvalues --- 0.02167 0.02259 0.02358 0.02463 0.02534 Eigenvalues --- 0.02642 0.03222 0.03254 0.03687 0.04120 Eigenvalues --- 0.04192 0.05447 0.05966 0.06351 0.07068 Eigenvalues --- 0.07792 0.08555 0.11146 0.11322 0.12330 Eigenvalues --- 0.13618 0.14110 0.14962 0.15114 0.15790 Eigenvalues --- 0.15952 0.17459 0.18141 0.18978 0.20125 Eigenvalues --- 0.20572 0.21131 0.21508 0.27736 0.29326 Eigenvalues --- 0.29891 0.30549 0.31009 0.31129 0.32677 Eigenvalues --- 0.33521 0.33560 0.33654 0.33679 0.33761 Eigenvalues --- 0.33931 0.34363 0.37082 0.39248 0.42734 Eigenvalues --- 0.44161 0.52781 0.54921 0.57792 0.97097 Eigenvalues --- 1.007481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.85017425D-03 EMin= 1.27024059D-02 Quartic linear search produced a step of -0.36075. Iteration 1 RMS(Cart)= 0.03382615 RMS(Int)= 0.00074599 Iteration 2 RMS(Cart)= 0.00086197 RMS(Int)= 0.00029027 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00029027 Iteration 1 RMS(Cart)= 0.00014583 RMS(Int)= 0.00004693 Iteration 2 RMS(Cart)= 0.00004279 RMS(Int)= 0.00005156 Iteration 3 RMS(Cart)= 0.00001258 RMS(Int)= 0.00005447 Iteration 4 RMS(Cart)= 0.00000371 RMS(Int)= 0.00005543 Iteration 5 RMS(Cart)= 0.00000110 RMS(Int)= 0.00005572 Iteration 6 RMS(Cart)= 0.00000033 RMS(Int)= 0.00005581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81099 0.00126 0.00424 -0.00297 0.00104 2.81203 R2 2.62184 -0.00448 -0.00290 -0.00133 -0.00430 2.61754 R3 2.07874 0.00151 0.00146 0.00202 0.00348 2.08222 R4 4.15739 0.00904 0.00000 0.00000 0.00000 4.15740 R5 4.69567 -0.00114 -0.03053 -0.03646 -0.06757 4.62810 R6 2.90686 -0.01101 -0.01102 -0.01824 -0.02965 2.87721 R7 2.12231 0.00090 -0.00108 0.00310 0.00202 2.12433 R8 2.12743 -0.00251 -0.01045 0.01332 0.00248 2.12991 R9 2.81005 0.00228 0.00587 -0.00429 0.00110 2.81115 R10 2.12293 0.00025 -0.00232 0.00382 0.00150 2.12444 R11 2.12511 0.00227 -0.00435 0.00750 0.00284 2.12794 R12 2.62817 -0.00652 -0.00390 -0.00773 -0.01160 2.61657 R13 2.08011 0.00047 0.00059 0.00084 0.00144 2.08155 R14 4.15740 0.00300 0.00000 0.00000 0.00000 4.15740 R15 4.59823 0.00174 -0.00189 -0.00577 -0.00894 4.58928 R16 2.66120 -0.00643 0.00082 -0.01575 -0.01497 2.64623 R17 2.08069 -0.00116 -0.00057 -0.00267 -0.00323 2.07745 R18 2.08077 -0.00124 -0.00060 -0.00236 -0.00296 2.07781 R19 4.47330 0.00148 -0.05967 0.07089 0.01129 4.48459 R20 4.46477 -0.00001 -0.06598 0.07142 0.00537 4.47014 R21 2.81267 0.00171 0.00311 0.00414 0.00749 2.82017 R22 2.30420 0.00097 -0.00228 0.00689 0.00461 2.30881 R23 2.66213 0.00107 -0.00184 0.00745 0.00559 2.66771 R24 2.66328 -0.00924 -0.00923 -0.00088 -0.00975 2.65353 R25 2.07111 -0.00271 -0.00201 -0.00061 -0.00238 2.06873 R26 2.81669 -0.00451 -0.00233 0.00711 0.00523 2.82192 R27 2.07300 -0.00363 -0.00325 -0.00255 -0.00526 2.06774 R28 2.30771 -0.00297 -0.00374 0.00489 0.00115 2.30886 R29 2.66946 -0.00410 -0.00233 0.00133 -0.00087 2.66860 A1 2.10467 0.00020 -0.00120 0.00201 0.00070 2.10537 A2 2.01948 0.00028 -0.00187 0.00095 -0.00078 2.01870 A3 2.11034 -0.00092 -0.00168 -0.00371 -0.00528 2.10506 A4 1.98840 0.00106 -0.00037 -0.00566 -0.00594 1.98246 A5 1.86377 -0.00011 0.00794 0.00326 0.01152 1.87528 A6 1.93025 -0.00158 -0.02294 0.01888 -0.00420 1.92605 A7 1.90905 0.00005 0.00975 -0.01494 -0.00517 1.90388 A8 1.89210 0.00144 0.00009 0.00958 0.01039 1.90249 A9 1.87714 -0.00099 0.00550 -0.01237 -0.00697 1.87017 A10 1.98645 -0.00315 -0.00107 -0.00470 -0.00586 1.98059 A11 1.91184 0.00029 0.00945 -0.01789 -0.00841 1.90343 A12 1.89229 -0.00064 -0.00836 0.02174 0.01360 1.90589 A13 1.86141 0.00155 0.00388 0.00792 0.01195 1.87335 A14 1.91339 0.00412 -0.00349 0.01311 0.00956 1.92296 A15 1.89677 -0.00216 -0.00034 -0.02197 -0.02235 1.87441 A16 2.09755 0.00269 -0.00015 0.00482 0.00473 2.10228 A17 2.01821 -0.00048 -0.00257 0.00451 0.00192 2.02013 A18 2.11253 -0.00211 0.00051 -0.00959 -0.00907 2.10345 A19 2.07202 -0.00053 -0.00227 -0.00582 -0.00814 2.06388 A20 2.10990 0.00026 0.00096 0.00086 0.00187 2.11177 A21 2.09120 0.00012 -0.00096 0.00379 0.00286 2.09407 A22 2.07123 -0.00090 -0.00133 -0.00625 -0.00781 2.06342 A23 2.10822 0.00063 0.00050 0.00336 0.00384 2.11206 A24 2.09388 0.00016 -0.00069 0.00043 -0.00026 2.09362 A25 1.88291 0.00395 0.04760 -0.03679 0.01071 1.89362 A26 1.92376 -0.00014 0.02846 -0.04173 -0.01315 1.91061 A27 1.61443 0.00066 -0.01110 0.00908 -0.00133 1.61311 A28 1.61866 -0.00263 0.00956 -0.02125 -0.01232 1.60634 A29 1.48293 0.00080 -0.00195 0.00372 0.00209 1.48502 A30 2.35584 0.00129 -0.00244 -0.00045 -0.00293 2.35291 A31 1.89132 0.00154 0.00288 0.00715 0.00998 1.90130 A32 2.03561 -0.00278 -0.00036 -0.00635 -0.00672 2.02888 A33 1.87824 -0.00244 -0.00483 -0.00285 -0.00740 1.87084 A34 2.10083 0.00186 -0.01094 0.01383 0.00299 2.10383 A35 2.20617 -0.00014 0.00084 -0.00493 -0.00353 2.20264 A36 1.86325 0.00286 0.00498 -0.00047 0.00430 1.86755 A37 2.20054 -0.00076 0.01111 -0.00423 0.00592 2.20645 A38 2.08396 0.00025 -0.00390 0.02401 0.01993 2.10388 A39 1.62634 -0.00277 -0.02259 0.01266 -0.00921 1.61713 A40 1.56079 0.00233 0.01729 -0.02215 -0.00521 1.55558 A41 1.54400 -0.00010 0.01139 -0.00558 0.00577 1.54977 A42 2.35511 -0.00169 -0.00140 0.00190 0.00029 2.35540 A43 1.89635 0.00243 -0.00018 0.00618 0.00606 1.90241 A44 2.03134 -0.00073 0.00139 -0.00760 -0.00609 2.02525 A45 1.89420 -0.00426 -0.00318 -0.00938 -0.01234 1.88186 D1 -0.49986 -0.00133 -0.00803 -0.01909 -0.02715 -0.52701 D2 1.60965 -0.00069 0.00988 -0.03908 -0.02932 1.58034 D3 -2.63613 -0.00277 0.00867 -0.04199 -0.03327 -2.66940 D4 2.96896 0.00027 0.00676 -0.01590 -0.00916 2.95980 D5 -1.20471 0.00091 0.02467 -0.03589 -0.01132 -1.21603 D6 0.83269 -0.00117 0.02346 -0.03880 -0.01528 0.81742 D7 0.53789 0.00078 0.00728 0.02064 0.02783 0.56572 D8 -2.75413 0.00003 -0.00330 0.00201 -0.00137 -2.75550 D9 -2.94802 -0.00066 -0.00832 0.01823 0.00986 -2.93816 D10 0.04314 -0.00141 -0.01890 -0.00039 -0.01934 0.02380 D11 -0.02550 0.00114 0.00198 0.00221 0.00425 -0.02125 D12 2.05624 0.00125 0.01308 -0.00339 0.00973 2.06596 D13 -2.15965 -0.00156 0.01303 -0.02738 -0.01413 -2.17378 D14 -2.10954 0.00056 -0.01520 0.01233 -0.00289 -2.11243 D15 -0.02780 0.00067 -0.00410 0.00673 0.00258 -0.02522 D16 2.03949 -0.00214 -0.00415 -0.01726 -0.02127 2.01822 D17 2.13159 0.00090 -0.02749 0.02996 0.00247 2.13406 D18 -2.06987 0.00101 -0.01639 0.02437 0.00795 -2.06191 D19 -0.00257 -0.00180 -0.01644 0.00038 -0.01591 -0.01848 D20 0.68576 0.00396 0.00074 0.01766 0.01770 0.70346 D21 -1.50585 0.00269 0.01573 0.00531 0.02081 -1.48504 D22 2.71488 0.00240 0.00093 0.02461 0.02521 2.74009 D23 0.53824 0.00042 0.00528 0.01523 0.02048 0.55872 D24 -2.94953 0.00028 -0.00114 0.01248 0.01127 -2.93825 D25 -1.57194 0.00092 -0.00872 0.03504 0.02638 -1.54557 D26 1.22348 0.00077 -0.01515 0.03228 0.01717 1.24065 D27 2.66072 0.00046 -0.00863 0.04976 0.04115 2.70187 D28 -0.82704 0.00031 -0.01506 0.04701 0.03194 -0.79510 D29 1.42516 0.00107 -0.00441 0.00726 0.00291 1.42807 D30 -0.75292 0.00274 0.00445 -0.00992 -0.00539 -0.75831 D31 -2.78120 -0.00017 0.00193 -0.01426 -0.01220 -2.79340 D32 -0.54907 -0.00121 -0.00599 -0.01442 -0.02037 -0.56945 D33 2.74482 -0.00005 0.00901 -0.00597 0.00302 2.74784 D34 2.95760 -0.00145 0.00144 -0.01454 -0.01310 2.94450 D35 -0.03170 -0.00029 0.01644 -0.00608 0.01030 -0.02140 D36 -0.00137 -0.00019 -0.00024 -0.00375 -0.00400 -0.00536 D37 -2.99379 0.00051 0.01012 0.01445 0.02451 -2.96928 D38 2.98960 -0.00132 -0.01485 -0.01237 -0.02723 2.96238 D39 -0.00282 -0.00062 -0.00449 0.00584 0.00128 -0.00154 D40 0.04380 0.00485 0.02927 0.01646 0.04572 0.08952 D41 2.39972 0.00320 0.02771 0.01737 0.04539 2.44511 D42 -1.85163 0.00240 0.02912 0.01068 0.03932 -1.81231 D43 -0.02782 0.00380 0.02958 -0.01768 0.01213 -0.01570 D44 -2.38873 0.00272 0.03234 -0.01590 0.01648 -2.37225 D45 1.86105 0.00531 0.03343 -0.01115 0.02228 1.88332 D46 1.47919 0.00408 0.02306 0.02103 0.04487 1.52406 D47 -2.09530 0.00244 -0.00381 0.03160 0.02761 -2.06769 D48 -3.12163 0.00121 0.02513 -0.00009 0.02563 -3.09601 D49 -0.41293 -0.00043 -0.00174 0.01048 0.00836 -0.40457 D50 -0.01347 0.00300 0.02884 0.01399 0.04294 0.02947 D51 2.69522 0.00136 0.00197 0.02456 0.02568 2.72090 D52 -1.60713 -0.00210 -0.00090 -0.01645 -0.01818 -1.62531 D53 -0.01944 -0.00127 -0.01358 -0.00622 -0.01969 -0.03913 D54 3.09570 0.00022 -0.01068 0.00500 -0.00599 3.08972 D55 0.03887 -0.00335 -0.03138 -0.01565 -0.04704 -0.00817 D56 2.63290 0.00127 -0.00844 0.02790 0.01843 2.65133 D57 -2.63629 -0.00216 0.00220 -0.03307 -0.03051 -2.66680 D58 -0.04226 0.00246 0.02514 0.01048 0.03496 -0.00729 D59 -1.61303 0.00338 0.01964 0.01322 0.03288 -1.58015 D60 3.05802 0.00302 0.01783 0.03173 0.04944 3.10746 D61 -0.05180 0.00246 0.02405 0.01191 0.03614 -0.01565 D62 2.03258 -0.00041 -0.00613 -0.01700 -0.02312 2.00946 D63 0.42045 -0.00077 -0.00794 0.00150 -0.00656 0.41389 D64 -2.68937 -0.00133 -0.00172 -0.01831 -0.01985 -2.70922 D65 1.66404 -0.00380 -0.02592 0.00801 -0.01740 1.64664 D66 0.04366 -0.00081 -0.00592 -0.00341 -0.00958 0.03408 D67 -3.07283 -0.00122 -0.00093 -0.01921 -0.02014 -3.09296 Item Value Threshold Converged? Maximum Force 0.011251 0.000450 NO RMS Force 0.002393 0.000300 NO Maximum Displacement 0.138606 0.001800 NO RMS Displacement 0.033828 0.001200 NO Predicted change in Energy=-1.946607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775617 0.433042 0.722774 2 6 0 2.038261 -0.167125 0.213007 3 6 0 2.045397 -1.689336 0.244445 4 6 0 0.799077 -2.276415 0.805660 5 6 0 -0.416952 -1.636783 0.634366 6 6 0 -0.429030 -0.237274 0.588149 7 1 0 0.796329 1.522854 0.883974 8 1 0 2.171679 0.179219 -0.848100 9 1 0 2.155667 -2.077658 -0.804782 10 1 0 0.837447 -3.353699 1.032172 11 1 0 -1.363202 -2.192432 0.700794 12 1 0 -1.385234 0.304773 0.616878 13 1 0 2.939556 -2.043441 0.830190 14 1 0 2.919983 0.216267 0.801164 15 6 0 2.346589 0.337060 3.092931 16 6 0 0.958993 -0.148730 2.836518 17 6 0 0.997046 -1.551914 2.873488 18 6 0 2.412869 -1.943424 3.141988 19 1 0 0.096069 0.481202 3.075203 20 1 0 0.173896 -2.217007 3.151602 21 8 0 2.866126 1.436675 3.209770 22 8 0 2.999966 -3.002830 3.302498 23 8 0 3.201778 -0.776348 3.240751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488064 0.000000 3 C 2.519053 1.522553 0.000000 4 C 2.710825 2.517126 1.487595 0.000000 5 C 2.390441 2.892319 2.493584 1.384629 0.000000 6 C 1.385144 2.496634 2.889534 2.390325 1.400324 7 H 1.101864 2.201958 3.505329 3.800077 3.393767 8 H 2.116851 1.124145 2.168202 3.263295 3.492360 9 H 3.246780 2.167906 1.124203 2.115034 2.980585 10 H 3.799862 3.502462 2.202217 1.101508 2.163231 11 H 3.386465 3.988704 3.475616 2.166448 1.099340 12 H 2.167244 3.479386 3.985525 3.386648 2.169681 13 H 3.290461 2.171131 1.126059 2.153261 3.386719 14 H 2.156720 1.127098 2.169368 3.272877 3.820569 15 C 2.845138 2.939937 3.508685 3.802191 4.192584 16 C 2.199999 2.836894 3.205087 2.945675 2.992825 17 C 2.935072 3.174891 2.833689 2.200002 2.649578 18 C 3.765737 3.445940 2.931783 2.858957 3.793427 19 H 2.449086 3.519176 4.065010 3.639986 3.272115 20 H 3.644727 4.038963 3.497502 2.428544 2.649951 21 O 3.400390 3.498302 4.386193 4.882568 5.182417 22 O 4.838173 4.302448 3.462392 3.406728 4.545365 23 O 3.699877 3.300327 3.338954 3.735350 4.541893 6 7 8 9 10 6 C 0.000000 7 H 2.164964 0.000000 8 H 2.999995 2.587861 0.000000 9 H 3.465247 4.202783 2.257349 0.000000 10 H 3.393114 4.878977 4.218661 2.596225 0.000000 11 H 2.169795 4.301218 4.529811 3.829148 2.510221 12 H 1.099530 2.512823 3.848839 4.498342 4.300837 13 H 3.829909 4.161103 2.889032 1.813502 2.485244 14 H 3.386291 2.494781 1.811463 2.902642 4.139441 15 C 3.782573 2.947695 3.948067 4.589062 4.488422 16 C 2.643787 2.575477 3.892886 4.290904 3.679981 17 C 2.997457 3.667786 4.269286 3.892106 2.581152 18 C 4.184428 4.441499 4.525990 3.957420 2.986997 19 H 2.641472 2.525250 4.448781 5.083699 4.407956 20 H 3.294565 4.417706 5.072539 4.427168 2.494865 21 O 4.531341 3.114613 4.304620 5.382556 5.639605 22 O 5.174361 5.584541 5.295182 4.294012 3.154992 23 O 4.528760 4.077612 4.323530 4.376539 4.136498 11 12 13 14 15 11 H 0.000000 12 H 2.498712 0.000000 13 H 4.307281 4.925792 0.000000 14 H 4.915035 4.310068 2.259979 0.000000 15 C 5.087553 4.478659 3.337423 2.365496 0.000000 16 C 3.759072 3.260041 3.396750 2.849802 1.492368 17 C 3.271335 3.770257 2.861820 3.334468 2.331876 18 C 4.503349 5.084895 2.373144 3.225040 2.281974 19 H 3.862074 2.875543 4.415804 3.635372 2.255201 20 H 2.893049 3.900653 3.614963 4.357336 3.353699 21 O 6.111676 5.106697 4.216514 2.700681 1.221770 22 O 5.144205 6.114146 2.652618 4.077457 3.409646 23 O 5.412552 5.393905 2.735889 2.648826 1.411693 16 17 18 19 20 16 C 0.000000 17 C 1.404187 0.000000 18 C 2.329806 1.493294 0.000000 19 H 1.094724 2.232937 3.354226 0.000000 20 H 2.234598 1.094199 2.255647 2.700413 0.000000 21 O 2.507983 3.540933 3.411026 2.933300 4.538819 22 O 3.539576 2.510159 1.221797 4.541229 2.937169 23 O 2.363767 2.365846 1.412160 3.354738 3.354328 21 22 23 21 O 0.000000 22 O 4.442489 0.000000 23 O 2.238547 2.236462 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 -1.358166 -1.369961 0.179299 2 6 0 -0.930577 -0.730006 1.452860 3 6 0 -0.984409 0.791204 1.418372 4 6 0 -1.426772 1.339058 0.107986 5 6 0 -2.328564 0.640063 -0.676472 6 6 0 -2.295637 -0.759326 -0.637340 7 1 0 -1.165611 -2.452027 0.100816 8 1 0 -1.613624 -1.103669 2.263739 9 1 0 -1.713574 1.150418 2.194976 10 1 0 -1.290555 2.423656 -0.027704 11 1 0 -2.938259 1.154284 -1.433040 12 1 0 -2.880905 -1.342777 -1.362607 13 1 0 0.027450 1.203812 1.690225 14 1 0 0.114533 -1.054250 1.722971 15 6 0 1.446891 -1.127584 -0.230236 16 6 0 0.306980 -0.713337 -1.099814 17 6 0 0.284240 0.690600 -1.113466 18 6 0 1.404668 1.153970 -0.241768 19 1 0 -0.055126 -1.373626 -1.894369 20 1 0 -0.091804 1.326409 -1.920690 21 8 0 1.938644 -2.198344 0.092833 22 8 0 1.857581 2.243373 0.075816 23 8 0 2.065720 0.027431 0.294995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192761 0.8770701 0.6729897 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3183308797 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.505444939931E-01 A.U. after 16 cycles Convg = 0.2830D-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 -0.000246233 0.003986909 -0.005163079 2 6 0.000994110 -0.001294640 0.001879631 3 6 0.000403515 0.001627356 0.001806607 4 6 -0.000203870 -0.004393392 -0.005506267 5 6 -0.000556772 -0.004456106 0.000314029 6 6 -0.000101240 0.004816596 0.000310406 7 1 -0.000055822 0.000521163 -0.000155670 8 1 0.000613520 0.000884707 -0.000384600 9 1 0.000913284 -0.000978507 -0.000305945 10 1 0.000145047 -0.000677935 0.000188631 11 1 -0.000279646 -0.000314905 0.000035017 12 1 -0.000106915 0.000332227 -0.000077602 13 1 -0.000543480 -0.001181916 -0.002448726 14 1 -0.001190393 0.001190730 -0.002567051 15 6 -0.000274063 0.000191025 -0.000326040 16 6 0.001859474 -0.004736932 0.008643801 17 6 0.003095324 0.005096081 0.008313456 18 6 -0.000266707 -0.000222550 0.000279189 19 1 0.001546113 -0.000544803 -0.002015496 20 1 0.001219702 0.000547750 -0.001557133 21 8 -0.001552185 -0.003781824 -0.000717459 22 8 -0.002081963 0.003394271 -0.000899573 23 8 -0.003330799 -0.000005304 0.000353875 ------------------------------------------------------------------- Cartesian Forces: Max 0.008643801 RMS 0.002500179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006254034 RMS 0.001273735 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= -1.87D-03 DEPred=-1.95D-03 R= 9.62D-01 SS= 1.41D+00 RLast= 2.18D-01 DXNew= 4.0363D+00 6.5466D-01 Trust test= 9.62D-01 RLast= 2.18D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01244 0.01535 0.01650 0.01810 0.02102 Eigenvalues --- 0.02164 0.02264 0.02372 0.02447 0.02466 Eigenvalues --- 0.02662 0.03162 0.03269 0.03483 0.03866 Eigenvalues --- 0.04189 0.05419 0.05920 0.06510 0.07067 Eigenvalues --- 0.07807 0.08522 0.11211 0.11430 0.12467 Eigenvalues --- 0.13757 0.14143 0.14947 0.15026 0.15713 Eigenvalues --- 0.15908 0.17444 0.18150 0.18959 0.20130 Eigenvalues --- 0.20396 0.21028 0.22257 0.28004 0.29290 Eigenvalues --- 0.29922 0.30081 0.31009 0.31242 0.32656 Eigenvalues --- 0.33526 0.33546 0.33664 0.33705 0.33827 Eigenvalues --- 0.33883 0.34694 0.37141 0.42220 0.43990 Eigenvalues --- 0.47015 0.52954 0.54279 0.58421 0.96996 Eigenvalues --- 1.041011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.22610301D-04 EMin= 1.24415657D-02 Quartic linear search produced a step of -0.01092. Iteration 1 RMS(Cart)= 0.01471137 RMS(Int)= 0.00012877 Iteration 2 RMS(Cart)= 0.00012708 RMS(Int)= 0.00006211 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006211 Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000498 Iteration 2 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000553 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000601 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81203 0.00097 -0.00001 0.00053 0.00055 2.81259 R2 2.61754 0.00071 0.00005 0.00081 0.00087 2.61841 R3 2.08222 0.00049 -0.00004 0.00232 0.00228 2.08450 R4 4.15740 0.00472 0.00000 0.00000 0.00000 4.15740 R5 4.62810 0.00026 0.00074 -0.03233 -0.03153 4.59657 R6 2.87721 0.00167 0.00032 -0.00302 -0.00261 2.87460 R7 2.12433 0.00071 -0.00002 0.00282 0.00279 2.12712 R8 2.12991 -0.00182 -0.00003 -0.00618 -0.00616 2.12375 R9 2.81115 0.00124 -0.00001 0.00070 0.00073 2.81187 R10 2.12444 0.00071 -0.00002 0.00292 0.00290 2.12734 R11 2.12794 -0.00110 -0.00003 -0.00620 -0.00621 2.12173 R12 2.61657 0.00136 0.00013 -0.00022 -0.00010 2.61647 R13 2.08155 0.00071 -0.00002 0.00228 0.00227 2.08382 R14 4.15740 0.00453 0.00000 0.00000 0.00000 4.15740 R15 4.58928 0.00056 0.00010 -0.01674 -0.01652 4.57276 R16 2.64623 0.00625 0.00016 0.00967 0.00984 2.65607 R17 2.07745 0.00040 0.00004 0.00004 0.00008 2.07753 R18 2.07781 0.00025 0.00003 -0.00025 -0.00022 2.07759 R19 4.48459 0.00139 -0.00012 0.04524 0.04507 4.52966 R20 4.47014 0.00110 -0.00006 0.04437 0.04428 4.51442 R21 2.82017 -0.00350 -0.00008 -0.01105 -0.01116 2.80901 R22 2.30881 -0.00413 -0.00005 -0.00365 -0.00370 2.30511 R23 2.66771 -0.00242 -0.00006 -0.00467 -0.00479 2.66292 R24 2.65353 -0.00446 0.00011 -0.01000 -0.00992 2.64361 R25 2.06873 -0.00208 0.00003 -0.00458 -0.00457 2.06415 R26 2.82192 -0.00411 -0.00006 -0.01181 -0.01189 2.81003 R27 2.06774 -0.00188 0.00006 -0.00483 -0.00482 2.06292 R28 2.30886 -0.00406 -0.00001 -0.00432 -0.00434 2.30452 R29 2.66860 -0.00253 0.00001 -0.00613 -0.00619 2.66241 A1 2.10537 -0.00096 -0.00001 -0.00259 -0.00261 2.10275 A2 2.01870 0.00052 0.00001 0.00311 0.00314 2.02184 A3 2.10506 0.00044 0.00006 0.00070 0.00075 2.10580 A4 1.98246 0.00108 0.00006 0.00338 0.00343 1.98589 A5 1.87528 -0.00055 -0.00013 0.00117 0.00108 1.87637 A6 1.92605 -0.00053 0.00005 -0.00594 -0.00604 1.92001 A7 1.90388 0.00029 0.00006 -0.00021 -0.00024 1.90364 A8 1.90249 -0.00006 -0.00011 0.01152 0.01158 1.91406 A9 1.87017 -0.00030 0.00008 -0.01101 -0.01099 1.85919 A10 1.98059 0.00087 0.00006 0.00393 0.00400 1.98460 A11 1.90343 0.00030 0.00009 -0.00057 -0.00053 1.90290 A12 1.90589 -0.00013 -0.00015 0.01192 0.01186 1.91775 A13 1.87335 -0.00041 -0.00013 0.00369 0.00354 1.87689 A14 1.92296 -0.00026 -0.00010 -0.00438 -0.00458 1.91837 A15 1.87441 -0.00044 0.00024 -0.01602 -0.01580 1.85861 A16 2.10228 -0.00101 -0.00005 -0.00121 -0.00129 2.10099 A17 2.02013 0.00042 -0.00002 0.00388 0.00385 2.02398 A18 2.10345 0.00066 0.00010 0.00106 0.00114 2.10459 A19 2.06388 -0.00005 0.00009 0.00072 0.00082 2.06470 A20 2.11177 -0.00011 -0.00002 -0.00189 -0.00192 2.10985 A21 2.09407 0.00019 -0.00003 0.00167 0.00163 2.09570 A22 2.06342 0.00020 0.00009 0.00200 0.00212 2.06554 A23 2.11206 -0.00034 -0.00004 -0.00215 -0.00221 2.10985 A24 2.09362 0.00019 0.00000 0.00081 0.00080 2.09443 A25 1.89362 -0.00005 -0.00012 -0.02090 -0.02097 1.87265 A26 1.91061 -0.00013 0.00014 -0.02424 -0.02406 1.88655 A27 1.61311 0.00056 0.00001 0.01293 0.01281 1.62591 A28 1.60634 -0.00095 0.00013 -0.01398 -0.01382 1.59252 A29 1.48502 0.00059 -0.00002 0.00797 0.00803 1.49305 A30 2.35291 0.00042 0.00003 0.00058 0.00059 2.35350 A31 1.90130 -0.00039 -0.00011 0.00214 0.00206 1.90336 A32 2.02888 -0.00003 0.00007 -0.00280 -0.00274 2.02614 A33 1.87084 0.00020 0.00008 -0.00115 -0.00108 1.86976 A34 2.10383 -0.00002 -0.00003 0.00649 0.00636 2.11018 A35 2.20264 0.00022 0.00004 0.00452 0.00444 2.20708 A36 1.86755 0.00074 -0.00005 0.00198 0.00191 1.86946 A37 2.20645 -0.00007 -0.00006 0.00180 0.00155 2.20800 A38 2.10388 -0.00023 -0.00022 0.00907 0.00872 2.11260 A39 1.61713 0.00038 0.00010 0.01187 0.01190 1.62902 A40 1.55558 -0.00062 0.00006 -0.01182 -0.01174 1.54384 A41 1.54977 0.00036 -0.00006 -0.00066 -0.00073 1.54904 A42 2.35540 0.00003 0.00000 -0.00030 -0.00030 2.35509 A43 1.90241 -0.00042 -0.00007 0.00098 0.00094 1.90335 A44 2.02525 0.00039 0.00007 -0.00066 -0.00062 2.02463 A45 1.88186 -0.00011 0.00013 -0.00361 -0.00353 1.87833 D1 -0.52701 0.00010 0.00030 0.00437 0.00470 -0.52231 D2 1.58034 0.00075 0.00032 0.00703 0.00731 1.58765 D3 -2.66940 -0.00020 0.00036 -0.00864 -0.00835 -2.67775 D4 2.95980 -0.00002 0.00010 0.00041 0.00056 2.96036 D5 -1.21603 0.00063 0.00012 0.00307 0.00317 -1.21286 D6 0.81742 -0.00033 0.00017 -0.01259 -0.01250 0.80492 D7 0.56572 -0.00044 -0.00030 -0.00628 -0.00662 0.55911 D8 -2.75550 -0.00011 0.00001 -0.00194 -0.00193 -2.75743 D9 -2.93816 -0.00032 -0.00011 -0.00170 -0.00185 -2.94001 D10 0.02380 0.00001 0.00021 0.00264 0.00283 0.02664 D11 -0.02125 0.00007 -0.00005 0.00254 0.00251 -0.01873 D12 2.06596 0.00032 -0.00011 0.00935 0.00923 2.07519 D13 -2.17378 -0.00012 0.00015 -0.00347 -0.00337 -2.17715 D14 -2.11243 -0.00014 0.00003 -0.00099 -0.00093 -2.11336 D15 -0.02522 0.00012 -0.00003 0.00582 0.00578 -0.01944 D16 2.01822 -0.00032 0.00023 -0.00700 -0.00681 2.01141 D17 2.13406 0.00010 -0.00003 0.00586 0.00588 2.13994 D18 -2.06191 0.00035 -0.00009 0.01266 0.01259 -2.04932 D19 -0.01848 -0.00009 0.00017 -0.00015 0.00000 -0.01848 D20 0.70346 0.00160 -0.00019 0.01699 0.01654 0.72000 D21 -1.48504 0.00064 -0.00023 0.00872 0.00823 -1.47681 D22 2.74009 0.00049 -0.00028 0.00894 0.00852 2.74860 D23 0.55872 -0.00027 -0.00022 -0.00812 -0.00839 0.55033 D24 -2.93825 0.00011 -0.00012 0.00327 0.00312 -2.93513 D25 -1.54557 -0.00090 -0.00029 -0.01238 -0.01268 -1.55825 D26 1.24065 -0.00052 -0.00019 -0.00099 -0.00117 1.23947 D27 2.70187 -0.00001 -0.00045 0.00695 0.00653 2.70840 D28 -0.79510 0.00037 -0.00035 0.01834 0.01804 -0.77706 D29 1.42807 -0.00036 -0.00003 0.00331 0.00343 1.43150 D30 -0.75831 -0.00120 0.00006 -0.00696 -0.00680 -0.76511 D31 -2.79340 -0.00033 0.00013 0.00008 0.00022 -2.79318 D32 -0.56945 0.00043 0.00022 0.00801 0.00825 -0.56119 D33 2.74784 0.00024 -0.00003 0.00462 0.00460 2.75244 D34 2.94450 0.00011 0.00014 -0.00446 -0.00430 2.94020 D35 -0.02140 -0.00009 -0.00011 -0.00785 -0.00795 -0.02935 D36 -0.00536 0.00005 0.00004 -0.00033 -0.00027 -0.00564 D37 -2.96928 -0.00022 -0.00027 -0.00431 -0.00459 -2.97388 D38 2.96238 0.00021 0.00030 0.00265 0.00298 2.96535 D39 -0.00154 -0.00006 -0.00001 -0.00132 -0.00134 -0.00289 D40 0.08952 -0.00019 -0.00050 0.00891 0.00844 0.09796 D41 2.44511 -0.00019 -0.00050 0.00830 0.00778 2.45289 D42 -1.81231 0.00021 -0.00043 0.00803 0.00759 -1.80472 D43 -0.01570 0.00057 -0.00013 -0.01447 -0.01472 -0.03042 D44 -2.37225 0.00018 -0.00018 -0.01491 -0.01511 -2.38736 D45 1.88332 0.00014 -0.00024 -0.01318 -0.01336 1.86997 D46 1.52406 0.00052 -0.00049 0.01112 0.01071 1.53477 D47 -2.06769 0.00138 -0.00030 0.03154 0.03134 -2.03635 D48 -3.09601 -0.00021 -0.00028 0.00435 0.00405 -3.09195 D49 -0.40457 0.00065 -0.00009 0.02477 0.02468 -0.37989 D50 0.02947 -0.00029 -0.00047 -0.00175 -0.00222 0.02725 D51 2.72090 0.00057 -0.00028 0.01867 0.01842 2.73932 D52 -1.62531 -0.00034 0.00020 -0.00856 -0.00829 -1.63360 D53 -0.03913 0.00048 0.00022 0.00770 0.00789 -0.03124 D54 3.08972 0.00042 0.00007 0.00290 0.00296 3.09268 D55 -0.00817 -0.00001 0.00051 -0.00451 -0.00400 -0.01216 D56 2.65133 0.00089 -0.00020 0.02542 0.02522 2.67656 D57 -2.66680 -0.00085 0.00033 -0.02694 -0.02662 -2.69342 D58 -0.00729 0.00006 -0.00038 0.00298 0.00260 -0.00470 D59 -1.58015 -0.00019 -0.00036 0.00594 0.00559 -1.57456 D60 3.10746 0.00030 -0.00054 0.01082 0.01034 3.11780 D61 -0.01565 0.00030 -0.00039 0.00937 0.00897 -0.00668 D62 2.00946 -0.00107 0.00025 -0.01961 -0.01946 1.99001 D63 0.41389 -0.00057 0.00007 -0.01473 -0.01471 0.39918 D64 -2.70922 -0.00057 0.00022 -0.01618 -0.01608 -2.72530 D65 1.64664 0.00004 0.00019 0.00178 0.00193 1.64857 D66 0.03408 -0.00049 0.00010 -0.01054 -0.01040 0.02368 D67 -3.09296 -0.00049 0.00022 -0.01168 -0.01147 -3.10444 Item Value Threshold Converged? Maximum Force 0.006072 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.059251 0.001800 NO RMS Displacement 0.014749 0.001200 NO Predicted change in Energy=-3.672785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787337 0.440198 0.724991 2 6 0 2.043616 -0.165536 0.205325 3 6 0 2.051507 -1.686291 0.240056 4 6 0 0.811263 -2.278165 0.810637 5 6 0 -0.406142 -1.637194 0.655267 6 6 0 -0.418285 -0.232528 0.607459 7 1 0 0.809260 1.531694 0.882848 8 1 0 2.170595 0.178701 -0.858820 9 1 0 2.161788 -2.076828 -0.809993 10 1 0 0.852602 -3.355541 1.041981 11 1 0 -1.350957 -2.194017 0.732148 12 1 0 -1.373500 0.310542 0.644203 13 1 0 2.946910 -2.050485 0.811228 14 1 0 2.926539 0.230445 0.776869 15 6 0 2.330398 0.329149 3.088114 16 6 0 0.947719 -0.155224 2.836803 17 6 0 0.986510 -1.552949 2.880263 18 6 0 2.397232 -1.943578 3.141894 19 1 0 0.083747 0.477144 3.053115 20 1 0 0.160746 -2.217817 3.140576 21 8 0 2.849809 1.426894 3.202595 22 8 0 2.983782 -3.001743 3.294968 23 8 0 3.185451 -0.780195 3.242913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488356 0.000000 3 C 2.520961 1.521172 0.000000 4 C 2.719817 2.519583 1.487980 0.000000 5 C 2.396833 2.893016 2.492960 1.384578 0.000000 6 C 1.385604 2.495428 2.889341 2.395350 1.405532 7 H 1.103070 2.205281 3.508816 3.810544 3.401595 8 H 2.119019 1.125624 2.167927 3.266659 3.497071 9 H 3.252801 2.167458 1.125737 2.119174 2.989068 10 H 3.809511 3.506371 2.206094 1.102709 2.164878 11 H 3.392851 3.989412 3.475155 2.165280 1.099381 12 H 2.166230 3.477923 3.985141 3.391502 2.174760 13 H 3.297680 2.176256 1.122773 2.147750 3.382025 14 H 2.150087 1.123840 2.174334 3.281564 3.822254 15 C 2.824486 2.938950 3.500173 3.780576 4.156188 16 C 2.200000 2.850574 3.210235 2.937830 2.964502 17 C 2.942363 3.193380 2.850033 2.200000 2.626249 18 C 3.757070 3.451074 2.933664 2.839367 3.759799 19 H 2.432399 3.516252 4.057811 3.626254 3.234207 20 H 3.645917 4.046326 3.502929 2.419799 2.614430 21 O 3.371333 3.488468 4.371024 4.858456 5.145749 22 O 4.824532 4.298124 3.454277 3.378654 4.507948 23 O 3.685138 3.302806 3.335264 3.714384 4.508869 6 7 8 9 10 6 C 0.000000 7 H 2.166838 0.000000 8 H 3.003562 2.591763 0.000000 9 H 3.473816 4.209095 2.256075 0.000000 10 H 3.399584 4.890017 4.223862 2.603629 0.000000 11 H 2.175515 4.309312 4.534567 3.838139 2.510141 12 H 1.099413 2.512490 3.851892 4.506937 4.307426 13 H 3.830278 4.172132 2.891538 1.801518 2.478416 14 H 3.380961 2.487439 1.802667 2.902841 4.150999 15 C 3.744915 2.936524 3.953032 4.583928 4.466260 16 C 2.615706 2.585111 3.906989 4.297168 3.670485 17 C 2.980369 3.679145 4.287355 3.908160 2.578090 18 C 4.156705 4.438746 4.534441 3.961137 2.964651 19 H 2.595555 2.519623 4.443786 5.075888 4.396052 20 H 3.270066 4.424561 5.077200 4.430694 2.485393 21 O 4.490975 3.091286 4.302838 5.371248 5.615048 22 O 5.144446 5.576641 5.294379 4.287405 3.121385 23 O 4.498052 4.069523 4.332855 4.376665 4.113233 11 12 13 14 15 11 H 0.000000 12 H 2.506203 0.000000 13 H 4.300991 4.926285 0.000000 14 H 4.917011 4.302831 2.281280 0.000000 15 C 5.046713 4.437556 3.350665 2.388929 0.000000 16 C 3.724267 3.226838 3.419318 2.882325 1.486464 17 C 3.238691 3.747293 2.893375 3.371717 2.321966 18 C 4.463017 5.053507 2.396994 3.255747 2.274346 19 H 3.818425 2.820316 4.428620 3.650154 2.251792 20 H 2.843649 3.870192 3.635461 4.385284 3.346219 21 O 6.071288 5.062406 4.221401 2.705832 1.219811 22 O 5.100042 6.081421 2.659928 4.097699 3.400668 23 O 5.374182 5.359760 2.753840 2.677649 1.409156 16 17 18 19 20 16 C 0.000000 17 C 1.398939 0.000000 18 C 2.322150 1.487003 0.000000 19 H 1.092304 2.228484 3.349626 0.000000 20 H 2.228429 1.091650 2.253238 2.697480 0.000000 21 O 2.500969 3.529199 3.401263 2.928390 4.529771 22 O 3.529609 2.502015 1.219502 4.535565 2.933924 23 O 2.358592 2.358814 1.408884 3.352236 3.350533 21 22 23 21 O 0.000000 22 O 4.431626 0.000000 23 O 2.232828 2.231291 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 -1.355275 -1.370352 0.180033 2 6 0 -0.942835 -0.730274 1.458860 3 6 0 -0.985124 0.789946 1.425563 4 6 0 -1.406732 1.348133 0.112263 5 6 0 -2.297089 0.654730 -0.689931 6 6 0 -2.273013 -0.750094 -0.652395 7 1 0 -1.169850 -2.455031 0.103521 8 1 0 -1.638841 -1.100043 2.262523 9 1 0 -1.717134 1.153793 2.199553 10 1 0 -1.258289 2.432588 -0.021489 11 1 0 -2.891225 1.175327 -1.454535 12 1 0 -2.850908 -1.329628 -1.386484 13 1 0 0.016947 1.206159 1.714077 14 1 0 0.088005 -1.073792 1.745878 15 6 0 1.428747 -1.128815 -0.230575 16 6 0 0.302886 -0.707662 -1.105012 17 6 0 0.293512 0.691169 -1.119633 18 6 0 1.403349 1.145367 -0.240347 19 1 0 -0.075934 -1.367499 -1.888745 20 1 0 -0.089807 1.329789 -1.917713 21 8 0 1.910976 -2.201104 0.094372 22 8 0 1.854658 2.230157 0.086360 23 8 0 2.056426 0.017878 0.295576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2165193 0.8855156 0.6798852 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9794228473 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.508361361715E-01 A.U. after 14 cycles Convg = 0.4740D-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 -0.003045283 0.001840587 -0.008055697 2 6 0.000065904 0.000128201 0.000906012 3 6 -0.000326685 0.000034606 0.000606660 4 6 -0.002387118 -0.003289532 -0.007913543 5 6 0.000553590 -0.001270005 -0.000977013 6 6 0.001187368 0.001820379 -0.000870539 7 1 0.000110697 -0.000524967 -0.000115099 8 1 -0.000146831 0.000444513 -0.000055855 9 1 -0.000228016 -0.000532796 -0.000033049 10 1 0.000293763 0.000190628 -0.000352210 11 1 -0.000290125 0.000232962 0.000184426 12 1 -0.000211413 -0.000092469 0.000170944 13 1 0.001267560 -0.000463208 -0.000264210 14 1 0.000664487 0.000612717 -0.000648788 15 6 0.001114679 0.001909295 0.000817235 16 6 -0.000637153 -0.002029277 0.009279404 17 6 -0.000507514 0.002899040 0.007649857 18 6 0.000495130 -0.001225013 0.000855060 19 1 0.000257223 0.000468760 -0.000632537 20 1 0.000057524 -0.000745221 -0.000347582 21 8 0.000623390 0.001511276 -0.000469874 22 8 0.000837197 -0.002285685 -0.000046291 23 8 0.000251626 0.000365208 0.000312690 ------------------------------------------------------------------- Cartesian Forces: Max 0.009279404 RMS 0.002243154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007303162 RMS 0.001171718 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.92D-04 DEPred=-3.67D-04 R= 7.94D-01 SS= 1.41D+00 RLast= 1.28D-01 DXNew= 4.0363D+00 3.8405D-01 Trust test= 7.94D-01 RLast= 1.28D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01051 0.01500 0.01561 0.01787 0.02098 Eigenvalues --- 0.02129 0.02246 0.02310 0.02367 0.02467 Eigenvalues --- 0.02629 0.02970 0.03280 0.03457 0.04136 Eigenvalues --- 0.04295 0.05456 0.05876 0.06828 0.07084 Eigenvalues --- 0.07834 0.09450 0.11386 0.11694 0.12572 Eigenvalues --- 0.13818 0.14693 0.15044 0.15061 0.15730 Eigenvalues --- 0.15933 0.17569 0.18193 0.18959 0.20306 Eigenvalues --- 0.20652 0.21258 0.22385 0.28231 0.29371 Eigenvalues --- 0.29941 0.30635 0.31012 0.31251 0.32754 Eigenvalues --- 0.33534 0.33601 0.33662 0.33702 0.33808 Eigenvalues --- 0.33895 0.34972 0.37353 0.42173 0.43763 Eigenvalues --- 0.47255 0.53325 0.58259 0.59785 0.97262 Eigenvalues --- 1.094571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.19750504D-04 EMin= 1.05095276D-02 Quartic linear search produced a step of -0.16565. Iteration 1 RMS(Cart)= 0.00748342 RMS(Int)= 0.00004141 Iteration 2 RMS(Cart)= 0.00004507 RMS(Int)= 0.00001428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001428 Iteration 1 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81259 0.00146 -0.00009 0.00169 0.00160 2.81419 R2 2.61841 -0.00119 -0.00014 -0.00113 -0.00129 2.61712 R3 2.08450 -0.00053 -0.00038 -0.00037 -0.00074 2.08376 R4 4.15740 0.00696 0.00000 0.00000 0.00000 4.15739 R5 4.59657 0.00154 0.00522 -0.03247 -0.02725 4.56932 R6 2.87460 0.00150 0.00043 0.00128 0.00173 2.87633 R7 2.12712 0.00017 -0.00046 0.00287 0.00241 2.12953 R8 2.12375 0.00163 0.00102 0.00164 0.00266 2.12641 R9 2.81187 0.00147 -0.00012 0.00238 0.00226 2.81414 R10 2.12734 0.00019 -0.00048 0.00307 0.00259 2.12993 R11 2.12173 0.00198 0.00103 0.00352 0.00455 2.12629 R12 2.61647 -0.00017 0.00002 0.00009 0.00010 2.61657 R13 2.08382 -0.00025 -0.00038 0.00057 0.00019 2.08401 R14 4.15740 0.00730 0.00000 0.00000 0.00000 4.15740 R15 4.57276 0.00165 0.00274 -0.02483 -0.02211 4.55065 R16 2.65607 0.00094 -0.00163 0.00567 0.00403 2.66010 R17 2.07753 0.00014 -0.00001 0.00057 0.00055 2.07808 R18 2.07759 0.00014 0.00004 0.00036 0.00040 2.07799 R19 4.52966 0.00015 -0.00747 0.02482 0.01735 4.54702 R20 4.51442 0.00010 -0.00734 0.02536 0.01803 4.53245 R21 2.80901 0.00091 0.00185 0.00141 0.00327 2.81228 R22 2.30511 0.00158 0.00061 0.00107 0.00169 2.30679 R23 2.66292 0.00152 0.00079 0.00230 0.00309 2.66601 R24 2.64361 0.00171 0.00164 0.00006 0.00171 2.64532 R25 2.06415 -0.00071 0.00076 -0.00175 -0.00099 2.06317 R26 2.81003 0.00101 0.00197 0.00074 0.00271 2.81274 R27 2.06292 -0.00036 0.00080 -0.00103 -0.00022 2.06270 R28 2.30452 0.00238 0.00072 0.00132 0.00204 2.30657 R29 2.66241 0.00206 0.00103 0.00135 0.00237 2.66477 A1 2.10275 0.00002 0.00043 -0.00257 -0.00215 2.10060 A2 2.02184 -0.00015 -0.00052 -0.00015 -0.00069 2.02115 A3 2.10580 0.00002 -0.00012 -0.00047 -0.00061 2.10519 A4 1.98589 -0.00036 -0.00057 -0.00084 -0.00142 1.98447 A5 1.87637 -0.00072 -0.00018 -0.00415 -0.00433 1.87204 A6 1.92001 0.00150 0.00100 0.00585 0.00683 1.92685 A7 1.90364 0.00052 0.00004 0.00022 0.00026 1.90390 A8 1.91406 -0.00033 -0.00192 0.00765 0.00572 1.91978 A9 1.85919 -0.00064 0.00182 -0.00972 -0.00788 1.85130 A10 1.98460 -0.00009 -0.00066 -0.00076 -0.00146 1.98313 A11 1.90290 0.00051 0.00009 -0.00068 -0.00060 1.90231 A12 1.91775 -0.00026 -0.00196 0.00879 0.00680 1.92455 A13 1.87689 -0.00087 -0.00059 -0.00418 -0.00476 1.87214 A14 1.91837 0.00118 0.00076 0.00786 0.00860 1.92697 A15 1.85861 -0.00052 0.00262 -0.01228 -0.00965 1.84896 A16 2.10099 -0.00040 0.00021 -0.00226 -0.00204 2.09895 A17 2.02398 -0.00018 -0.00064 -0.00046 -0.00111 2.02288 A18 2.10459 0.00045 -0.00019 0.00080 0.00060 2.10519 A19 2.06470 0.00022 -0.00014 -0.00137 -0.00153 2.06317 A20 2.10985 0.00021 0.00032 0.00140 0.00171 2.11156 A21 2.09570 -0.00046 -0.00027 -0.00116 -0.00143 2.09427 A22 2.06554 0.00031 -0.00035 -0.00144 -0.00182 2.06372 A23 2.10985 0.00003 0.00037 0.00094 0.00131 2.11116 A24 2.09443 -0.00037 -0.00013 -0.00042 -0.00055 2.09388 A25 1.87265 0.00173 0.00347 -0.01479 -0.01130 1.86135 A26 1.88655 0.00213 0.00399 -0.01466 -0.01067 1.87588 A27 1.62591 -0.00175 -0.00212 0.00069 -0.00141 1.62450 A28 1.59252 0.00049 0.00229 -0.01276 -0.01047 1.58205 A29 1.49305 0.00059 -0.00133 0.00893 0.00760 1.50065 A30 2.35350 0.00037 -0.00010 0.00153 0.00140 2.35490 A31 1.90336 -0.00100 -0.00034 -0.00269 -0.00303 1.90033 A32 2.02614 0.00065 0.00045 0.00129 0.00174 2.02789 A33 1.86976 0.00061 0.00018 0.00112 0.00128 1.87104 A34 2.11018 -0.00045 -0.00105 0.00212 0.00103 2.11121 A35 2.20708 0.00040 -0.00073 0.00466 0.00390 2.21098 A36 1.86946 0.00027 -0.00032 0.00132 0.00102 1.87047 A37 2.20800 0.00049 -0.00026 0.00209 0.00185 2.20985 A38 2.11260 -0.00042 -0.00144 0.00193 0.00049 2.11309 A39 1.62902 -0.00145 -0.00197 0.00000 -0.00195 1.62707 A40 1.54384 0.00034 0.00194 -0.00902 -0.00708 1.53677 A41 1.54904 0.00040 0.00012 0.00043 0.00053 1.54958 A42 2.35509 0.00032 0.00005 0.00043 0.00045 2.35555 A43 1.90335 -0.00099 -0.00016 -0.00230 -0.00247 1.90088 A44 2.02463 0.00068 0.00010 0.00203 0.00212 2.02675 A45 1.87833 0.00111 0.00058 0.00269 0.00329 1.88162 D1 -0.52231 -0.00025 -0.00078 -0.01285 -0.01363 -0.53595 D2 1.58765 -0.00033 -0.00121 -0.01602 -0.01722 1.57043 D3 -2.67775 -0.00070 0.00138 -0.02679 -0.02542 -2.70318 D4 2.96036 0.00010 -0.00009 -0.00283 -0.00293 2.95743 D5 -1.21286 0.00002 -0.00052 -0.00600 -0.00652 -1.21938 D6 0.80492 -0.00036 0.00207 -0.01677 -0.01472 0.79020 D7 0.55911 0.00037 0.00110 0.01001 0.01110 0.57021 D8 -2.75743 0.00019 0.00032 0.00403 0.00434 -2.75309 D9 -2.94001 -0.00003 0.00031 -0.00046 -0.00015 -2.94016 D10 0.02664 -0.00021 -0.00047 -0.00644 -0.00691 0.01972 D11 -0.01873 -0.00005 -0.00042 0.00478 0.00435 -0.01438 D12 2.07519 -0.00085 -0.00153 -0.00152 -0.00305 2.07214 D13 -2.17715 -0.00133 0.00056 -0.01174 -0.01118 -2.18833 D14 -2.11336 0.00074 0.00015 0.01046 0.01060 -2.10276 D15 -0.01944 -0.00006 -0.00096 0.00416 0.00320 -0.01623 D16 2.01141 -0.00054 0.00113 -0.00606 -0.00493 2.00648 D17 2.13994 0.00140 -0.00097 0.01771 0.01673 2.15666 D18 -2.04932 0.00060 -0.00209 0.01141 0.00932 -2.04000 D19 -0.01848 0.00012 0.00000 0.00119 0.00119 -0.01728 D20 0.72000 0.00053 -0.00274 0.01315 0.01046 0.73047 D21 -1.47681 0.00017 -0.00136 0.00468 0.00330 -1.47351 D22 2.74860 0.00009 -0.00141 0.00586 0.00445 2.75306 D23 0.55033 0.00013 0.00139 0.00540 0.00679 0.55712 D24 -2.93513 -0.00018 -0.00052 -0.00035 -0.00087 -2.93600 D25 -1.55825 0.00016 0.00210 0.00966 0.01176 -1.54649 D26 1.23947 -0.00015 0.00019 0.00391 0.00410 1.24358 D27 2.70840 0.00064 -0.00108 0.02242 0.02136 2.72976 D28 -0.77706 0.00033 -0.00299 0.01667 0.01370 -0.76336 D29 1.43150 -0.00038 -0.00057 0.00344 0.00291 1.43441 D30 -0.76511 -0.00091 0.00113 -0.00738 -0.00631 -0.77142 D31 -2.79318 -0.00020 -0.00004 0.00031 0.00028 -2.79289 D32 -0.56119 -0.00034 -0.00137 -0.00875 -0.01012 -0.57131 D33 2.75244 -0.00009 -0.00076 -0.00119 -0.00195 2.75049 D34 2.94020 0.00012 0.00071 -0.00245 -0.00174 2.93846 D35 -0.02935 0.00037 0.00132 0.00511 0.00644 -0.02292 D36 -0.00564 0.00008 0.00005 0.00102 0.00106 -0.00457 D37 -2.97388 0.00022 0.00076 0.00681 0.00756 -2.96632 D38 2.96535 -0.00010 -0.00049 -0.00622 -0.00670 2.95865 D39 -0.00289 0.00004 0.00022 -0.00043 -0.00021 -0.00309 D40 0.09796 -0.00090 -0.00140 0.00194 0.00053 0.09849 D41 2.45289 -0.00059 -0.00129 0.00187 0.00059 2.45348 D42 -1.80472 0.00006 -0.00126 0.00423 0.00296 -1.80175 D43 -0.03042 0.00035 0.00244 -0.01192 -0.00944 -0.03986 D44 -2.38736 0.00008 0.00250 -0.01224 -0.00976 -2.39712 D45 1.86997 -0.00052 0.00221 -0.01439 -0.01215 1.85782 D46 1.53477 -0.00009 -0.00177 0.00533 0.00355 1.53832 D47 -2.03635 0.00123 -0.00519 0.02298 0.01778 -2.01857 D48 -3.09195 -0.00109 -0.00067 -0.01184 -0.01252 -3.10447 D49 -0.37989 0.00023 -0.00409 0.00581 0.00171 -0.37818 D50 0.02725 -0.00008 0.00037 -0.00427 -0.00390 0.02335 D51 2.73932 0.00123 -0.00305 0.01338 0.01033 2.74965 D52 -1.63360 0.00137 0.00137 -0.00022 0.00116 -1.63243 D53 -0.03124 -0.00022 -0.00131 0.00375 0.00245 -0.02879 D54 3.09268 0.00058 -0.00049 0.00975 0.00926 3.10194 D55 -0.01216 0.00031 0.00066 0.00291 0.00358 -0.00858 D56 2.67656 0.00096 -0.00418 0.01555 0.01139 2.68794 D57 -2.69342 -0.00083 0.00441 -0.01512 -0.01072 -2.70414 D58 -0.00470 -0.00018 -0.00043 -0.00248 -0.00292 -0.00761 D59 -1.57456 -0.00032 -0.00093 -0.00103 -0.00195 -1.57651 D60 3.11780 0.00062 -0.00171 0.01170 0.00998 3.12777 D61 -0.00668 -0.00045 -0.00149 -0.00071 -0.00220 -0.00888 D62 1.99001 -0.00120 0.00322 -0.01290 -0.00965 1.98036 D63 0.39918 -0.00026 0.00244 -0.00016 0.00228 0.40146 D64 -2.72530 -0.00134 0.00266 -0.01257 -0.00990 -2.73520 D65 1.64857 -0.00098 -0.00032 -0.00176 -0.00207 1.64650 D66 0.02368 0.00042 0.00172 -0.00192 -0.00020 0.02348 D67 -3.10444 -0.00043 0.00190 -0.01168 -0.00979 -3.11422 Item Value Threshold Converged? Maximum Force 0.002380 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.029895 0.001800 NO RMS Displacement 0.007476 0.001200 NO Predicted change in Energy=-1.223148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781280 0.438767 0.730600 2 6 0 2.040130 -0.163786 0.211034 3 6 0 2.050880 -1.685384 0.248032 4 6 0 0.807572 -2.277364 0.814950 5 6 0 -0.409528 -1.639492 0.644686 6 6 0 -0.422733 -0.232661 0.598134 7 1 0 0.801391 1.529695 0.889876 8 1 0 2.159884 0.179714 -0.855532 9 1 0 2.158715 -2.077143 -0.803287 10 1 0 0.849484 -3.354561 1.047510 11 1 0 -1.355258 -2.196040 0.716328 12 1 0 -1.379102 0.309081 0.630500 13 1 0 2.952999 -2.055268 0.809637 14 1 0 2.928709 0.240983 0.770300 15 6 0 2.338096 0.330826 3.093180 16 6 0 0.953484 -0.153577 2.842345 17 6 0 0.990311 -1.552317 2.883989 18 6 0 2.400761 -1.947039 3.149084 19 1 0 0.090104 0.482475 3.047277 20 1 0 0.162426 -2.218209 3.134265 21 8 0 2.861596 1.428584 3.198016 22 8 0 2.986901 -3.007849 3.293807 23 8 0 3.189824 -0.782762 3.250709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489203 0.000000 3 C 2.521265 1.522086 0.000000 4 C 2.717568 2.520145 1.489178 0.000000 5 C 2.396782 2.892506 2.492599 1.384631 0.000000 6 C 1.384922 2.494051 2.889938 2.396137 1.407663 7 H 1.102677 2.205262 3.508550 3.807802 3.401498 8 H 2.117422 1.126897 2.169868 3.264428 3.487412 9 H 3.252682 2.168835 1.127109 2.117632 2.980610 10 H 3.807154 3.506904 2.206506 1.102811 2.165373 11 H 3.392227 3.989241 3.475895 2.166604 1.099674 12 H 2.166585 3.477169 3.986095 3.391942 2.176514 13 H 3.307994 2.183886 1.125182 2.156899 3.392148 14 H 2.156883 1.125250 2.180421 3.292915 3.833509 15 C 2.831450 2.939420 3.498923 3.786224 4.174531 16 C 2.199998 2.846876 3.206427 2.939744 2.982525 17 C 2.940270 3.189800 2.844430 2.200002 2.642277 18 C 3.763490 3.455747 2.933766 2.845268 3.776814 19 H 2.417980 3.502076 4.047225 3.621431 3.244199 20 H 3.635947 4.036299 3.490058 2.408098 2.619170 21 O 3.375736 3.483175 4.365371 4.861283 5.160701 22 O 4.828453 4.299833 3.449898 3.380505 4.519510 23 O 3.693801 3.308255 3.335864 3.720468 4.525558 6 7 8 9 10 6 C 0.000000 7 H 2.165524 0.000000 8 H 2.992175 2.591216 0.000000 9 H 3.468425 4.209324 2.257462 0.000000 10 H 3.400990 4.887036 4.222537 2.602179 0.000000 11 H 2.176793 4.308405 4.524508 3.830323 2.512516 12 H 1.099624 2.512315 3.840502 4.501773 4.308453 13 H 3.842161 4.181843 2.897752 1.798024 2.483852 14 H 3.389121 2.490092 1.799493 2.905645 4.162686 15 C 3.763635 2.941649 3.955619 4.583987 4.470213 16 C 2.633764 2.582378 3.903944 4.294569 3.671314 17 C 2.993880 3.675728 4.283906 3.903410 2.576930 18 C 4.173555 4.444062 4.540711 3.961912 2.967185 19 H 2.602446 2.501396 4.428044 5.065337 4.393014 20 H 3.273648 4.415014 5.065408 4.416943 2.473437 21 O 4.506211 3.095510 4.299224 5.366058 5.617093 22 O 5.156930 5.580739 5.297313 4.282322 3.120033 23 O 4.515455 4.077451 4.341469 4.378755 4.116482 11 12 13 14 15 11 H 0.000000 12 H 2.506705 0.000000 13 H 4.311566 4.938557 0.000000 14 H 4.928931 4.310617 2.296716 0.000000 15 C 5.067084 4.459017 3.359481 2.398471 0.000000 16 C 3.744582 3.247657 3.427301 2.889734 1.488192 17 C 3.258040 3.762597 2.899662 3.382453 2.325191 18 C 4.481962 5.071560 2.406178 3.274872 2.279412 19 H 3.833646 2.833628 4.432081 3.647002 2.253569 20 H 2.854869 3.877157 3.635622 4.391843 3.351538 21 O 6.089214 5.082219 4.224917 2.703461 1.220703 22 O 5.114370 6.095672 2.660763 4.114169 3.407044 23 O 5.392422 5.378913 2.763003 2.696047 1.410792 16 17 18 19 20 16 C 0.000000 17 C 1.399844 0.000000 18 C 2.324910 1.488440 0.000000 19 H 1.091780 2.231012 3.354407 0.000000 20 H 2.230179 1.091533 2.254750 2.703053 0.000000 21 O 2.504122 3.533566 3.407285 2.932407 4.537476 22 O 3.533479 2.504576 1.220583 4.542529 2.937115 23 O 2.358782 2.358931 1.410138 3.354173 3.352493 21 22 23 21 O 0.000000 22 O 4.439235 0.000000 23 O 2.236193 2.234737 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 -1.358162 -1.368539 0.172398 2 6 0 -0.940036 -0.734404 1.453323 3 6 0 -0.977280 0.786937 1.423648 4 6 0 -1.406259 1.347945 0.112581 5 6 0 -2.310343 0.659657 -0.678681 6 6 0 -2.287295 -0.747426 -0.645489 7 1 0 -1.174215 -2.452719 0.091071 8 1 0 -1.641111 -1.104596 2.254164 9 1 0 -1.709665 1.151153 2.199105 10 1 0 -1.255718 2.432377 -0.019843 11 1 0 -2.910295 1.181860 -1.438053 12 1 0 -2.871666 -1.323809 -1.377245 13 1 0 0.022956 1.207219 1.721852 14 1 0 0.086134 -1.088460 1.749646 15 6 0 1.433970 -1.131692 -0.233819 16 6 0 0.305506 -0.707739 -1.106486 17 6 0 0.294839 0.692011 -1.118690 18 6 0 1.409485 1.147567 -0.243770 19 1 0 -0.083828 -1.369684 -1.882522 20 1 0 -0.098700 1.333193 -1.909549 21 8 0 1.911379 -2.205240 0.097379 22 8 0 1.856072 2.233644 0.089125 23 8 0 2.063743 0.017542 0.288657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2165067 0.8826497 0.6768994 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6283226242 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509400755759E-01 A.U. after 13 cycles Convg = 0.6588D-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 -0.001460906 0.002141926 -0.009123588 2 6 0.000682965 0.000090701 0.000424658 3 6 0.000310146 -0.000336923 -0.000077790 4 6 -0.001049597 -0.003145799 -0.008817747 5 6 0.000817397 0.000678755 0.000323113 6 6 0.000953344 -0.000552638 0.000401663 7 1 0.000191514 -0.000234250 0.000028509 8 1 -0.000268753 -0.000079376 0.000316154 9 1 -0.000371835 -0.000013103 0.000326495 10 1 0.000248224 0.000302423 -0.000286135 11 1 0.000013785 0.000281685 -0.000041450 12 1 -0.000023124 -0.000219714 -0.000011103 13 1 -0.000704484 0.000642495 -0.000107148 14 1 -0.000655342 -0.000232357 -0.000322216 15 6 0.001233805 0.000736747 0.000189719 16 6 0.000458581 -0.003414094 0.008653844 17 6 0.000081203 0.004306072 0.007943979 18 6 0.000892467 -0.000668535 -0.000294890 19 1 0.000058884 0.000363922 0.000047428 20 1 0.000029141 -0.000556598 0.000139008 21 8 -0.000453018 -0.001151585 -0.000361793 22 8 -0.000484495 0.000576188 0.000053095 23 8 -0.000499902 0.000484058 0.000596195 ------------------------------------------------------------------- Cartesian Forces: Max 0.009123588 RMS 0.002284043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006173853 RMS 0.000897254 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.04D-04 DEPred=-1.22D-04 R= 8.50D-01 SS= 1.41D+00 RLast= 9.04D-02 DXNew= 4.0363D+00 2.7130D-01 Trust test= 8.50D-01 RLast= 9.04D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.01069 0.01475 0.01600 0.01801 0.02086 Eigenvalues --- 0.02100 0.02212 0.02281 0.02373 0.02471 Eigenvalues --- 0.02651 0.02905 0.03296 0.03472 0.04122 Eigenvalues --- 0.04363 0.05438 0.06096 0.06924 0.07078 Eigenvalues --- 0.07853 0.09609 0.11394 0.11987 0.12671 Eigenvalues --- 0.13835 0.14596 0.14996 0.15066 0.15705 Eigenvalues --- 0.15903 0.17582 0.18223 0.18924 0.20365 Eigenvalues --- 0.20596 0.21164 0.22550 0.28492 0.29442 Eigenvalues --- 0.29957 0.31007 0.31176 0.31343 0.32817 Eigenvalues --- 0.33542 0.33595 0.33666 0.33694 0.33875 Eigenvalues --- 0.33983 0.35000 0.37939 0.42715 0.43491 Eigenvalues --- 0.47479 0.53106 0.59383 0.60020 0.97177 Eigenvalues --- 1.114881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.24892904D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87652 0.12348 Iteration 1 RMS(Cart)= 0.00276075 RMS(Int)= 0.00000597 Iteration 2 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81419 0.00020 -0.00020 -0.00065 -0.00085 2.81334 R2 2.61712 -0.00081 0.00016 -0.00218 -0.00202 2.61510 R3 2.08376 -0.00022 0.00009 -0.00069 -0.00060 2.08315 R4 4.15739 0.00588 0.00000 0.00000 0.00000 4.15740 R5 4.56932 0.00216 0.00336 -0.00659 -0.00322 4.56610 R6 2.87633 -0.00014 -0.00021 -0.00127 -0.00149 2.87483 R7 2.12953 -0.00035 -0.00030 -0.00051 -0.00081 2.12872 R8 2.12641 0.00015 -0.00033 -0.00212 -0.00245 2.12396 R9 2.81414 -0.00007 -0.00028 -0.00099 -0.00127 2.81286 R10 2.12993 -0.00034 -0.00032 -0.00051 -0.00083 2.12909 R11 2.12629 -0.00004 -0.00056 -0.00147 -0.00203 2.12426 R12 2.61657 -0.00063 -0.00001 -0.00133 -0.00135 2.61523 R13 2.08401 -0.00035 -0.00002 -0.00084 -0.00087 2.08314 R14 4.15740 0.00617 0.00000 0.00000 0.00000 4.15740 R15 4.55065 0.00229 0.00273 -0.00503 -0.00231 4.54833 R16 2.66010 -0.00069 -0.00050 -0.00120 -0.00169 2.65841 R17 2.07808 -0.00016 -0.00007 -0.00031 -0.00038 2.07771 R18 2.07799 -0.00009 -0.00005 -0.00019 -0.00024 2.07775 R19 4.54702 0.00042 -0.00214 0.00313 0.00098 4.54800 R20 4.53245 0.00042 -0.00223 0.00323 0.00100 4.53345 R21 2.81228 -0.00046 -0.00040 0.00164 0.00124 2.81351 R22 2.30679 -0.00126 -0.00021 -0.00105 -0.00126 2.30554 R23 2.66601 -0.00072 -0.00038 -0.00069 -0.00107 2.66494 R24 2.64532 -0.00115 -0.00021 -0.00101 -0.00122 2.64411 R25 2.06317 -0.00073 0.00012 0.00005 0.00017 2.06333 R26 2.81274 -0.00030 -0.00034 0.00115 0.00082 2.81356 R27 2.06270 -0.00059 0.00003 0.00070 0.00074 2.06343 R28 2.30657 -0.00073 -0.00025 -0.00048 -0.00073 2.30583 R29 2.66477 -0.00008 -0.00029 0.00041 0.00012 2.66489 A1 2.10060 -0.00031 0.00027 -0.00028 -0.00001 2.10059 A2 2.02115 -0.00002 0.00009 -0.00072 -0.00064 2.02051 A3 2.10519 0.00038 0.00008 0.00137 0.00145 2.10664 A4 1.98447 -0.00008 0.00018 0.00035 0.00053 1.98500 A5 1.87204 -0.00042 0.00053 -0.00247 -0.00193 1.87011 A6 1.92685 0.00072 -0.00084 0.00108 0.00025 1.92709 A7 1.90390 0.00014 -0.00003 0.00051 0.00048 1.90438 A8 1.91978 -0.00035 -0.00071 0.00092 0.00021 1.91999 A9 1.85130 -0.00002 0.00097 -0.00056 0.00042 1.85172 A10 1.98313 0.00024 0.00018 0.00037 0.00055 1.98368 A11 1.90231 0.00017 0.00007 0.00172 0.00179 1.90410 A12 1.92455 -0.00041 -0.00084 -0.00083 -0.00167 1.92288 A13 1.87214 -0.00054 0.00059 -0.00270 -0.00212 1.87002 A14 1.92697 0.00041 -0.00106 0.00116 0.00011 1.92708 A15 1.84896 0.00012 0.00119 0.00025 0.00144 1.85041 A16 2.09895 -0.00046 0.00025 -0.00071 -0.00046 2.09849 A17 2.02288 -0.00007 0.00014 -0.00176 -0.00162 2.02126 A18 2.10519 0.00054 -0.00007 0.00208 0.00201 2.10720 A19 2.06317 0.00037 0.00019 0.00076 0.00095 2.06412 A20 2.11156 0.00006 -0.00021 0.00128 0.00107 2.11263 A21 2.09427 -0.00041 0.00018 -0.00207 -0.00189 2.09237 A22 2.06372 0.00037 0.00022 0.00045 0.00068 2.06440 A23 2.11116 0.00003 -0.00016 0.00107 0.00091 2.11207 A24 2.09388 -0.00038 0.00007 -0.00152 -0.00145 2.09243 A25 1.86135 0.00152 0.00139 -0.00208 -0.00069 1.86066 A26 1.87588 0.00164 0.00132 -0.00144 -0.00012 1.87575 A27 1.62450 -0.00097 0.00017 0.00013 0.00031 1.62480 A28 1.58205 0.00018 0.00129 -0.00469 -0.00340 1.57865 A29 1.50065 0.00051 -0.00094 0.00537 0.00443 1.50508 A30 2.35490 0.00016 -0.00017 0.00044 0.00027 2.35517 A31 1.90033 -0.00013 0.00037 -0.00069 -0.00033 1.90000 A32 2.02789 -0.00003 -0.00022 0.00027 0.00006 2.02795 A33 1.87104 0.00030 -0.00016 0.00056 0.00040 1.87144 A34 2.11121 -0.00025 -0.00013 -0.00154 -0.00167 2.10954 A35 2.21098 0.00040 -0.00048 0.00352 0.00304 2.21402 A36 1.87047 -0.00002 -0.00013 -0.00007 -0.00020 1.87027 A37 2.20985 0.00058 -0.00023 0.00382 0.00360 2.21345 A38 2.11309 -0.00021 -0.00006 -0.00240 -0.00246 2.11063 A39 1.62707 -0.00084 0.00024 0.00102 0.00126 1.62834 A40 1.53677 0.00021 0.00087 0.00033 0.00120 1.53797 A41 1.54958 0.00040 -0.00007 0.00175 0.00168 1.55126 A42 2.35555 0.00016 -0.00006 -0.00060 -0.00065 2.35489 A43 1.90088 -0.00018 0.00030 -0.00042 -0.00012 1.90076 A44 2.02675 0.00002 -0.00026 0.00101 0.00075 2.02750 A45 1.88162 0.00002 -0.00041 0.00086 0.00044 1.88207 D1 -0.53595 0.00028 0.00168 0.00113 0.00281 -0.53313 D2 1.57043 0.00012 0.00213 0.00027 0.00240 1.57283 D3 -2.70318 0.00024 0.00314 -0.00120 0.00195 -2.70123 D4 2.95743 0.00005 0.00036 -0.00026 0.00010 2.95754 D5 -1.21938 -0.00011 0.00081 -0.00111 -0.00031 -1.21969 D6 0.79020 0.00001 0.00182 -0.00258 -0.00076 0.78944 D7 0.57021 -0.00015 -0.00137 -0.00143 -0.00279 0.56741 D8 -2.75309 -0.00009 -0.00054 -0.00154 -0.00208 -2.75516 D9 -2.94016 0.00000 0.00002 -0.00041 -0.00039 -2.94056 D10 0.01972 0.00007 0.00085 -0.00053 0.00033 0.02005 D11 -0.01438 -0.00010 -0.00054 -0.00007 -0.00061 -0.01499 D12 2.07214 -0.00051 0.00038 -0.00206 -0.00169 2.07046 D13 -2.18833 -0.00050 0.00138 -0.00124 0.00015 -2.18818 D14 -2.10276 0.00038 -0.00131 0.00247 0.00116 -2.10160 D15 -0.01623 -0.00003 -0.00040 0.00048 0.00009 -0.01615 D16 2.00648 -0.00002 0.00061 0.00131 0.00192 2.00840 D17 2.15666 0.00052 -0.00207 0.00234 0.00027 2.15694 D18 -2.04000 0.00010 -0.00115 0.00035 -0.00081 -2.04080 D19 -0.01728 0.00012 -0.00015 0.00117 0.00103 -0.01626 D20 0.73047 0.00050 -0.00129 0.00193 0.00063 0.73110 D21 -1.47351 0.00033 -0.00041 0.00002 -0.00038 -1.47389 D22 2.75306 0.00036 -0.00055 -0.00075 -0.00129 2.75177 D23 0.55712 -0.00019 -0.00084 -0.00102 -0.00186 0.55526 D24 -2.93600 -0.00006 0.00011 -0.00175 -0.00165 -2.93765 D25 -1.54649 -0.00018 -0.00145 -0.00153 -0.00298 -1.54947 D26 1.24358 -0.00004 -0.00051 -0.00227 -0.00277 1.24080 D27 2.72976 -0.00023 -0.00264 -0.00093 -0.00357 2.72619 D28 -0.76336 -0.00010 -0.00169 -0.00167 -0.00336 -0.76672 D29 1.43441 -0.00042 -0.00036 0.00233 0.00196 1.43638 D30 -0.77142 -0.00073 0.00078 0.00161 0.00240 -0.76902 D31 -2.79289 -0.00036 -0.00003 0.00408 0.00404 -2.78885 D32 -0.57131 0.00014 0.00125 0.00063 0.00188 -0.56943 D33 2.75049 0.00007 0.00024 0.00106 0.00130 2.75179 D34 2.93846 0.00014 0.00021 0.00221 0.00242 2.94089 D35 -0.02292 0.00006 -0.00079 0.00264 0.00184 -0.02107 D36 -0.00457 0.00002 -0.00013 0.00056 0.00043 -0.00415 D37 -2.96632 -0.00009 -0.00093 0.00040 -0.00053 -2.96685 D38 2.95865 0.00014 0.00083 0.00049 0.00131 2.95996 D39 -0.00309 0.00004 0.00003 0.00033 0.00035 -0.00274 D40 0.09849 -0.00059 -0.00007 -0.00404 -0.00411 0.09438 D41 2.45348 -0.00042 -0.00007 -0.00462 -0.00469 2.44879 D42 -1.80175 -0.00043 -0.00037 -0.00371 -0.00407 -1.80582 D43 -0.03986 0.00018 0.00117 -0.00290 -0.00173 -0.04159 D44 -2.39712 0.00007 0.00121 -0.00293 -0.00173 -2.39885 D45 1.85782 0.00012 0.00150 -0.00342 -0.00193 1.85589 D46 1.53832 0.00006 -0.00044 -0.00006 -0.00049 1.53783 D47 -2.01857 0.00116 -0.00220 0.00643 0.00423 -2.01434 D48 -3.10447 -0.00064 0.00155 -0.00653 -0.00498 -3.10945 D49 -0.37818 0.00046 -0.00021 -0.00005 -0.00026 -0.37844 D50 0.02335 -0.00014 0.00048 -0.00575 -0.00527 0.01809 D51 2.74965 0.00096 -0.00128 0.00073 -0.00055 2.74910 D52 -1.63243 0.00092 -0.00014 0.00576 0.00561 -1.62683 D53 -0.02879 0.00007 -0.00030 0.00776 0.00745 -0.02134 D54 3.10194 0.00047 -0.00114 0.00838 0.00723 3.10917 D55 -0.00858 0.00015 -0.00044 0.00148 0.00103 -0.00755 D56 2.68794 0.00089 -0.00141 0.00379 0.00238 2.69033 D57 -2.70414 -0.00082 0.00132 -0.00386 -0.00254 -2.70668 D58 -0.00761 -0.00009 0.00036 -0.00155 -0.00119 -0.00880 D59 -1.57651 -0.00025 0.00024 0.00109 0.00133 -1.57519 D60 3.12777 0.00028 -0.00123 -0.00036 -0.00159 3.12618 D61 -0.00888 -0.00012 0.00027 0.00326 0.00353 -0.00535 D62 1.98036 -0.00117 0.00119 -0.00294 -0.00174 1.97861 D63 0.40146 -0.00064 -0.00028 -0.00439 -0.00466 0.39679 D64 -2.73520 -0.00104 0.00122 -0.00076 0.00046 -2.73473 D65 1.64650 -0.00071 0.00026 -0.00515 -0.00490 1.64160 D66 0.02348 0.00003 0.00002 -0.00683 -0.00681 0.01667 D67 -3.11422 -0.00029 0.00121 -0.00397 -0.00276 -3.11698 Item Value Threshold Converged? Maximum Force 0.001261 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.010387 0.001800 NO RMS Displacement 0.002762 0.001200 NO Predicted change in Energy=-2.249400D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781514 0.438389 0.730535 2 6 0 2.040058 -0.163758 0.211035 3 6 0 2.051711 -1.684575 0.247436 4 6 0 0.809964 -2.277976 0.814519 5 6 0 -0.406696 -1.640070 0.647049 6 6 0 -0.420979 -0.234129 0.600999 7 1 0 0.802133 1.529011 0.889631 8 1 0 2.157659 0.180581 -0.855046 9 1 0 2.157898 -2.077629 -0.803093 10 1 0 0.854342 -3.355216 1.044229 11 1 0 -1.352819 -2.195440 0.719581 12 1 0 -1.378360 0.305463 0.635053 13 1 0 2.953650 -2.052001 0.808792 14 1 0 2.927803 0.241064 0.768976 15 6 0 2.338480 0.330581 3.092741 16 6 0 0.952492 -0.152373 2.842823 17 6 0 0.987312 -1.550558 2.883195 18 6 0 2.397682 -1.947353 3.148054 19 1 0 0.091233 0.487389 3.045593 20 1 0 0.160214 -2.218883 3.131280 21 8 0 2.863997 1.427001 3.193673 22 8 0 2.981405 -3.009007 3.293078 23 8 0 3.187233 -0.783835 3.255308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488756 0.000000 3 C 2.520666 1.521296 0.000000 4 C 2.717812 2.519372 1.488504 0.000000 5 C 2.395581 2.890711 2.491071 1.383919 0.000000 6 C 1.383853 2.492734 2.888424 2.395437 1.406767 7 H 1.102358 2.204182 3.507277 3.807736 3.400469 8 H 2.115256 1.126468 2.169216 3.263163 3.485252 9 H 3.252199 2.169157 1.126667 2.115120 2.978508 10 H 3.807249 3.505072 2.204453 1.102353 2.165570 11 H 3.390067 3.987225 3.474871 2.166439 1.099475 12 H 2.166066 3.476426 3.984455 3.390446 2.174712 13 H 3.305502 2.181152 1.124107 2.155571 3.389362 14 H 2.155683 1.123953 2.178905 3.291334 3.830459 15 C 2.831216 2.938989 3.498407 3.785661 4.171435 16 C 2.199999 2.847671 3.208107 2.941516 2.980278 17 C 2.938063 3.189345 2.845721 2.200002 2.636593 18 C 3.761404 3.454733 2.932973 2.841750 3.770143 19 H 2.416274 3.500946 4.048527 3.625121 3.244538 20 H 3.634651 4.035490 3.489957 2.406875 2.613009 21 O 3.373594 3.479298 4.361424 4.858628 5.156515 22 O 4.826043 4.298902 3.448824 3.375324 4.511617 23 O 3.695375 3.311812 3.338867 3.720392 4.522442 6 7 8 9 10 6 C 0.000000 7 H 2.165173 0.000000 8 H 2.990221 2.588361 0.000000 9 H 3.467069 4.208476 2.258808 0.000000 10 H 3.400599 4.886952 4.219922 2.596937 0.000000 11 H 2.174656 4.306306 4.521989 3.828518 2.514366 12 H 1.099499 2.513251 3.839195 4.500279 4.307313 13 H 3.838744 4.178422 2.895925 1.797791 2.482114 14 H 3.386497 2.488341 1.798396 2.905253 4.160316 15 C 3.760624 2.941138 3.954772 4.583625 4.470366 16 C 2.630377 2.581593 3.903527 4.295616 3.674612 17 C 2.987422 3.673192 4.282640 3.903434 2.579974 18 C 4.167430 4.441999 4.539882 3.960559 2.964803 19 H 2.599806 2.497704 4.424843 5.065847 4.399250 20 H 3.267929 4.414041 5.063399 4.414746 2.475651 21 O 4.502485 3.093590 4.294718 5.362382 5.615017 22 O 5.150093 5.578476 5.297072 4.280683 3.114736 23 O 4.512951 4.078528 4.345703 4.382243 4.116218 11 12 13 14 15 11 H 0.000000 12 H 2.502461 0.000000 13 H 4.309781 4.934991 0.000000 14 H 4.925720 4.308726 2.293557 0.000000 15 C 5.063434 4.455981 3.357314 2.399000 0.000000 16 C 3.741222 3.242952 3.427900 2.890932 1.488848 17 C 3.251663 3.754379 2.901909 3.383096 2.325564 18 C 4.474962 5.064469 2.406698 3.275700 2.279375 19 H 3.833169 2.829047 4.432291 3.645516 2.253205 20 H 2.847124 3.869197 3.636631 4.392194 3.353520 21 O 6.084796 5.079564 4.218904 2.699939 1.220037 22 O 5.105906 6.087558 2.662387 4.115450 3.406808 23 O 5.388378 5.375588 2.765546 2.701772 1.410225 16 17 18 19 20 16 C 0.000000 17 C 1.399201 0.000000 18 C 2.324584 1.488871 0.000000 19 H 1.091869 2.232164 3.355319 0.000000 20 H 2.231899 1.091923 2.253945 2.708506 0.000000 21 O 2.504270 3.533298 3.406728 2.931385 4.539471 22 O 3.532644 2.504293 1.220195 4.543030 2.934210 23 O 2.358592 2.359234 1.410202 3.353387 3.352251 21 22 23 21 O 0.000000 22 O 4.438675 0.000000 23 O 2.235190 2.234991 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 -1.357006 -1.369650 0.170106 2 6 0 -0.940345 -0.737417 1.451928 3 6 0 -0.978493 0.783170 1.425435 4 6 0 -1.405906 1.347181 0.115912 5 6 0 -2.306569 0.659411 -0.678450 6 6 0 -2.282896 -0.746835 -0.648356 7 1 0 -1.172024 -2.453262 0.087882 8 1 0 -1.642715 -1.110147 2.249850 9 1 0 -1.712234 1.147022 2.199138 10 1 0 -1.256569 2.431955 -0.011156 11 1 0 -2.905928 1.181074 -1.438372 12 1 0 -2.865861 -1.320458 -1.383207 13 1 0 0.021045 1.201297 1.724953 14 1 0 0.084342 -1.091263 1.748708 15 6 0 1.435053 -1.130332 -0.233527 16 6 0 0.306712 -0.707452 -1.107990 17 6 0 0.292775 0.691637 -1.118897 18 6 0 1.406165 1.148841 -0.242504 19 1 0 -0.081645 -1.372288 -1.882168 20 1 0 -0.101931 1.336027 -1.907099 21 8 0 1.911376 -2.202702 0.100581 22 8 0 1.850315 2.235540 0.090200 23 8 0 2.065384 0.019503 0.285410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2165342 0.8838216 0.6777184 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7437804934 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509665040163E-01 A.U. after 13 cycles Convg = 0.4260D-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 -0.001067170 0.002683862 -0.009064517 2 6 0.000355159 0.000268905 -0.000069382 3 6 0.000347844 -0.000368912 -0.000173744 4 6 -0.001144512 -0.003339758 -0.008938517 5 6 0.000152085 -0.000440838 0.000080813 6 6 0.000069748 0.000357170 0.000036236 7 1 0.000110736 0.000022133 0.000034238 8 1 -0.000100389 -0.000032507 -0.000067790 9 1 -0.000157125 0.000021756 -0.000024534 10 1 0.000085153 0.000007748 -0.000051125 11 1 -0.000100217 0.000016190 0.000012853 12 1 -0.000120333 -0.000022817 0.000007971 13 1 -0.000094360 0.000245884 0.000159882 14 1 0.000013186 0.000076211 0.000084066 15 6 0.000105865 -0.000444637 0.000211588 16 6 0.000704745 -0.003029607 0.008790351 17 6 0.000487383 0.003807060 0.008402754 18 6 0.000244603 0.000049406 0.000245636 19 1 0.000035696 0.000156725 0.000136709 20 1 0.000099263 -0.000179851 0.000140564 21 8 0.000077655 0.000204743 -0.000210123 22 8 -0.000012759 -0.000031815 0.000004468 23 8 -0.000092257 -0.000027051 0.000251602 ------------------------------------------------------------------- Cartesian Forces: Max 0.009064517 RMS 0.002274137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006800094 RMS 0.000958114 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -2.64D-05 DEPred=-2.25D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 2.64D-02 DXNew= 4.0363D+00 7.9348D-02 Trust test= 1.17D+00 RLast= 2.64D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.01087 0.01487 0.01612 0.01792 0.01869 Eigenvalues --- 0.02113 0.02162 0.02281 0.02369 0.02479 Eigenvalues --- 0.02658 0.02777 0.03211 0.03486 0.04119 Eigenvalues --- 0.04444 0.05327 0.05743 0.07050 0.07210 Eigenvalues --- 0.07905 0.09603 0.11299 0.11937 0.12709 Eigenvalues --- 0.13086 0.14180 0.14939 0.15033 0.15710 Eigenvalues --- 0.15850 0.17588 0.18211 0.18954 0.20380 Eigenvalues --- 0.20751 0.21288 0.22715 0.28710 0.29466 Eigenvalues --- 0.29993 0.30754 0.31047 0.31273 0.32823 Eigenvalues --- 0.33534 0.33647 0.33671 0.33812 0.33883 Eigenvalues --- 0.33980 0.34925 0.39084 0.42956 0.43757 Eigenvalues --- 0.48134 0.53258 0.59667 0.64615 0.97536 Eigenvalues --- 1.133231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-7.74718976D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23638 -0.20499 -0.03139 Iteration 1 RMS(Cart)= 0.00217692 RMS(Int)= 0.00000428 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81334 0.00098 -0.00015 0.00102 0.00087 2.81421 R2 2.61510 0.00023 -0.00052 -0.00004 -0.00055 2.61455 R3 2.08315 0.00003 -0.00017 0.00015 -0.00002 2.08313 R4 4.15740 0.00668 0.00000 0.00000 0.00000 4.15740 R5 4.56610 0.00208 -0.00162 -0.00146 -0.00307 4.56303 R6 2.87483 0.00053 -0.00030 0.00069 0.00039 2.87523 R7 2.12872 0.00004 -0.00012 0.00008 -0.00004 2.12868 R8 2.12396 0.00093 -0.00050 0.00038 -0.00012 2.12385 R9 2.81286 0.00096 -0.00023 0.00091 0.00068 2.81354 R10 2.12909 0.00000 -0.00012 -0.00012 -0.00024 2.12886 R11 2.12426 0.00080 -0.00034 0.00025 -0.00009 2.12416 R12 2.61523 0.00007 -0.00031 -0.00033 -0.00065 2.61458 R13 2.08314 -0.00001 -0.00020 -0.00005 -0.00025 2.08290 R14 4.15740 0.00680 0.00000 0.00000 0.00000 4.15740 R15 4.54833 0.00214 -0.00124 -0.00077 -0.00201 4.54632 R16 2.65841 0.00071 -0.00027 0.00144 0.00117 2.65958 R17 2.07771 0.00008 -0.00007 0.00023 0.00016 2.07787 R18 2.07775 0.00009 -0.00004 0.00029 0.00024 2.07800 R19 4.54800 0.00036 0.00078 -0.00145 -0.00067 4.54733 R20 4.53345 0.00031 0.00080 -0.00166 -0.00086 4.53260 R21 2.81351 -0.00070 0.00040 0.00039 0.00079 2.81430 R22 2.30554 0.00020 -0.00024 0.00016 -0.00008 2.30546 R23 2.66494 -0.00013 -0.00016 -0.00037 -0.00053 2.66441 R24 2.64411 -0.00087 -0.00023 -0.00125 -0.00148 2.64262 R25 2.06333 -0.00077 0.00001 0.00018 0.00019 2.06352 R26 2.81356 -0.00054 0.00028 0.00075 0.00103 2.81458 R27 2.06343 -0.00080 0.00017 0.00013 0.00030 2.06373 R28 2.30583 0.00002 -0.00011 -0.00004 -0.00015 2.30568 R29 2.66489 -0.00014 0.00010 -0.00044 -0.00033 2.66456 A1 2.10059 -0.00021 -0.00007 0.00037 0.00030 2.10089 A2 2.02051 0.00000 -0.00017 -0.00074 -0.00091 2.01960 A3 2.10664 0.00022 0.00032 0.00107 0.00139 2.10803 A4 1.98500 -0.00002 0.00008 0.00008 0.00017 1.98517 A5 1.87011 -0.00039 -0.00059 -0.00056 -0.00115 1.86896 A6 1.92709 0.00073 0.00027 0.00022 0.00050 1.92759 A7 1.90438 0.00017 0.00012 -0.00029 -0.00017 1.90421 A8 1.91999 -0.00043 0.00023 -0.00036 -0.00014 1.91985 A9 1.85172 -0.00006 -0.00015 0.00096 0.00081 1.85253 A10 1.98368 0.00016 0.00008 0.00055 0.00063 1.98432 A11 1.90410 0.00015 0.00041 -0.00004 0.00036 1.90446 A12 1.92288 -0.00045 -0.00018 -0.00119 -0.00138 1.92150 A13 1.87002 -0.00047 -0.00065 -0.00101 -0.00166 1.86836 A14 1.92708 0.00059 0.00030 0.00021 0.00050 1.92758 A15 1.85041 0.00001 0.00004 0.00158 0.00162 1.85203 A16 2.09849 -0.00023 -0.00017 0.00040 0.00022 2.09871 A17 2.02126 0.00003 -0.00042 -0.00085 -0.00127 2.01999 A18 2.10720 0.00021 0.00049 0.00089 0.00138 2.10858 A19 2.06412 0.00016 0.00018 0.00033 0.00051 2.06463 A20 2.11263 -0.00002 0.00031 0.00044 0.00075 2.11338 A21 2.09237 -0.00014 -0.00049 -0.00074 -0.00124 2.09114 A22 2.06440 0.00019 0.00010 0.00046 0.00056 2.06496 A23 2.11207 -0.00001 0.00026 0.00051 0.00077 2.11284 A24 2.09243 -0.00017 -0.00036 -0.00088 -0.00124 2.09119 A25 1.86066 0.00172 -0.00052 0.00203 0.00151 1.86217 A26 1.87575 0.00168 -0.00036 0.00140 0.00103 1.87679 A27 1.62480 -0.00100 0.00003 -0.00202 -0.00200 1.62281 A28 1.57865 0.00013 -0.00113 -0.00290 -0.00404 1.57462 A29 1.50508 0.00055 0.00128 0.00406 0.00535 1.51043 A30 2.35517 0.00015 0.00011 -0.00064 -0.00054 2.35463 A31 1.90000 -0.00017 -0.00017 0.00051 0.00034 1.90034 A32 2.02795 0.00002 0.00007 0.00015 0.00022 2.02817 A33 1.87144 0.00022 0.00014 -0.00013 0.00000 1.87144 A34 2.10954 -0.00007 -0.00036 -0.00193 -0.00230 2.10724 A35 2.21402 0.00022 0.00084 0.00118 0.00202 2.21605 A36 1.87027 0.00016 -0.00002 -0.00010 -0.00012 1.87016 A37 2.21345 0.00028 0.00091 0.00164 0.00254 2.21600 A38 2.11063 -0.00011 -0.00057 -0.00269 -0.00326 2.10738 A39 1.62834 -0.00103 0.00024 -0.00239 -0.00215 1.62618 A40 1.53797 0.00027 0.00006 0.00100 0.00107 1.53904 A41 1.55126 0.00041 0.00041 0.00056 0.00097 1.55223 A42 2.35489 0.00023 -0.00014 -0.00036 -0.00051 2.35438 A43 1.90076 -0.00020 -0.00011 0.00034 0.00023 1.90099 A44 2.02750 -0.00003 0.00024 0.00003 0.00028 2.02777 A45 1.88207 -0.00001 0.00021 -0.00057 -0.00037 1.88169 D1 -0.53313 0.00011 0.00024 0.00178 0.00201 -0.53112 D2 1.57283 0.00004 0.00003 0.00107 0.00110 1.57393 D3 -2.70123 0.00013 -0.00034 0.00202 0.00168 -2.69955 D4 2.95754 0.00001 -0.00007 -0.00056 -0.00063 2.95691 D5 -1.21969 -0.00006 -0.00028 -0.00126 -0.00154 -1.22123 D6 0.78944 0.00003 -0.00064 -0.00032 -0.00096 0.78848 D7 0.56741 -0.00005 -0.00031 -0.00229 -0.00260 0.56482 D8 -2.75516 -0.00003 -0.00035 -0.00184 -0.00219 -2.75736 D9 -2.94056 0.00001 -0.00010 -0.00020 -0.00030 -2.94085 D10 0.02005 0.00002 -0.00014 0.00025 0.00011 0.02016 D11 -0.01499 -0.00001 -0.00001 0.00057 0.00056 -0.01443 D12 2.07046 -0.00040 -0.00049 -0.00039 -0.00088 2.06957 D13 -2.18818 -0.00055 -0.00032 0.00082 0.00050 -2.18768 D14 -2.10160 0.00038 0.00061 0.00143 0.00203 -2.09956 D15 -0.01615 -0.00001 0.00012 0.00047 0.00059 -0.01556 D16 2.00840 -0.00016 0.00030 0.00168 0.00198 2.01037 D17 2.15694 0.00060 0.00059 0.00064 0.00123 2.15817 D18 -2.04080 0.00021 0.00010 -0.00032 -0.00021 -2.04102 D19 -0.01626 0.00006 0.00028 0.00089 0.00117 -0.01508 D20 0.73110 0.00068 0.00048 0.00170 0.00218 0.73327 D21 -1.47389 0.00050 0.00001 0.00169 0.00170 -1.47219 D22 2.75177 0.00055 -0.00017 0.00169 0.00152 2.75329 D23 0.55526 -0.00008 -0.00023 -0.00248 -0.00270 0.55256 D24 -2.93765 -0.00002 -0.00042 -0.00100 -0.00142 -2.93907 D25 -1.54947 -0.00004 -0.00034 -0.00206 -0.00240 -1.55187 D26 1.24080 0.00002 -0.00053 -0.00059 -0.00111 1.23969 D27 2.72619 -0.00010 -0.00017 -0.00348 -0.00365 2.72254 D28 -0.76672 -0.00004 -0.00036 -0.00201 -0.00237 -0.76909 D29 1.43638 -0.00046 0.00056 0.00103 0.00159 1.43797 D30 -0.76902 -0.00076 0.00037 0.00104 0.00141 -0.76760 D31 -2.78885 -0.00051 0.00096 0.00126 0.00223 -2.78663 D32 -0.56943 0.00007 0.00013 0.00211 0.00224 -0.56720 D33 2.75179 0.00004 0.00025 0.00198 0.00222 2.75402 D34 2.94089 0.00005 0.00052 0.00092 0.00143 2.94232 D35 -0.02107 0.00002 0.00064 0.00079 0.00142 -0.01965 D36 -0.00415 0.00001 0.00013 0.00036 0.00050 -0.00365 D37 -2.96685 -0.00002 0.00011 -0.00023 -0.00011 -2.96697 D38 2.95996 0.00004 0.00010 0.00062 0.00072 2.96068 D39 -0.00274 0.00001 0.00008 0.00003 0.00010 -0.00264 D40 0.09438 -0.00055 -0.00095 -0.00284 -0.00379 0.09059 D41 2.44879 -0.00032 -0.00109 -0.00318 -0.00427 2.44452 D42 -1.80582 -0.00038 -0.00087 -0.00321 -0.00408 -1.80990 D43 -0.04159 0.00035 -0.00071 -0.00187 -0.00257 -0.04416 D44 -2.39885 0.00025 -0.00072 -0.00086 -0.00159 -2.40044 D45 1.85589 0.00025 -0.00084 -0.00111 -0.00195 1.85394 D46 1.53783 0.00027 -0.00001 0.00172 0.00171 1.53954 D47 -2.01434 0.00114 0.00156 0.00016 0.00172 -2.01263 D48 -3.10945 -0.00053 -0.00157 -0.00450 -0.00607 -3.11552 D49 -0.37844 0.00033 -0.00001 -0.00606 -0.00606 -0.38450 D50 0.01809 0.00003 -0.00137 -0.00191 -0.00328 0.01481 D51 2.74910 0.00090 0.00020 -0.00347 -0.00328 2.74582 D52 -1.62683 0.00072 0.00136 0.00285 0.00421 -1.62261 D53 -0.02134 -0.00015 0.00184 0.00207 0.00390 -0.01744 D54 3.10917 0.00030 0.00200 0.00410 0.00610 3.11527 D55 -0.00755 0.00009 0.00036 0.00099 0.00135 -0.00620 D56 2.69033 0.00083 0.00092 -0.00252 -0.00160 2.68872 D57 -2.70668 -0.00076 -0.00094 0.00365 0.00271 -2.70396 D58 -0.00880 -0.00002 -0.00037 0.00014 -0.00024 -0.00904 D59 -1.57519 -0.00025 0.00025 0.00046 0.00071 -1.57448 D60 3.12618 0.00039 -0.00006 0.00144 0.00138 3.12756 D61 -0.00535 -0.00018 0.00077 0.00025 0.00101 -0.00433 D62 1.97861 -0.00105 -0.00071 0.00244 0.00173 1.98034 D63 0.39679 -0.00041 -0.00103 0.00343 0.00240 0.39920 D64 -2.73473 -0.00098 -0.00020 0.00224 0.00203 -2.73270 D65 1.64160 -0.00075 -0.00122 -0.00379 -0.00501 1.63659 D66 0.01667 0.00020 -0.00162 -0.00145 -0.00307 0.01360 D67 -3.11698 -0.00025 -0.00096 -0.00240 -0.00336 -3.12034 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.010439 0.001800 NO RMS Displacement 0.002177 0.001200 NO Predicted change in Energy=-7.640917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779701 0.439032 0.729591 2 6 0 2.039417 -0.162781 0.211229 3 6 0 2.052080 -1.683788 0.247986 4 6 0 0.809979 -2.278936 0.813404 5 6 0 -0.406620 -1.641334 0.647160 6 6 0 -0.421892 -0.234771 0.601517 7 1 0 0.800747 1.529639 0.888657 8 1 0 2.156179 0.181193 -0.855042 9 1 0 2.158511 -2.077355 -0.802192 10 1 0 0.856267 -3.356333 1.041362 11 1 0 -1.353084 -2.196239 0.720084 12 1 0 -1.380394 0.303034 0.636471 13 1 0 2.953895 -2.048986 0.810898 14 1 0 2.926767 0.242595 0.769272 15 6 0 2.340586 0.329414 3.093466 16 6 0 0.953888 -0.151774 2.841605 17 6 0 0.986850 -1.549238 2.881317 18 6 0 2.396610 -1.947901 3.149636 19 1 0 0.094676 0.490878 3.044453 20 1 0 0.160510 -2.218866 3.129113 21 8 0 2.867723 1.425379 3.190285 22 8 0 2.978407 -3.010565 3.294337 23 8 0 3.187126 -0.785623 3.260832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489215 0.000000 3 C 2.521360 1.521504 0.000000 4 C 2.719429 2.520366 1.488863 0.000000 5 C 2.396263 2.891236 2.491254 1.383577 0.000000 6 C 1.383560 2.493100 2.888801 2.396041 1.407387 7 H 1.102347 2.203973 3.507479 3.809330 3.401636 8 H 2.114766 1.126448 2.169254 3.263158 3.485133 9 H 3.252641 2.169515 1.126542 2.114077 2.978360 10 H 3.808918 3.505387 2.203819 1.102221 2.165987 11 H 3.390209 3.987850 3.475720 2.166654 1.099561 12 H 2.166374 3.477488 3.985004 3.390518 2.174608 13 H 3.305142 2.180285 1.124059 2.156214 3.389107 14 H 2.156399 1.123892 2.178938 3.292546 3.830871 15 C 2.834834 2.939430 3.497567 3.787471 4.173176 16 C 2.199999 2.845588 3.206236 2.942640 2.980832 17 C 2.937014 3.187402 2.843809 2.200002 2.634710 18 C 3.764102 3.456657 2.933944 2.843407 3.770208 19 H 2.414649 3.498062 4.047323 3.627824 3.247251 20 H 3.633940 4.033835 3.487870 2.405811 2.610607 21 O 3.374571 3.476078 4.357673 4.858583 5.156892 22 O 4.828245 4.300829 3.449445 3.375262 4.510072 23 O 3.701709 3.317416 3.342494 3.724341 4.525321 6 7 8 9 10 6 C 0.000000 7 H 2.165741 0.000000 8 H 2.990157 2.587661 0.000000 9 H 3.467563 4.208669 2.259167 0.000000 10 H 3.401662 4.888674 4.219030 2.594285 0.000000 11 H 2.174520 4.306922 4.521962 3.829198 2.516003 12 H 1.099628 2.515061 3.840157 4.501094 4.307849 13 H 3.838118 4.177159 2.895756 1.798749 2.482401 14 H 3.386671 2.488112 1.798881 2.905492 4.160924 15 C 3.762897 2.944967 3.955590 4.582776 4.472031 16 C 2.630142 2.581591 3.901483 4.293743 3.676901 17 C 2.984939 3.672167 4.280432 3.901273 2.582263 18 C 4.167935 4.444333 4.541838 3.961110 2.966674 19 H 2.600258 2.494998 4.421737 5.064771 4.403797 20 H 3.265664 4.413710 5.061271 4.412164 2.477219 21 O 4.503263 3.095280 4.291732 5.358358 5.615033 22 O 5.149597 5.580588 5.299125 4.280731 3.114311 23 O 4.516680 4.084417 4.351782 4.385748 4.119163 11 12 13 14 15 11 H 0.000000 12 H 2.500821 0.000000 13 H 4.310453 4.934418 0.000000 14 H 4.926202 4.309632 2.292120 0.000000 15 C 5.065083 4.459060 3.353066 2.398546 0.000000 16 C 3.742032 3.243199 3.423918 2.888312 1.489264 17 C 3.250358 3.751545 2.899250 3.381520 2.325283 18 C 4.474886 5.064432 2.406342 3.278029 2.278696 19 H 3.836574 2.830105 4.428861 3.641268 2.252239 20 H 2.845153 3.866216 3.634003 4.390879 3.353764 21 O 6.085493 5.082138 4.211902 2.695138 1.219995 22 O 5.104089 6.086324 2.663213 4.118455 3.406262 23 O 5.390616 5.379097 2.766345 2.707931 1.409946 16 17 18 19 20 16 C 0.000000 17 C 1.398416 0.000000 18 C 2.324307 1.489414 0.000000 19 H 1.091968 2.232635 3.355236 0.000000 20 H 2.232706 1.092081 2.252551 2.711865 0.000000 21 O 2.504348 3.532915 3.406262 2.929906 4.540183 22 O 3.532185 2.504469 1.220115 4.542956 2.931660 23 O 2.358997 2.359736 1.410025 3.352539 3.351408 21 22 23 21 O 0.000000 22 O 4.438545 0.000000 23 O 2.235067 2.234962 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 -1.359832 -1.370232 0.167152 2 6 0 -0.941039 -0.740810 1.450196 3 6 0 -0.977315 0.780083 1.426945 4 6 0 -1.406038 1.348383 0.119296 5 6 0 -2.306245 0.662940 -0.676996 6 6 0 -2.283767 -0.744016 -0.650428 7 1 0 -1.175271 -2.453781 0.083315 8 1 0 -1.644296 -1.114201 2.246999 9 1 0 -1.710372 1.143537 2.201300 10 1 0 -1.256085 2.433458 -0.003251 11 1 0 -2.905247 1.185871 -1.436452 12 1 0 -2.867299 -1.314187 -1.387705 13 1 0 0.023691 1.194870 1.726022 14 1 0 0.083292 -1.096389 1.745904 15 6 0 1.436103 -1.129930 -0.234450 16 6 0 0.306121 -0.706635 -1.107302 17 6 0 0.291364 0.691672 -1.116652 18 6 0 1.407198 1.148569 -0.242288 19 1 0 -0.081155 -1.372654 -1.881142 20 1 0 -0.102775 1.339038 -1.902917 21 8 0 1.909763 -2.202812 0.101641 22 8 0 1.850484 2.235324 0.091094 23 8 0 2.069280 0.019275 0.281651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168024 0.8834798 0.6773672 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7182769546 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509756059417E-01 A.U. after 13 cycles Convg = 0.3963D-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 -0.000683464 0.002426589 -0.009150463 2 6 -0.000112101 0.000181246 -0.000163037 3 6 0.000076708 -0.000202418 -0.000100598 4 6 -0.000793800 -0.002989734 -0.009111654 5 6 0.000052015 -0.000042602 0.000009251 6 6 0.000031479 0.000045702 -0.000043060 7 1 0.000003256 0.000006436 -0.000000437 8 1 0.000000049 -0.000032615 -0.000070931 9 1 0.000009695 0.000047710 -0.000078814 10 1 -0.000023531 -0.000042650 0.000042484 11 1 -0.000013879 -0.000017832 0.000011611 12 1 0.000000185 -0.000001247 0.000009376 13 1 -0.000127883 0.000102149 0.000092018 14 1 -0.000029429 0.000113507 0.000058826 15 6 -0.000076907 -0.000315929 -0.000074077 16 6 0.000774504 -0.002431022 0.009109586 17 6 0.000793637 0.003020039 0.009018472 18 6 0.000009132 0.000020464 0.000110372 19 1 -0.000027332 0.000020057 0.000085640 20 1 0.000011537 0.000018289 0.000062358 21 8 0.000106741 0.000297397 -0.000055073 22 8 0.000059300 -0.000145016 0.000065283 23 8 -0.000039913 -0.000078518 0.000172870 ------------------------------------------------------------------- Cartesian Forces: Max 0.009150463 RMS 0.002296095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006860421 RMS 0.000968829 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -9.10D-06 DEPred=-7.64D-06 R= 1.19D+00 SS= 1.41D+00 RLast= 2.33D-02 DXNew= 4.0363D+00 6.9949D-02 Trust test= 1.19D+00 RLast= 2.33D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00951 0.01328 0.01545 0.01718 0.01844 Eigenvalues --- 0.02147 0.02155 0.02298 0.02365 0.02484 Eigenvalues --- 0.02658 0.02711 0.03204 0.03535 0.04112 Eigenvalues --- 0.04421 0.05387 0.05845 0.07044 0.07158 Eigenvalues --- 0.07927 0.09509 0.11070 0.11789 0.12737 Eigenvalues --- 0.13417 0.14768 0.14992 0.15324 0.15713 Eigenvalues --- 0.15895 0.17588 0.18205 0.18957 0.20463 Eigenvalues --- 0.20892 0.21318 0.22853 0.28699 0.29520 Eigenvalues --- 0.30017 0.30982 0.31063 0.31854 0.32874 Eigenvalues --- 0.33608 0.33671 0.33677 0.33819 0.33924 Eigenvalues --- 0.34368 0.35036 0.39119 0.43666 0.44096 Eigenvalues --- 0.48276 0.53218 0.60108 0.65653 0.97622 Eigenvalues --- 1.146871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-5.15532971D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21030 -0.16333 -0.03906 -0.00792 Iteration 1 RMS(Cart)= 0.00137227 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81421 0.00065 0.00016 -0.00036 -0.00020 2.81401 R2 2.61455 0.00008 -0.00022 -0.00027 -0.00049 2.61406 R3 2.08313 0.00001 -0.00004 -0.00003 -0.00006 2.08307 R4 4.15740 0.00686 0.00000 0.00000 0.00000 4.15740 R5 4.56303 0.00222 -0.00101 -0.00006 -0.00107 4.56195 R6 2.87523 0.00034 0.00003 0.00023 0.00026 2.87548 R7 2.12868 0.00006 -0.00003 0.00015 0.00013 2.12881 R8 2.12385 0.00090 -0.00012 -0.00009 -0.00021 2.12364 R9 2.81354 0.00073 0.00010 -0.00011 -0.00001 2.81353 R10 2.12886 0.00006 -0.00007 0.00016 0.00009 2.12894 R11 2.12416 0.00085 -0.00008 -0.00015 -0.00023 2.12393 R12 2.61458 0.00004 -0.00020 -0.00027 -0.00046 2.61412 R13 2.08290 0.00005 -0.00009 0.00011 0.00002 2.08292 R14 4.15740 0.00681 0.00000 0.00000 0.00000 4.15740 R15 4.54632 0.00228 -0.00071 0.00115 0.00044 4.54676 R16 2.65958 0.00025 0.00020 -0.00006 0.00014 2.65971 R17 2.07787 0.00002 0.00002 0.00006 0.00008 2.07794 R18 2.07800 0.00000 0.00004 -0.00001 0.00003 2.07803 R19 4.54733 0.00041 0.00004 0.00010 0.00014 4.54747 R20 4.53260 0.00031 0.00001 -0.00021 -0.00020 4.53240 R21 2.81430 -0.00081 0.00025 -0.00012 0.00013 2.81443 R22 2.30546 0.00031 -0.00006 0.00021 0.00015 2.30560 R23 2.66441 0.00011 -0.00014 0.00006 -0.00008 2.66433 R24 2.64262 -0.00039 -0.00036 0.00018 -0.00018 2.64244 R25 2.06352 -0.00087 0.00004 0.00009 0.00013 2.06365 R26 2.81458 -0.00080 0.00028 -0.00007 0.00021 2.81479 R27 2.06373 -0.00093 0.00010 -0.00007 0.00003 2.06376 R28 2.30568 0.00016 -0.00005 0.00008 0.00003 2.30571 R29 2.66456 0.00000 -0.00005 -0.00004 -0.00009 2.66447 A1 2.10089 -0.00016 0.00005 0.00005 0.00010 2.10099 A2 2.01960 0.00007 -0.00023 -0.00018 -0.00040 2.01920 A3 2.10803 0.00009 0.00036 0.00001 0.00037 2.10839 A4 1.98517 0.00000 0.00005 -0.00019 -0.00014 1.98503 A5 1.86896 -0.00033 -0.00037 0.00046 0.00009 1.86905 A6 1.92759 0.00065 0.00017 -0.00060 -0.00043 1.92716 A7 1.90421 0.00017 -0.00001 0.00002 0.00001 1.90422 A8 1.91985 -0.00040 0.00003 -0.00014 -0.00012 1.91973 A9 1.85253 -0.00010 0.00013 0.00052 0.00065 1.85318 A10 1.98432 0.00002 0.00015 -0.00017 -0.00002 1.98429 A11 1.90446 0.00013 0.00016 -0.00034 -0.00019 1.90427 A12 1.92150 -0.00038 -0.00031 -0.00011 -0.00043 1.92108 A13 1.86836 -0.00033 -0.00049 0.00030 -0.00018 1.86818 A14 1.92758 0.00062 0.00018 -0.00019 -0.00001 1.92757 A15 1.85203 -0.00007 0.00033 0.00057 0.00090 1.85293 A16 2.09871 -0.00016 0.00001 0.00030 0.00031 2.09903 A17 2.01999 0.00011 -0.00035 0.00002 -0.00033 2.01965 A18 2.10858 0.00006 0.00039 -0.00005 0.00034 2.10892 A19 2.06463 0.00013 0.00014 -0.00013 0.00001 2.06464 A20 2.11338 -0.00008 0.00022 0.00006 0.00028 2.11366 A21 2.09114 -0.00006 -0.00036 -0.00004 -0.00040 2.09073 A22 2.06496 0.00015 0.00013 -0.00013 0.00001 2.06497 A23 2.11284 -0.00007 0.00022 0.00010 0.00032 2.11316 A24 2.09119 -0.00008 -0.00033 -0.00008 -0.00041 2.09078 A25 1.86217 0.00181 0.00020 0.00137 0.00157 1.86373 A26 1.87679 0.00172 0.00013 0.00032 0.00045 1.87723 A27 1.62281 -0.00099 -0.00042 -0.00012 -0.00053 1.62227 A28 1.57462 0.00017 -0.00109 -0.00164 -0.00274 1.57188 A29 1.51043 0.00052 0.00139 0.00293 0.00433 1.51475 A30 2.35463 0.00020 -0.00009 -0.00022 -0.00031 2.35432 A31 1.90034 -0.00025 0.00003 -0.00010 -0.00007 1.90026 A32 2.02817 0.00005 0.00006 0.00032 0.00039 2.02856 A33 1.87144 0.00018 0.00003 0.00000 0.00003 1.87147 A34 2.10724 0.00012 -0.00055 -0.00034 -0.00089 2.10635 A35 2.21605 0.00009 0.00060 0.00006 0.00066 2.21670 A36 1.87016 0.00022 -0.00003 0.00008 0.00005 1.87021 A37 2.21600 0.00010 0.00072 0.00016 0.00088 2.21687 A38 2.10738 0.00008 -0.00080 -0.00050 -0.00129 2.10608 A39 1.62618 -0.00106 -0.00041 -0.00094 -0.00135 1.62484 A40 1.53904 0.00034 0.00023 0.00090 0.00113 1.54016 A41 1.55223 0.00035 0.00029 -0.00047 -0.00018 1.55205 A42 2.35438 0.00022 -0.00013 -0.00005 -0.00018 2.35420 A43 1.90099 -0.00025 0.00002 -0.00015 -0.00013 1.90086 A44 2.02777 0.00003 0.00011 0.00020 0.00031 2.02809 A45 1.88169 0.00009 -0.00003 0.00021 0.00017 1.88186 D1 -0.53112 0.00002 0.00045 -0.00137 -0.00092 -0.53204 D2 1.57393 0.00001 0.00021 -0.00114 -0.00093 1.57300 D3 -2.69955 0.00004 0.00024 -0.00057 -0.00033 -2.69988 D4 2.95691 0.00001 -0.00015 -0.00103 -0.00118 2.95572 D5 -1.22123 0.00000 -0.00039 -0.00080 -0.00119 -1.22242 D6 0.78848 0.00003 -0.00035 -0.00024 -0.00059 0.78789 D7 0.56482 0.00002 -0.00059 0.00062 0.00003 0.56485 D8 -2.75736 0.00001 -0.00052 -0.00001 -0.00054 -2.75790 D9 -2.94085 0.00002 -0.00008 0.00023 0.00015 -2.94070 D10 0.02016 0.00000 -0.00002 -0.00040 -0.00042 0.01974 D11 -0.01443 0.00003 0.00012 0.00137 0.00149 -0.01294 D12 2.06957 -0.00029 -0.00029 0.00140 0.00112 2.07069 D13 -2.18768 -0.00051 0.00002 0.00183 0.00185 -2.18583 D14 -2.09956 0.00032 0.00057 0.00089 0.00146 -2.09810 D15 -0.01556 0.00001 0.00015 0.00093 0.00108 -0.01448 D16 2.01037 -0.00021 0.00047 0.00135 0.00182 2.01219 D17 2.15817 0.00058 0.00040 0.00033 0.00073 2.15890 D18 -2.04102 0.00026 -0.00001 0.00036 0.00036 -2.04066 D19 -0.01508 0.00004 0.00030 0.00079 0.00109 -0.01399 D20 0.73327 0.00068 0.00057 0.00078 0.00135 0.73462 D21 -1.47219 0.00050 0.00037 0.00156 0.00193 -1.47026 D22 2.75329 0.00057 0.00029 0.00131 0.00160 2.75489 D23 0.55256 -0.00006 -0.00060 -0.00077 -0.00137 0.55119 D24 -2.93907 -0.00003 -0.00038 0.00004 -0.00034 -2.93940 D25 -1.55187 0.00000 -0.00055 -0.00044 -0.00099 -1.55286 D26 1.23969 0.00003 -0.00033 0.00037 0.00004 1.23973 D27 2.72254 -0.00006 -0.00077 -0.00119 -0.00196 2.72058 D28 -0.76909 -0.00003 -0.00055 -0.00038 -0.00093 -0.77002 D29 1.43797 -0.00043 0.00045 0.00114 0.00160 1.43956 D30 -0.76760 -0.00063 0.00036 0.00158 0.00194 -0.76566 D31 -2.78663 -0.00052 0.00066 0.00100 0.00166 -2.78496 D32 -0.56720 0.00001 0.00048 -0.00003 0.00045 -0.56675 D33 2.75402 0.00002 0.00051 0.00069 0.00120 2.75522 D34 2.94232 -0.00003 0.00040 -0.00090 -0.00050 2.94182 D35 -0.01965 -0.00002 0.00044 -0.00018 0.00026 -0.01940 D36 -0.00365 0.00000 0.00013 0.00011 0.00024 -0.00341 D37 -2.96697 0.00001 0.00001 0.00072 0.00073 -2.96624 D38 2.96068 -0.00001 0.00016 -0.00059 -0.00043 2.96025 D39 -0.00264 0.00000 0.00004 0.00002 0.00005 -0.00258 D40 0.09059 -0.00043 -0.00099 -0.00151 -0.00250 0.08809 D41 2.44452 -0.00021 -0.00111 -0.00153 -0.00264 2.44188 D42 -1.80990 -0.00021 -0.00103 -0.00134 -0.00236 -1.81226 D43 -0.04416 0.00041 -0.00070 -0.00134 -0.00203 -0.04620 D44 -2.40044 0.00025 -0.00049 -0.00098 -0.00148 -2.40192 D45 1.85394 0.00023 -0.00060 -0.00134 -0.00193 1.85200 D46 1.53954 0.00028 0.00036 0.00137 0.00173 1.54127 D47 -2.01263 0.00116 0.00070 0.00079 0.00149 -2.01114 D48 -3.11552 -0.00045 -0.00161 -0.00110 -0.00271 -3.11823 D49 -0.38450 0.00043 -0.00127 -0.00168 -0.00295 -0.38746 D50 0.01481 0.00008 -0.00097 -0.00169 -0.00266 0.01215 D51 2.74582 0.00096 -0.00063 -0.00227 -0.00290 2.74292 D52 -1.62261 0.00069 0.00116 0.00103 0.00219 -1.62042 D53 -0.01744 -0.00017 0.00119 0.00191 0.00310 -0.01434 D54 3.11527 0.00025 0.00170 0.00144 0.00313 3.11840 D55 -0.00620 0.00003 0.00036 0.00078 0.00114 -0.00506 D56 2.68872 0.00099 -0.00014 0.00004 -0.00010 2.68863 D57 -2.70396 -0.00093 0.00037 0.00153 0.00190 -2.70206 D58 -0.00904 0.00004 -0.00013 0.00079 0.00066 -0.00838 D59 -1.57448 -0.00013 0.00020 0.00120 0.00139 -1.57308 D60 3.12756 0.00042 0.00029 0.00086 0.00116 3.12872 D61 -0.00433 -0.00013 0.00036 0.00037 0.00073 -0.00360 D62 1.98034 -0.00103 0.00021 0.00169 0.00190 1.98224 D63 0.39920 -0.00047 0.00030 0.00135 0.00166 0.40085 D64 -2.73270 -0.00103 0.00037 0.00086 0.00123 -2.73147 D65 1.63659 -0.00081 -0.00130 -0.00258 -0.00388 1.63271 D66 0.01360 0.00019 -0.00097 -0.00142 -0.00239 0.01121 D67 -3.12034 -0.00026 -0.00091 -0.00181 -0.00273 -3.12306 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.006348 0.001800 NO RMS Displacement 0.001372 0.001200 NO Predicted change in Energy=-2.125419D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778970 0.439167 0.729213 2 6 0 2.038756 -0.161881 0.210442 3 6 0 2.052486 -1.682991 0.248167 4 6 0 0.810320 -2.278648 0.812888 5 6 0 -0.406321 -1.641611 0.646831 6 6 0 -0.422163 -0.234974 0.601406 7 1 0 0.800024 1.529695 0.888584 8 1 0 2.154654 0.181524 -0.856178 9 1 0 2.159716 -2.076960 -0.801830 10 1 0 0.857407 -3.355957 1.041146 11 1 0 -1.352782 -2.196524 0.720357 12 1 0 -1.381077 0.302077 0.637206 13 1 0 2.953916 -2.046686 0.812423 14 1 0 2.925701 0.244310 0.768316 15 6 0 2.341694 0.328399 3.093049 16 6 0 0.954634 -0.151885 2.841036 17 6 0 0.986571 -1.549271 2.880968 18 6 0 2.395788 -1.948986 3.151183 19 1 0 0.096376 0.492067 3.044176 20 1 0 0.160290 -2.219023 3.128693 21 8 0 2.869696 1.424249 3.187418 22 8 0 2.976595 -3.012226 3.295754 23 8 0 3.186677 -0.787194 3.264191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489108 0.000000 3 C 2.521270 1.521640 0.000000 4 C 2.719283 2.520456 1.488856 0.000000 5 C 2.396109 2.891096 2.491260 1.383332 0.000000 6 C 1.383301 2.492854 2.888844 2.395901 1.407460 7 H 1.102313 2.203580 3.507157 3.809109 3.401602 8 H 2.114793 1.126516 2.169432 3.262738 3.484459 9 H 3.252914 2.169528 1.126589 2.113968 2.978707 10 H 3.808729 3.505392 2.203598 1.102231 2.165981 11 H 3.389884 3.987771 3.475993 2.166637 1.099601 12 H 2.166348 3.477448 3.985122 3.390166 2.174434 13 H 3.304055 2.179997 1.123937 2.156109 3.388613 14 H 2.155911 1.123782 2.178888 3.292740 3.830644 15 C 2.835859 2.939654 3.496095 3.786942 4.173309 16 C 2.199999 2.845249 3.205079 2.942334 2.980943 17 C 2.937181 3.188049 2.843536 2.200002 2.634396 18 C 3.766074 3.459649 2.935321 2.844294 3.770686 19 H 2.414081 3.497218 4.046592 3.628390 3.248468 20 H 3.634040 4.034434 3.487860 2.406044 2.610382 21 O 3.374062 3.473997 4.354534 4.857042 5.156196 22 O 4.829990 4.303854 3.450888 3.375723 4.509934 23 O 3.705014 3.321765 3.344435 3.725640 4.526614 6 7 8 9 10 6 C 0.000000 7 H 2.165703 0.000000 8 H 2.989650 2.587814 0.000000 9 H 3.468153 4.208827 2.259144 0.000000 10 H 3.401648 4.888370 4.218585 2.593916 0.000000 11 H 2.174369 4.306690 4.521358 3.830012 2.516371 12 H 1.099646 2.515441 3.840068 4.501984 4.307573 13 H 3.837283 4.175590 2.896199 1.799300 2.482308 14 H 3.386114 2.487002 1.799287 2.905234 4.161034 15 C 3.763586 2.946103 3.956380 4.581369 4.470782 16 C 2.630288 2.581411 3.901358 4.292855 3.676293 17 C 2.984679 3.672115 4.280926 3.900990 2.581810 18 C 4.168938 4.446014 4.544905 3.962123 2.966216 19 H 2.600883 2.493666 4.421052 5.064487 4.404382 20 H 3.265407 4.413642 5.061552 4.412131 2.477185 21 O 4.502978 3.095044 4.290258 5.355056 5.613034 22 O 5.150165 5.582202 5.302279 4.281612 3.113256 23 O 4.518750 4.087493 4.356710 4.387558 4.118977 11 12 13 14 15 11 H 0.000000 12 H 2.500144 0.000000 13 H 4.310287 4.933513 0.000000 14 H 4.925991 4.309161 2.291594 0.000000 15 C 5.064983 4.459919 3.349193 2.398440 0.000000 16 C 3.741924 3.243223 3.420916 2.887601 1.489335 17 C 3.249576 3.750694 2.897714 3.382375 2.325292 18 C 4.474591 5.064787 2.406418 3.281678 2.278769 19 H 3.837800 2.830630 4.426230 3.639505 2.251806 20 H 2.844288 3.865134 3.633064 4.391684 3.353975 21 O 6.084875 5.082511 4.206552 2.692108 1.220073 22 O 5.103092 6.086197 2.664529 4.122568 3.406460 23 O 5.391103 5.380700 2.766164 2.713209 1.409905 16 17 18 19 20 16 C 0.000000 17 C 1.398321 0.000000 18 C 2.324368 1.489524 0.000000 19 H 1.092038 2.232967 3.355217 0.000000 20 H 2.233112 1.092097 2.251860 2.713159 0.000000 21 O 2.504324 3.532972 3.406554 2.929297 4.540678 22 O 3.532230 2.504493 1.220131 4.543019 2.930641 23 O 2.358960 2.359680 1.409978 3.351846 3.350748 21 22 23 21 O 0.000000 22 O 4.439085 0.000000 23 O 2.235363 2.235151 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 -1.362779 -1.368898 0.164449 2 6 0 -0.943521 -0.742913 1.448899 3 6 0 -0.975994 0.778239 1.428176 4 6 0 -1.404117 1.349735 0.121733 5 6 0 -2.305126 0.667515 -0.675993 6 6 0 -2.285060 -0.739601 -0.652192 7 1 0 -1.179658 -2.452512 0.078761 8 1 0 -1.648400 -1.115925 2.244539 9 1 0 -1.708012 1.142058 2.203410 10 1 0 -1.251688 2.434714 0.001318 11 1 0 -2.902686 1.192594 -1.435160 12 1 0 -2.868986 -1.306939 -1.391366 13 1 0 0.026409 1.189522 1.726953 14 1 0 0.079829 -1.101385 1.744093 15 6 0 1.434756 -1.131121 -0.234746 16 6 0 0.305324 -0.705619 -1.107356 17 6 0 0.292238 0.692618 -1.115434 18 6 0 1.409593 1.147498 -0.241773 19 1 0 -0.081905 -1.371078 -1.881801 20 1 0 -0.100731 1.341951 -1.900684 21 8 0 1.905401 -2.205199 0.102044 22 8 0 1.853718 2.233575 0.092753 23 8 0 2.071373 0.016910 0.279624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168183 0.8832971 0.6771830 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7026937588 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509785495003E-01 A.U. after 13 cycles Convg = 0.4091D-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 -0.000559906 0.002593447 -0.009184773 2 6 -0.000111425 0.000041412 -0.000200047 3 6 0.000008260 -0.000065498 -0.000187237 4 6 -0.000598302 -0.003133698 -0.009068137 5 6 -0.000145162 0.000015395 0.000014180 6 6 -0.000186437 -0.000035059 -0.000030383 7 1 -0.000033333 0.000046451 0.000005413 8 1 0.000020667 -0.000040385 -0.000005753 9 1 0.000058892 0.000041575 -0.000022417 10 1 -0.000053375 -0.000055124 0.000022509 11 1 0.000014758 -0.000035458 -0.000013263 12 1 0.000014403 0.000021990 -0.000006587 13 1 -0.000074085 0.000031316 0.000071384 14 1 0.000055059 0.000142045 0.000029530 15 6 -0.000083001 -0.000211948 -0.000006642 16 6 0.000753485 -0.002362715 0.009167547 17 6 0.000839340 0.002949853 0.009168018 18 6 -0.000036828 0.000029407 0.000035410 19 1 -0.000039739 -0.000050938 0.000047451 20 1 -0.000051671 0.000082809 0.000024389 21 8 0.000072272 0.000097449 -0.000035004 22 8 0.000049370 -0.000059001 0.000093024 23 8 0.000086757 -0.000043323 0.000081389 ------------------------------------------------------------------- Cartesian Forces: Max 0.009184773 RMS 0.002308734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006904387 RMS 0.000974433 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -2.94D-06 DEPred=-2.13D-06 R= 1.38D+00 SS= 1.41D+00 RLast= 1.50D-02 DXNew= 4.0363D+00 4.4994D-02 Trust test= 1.38D+00 RLast= 1.50D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00596 0.01255 0.01525 0.01753 0.01904 Eigenvalues --- 0.02144 0.02162 0.02311 0.02377 0.02452 Eigenvalues --- 0.02651 0.02677 0.03195 0.03525 0.04152 Eigenvalues --- 0.04333 0.05384 0.06005 0.06898 0.07164 Eigenvalues --- 0.07656 0.09508 0.10710 0.11565 0.12695 Eigenvalues --- 0.13800 0.14916 0.15021 0.15706 0.15739 Eigenvalues --- 0.16556 0.17562 0.18209 0.18965 0.20450 Eigenvalues --- 0.21018 0.21688 0.22541 0.28780 0.29518 Eigenvalues --- 0.30026 0.31021 0.31499 0.31686 0.32855 Eigenvalues --- 0.33605 0.33672 0.33765 0.33831 0.34031 Eigenvalues --- 0.34100 0.34983 0.39425 0.43267 0.44171 Eigenvalues --- 0.49441 0.53326 0.60498 0.69657 0.97553 Eigenvalues --- 1.127641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.98895109D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80627 -0.73115 -0.15928 0.07007 0.01409 Iteration 1 RMS(Cart)= 0.00228354 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81401 0.00077 -0.00005 0.00005 0.00000 2.81400 R2 2.61406 0.00030 -0.00025 0.00015 -0.00010 2.61396 R3 2.08307 0.00005 0.00001 0.00008 0.00009 2.08316 R4 4.15740 0.00690 0.00000 0.00000 0.00000 4.15740 R5 4.56195 0.00222 -0.00044 -0.00095 -0.00139 4.56056 R6 2.87548 0.00031 0.00034 0.00006 0.00040 2.87588 R7 2.12881 0.00000 0.00013 -0.00019 -0.00006 2.12875 R8 2.12364 0.00095 -0.00001 0.00014 0.00013 2.12377 R9 2.81353 0.00079 0.00012 -0.00006 0.00005 2.81358 R10 2.12894 0.00001 0.00009 -0.00010 -0.00001 2.12893 R11 2.12393 0.00088 -0.00009 -0.00010 -0.00018 2.12375 R12 2.61412 0.00024 -0.00031 0.00016 -0.00015 2.61397 R13 2.08292 0.00006 0.00007 0.00007 0.00013 2.08305 R14 4.15740 0.00686 0.00000 0.00000 0.00000 4.15740 R15 4.54676 0.00229 0.00071 0.00102 0.00173 4.54850 R16 2.65971 0.00030 0.00029 -0.00009 0.00019 2.65991 R17 2.07794 0.00000 0.00010 -0.00005 0.00005 2.07799 R18 2.07803 0.00000 0.00006 -0.00004 0.00002 2.07805 R19 4.54747 0.00039 -0.00026 0.00138 0.00112 4.54859 R20 4.53240 0.00033 -0.00056 0.00139 0.00083 4.53322 R21 2.81443 -0.00079 0.00002 0.00025 0.00026 2.81470 R22 2.30560 0.00012 0.00020 -0.00011 0.00009 2.30569 R23 2.66433 0.00009 -0.00005 -0.00005 -0.00011 2.66423 R24 2.64244 -0.00041 -0.00018 0.00018 0.00000 2.64244 R25 2.06365 -0.00091 0.00012 0.00002 0.00014 2.06379 R26 2.81479 -0.00079 0.00014 0.00019 0.00033 2.81512 R27 2.06376 -0.00094 -0.00001 0.00004 0.00003 2.06379 R28 2.30571 0.00009 0.00005 -0.00001 0.00004 2.30575 R29 2.66447 0.00001 -0.00014 0.00002 -0.00012 2.66435 A1 2.10099 -0.00018 0.00013 -0.00002 0.00011 2.10110 A2 2.01920 0.00011 -0.00033 0.00011 -0.00022 2.01897 A3 2.10839 0.00006 0.00029 -0.00020 0.00009 2.10848 A4 1.98503 0.00003 -0.00013 -0.00004 -0.00016 1.98486 A5 1.86905 -0.00034 0.00021 0.00008 0.00029 1.86934 A6 1.92716 0.00067 -0.00042 -0.00007 -0.00049 1.92667 A7 1.90422 0.00017 -0.00005 -0.00029 -0.00034 1.90388 A8 1.91973 -0.00042 -0.00020 0.00039 0.00019 1.91992 A9 1.85318 -0.00012 0.00066 -0.00010 0.00057 1.85375 A10 1.98429 0.00005 0.00000 -0.00006 -0.00006 1.98423 A11 1.90427 0.00013 -0.00027 -0.00016 -0.00042 1.90385 A12 1.92108 -0.00038 -0.00040 0.00034 -0.00006 1.92102 A13 1.86818 -0.00033 -0.00003 0.00040 0.00038 1.86855 A14 1.92757 0.00060 -0.00010 -0.00043 -0.00053 1.92704 A15 1.85293 -0.00010 0.00086 -0.00010 0.00077 1.85370 A16 2.09903 -0.00018 0.00034 0.00008 0.00042 2.09944 A17 2.01965 0.00014 -0.00021 0.00002 -0.00020 2.01946 A18 2.10892 0.00004 0.00020 -0.00028 -0.00008 2.10884 A19 2.06464 0.00013 -0.00001 0.00000 -0.00001 2.06463 A20 2.11366 -0.00010 0.00017 -0.00001 0.00016 2.11382 A21 2.09073 -0.00003 -0.00024 0.00010 -0.00014 2.09059 A22 2.06497 0.00013 0.00002 -0.00012 -0.00010 2.06487 A23 2.11316 -0.00009 0.00022 0.00006 0.00028 2.11344 A24 2.09078 -0.00004 -0.00030 0.00011 -0.00019 2.09059 A25 1.86373 0.00178 0.00159 0.00047 0.00206 1.86579 A26 1.87723 0.00170 0.00060 -0.00042 0.00018 1.87741 A27 1.62227 -0.00098 -0.00059 -0.00045 -0.00104 1.62124 A28 1.57188 0.00017 -0.00207 -0.00221 -0.00428 1.56760 A29 1.51475 0.00048 0.00341 0.00291 0.00632 1.52107 A30 2.35432 0.00023 -0.00033 0.00002 -0.00032 2.35400 A31 1.90026 -0.00020 0.00004 0.00025 0.00029 1.90055 A32 2.02856 -0.00003 0.00030 -0.00027 0.00004 2.02859 A33 1.87147 0.00016 -0.00003 -0.00021 -0.00024 1.87123 A34 2.10635 0.00020 -0.00077 0.00020 -0.00056 2.10578 A35 2.21670 0.00003 0.00037 -0.00037 0.00000 2.21670 A36 1.87021 0.00021 0.00004 0.00000 0.00003 1.87024 A37 2.21687 0.00001 0.00057 -0.00030 0.00027 2.21715 A38 2.10608 0.00019 -0.00109 0.00043 -0.00065 2.10543 A39 1.62484 -0.00103 -0.00133 -0.00039 -0.00172 1.62312 A40 1.54016 0.00033 0.00099 0.00142 0.00240 1.54257 A41 1.55205 0.00035 -0.00022 -0.00097 -0.00119 1.55086 A42 2.35420 0.00024 -0.00014 0.00001 -0.00012 2.35408 A43 1.90086 -0.00021 -0.00004 0.00013 0.00009 1.90095 A44 2.02809 -0.00003 0.00018 -0.00015 0.00004 2.02813 A45 1.88186 0.00003 0.00003 -0.00016 -0.00013 1.88174 D1 -0.53204 0.00003 -0.00064 -0.00061 -0.00125 -0.53329 D2 1.57300 0.00002 -0.00063 -0.00094 -0.00157 1.57143 D3 -2.69988 0.00004 0.00006 -0.00104 -0.00099 -2.70086 D4 2.95572 0.00002 -0.00097 -0.00022 -0.00119 2.95453 D5 -1.22242 0.00002 -0.00096 -0.00055 -0.00151 -1.22393 D6 0.78789 0.00003 -0.00028 -0.00066 -0.00093 0.78696 D7 0.56485 0.00000 -0.00009 0.00019 0.00010 0.56494 D8 -2.75790 0.00001 -0.00049 0.00051 0.00003 -2.75787 D9 -2.94070 0.00001 0.00013 -0.00016 -0.00002 -2.94072 D10 0.01974 0.00002 -0.00026 0.00017 -0.00009 0.01965 D11 -0.01294 0.00001 0.00124 0.00059 0.00183 -0.01111 D12 2.07069 -0.00028 0.00102 0.00096 0.00197 2.07266 D13 -2.18583 -0.00053 0.00168 0.00094 0.00262 -2.18321 D14 -2.09810 0.00030 0.00108 0.00072 0.00180 -2.09630 D15 -0.01448 0.00001 0.00086 0.00108 0.00194 -0.01254 D16 2.01219 -0.00024 0.00152 0.00106 0.00259 2.01478 D17 2.15890 0.00058 0.00042 0.00078 0.00120 2.16011 D18 -2.04066 0.00030 0.00021 0.00114 0.00135 -2.03931 D19 -0.01399 0.00004 0.00087 0.00113 0.00200 -0.01199 D20 0.73462 0.00071 0.00105 0.00199 0.00304 0.73767 D21 -1.47026 0.00049 0.00167 0.00181 0.00348 -1.46679 D22 2.75489 0.00058 0.00145 0.00200 0.00346 2.75835 D23 0.55119 -0.00004 -0.00124 -0.00027 -0.00152 0.54968 D24 -2.93940 -0.00003 -0.00023 -0.00089 -0.00112 -2.94052 D25 -1.55286 -0.00002 -0.00089 -0.00032 -0.00121 -1.55407 D26 1.23973 -0.00001 0.00012 -0.00093 -0.00081 1.23892 D27 2.72058 -0.00003 -0.00185 -0.00020 -0.00205 2.71853 D28 -0.77002 -0.00002 -0.00084 -0.00082 -0.00165 -0.77167 D29 1.43956 -0.00044 0.00120 0.00110 0.00230 1.44186 D30 -0.76566 -0.00067 0.00156 0.00124 0.00280 -0.76286 D31 -2.78496 -0.00053 0.00116 0.00104 0.00220 -2.78277 D32 -0.56675 0.00001 0.00051 -0.00016 0.00035 -0.56640 D33 2.75522 0.00000 0.00105 -0.00075 0.00031 2.75553 D34 2.94182 -0.00001 -0.00047 0.00042 -0.00005 2.94177 D35 -0.01940 -0.00003 0.00007 -0.00016 -0.00010 -0.01949 D36 -0.00341 0.00000 0.00018 0.00018 0.00036 -0.00305 D37 -2.96624 0.00000 0.00052 -0.00014 0.00038 -2.96587 D38 2.96025 0.00000 -0.00031 0.00075 0.00044 2.96068 D39 -0.00258 0.00001 0.00003 0.00043 0.00045 -0.00213 D40 0.08809 -0.00043 -0.00196 -0.00158 -0.00354 0.08455 D41 2.44188 -0.00019 -0.00206 -0.00151 -0.00357 2.43831 D42 -1.81226 -0.00024 -0.00191 -0.00166 -0.00357 -1.81583 D43 -0.04620 0.00040 -0.00155 -0.00276 -0.00431 -0.05051 D44 -2.40192 0.00021 -0.00103 -0.00260 -0.00364 -2.40556 D45 1.85200 0.00026 -0.00137 -0.00239 -0.00376 1.84824 D46 1.54127 0.00028 0.00152 0.00236 0.00388 1.54515 D47 -2.01114 0.00114 0.00072 0.00143 0.00215 -2.00899 D48 -3.11823 -0.00043 -0.00204 -0.00121 -0.00325 -3.12148 D49 -0.38746 0.00043 -0.00284 -0.00214 -0.00498 -0.39243 D50 0.01215 0.00011 -0.00189 -0.00057 -0.00246 0.00969 D51 2.74292 0.00097 -0.00269 -0.00150 -0.00419 2.73873 D52 -1.62042 0.00067 0.00159 0.00038 0.00197 -1.61845 D53 -0.01434 -0.00020 0.00213 0.00089 0.00301 -0.01132 D54 3.11840 0.00024 0.00224 0.00139 0.00363 3.12203 D55 -0.00506 0.00001 0.00088 0.00004 0.00092 -0.00414 D56 2.68863 0.00103 -0.00056 0.00048 -0.00008 2.68855 D57 -2.70206 -0.00097 0.00210 0.00087 0.00297 -2.69909 D58 -0.00838 0.00005 0.00066 0.00131 0.00197 -0.00641 D59 -1.57308 -0.00014 0.00109 0.00165 0.00275 -1.57034 D60 3.12872 0.00040 0.00103 0.00004 0.00107 3.12979 D61 -0.00360 -0.00013 0.00040 0.00051 0.00091 -0.00270 D62 1.98224 -0.00103 0.00194 0.00146 0.00340 1.98564 D63 0.40085 -0.00048 0.00188 -0.00015 0.00172 0.40258 D64 -2.73147 -0.00102 0.00125 0.00031 0.00156 -2.72991 D65 1.63271 -0.00076 -0.00306 -0.00161 -0.00467 1.62804 D66 0.01121 0.00020 -0.00158 -0.00086 -0.00245 0.00876 D67 -3.12306 -0.00022 -0.00208 -0.00050 -0.00258 -3.12564 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.007842 0.001800 NO RMS Displacement 0.002283 0.001200 NO Predicted change in Energy=-2.045456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777513 0.439600 0.728577 2 6 0 2.037621 -0.160214 0.209165 3 6 0 2.053214 -1.681479 0.248351 4 6 0 0.811230 -2.278079 0.812551 5 6 0 -0.405946 -1.642204 0.646632 6 6 0 -0.423083 -0.235478 0.601267 7 1 0 0.797852 1.530184 0.887983 8 1 0 2.152157 0.181928 -0.857976 9 1 0 2.162037 -2.075858 -0.801321 10 1 0 0.859251 -3.355416 1.040820 11 1 0 -1.351994 -2.197872 0.720142 12 1 0 -1.382577 0.300528 0.637540 13 1 0 2.954093 -2.043407 0.814428 14 1 0 2.924234 0.247813 0.766362 15 6 0 2.343913 0.326360 3.092663 16 6 0 0.956095 -0.151838 2.840047 17 6 0 0.986030 -1.549241 2.880943 18 6 0 2.394423 -1.950829 3.153637 19 1 0 0.099016 0.493568 3.043951 20 1 0 0.158833 -2.217897 3.128630 21 8 0 2.873845 1.421599 3.183854 22 8 0 2.973542 -3.014921 3.298871 23 8 0 3.186627 -0.790175 3.268323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489106 0.000000 3 C 2.521310 1.521850 0.000000 4 C 2.719185 2.520608 1.488884 0.000000 5 C 2.396080 2.891140 2.491513 1.383251 0.000000 6 C 1.383246 2.492885 2.889207 2.395911 1.407561 7 H 1.102360 2.203466 3.507112 3.809033 3.401680 8 H 2.114992 1.126485 2.169339 3.261959 3.483560 9 H 3.253463 2.169390 1.126583 2.114274 2.979792 10 H 3.808717 3.505642 2.203547 1.102301 2.165918 11 H 3.389857 3.987811 3.476304 2.166682 1.099626 12 H 2.166476 3.477577 3.985534 3.390079 2.174420 13 H 3.303058 2.180064 1.123840 2.155675 3.388064 14 H 2.155602 1.123849 2.179261 3.293486 3.831005 15 C 2.838193 2.940260 3.493713 3.785648 4.173732 16 C 2.199999 2.844522 3.203179 2.941534 2.981176 17 C 2.937967 3.189615 2.843749 2.200001 2.634081 18 C 3.769544 3.464610 2.937628 2.845044 3.771258 19 H 2.413344 3.495945 4.045380 3.628832 3.250176 20 H 3.633911 4.035738 3.488901 2.406962 2.609733 21 O 3.374510 3.471336 4.349679 4.854387 5.155716 22 O 4.833495 4.309476 3.454090 3.376435 4.509951 23 O 3.710322 3.327989 3.346532 3.726551 4.528332 6 7 8 9 10 6 C 0.000000 7 H 2.165745 0.000000 8 H 2.989228 2.588495 0.000000 9 H 3.469452 4.209309 2.258518 0.000000 10 H 3.401706 4.888375 4.217800 2.593840 0.000000 11 H 2.174395 4.306786 4.520285 3.831208 2.516416 12 H 1.099658 2.515760 3.839919 4.503535 4.307477 13 H 3.836582 4.174366 2.896920 1.799736 2.482133 14 H 3.386054 2.486115 1.799699 2.904827 4.162060 15 C 3.765500 2.949595 3.957926 4.578957 4.468753 16 C 2.630829 2.581626 3.900940 4.291353 3.675528 17 C 2.984711 3.672896 4.282092 3.901204 2.581548 18 C 4.170775 4.449682 4.549767 3.963752 2.965402 19 H 2.602076 2.492216 4.420129 5.064003 4.405130 20 H 3.264379 4.413270 5.062166 4.413334 2.478605 21 O 4.503932 3.097186 4.288823 5.349813 5.609907 22 O 5.151643 5.586053 5.307908 4.283918 3.112065 23 O 4.522266 4.093449 4.363651 4.389165 4.118120 11 12 13 14 15 11 H 0.000000 12 H 2.499952 0.000000 13 H 4.309888 4.932750 0.000000 14 H 4.926422 4.309060 2.291918 0.000000 15 C 5.065603 4.462626 3.343422 2.398879 0.000000 16 C 3.742662 3.244234 3.416601 2.886774 1.489473 17 C 3.249021 3.750308 2.896197 3.384892 2.325200 18 C 4.474211 5.066071 2.407011 3.288436 2.278565 19 H 3.840490 2.832524 4.422497 3.637261 2.251643 20 H 2.843204 3.863151 3.633106 4.394028 3.353970 21 O 6.085077 5.085042 4.198439 2.687858 1.220120 22 O 5.101732 6.086925 2.667710 4.130553 3.406335 23 O 5.392023 5.384076 2.765188 2.721411 1.409849 16 17 18 19 20 16 C 0.000000 17 C 1.398322 0.000000 18 C 2.324541 1.489699 0.000000 19 H 1.092113 2.233033 3.354996 0.000000 20 H 2.233272 1.092110 2.251625 2.713446 0.000000 21 O 2.504332 3.532916 3.406468 2.929248 4.540955 22 O 3.532401 2.504612 1.220150 4.542838 2.930327 23 O 2.359273 2.359846 1.409914 3.351370 3.350440 21 22 23 21 O 0.000000 22 O 4.439131 0.000000 23 O 2.235377 2.235137 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 -1.368169 -1.366762 0.159823 2 6 0 -0.947724 -0.746648 1.446726 3 6 0 -0.973706 0.774894 1.430536 4 6 0 -1.400254 1.352024 0.126023 5 6 0 -2.303234 0.675583 -0.674251 6 6 0 -2.287838 -0.731766 -0.655261 7 1 0 -1.188442 -2.450713 0.070689 8 1 0 -1.655162 -1.118670 2.240514 9 1 0 -1.703634 1.139087 2.207555 10 1 0 -1.244199 2.436958 0.009270 11 1 0 -2.898941 1.205114 -1.431818 12 1 0 -2.873212 -1.294461 -1.396853 13 1 0 0.030820 1.180897 1.729044 14 1 0 0.073921 -1.110583 1.741394 15 6 0 1.432619 -1.132985 -0.235486 16 6 0 0.303705 -0.704156 -1.107374 17 6 0 0.293846 0.694116 -1.113810 18 6 0 1.413457 1.145493 -0.240921 19 1 0 -0.083741 -1.367851 -1.883329 20 1 0 -0.097741 1.345519 -1.898053 21 8 0 1.899115 -2.208688 0.102060 22 8 0 1.859813 2.230263 0.094942 23 8 0 2.074088 0.012919 0.277443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2169194 0.8827953 0.6768505 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6631274453 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509815153532E-01 A.U. after 11 cycles Convg = 0.7588D-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 -0.000503802 0.002650033 -0.009172665 2 6 -0.000117652 -0.000096814 -0.000117910 3 6 -0.000073861 0.000108953 -0.000156349 4 6 -0.000523742 -0.003242385 -0.009019684 5 6 -0.000213215 0.000156172 -0.000021646 6 6 -0.000218045 -0.000167912 -0.000012162 7 1 -0.000049130 0.000017900 0.000007399 8 1 0.000032779 -0.000000923 0.000014929 9 1 0.000069976 0.000002707 0.000023356 10 1 -0.000057918 -0.000025296 0.000007733 11 1 0.000037088 -0.000036582 -0.000010203 12 1 0.000036608 0.000032162 -0.000008575 13 1 -0.000005903 0.000010156 0.000046689 14 1 0.000042830 0.000103158 -0.000038532 15 6 -0.000111338 -0.000056423 -0.000039167 16 6 0.000802366 -0.002332087 0.009279171 17 6 0.000942131 0.002911048 0.009173505 18 6 -0.000110683 -0.000034836 -0.000011391 19 1 -0.000022284 -0.000080759 -0.000006746 20 1 -0.000065142 0.000101627 -0.000015383 21 8 0.000044820 0.000017960 0.000014881 22 8 0.000013122 -0.000010935 0.000100660 23 8 0.000050996 -0.000026924 -0.000037912 ------------------------------------------------------------------- Cartesian Forces: Max 0.009279171 RMS 0.002314376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006863573 RMS 0.000970453 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -2.97D-06 DEPred=-2.05D-06 R= 1.45D+00 SS= 1.41D+00 RLast= 2.14D-02 DXNew= 4.0363D+00 6.4164D-02 Trust test= 1.45D+00 RLast= 2.14D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00401 0.01278 0.01519 0.01751 0.01925 Eigenvalues --- 0.02154 0.02184 0.02290 0.02382 0.02422 Eigenvalues --- 0.02660 0.02747 0.03258 0.03521 0.04152 Eigenvalues --- 0.04388 0.05349 0.06066 0.06341 0.07304 Eigenvalues --- 0.07489 0.09493 0.10427 0.11498 0.12692 Eigenvalues --- 0.13878 0.14888 0.14980 0.15430 0.15710 Eigenvalues --- 0.16079 0.17725 0.18290 0.18974 0.20467 Eigenvalues --- 0.20999 0.21522 0.22618 0.28795 0.29572 Eigenvalues --- 0.29982 0.30991 0.31377 0.31814 0.32863 Eigenvalues --- 0.33546 0.33657 0.33678 0.33838 0.33951 Eigenvalues --- 0.34069 0.35363 0.39544 0.43125 0.44753 Eigenvalues --- 0.50572 0.53258 0.61260 0.67889 0.97830 Eigenvalues --- 1.127771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.82474900D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.03399 -1.17503 -0.08136 0.21375 0.00865 Iteration 1 RMS(Cart)= 0.00270746 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81400 0.00073 -0.00016 -0.00002 -0.00018 2.81382 R2 2.61396 0.00033 0.00010 0.00026 0.00037 2.61432 R3 2.08316 0.00002 0.00011 -0.00004 0.00007 2.08323 R4 4.15740 0.00686 0.00000 0.00000 0.00000 4.15740 R5 4.56056 0.00221 -0.00058 -0.00030 -0.00088 4.55968 R6 2.87588 0.00023 0.00030 -0.00019 0.00011 2.87599 R7 2.12875 -0.00001 -0.00006 0.00000 -0.00007 2.12868 R8 2.12377 0.00089 0.00021 -0.00012 0.00008 2.12385 R9 2.81358 0.00077 -0.00008 0.00013 0.00005 2.81363 R10 2.12893 -0.00002 0.00004 -0.00014 -0.00011 2.12883 R11 2.12375 0.00088 -0.00012 0.00012 0.00000 2.12375 R12 2.61397 0.00030 0.00006 0.00025 0.00031 2.61428 R13 2.08305 0.00002 0.00020 -0.00007 0.00012 2.08317 R14 4.15740 0.00684 0.00000 0.00000 0.00000 4.15740 R15 4.54850 0.00227 0.00220 0.00055 0.00275 4.55125 R16 2.65991 0.00020 -0.00007 -0.00021 -0.00028 2.65963 R17 2.07799 -0.00001 0.00001 -0.00003 -0.00003 2.07796 R18 2.07805 -0.00002 -0.00003 -0.00002 -0.00006 2.07799 R19 4.54859 0.00036 0.00128 0.00104 0.00232 4.55091 R20 4.53322 0.00034 0.00107 0.00131 0.00237 4.53560 R21 2.81470 -0.00085 0.00007 -0.00021 -0.00014 2.81456 R22 2.30569 0.00004 0.00010 0.00002 0.00011 2.30581 R23 2.66423 0.00007 0.00003 -0.00003 0.00000 2.66422 R24 2.64244 -0.00041 0.00037 0.00002 0.00039 2.64283 R25 2.06379 -0.00095 0.00009 -0.00007 0.00002 2.06381 R26 2.81512 -0.00089 0.00008 -0.00042 -0.00034 2.81478 R27 2.06379 -0.00094 -0.00005 0.00000 -0.00005 2.06374 R28 2.30575 0.00003 0.00007 -0.00005 0.00003 2.30578 R29 2.66435 0.00003 -0.00004 -0.00002 -0.00006 2.66429 A1 2.10110 -0.00020 0.00004 -0.00010 -0.00006 2.10104 A2 2.01897 0.00014 0.00004 0.00020 0.00023 2.01921 A3 2.10848 0.00006 -0.00028 -0.00005 -0.00033 2.10815 A4 1.98486 0.00004 -0.00019 -0.00001 -0.00021 1.98466 A5 1.86934 -0.00035 0.00056 -0.00001 0.00055 1.86990 A6 1.92667 0.00066 -0.00056 -0.00021 -0.00077 1.92590 A7 1.90388 0.00018 -0.00032 0.00024 -0.00008 1.90380 A8 1.91992 -0.00041 0.00024 0.00011 0.00035 1.92027 A9 1.85375 -0.00014 0.00031 -0.00012 0.00019 1.85394 A10 1.98423 0.00008 -0.00020 0.00015 -0.00006 1.98418 A11 1.90385 0.00015 -0.00051 0.00017 -0.00034 1.90351 A12 1.92102 -0.00038 0.00032 -0.00014 0.00019 1.92120 A13 1.86855 -0.00035 0.00080 -0.00015 0.00065 1.86920 A14 1.92704 0.00060 -0.00066 0.00007 -0.00059 1.92645 A15 1.85370 -0.00012 0.00029 -0.00011 0.00018 1.85388 A16 2.09944 -0.00021 0.00034 -0.00005 0.00029 2.09974 A17 2.01946 0.00016 0.00014 0.00013 0.00027 2.01973 A18 2.10884 0.00005 -0.00046 -0.00004 -0.00049 2.10835 A19 2.06463 0.00013 -0.00014 -0.00002 -0.00015 2.06448 A20 2.11382 -0.00012 -0.00005 -0.00018 -0.00023 2.11359 A21 2.09059 -0.00001 0.00020 0.00015 0.00036 2.09095 A22 2.06487 0.00014 -0.00023 0.00009 -0.00015 2.06472 A23 2.11344 -0.00012 0.00006 -0.00016 -0.00010 2.11335 A24 2.09059 -0.00003 0.00015 0.00014 0.00030 2.09089 A25 1.86579 0.00172 0.00158 0.00021 0.00178 1.86758 A26 1.87741 0.00168 -0.00011 -0.00039 -0.00051 1.87690 A27 1.62124 -0.00097 -0.00055 -0.00002 -0.00058 1.62066 A28 1.56760 0.00021 -0.00312 -0.00110 -0.00422 1.56338 A29 1.52107 0.00043 0.00470 0.00158 0.00628 1.52735 A30 2.35400 0.00026 -0.00017 0.00015 -0.00002 2.35398 A31 1.90055 -0.00024 0.00024 -0.00013 0.00010 1.90066 A32 2.02859 -0.00002 -0.00007 -0.00002 -0.00009 2.02850 A33 1.87123 0.00018 -0.00026 0.00002 -0.00023 1.87100 A34 2.10578 0.00021 0.00007 0.00020 0.00026 2.10605 A35 2.21670 0.00001 -0.00057 -0.00019 -0.00076 2.21594 A36 1.87024 0.00022 0.00006 0.00009 0.00014 1.87039 A37 2.21715 -0.00003 -0.00044 -0.00046 -0.00090 2.21624 A38 2.10543 0.00022 0.00025 0.00010 0.00035 2.10578 A39 1.62312 -0.00098 -0.00112 -0.00042 -0.00154 1.62158 A40 1.54257 0.00031 0.00208 0.00139 0.00347 1.54604 A41 1.55086 0.00033 -0.00143 -0.00161 -0.00304 1.54782 A42 2.35408 0.00025 0.00002 0.00003 0.00005 2.35413 A43 1.90095 -0.00023 0.00006 -0.00008 -0.00003 1.90092 A44 2.02813 -0.00001 -0.00007 0.00005 -0.00003 2.02810 A45 1.88174 0.00006 -0.00008 0.00011 0.00003 1.88177 D1 -0.53329 0.00003 -0.00163 -0.00068 -0.00231 -0.53560 D2 1.57143 0.00004 -0.00176 -0.00040 -0.00215 1.56927 D3 -2.70086 0.00002 -0.00137 -0.00066 -0.00202 -2.70288 D4 2.95453 0.00003 -0.00093 -0.00083 -0.00176 2.95278 D5 -1.22393 0.00003 -0.00105 -0.00054 -0.00160 -1.22553 D6 0.78696 0.00001 -0.00066 -0.00080 -0.00146 0.78550 D7 0.56494 -0.00001 0.00070 -0.00028 0.00041 0.56536 D8 -2.75787 0.00001 0.00061 0.00015 0.00077 -2.75710 D9 -2.94072 0.00001 0.00003 -0.00008 -0.00006 -2.94078 D10 0.01965 0.00003 -0.00006 0.00036 0.00030 0.01995 D11 -0.01111 0.00001 0.00156 0.00114 0.00270 -0.00841 D12 2.07266 -0.00028 0.00209 0.00116 0.00325 2.07592 D13 -2.18321 -0.00055 0.00233 0.00105 0.00338 -2.17983 D14 -2.09630 0.00030 0.00119 0.00100 0.00219 -2.09412 D15 -0.01254 0.00001 0.00172 0.00101 0.00274 -0.00980 D16 2.01478 -0.00026 0.00196 0.00090 0.00287 2.01765 D17 2.16011 0.00060 0.00087 0.00094 0.00181 2.16191 D18 -2.03931 0.00031 0.00140 0.00096 0.00236 -2.03695 D19 -0.01199 0.00004 0.00164 0.00085 0.00249 -0.00951 D20 0.73767 0.00069 0.00247 0.00109 0.00355 0.74122 D21 -1.46679 0.00045 0.00295 0.00117 0.00412 -1.46266 D22 2.75835 0.00054 0.00302 0.00090 0.00392 2.76227 D23 0.54968 -0.00004 -0.00076 -0.00080 -0.00156 0.54812 D24 -2.94052 -0.00004 -0.00078 -0.00067 -0.00145 -2.94197 D25 -1.55407 -0.00004 -0.00055 -0.00100 -0.00155 -1.55562 D26 1.23892 -0.00003 -0.00057 -0.00087 -0.00144 1.23748 D27 2.71853 -0.00001 -0.00100 -0.00082 -0.00182 2.71671 D28 -0.77167 0.00000 -0.00102 -0.00069 -0.00171 -0.77338 D29 1.44186 -0.00042 0.00178 0.00136 0.00313 1.44499 D30 -0.76286 -0.00069 0.00229 0.00122 0.00350 -0.75936 D31 -2.78277 -0.00051 0.00151 0.00143 0.00293 -2.77983 D32 -0.56640 0.00001 -0.00021 -0.00015 -0.00036 -0.56676 D33 2.75553 0.00000 -0.00036 0.00015 -0.00020 2.75532 D34 2.94177 -0.00001 -0.00032 -0.00031 -0.00064 2.94113 D35 -0.01949 -0.00002 -0.00047 -0.00001 -0.00048 -0.01997 D36 -0.00305 0.00001 0.00022 0.00073 0.00095 -0.00210 D37 -2.96587 0.00000 0.00032 0.00033 0.00064 -2.96522 D38 2.96068 0.00001 0.00034 0.00039 0.00073 2.96142 D39 -0.00213 0.00000 0.00043 -0.00001 0.00043 -0.00171 D40 0.08455 -0.00045 -0.00243 -0.00189 -0.00432 0.08023 D41 2.43831 -0.00020 -0.00233 -0.00180 -0.00413 2.43418 D42 -1.81583 -0.00023 -0.00242 -0.00174 -0.00416 -1.81999 D43 -0.05051 0.00042 -0.00359 -0.00172 -0.00530 -0.05581 D44 -2.40556 0.00019 -0.00319 -0.00179 -0.00498 -2.41054 D45 1.84824 0.00023 -0.00316 -0.00179 -0.00495 1.84330 D46 1.54515 0.00023 0.00339 0.00092 0.00431 1.54947 D47 -2.00899 0.00111 0.00160 0.00093 0.00253 -2.00646 D48 -3.12148 -0.00042 -0.00158 -0.00065 -0.00223 -3.12371 D49 -0.39243 0.00046 -0.00338 -0.00064 -0.00402 -0.39645 D50 0.00969 0.00011 -0.00139 -0.00074 -0.00213 0.00756 D51 2.73873 0.00100 -0.00319 -0.00073 -0.00392 2.73481 D52 -1.61845 0.00066 0.00074 -0.00040 0.00034 -1.61811 D53 -0.01132 -0.00021 0.00175 0.00012 0.00186 -0.00946 D54 3.12203 0.00022 0.00190 0.00005 0.00194 3.12397 D55 -0.00414 0.00002 0.00048 0.00102 0.00150 -0.00264 D56 2.68855 0.00106 0.00027 0.00043 0.00070 2.68925 D57 -2.69909 -0.00100 0.00222 0.00089 0.00311 -2.69599 D58 -0.00641 0.00003 0.00201 0.00030 0.00231 -0.00410 D59 -1.57034 -0.00014 0.00247 0.00086 0.00334 -1.56700 D60 3.12979 0.00039 0.00065 -0.00069 -0.00004 3.12975 D61 -0.00270 -0.00015 0.00058 -0.00098 -0.00041 -0.00310 D62 1.98564 -0.00103 0.00288 0.00158 0.00446 1.99010 D63 0.40258 -0.00050 0.00106 0.00003 0.00108 0.40366 D64 -2.72991 -0.00103 0.00098 -0.00027 0.00072 -2.72919 D65 1.62804 -0.00071 -0.00312 -0.00047 -0.00360 1.62444 D66 0.00876 0.00022 -0.00145 0.00052 -0.00093 0.00783 D67 -3.12564 -0.00021 -0.00151 0.00028 -0.00122 -3.12686 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.009133 0.001800 NO RMS Displacement 0.002707 0.001200 NO Predicted change in Energy=-1.405667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776189 0.439973 0.728173 2 6 0 2.036283 -0.158318 0.207252 3 6 0 2.054245 -1.679563 0.248448 4 6 0 0.812654 -2.277322 0.812357 5 6 0 -0.405405 -1.642817 0.646289 6 6 0 -0.424049 -0.236241 0.601407 7 1 0 0.795282 1.530573 0.887891 8 1 0 2.148909 0.182478 -0.860484 9 1 0 2.165206 -2.074758 -0.800632 10 1 0 0.861382 -3.354639 1.040882 11 1 0 -1.350649 -2.199855 0.719546 12 1 0 -1.383913 0.299004 0.638187 13 1 0 2.954755 -2.039509 0.816369 14 1 0 2.922699 0.252190 0.763026 15 6 0 2.346338 0.324055 3.091821 16 6 0 0.957724 -0.151671 2.839334 17 6 0 0.985345 -1.549298 2.881212 18 6 0 2.392411 -1.953127 3.156438 19 1 0 0.101569 0.494680 3.044176 20 1 0 0.156281 -2.215634 3.128786 21 8 0 2.878678 1.418401 3.180476 22 8 0 2.969483 -3.018118 3.303343 23 8 0 3.186511 -0.793810 3.271142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489008 0.000000 3 C 2.521109 1.521908 0.000000 4 C 2.718843 2.520634 1.488911 0.000000 5 C 2.396014 2.891078 2.491887 1.383416 0.000000 6 C 1.383440 2.492923 2.889584 2.395818 1.407416 7 H 1.102399 2.203566 3.506971 3.808683 3.401533 8 H 2.115300 1.126449 2.169306 3.261072 3.482325 9 H 3.254302 2.169146 1.126526 2.114748 2.981307 10 H 3.808428 3.505966 2.203804 1.102366 2.165822 11 H 3.390016 3.987685 3.476484 2.166678 1.099611 12 H 2.166567 3.477440 3.985919 3.390088 2.174446 13 H 3.301781 2.180250 1.123839 2.155265 3.387767 14 H 2.154989 1.123892 2.179603 3.294412 3.831573 15 C 2.840006 2.941012 3.490640 3.783557 4.173883 16 C 2.200000 2.844501 3.201484 2.940761 2.981792 17 C 2.938796 3.192077 2.844462 2.200001 2.633972 18 C 3.773005 3.470715 2.940339 2.845251 3.771593 19 H 2.412877 3.495377 4.044300 3.629139 3.252042 20 H 3.633108 4.037613 3.490843 2.408417 2.608908 21 O 3.375140 3.469255 4.344404 4.851269 5.155420 22 O 4.837399 4.316839 3.458580 3.377234 4.510128 23 O 3.714641 3.333811 3.347127 3.725806 4.529075 6 7 8 9 10 6 C 0.000000 7 H 2.165750 0.000000 8 H 2.988739 2.589687 0.000000 9 H 3.471325 4.210250 2.258088 0.000000 10 H 3.401452 4.888054 4.217122 2.594075 0.000000 11 H 2.174472 4.306908 4.518729 3.832470 2.515922 12 H 1.099627 2.515553 3.839326 4.505685 4.307276 13 H 3.835922 4.172999 2.898008 1.799811 2.482374 14 H 3.386060 2.485107 1.799832 2.904050 4.163585 15 C 3.767112 2.952756 3.959765 4.575838 4.465896 16 C 2.631495 2.581562 3.901184 4.290178 3.674604 17 C 2.984630 3.673562 4.284066 3.901814 2.580976 18 C 4.172328 4.453458 4.555850 3.965452 2.963757 19 H 2.603390 2.490758 4.419891 5.063907 4.405423 20 H 3.262272 4.411802 5.063179 4.415421 2.480693 21 O 4.505268 3.099850 4.288289 5.344194 5.606179 22 O 5.153189 5.590362 5.315507 4.287120 3.110637 23 O 4.524877 4.098855 4.370365 4.388990 4.115595 11 12 13 14 15 11 H 0.000000 12 H 2.500405 0.000000 13 H 4.309477 4.931981 0.000000 14 H 4.927060 4.308675 2.292544 0.000000 15 C 5.066115 4.464943 3.336808 2.400134 0.000000 16 C 3.743949 3.245215 3.412397 2.887089 1.489400 17 C 3.248522 3.749769 2.895248 3.389014 2.325104 18 C 4.473233 5.066982 2.408239 3.297431 2.278564 19 H 3.843613 2.834383 4.418813 3.636099 2.251748 20 H 2.841746 3.859881 3.634522 4.397732 3.353764 21 O 6.085652 5.087825 4.189502 2.684409 1.220180 22 O 5.099912 6.087563 2.672627 4.141294 3.406343 23 O 5.391978 5.386601 2.762497 2.730268 1.409847 16 17 18 19 20 16 C 0.000000 17 C 1.398527 0.000000 18 C 2.324677 1.489518 0.000000 19 H 1.092122 2.232815 3.354447 0.000000 20 H 2.232944 1.092082 2.251656 2.712186 0.000000 21 O 2.504309 3.532917 3.406498 2.929876 4.540961 22 O 3.532562 2.504483 1.220164 4.542229 2.930624 23 O 2.359298 2.359648 1.409882 3.350908 3.350245 21 22 23 21 O 0.000000 22 O 4.439149 0.000000 23 O 2.235365 2.235103 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 -1.373904 -1.364169 0.154219 2 6 0 -0.953087 -0.751139 1.444278 3 6 0 -0.971186 0.770624 1.433464 4 6 0 -1.395402 1.354490 0.131159 5 6 0 -2.300948 0.684850 -0.672214 6 6 0 -2.290644 -0.722468 -0.659239 7 1 0 -1.198156 -2.448425 0.060492 8 1 0 -1.663774 -1.122224 2.235548 9 1 0 -1.698440 1.135482 2.212592 10 1 0 -1.235214 2.439306 0.018352 11 1 0 -2.894394 1.220100 -1.427512 12 1 0 -2.877396 -1.280132 -1.403492 13 1 0 0.035713 1.170549 1.732172 14 1 0 0.066191 -1.121782 1.738944 15 6 0 1.429811 -1.135200 -0.236152 16 6 0 0.302269 -0.702466 -1.107760 17 6 0 0.296019 0.696041 -1.112040 18 6 0 1.417632 1.143328 -0.239927 19 1 0 -0.085614 -1.363300 -1.885948 20 1 0 -0.094429 1.348855 -1.895640 21 8 0 1.892437 -2.212588 0.101563 22 8 0 1.867138 2.226486 0.096991 23 8 0 2.075696 0.008380 0.276416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2169280 0.8823035 0.6765736 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6246072171 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509842046249E-01 A.U. after 13 cycles Convg = 0.5259D-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 -0.000676352 0.002650031 -0.009086266 2 6 -0.000062597 -0.000133292 0.000004005 3 6 -0.000095097 0.000138868 -0.000072400 4 6 -0.000585609 -0.003271626 -0.008918120 5 6 -0.000117655 0.000121149 0.000003750 6 6 -0.000102510 -0.000108069 -0.000022435 7 1 -0.000030814 -0.000009580 0.000000624 8 1 0.000012674 0.000022958 0.000019516 9 1 0.000042945 -0.000043974 0.000025689 10 1 -0.000024248 0.000006773 -0.000025832 11 1 0.000022375 -0.000024775 -0.000010993 12 1 0.000021172 0.000029717 -0.000003544 13 1 0.000021275 0.000031854 0.000039816 14 1 0.000069311 0.000050501 -0.000072143 15 6 -0.000042482 0.000091862 0.000016088 16 6 0.000761864 -0.002416219 0.009191577 17 6 0.000797248 0.003026616 0.009045236 18 6 -0.000032862 -0.000100723 -0.000084403 19 1 -0.000002667 -0.000041464 -0.000041512 20 1 -0.000053565 0.000039773 -0.000033833 21 8 0.000002310 -0.000077403 0.000022129 22 8 -0.000003306 0.000007783 0.000104877 23 8 0.000078589 0.000009242 -0.000101826 ------------------------------------------------------------------- Cartesian Forces: Max 0.009191577 RMS 0.002294733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006753570 RMS 0.000955553 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -2.69D-06 DEPred=-1.41D-06 R= 1.91D+00 SS= 1.41D+00 RLast= 2.37D-02 DXNew= 4.0363D+00 7.1018D-02 Trust test= 1.91D+00 RLast= 2.37D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00292 0.01286 0.01528 0.01760 0.01918 Eigenvalues --- 0.02098 0.02177 0.02223 0.02371 0.02403 Eigenvalues --- 0.02660 0.02765 0.03249 0.03556 0.04158 Eigenvalues --- 0.04704 0.05378 0.05603 0.06080 0.07300 Eigenvalues --- 0.07583 0.09524 0.10586 0.11674 0.12692 Eigenvalues --- 0.13443 0.13921 0.14945 0.15110 0.15711 Eigenvalues --- 0.15892 0.17725 0.18231 0.18982 0.20491 Eigenvalues --- 0.21034 0.21697 0.23058 0.28757 0.29683 Eigenvalues --- 0.30047 0.30749 0.31055 0.31976 0.32872 Eigenvalues --- 0.33602 0.33677 0.33690 0.33857 0.33979 Eigenvalues --- 0.34195 0.35376 0.39607 0.43052 0.44397 Eigenvalues --- 0.50263 0.53258 0.61471 0.66465 0.98277 Eigenvalues --- 1.133671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.39454976D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79890 -0.82880 -0.31099 0.36511 -0.02421 Iteration 1 RMS(Cart)= 0.00245918 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81382 0.00075 -0.00006 -0.00004 -0.00010 2.81372 R2 2.61432 0.00023 0.00045 -0.00010 0.00035 2.61467 R3 2.08323 -0.00001 0.00008 -0.00009 -0.00001 2.08322 R4 4.15740 0.00675 0.00000 0.00000 0.00000 4.15740 R5 4.55968 0.00218 -0.00037 -0.00080 -0.00117 4.55851 R6 2.87599 0.00022 0.00000 -0.00004 -0.00004 2.87595 R7 2.12868 -0.00001 -0.00010 0.00010 0.00000 2.12868 R8 2.12385 0.00086 0.00013 -0.00002 0.00011 2.12396 R9 2.81363 0.00073 0.00006 -0.00009 -0.00003 2.81360 R10 2.12883 0.00000 -0.00012 0.00011 -0.00001 2.12882 R11 2.12375 0.00084 0.00008 -0.00006 0.00002 2.12376 R12 2.61428 0.00025 0.00040 -0.00001 0.00039 2.61467 R13 2.08317 -0.00001 0.00008 -0.00007 0.00001 2.08318 R14 4.15740 0.00675 0.00000 0.00000 0.00000 4.15740 R15 4.55125 0.00223 0.00195 0.00025 0.00219 4.55344 R16 2.65963 0.00024 -0.00024 0.00003 -0.00021 2.65942 R17 2.07796 -0.00001 -0.00005 0.00004 -0.00001 2.07796 R18 2.07799 0.00000 -0.00005 0.00002 -0.00003 2.07797 R19 4.55091 0.00030 0.00175 -0.00007 0.00169 4.55260 R20 4.53560 0.00033 0.00192 0.00037 0.00229 4.53788 R21 2.81456 -0.00079 -0.00014 0.00004 -0.00010 2.81446 R22 2.30581 -0.00007 0.00004 -0.00003 0.00001 2.30582 R23 2.66422 0.00005 0.00001 0.00005 0.00006 2.66429 R24 2.64283 -0.00044 0.00034 0.00008 0.00042 2.64325 R25 2.06381 -0.00093 -0.00003 0.00001 -0.00003 2.06379 R26 2.81478 -0.00077 -0.00033 0.00015 -0.00018 2.81460 R27 2.06374 -0.00090 -0.00005 0.00004 0.00000 2.06373 R28 2.30578 0.00000 0.00001 0.00000 0.00001 2.30579 R29 2.66429 0.00006 -0.00002 0.00004 0.00002 2.66431 A1 2.10104 -0.00023 -0.00008 -0.00022 -0.00030 2.10074 A2 2.01921 0.00014 0.00031 0.00006 0.00037 2.01957 A3 2.10815 0.00009 -0.00036 0.00003 -0.00033 2.10781 A4 1.98466 0.00005 -0.00011 0.00003 -0.00008 1.98458 A5 1.86990 -0.00038 0.00037 -0.00019 0.00019 1.87008 A6 1.92590 0.00068 -0.00044 0.00008 -0.00037 1.92553 A7 1.90380 0.00018 -0.00006 0.00014 0.00008 1.90389 A8 1.92027 -0.00041 0.00031 0.00001 0.00032 1.92059 A9 1.85394 -0.00014 -0.00007 -0.00008 -0.00015 1.85379 A10 1.98418 0.00010 -0.00002 0.00009 0.00006 1.98424 A11 1.90351 0.00017 -0.00018 0.00036 0.00017 1.90369 A12 1.92120 -0.00038 0.00026 -0.00022 0.00005 1.92125 A13 1.86920 -0.00039 0.00053 -0.00014 0.00039 1.86960 A14 1.92645 0.00061 -0.00044 0.00000 -0.00044 1.92601 A15 1.85388 -0.00013 -0.00015 -0.00010 -0.00024 1.85363 A16 2.09974 -0.00025 0.00012 -0.00011 0.00001 2.09974 A17 2.01973 0.00014 0.00030 -0.00003 0.00028 2.02001 A18 2.10835 0.00011 -0.00048 0.00010 -0.00038 2.10797 A19 2.06448 0.00016 -0.00011 0.00009 -0.00002 2.06445 A20 2.11359 -0.00011 -0.00027 -0.00010 -0.00037 2.11322 A21 2.09095 -0.00004 0.00040 0.00005 0.00045 2.09140 A22 2.06472 0.00016 -0.00010 0.00000 -0.00010 2.06462 A23 2.11335 -0.00012 -0.00018 -0.00013 -0.00031 2.11304 A24 2.09089 -0.00004 0.00035 0.00008 0.00043 2.09132 A25 1.86758 0.00167 0.00087 0.00021 0.00107 1.86864 A26 1.87690 0.00165 -0.00054 -0.00029 -0.00084 1.87607 A27 1.62066 -0.00095 -0.00030 0.00000 -0.00030 1.62035 A28 1.56338 0.00022 -0.00241 -0.00067 -0.00307 1.56031 A29 1.52735 0.00038 0.00348 0.00093 0.00441 1.53176 A30 2.35398 0.00026 0.00009 0.00005 0.00014 2.35412 A31 1.90066 -0.00022 0.00011 0.00000 0.00011 1.90076 A32 2.02850 -0.00003 -0.00020 -0.00005 -0.00025 2.02826 A33 1.87100 0.00020 -0.00019 -0.00002 -0.00021 1.87079 A34 2.10605 0.00017 0.00048 -0.00004 0.00044 2.10648 A35 2.21594 0.00005 -0.00078 0.00011 -0.00067 2.21527 A36 1.87039 0.00020 0.00009 0.00003 0.00013 1.87051 A37 2.21624 0.00002 -0.00097 0.00011 -0.00086 2.21538 A38 2.10578 0.00019 0.00066 0.00003 0.00069 2.10647 A39 1.62158 -0.00094 -0.00077 0.00008 -0.00069 1.62089 A40 1.54604 0.00027 0.00234 0.00144 0.00379 1.54983 A41 1.54782 0.00033 -0.00231 -0.00137 -0.00367 1.54415 A42 2.35413 0.00025 0.00010 0.00006 0.00016 2.35429 A43 1.90092 -0.00023 0.00003 -0.00008 -0.00005 1.90087 A44 2.02810 -0.00001 -0.00012 0.00001 -0.00011 2.02799 A45 1.88177 0.00006 -0.00004 0.00006 0.00003 1.88180 D1 -0.53560 0.00005 -0.00145 -0.00055 -0.00200 -0.53761 D2 1.56927 0.00004 -0.00133 -0.00048 -0.00182 1.56746 D3 -2.70288 0.00001 -0.00143 -0.00064 -0.00208 -2.70496 D4 2.95278 0.00004 -0.00098 -0.00016 -0.00114 2.95164 D5 -1.22553 0.00003 -0.00086 -0.00009 -0.00095 -1.22648 D6 0.78550 0.00000 -0.00096 -0.00025 -0.00121 0.78428 D7 0.56536 -0.00001 0.00025 0.00044 0.00069 0.56605 D8 -2.75710 0.00000 0.00074 0.00012 0.00087 -2.75624 D9 -2.94078 0.00000 -0.00010 0.00003 -0.00007 -2.94085 D10 0.01995 0.00002 0.00038 -0.00029 0.00010 0.02004 D11 -0.00841 -0.00001 0.00161 0.00046 0.00207 -0.00634 D12 2.07592 -0.00032 0.00214 0.00059 0.00273 2.07865 D13 -2.17983 -0.00059 0.00200 0.00056 0.00257 -2.17726 D14 -2.09412 0.00032 0.00125 0.00058 0.00182 -2.09229 D15 -0.00980 0.00001 0.00178 0.00071 0.00249 -0.00731 D16 2.01765 -0.00026 0.00164 0.00068 0.00232 2.01997 D17 2.16191 0.00062 0.00119 0.00059 0.00178 2.16369 D18 -2.03695 0.00031 0.00172 0.00072 0.00244 -2.03451 D19 -0.00951 0.00004 0.00158 0.00069 0.00227 -0.00724 D20 0.74122 0.00068 0.00234 0.00089 0.00323 0.74445 D21 -1.46266 0.00042 0.00257 0.00079 0.00336 -1.45930 D22 2.76227 0.00050 0.00252 0.00066 0.00318 2.76545 D23 0.54812 -0.00005 -0.00080 -0.00035 -0.00115 0.54697 D24 -2.94197 -0.00004 -0.00104 -0.00045 -0.00150 -2.94346 D25 -1.55562 -0.00006 -0.00092 -0.00076 -0.00168 -1.55730 D26 1.23748 -0.00005 -0.00117 -0.00086 -0.00203 1.23545 D27 2.71671 0.00000 -0.00081 -0.00057 -0.00138 2.71532 D28 -0.77338 0.00000 -0.00106 -0.00067 -0.00173 -0.77511 D29 1.44499 -0.00041 0.00193 0.00107 0.00299 1.44799 D30 -0.75936 -0.00070 0.00209 0.00111 0.00319 -0.75616 D31 -2.77983 -0.00048 0.00176 0.00132 0.00309 -2.77675 D32 -0.56676 0.00002 -0.00040 0.00023 -0.00017 -0.56692 D33 2.75532 0.00000 -0.00053 -0.00006 -0.00059 2.75474 D34 2.94113 0.00001 -0.00030 0.00036 0.00006 2.94119 D35 -0.01997 -0.00001 -0.00043 0.00008 -0.00036 -0.02033 D36 -0.00210 0.00000 0.00068 -0.00027 0.00041 -0.00169 D37 -2.96522 -0.00001 0.00025 0.00007 0.00032 -2.96490 D38 2.96142 0.00002 0.00074 0.00000 0.00074 2.96215 D39 -0.00171 0.00001 0.00031 0.00034 0.00065 -0.00106 D40 0.08023 -0.00047 -0.00259 -0.00162 -0.00421 0.07602 D41 2.43418 -0.00022 -0.00239 -0.00149 -0.00388 2.43030 D42 -1.81999 -0.00026 -0.00251 -0.00148 -0.00399 -1.82399 D43 -0.05581 0.00041 -0.00348 -0.00132 -0.00480 -0.06061 D44 -2.41054 0.00018 -0.00341 -0.00133 -0.00474 -2.41528 D45 1.84330 0.00023 -0.00323 -0.00129 -0.00452 1.83878 D46 1.54947 0.00019 0.00278 0.00096 0.00374 1.55320 D47 -2.00646 0.00109 0.00149 0.00110 0.00259 -2.00388 D48 -3.12371 -0.00042 -0.00091 0.00001 -0.00090 -3.12461 D49 -0.39645 0.00048 -0.00220 0.00015 -0.00205 -0.39850 D50 0.00756 0.00012 -0.00080 -0.00002 -0.00083 0.00673 D51 2.73481 0.00102 -0.00210 0.00012 -0.00198 2.73284 D52 -1.61811 0.00066 -0.00043 -0.00048 -0.00091 -1.61902 D53 -0.00946 -0.00021 0.00044 -0.00017 0.00027 -0.00919 D54 3.12397 0.00022 0.00052 -0.00019 0.00033 3.12431 D55 -0.00264 0.00001 0.00082 0.00019 0.00101 -0.00163 D56 2.68925 0.00103 0.00056 0.00059 0.00115 2.69040 D57 -2.69599 -0.00100 0.00181 0.00009 0.00190 -2.69409 D58 -0.00410 0.00002 0.00155 0.00048 0.00204 -0.00207 D59 -1.56700 -0.00016 0.00213 0.00112 0.00325 -1.56375 D60 3.12975 0.00038 -0.00042 -0.00099 -0.00142 3.12833 D61 -0.00310 -0.00015 -0.00058 -0.00030 -0.00088 -0.00398 D62 1.99010 -0.00104 0.00286 0.00073 0.00359 1.99369 D63 0.40366 -0.00051 0.00031 -0.00138 -0.00108 0.40258 D64 -2.72919 -0.00103 0.00015 -0.00069 -0.00054 -2.72973 D65 1.62444 -0.00066 -0.00153 -0.00010 -0.00164 1.62280 D66 0.00783 0.00022 0.00007 0.00028 0.00035 0.00818 D67 -3.12686 -0.00019 -0.00005 0.00083 0.00078 -3.12608 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.008652 0.001800 NO RMS Displacement 0.002459 0.001200 NO Predicted change in Energy=-9.517107D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774931 0.440359 0.728010 2 6 0 2.035043 -0.156639 0.205806 3 6 0 2.055151 -1.677789 0.248618 4 6 0 0.814159 -2.276805 0.812469 5 6 0 -0.404740 -1.643508 0.646246 6 6 0 -0.424862 -0.237061 0.601478 7 1 0 0.792674 1.530973 0.887742 8 1 0 2.145825 0.183249 -0.862414 9 1 0 2.167940 -2.074104 -0.799840 10 1 0 0.863605 -3.354127 1.040858 11 1 0 -1.349170 -2.201982 0.719007 12 1 0 -1.385036 0.297587 0.638436 13 1 0 2.955582 -2.035896 0.817844 14 1 0 2.921516 0.256044 0.759994 15 6 0 2.348586 0.322018 3.091058 16 6 0 0.959122 -0.151250 2.838951 17 6 0 0.984443 -1.549116 2.881642 18 6 0 2.390457 -1.955226 3.158364 19 1 0 0.103847 0.496059 3.044372 20 1 0 0.153486 -2.213229 3.128832 21 8 0 2.883257 1.415344 3.178342 22 8 0 2.965479 -3.021008 3.307604 23 8 0 3.186633 -0.797218 3.272022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488954 0.000000 3 C 2.520978 1.521885 0.000000 4 C 2.718760 2.520655 1.488896 0.000000 5 C 2.395999 2.890901 2.492057 1.383623 0.000000 6 C 1.383623 2.492821 2.889754 2.395882 1.407303 7 H 1.102392 2.203758 3.506919 3.808583 3.401389 8 H 2.115396 1.126450 2.169349 3.260434 3.481160 9 H 3.255353 2.169252 1.126521 2.115030 2.982493 10 H 3.808393 3.506209 2.203981 1.102374 2.165787 11 H 3.390259 3.987443 3.476413 2.166640 1.099607 12 H 2.166534 3.477130 3.986096 3.390316 2.174601 13 H 3.300779 2.180273 1.123848 2.154938 3.387503 14 H 2.154721 1.123952 2.179864 3.295305 3.832129 15 C 2.841547 2.941446 3.487808 3.781576 4.173871 16 C 2.200000 2.844484 3.200223 2.940344 2.982433 17 C 2.939394 3.194190 2.845310 2.200001 2.633578 18 C 3.775629 3.475462 2.942113 2.844530 3.771079 19 H 2.412258 3.494709 4.043445 3.629698 3.253831 20 H 3.632034 4.039047 3.492658 2.409578 2.607571 21 O 3.376353 3.467935 4.340106 4.848761 5.155483 22 O 4.840854 4.323364 3.462706 3.377531 4.509846 23 O 3.717513 3.337392 3.346137 3.723870 4.528671 6 7 8 9 10 6 C 0.000000 7 H 2.165707 0.000000 8 H 2.987987 2.590448 0.000000 9 H 3.472901 4.211397 2.258328 0.000000 10 H 3.401368 4.888013 4.216581 2.593822 0.000000 11 H 2.174644 4.307078 4.517212 3.833186 2.515432 12 H 1.099613 2.515118 3.838308 4.507460 4.307359 13 H 3.835365 4.172003 2.898892 1.799649 2.482707 14 H 3.386226 2.484699 1.799779 2.903541 4.164999 15 C 3.768633 2.955848 3.961099 4.573086 4.463466 16 C 2.632311 2.581627 3.901314 4.289452 3.674327 17 C 2.984423 3.674148 4.285773 3.902510 2.580920 18 C 4.173222 4.456705 4.560655 3.966235 2.961762 19 H 2.604752 2.489294 4.419332 5.064008 4.406272 20 H 3.259946 4.410226 5.063848 4.417221 2.483053 21 O 4.507141 3.103346 4.288306 5.339837 5.603185 22 O 5.154405 5.594403 5.322419 4.289964 3.109177 23 O 4.526420 4.103207 4.374718 4.387280 4.112461 11 12 13 14 15 11 H 0.000000 12 H 2.501125 0.000000 13 H 4.309088 4.931359 0.000000 14 H 4.927711 4.308468 2.292923 0.000000 15 C 5.066617 4.467202 3.331022 2.401345 0.000000 16 C 3.745381 3.246352 3.409196 2.887722 1.489346 17 C 3.247919 3.749229 2.895100 3.392970 2.325056 18 C 4.471708 5.067500 2.409131 3.305135 2.278623 19 H 3.846818 2.836317 4.415950 3.635278 2.251960 20 H 2.839958 3.856594 3.636462 4.401215 3.353710 21 O 6.086610 5.091054 4.181895 2.682135 1.220185 22 O 5.097827 6.088063 2.677583 4.151062 3.406358 23 O 5.391174 5.388370 2.758749 2.736774 1.409880 16 17 18 19 20 16 C 0.000000 17 C 1.398747 0.000000 18 C 2.324881 1.489421 0.000000 19 H 1.092109 2.232638 3.354158 0.000000 20 H 2.232675 1.092080 2.251994 2.711059 0.000000 21 O 2.504336 3.532923 3.406463 2.930554 4.540996 22 O 3.532791 2.504478 1.220170 4.541804 2.931172 23 O 2.359371 2.359531 1.409892 3.350815 3.350458 21 22 23 21 O 0.000000 22 O 4.438996 0.000000 23 O 2.235228 2.235042 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 -1.378605 -1.362197 0.149225 2 6 0 -0.957456 -0.755252 1.441988 3 6 0 -0.968977 0.766578 1.436025 4 6 0 -1.391016 1.356501 0.135762 5 6 0 -2.298791 0.692674 -0.670270 6 6 0 -2.293033 -0.714595 -0.662468 7 1 0 -1.206523 -2.446676 0.051448 8 1 0 -1.670934 -1.125885 2.230956 9 1 0 -1.693862 1.132284 2.216954 10 1 0 -1.227616 2.441229 0.026705 11 1 0 -2.890528 1.233037 -1.423259 12 1 0 -2.881118 -1.268028 -1.408805 13 1 0 0.039866 1.161245 1.735202 14 1 0 0.059711 -1.131592 1.736955 15 6 0 1.427582 -1.136908 -0.236711 16 6 0 0.301215 -0.701244 -1.108289 17 6 0 0.297666 0.697496 -1.110862 18 6 0 1.420533 1.141703 -0.238953 19 1 0 -0.087111 -1.359782 -1.888182 20 1 0 -0.092333 1.351265 -1.893884 21 8 0 1.887802 -2.215419 0.100725 22 8 0 1.873110 2.223552 0.098079 23 8 0 2.076056 0.004913 0.276598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2169125 0.8819661 0.6763964 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5972201554 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509857484824E-01 A.U. after 12 cycles Convg = 0.6853D-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 -0.000809321 0.002576218 -0.009042498 2 6 -0.000004015 -0.000092340 0.000056162 3 6 -0.000045198 0.000101022 -0.000003901 4 6 -0.000739277 -0.003194815 -0.008868108 5 6 -0.000008085 0.000062780 -0.000012683 6 6 -0.000003762 -0.000061945 0.000017116 7 1 -0.000001193 -0.000015020 0.000002754 8 1 -0.000003588 0.000017832 0.000018568 9 1 0.000006754 -0.000030114 0.000028155 10 1 0.000004187 0.000015005 -0.000024301 11 1 0.000007061 0.000004787 0.000001598 12 1 0.000002791 0.000001982 -0.000001716 13 1 0.000044896 0.000050398 0.000054205 14 1 0.000062258 -0.000000895 -0.000078582 15 6 -0.000007198 0.000106907 0.000024779 16 6 0.000758183 -0.002557852 0.009110581 17 6 0.000729531 0.003152748 0.008897834 18 6 -0.000008897 -0.000091191 -0.000068227 19 1 0.000014797 -0.000000356 -0.000047510 20 1 -0.000007930 -0.000008845 -0.000027172 21 8 -0.000012033 -0.000056949 0.000022990 22 8 -0.000022513 0.000008263 0.000066050 23 8 0.000042552 0.000012381 -0.000126093 ------------------------------------------------------------------- Cartesian Forces: Max 0.009110581 RMS 0.002278849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006684727 RMS 0.000944749 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -1.54D-06 DEPred=-9.52D-07 R= 1.62D+00 SS= 1.41D+00 RLast= 2.02D-02 DXNew= 4.0363D+00 6.0498D-02 Trust test= 1.62D+00 RLast= 2.02D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00234 0.01264 0.01563 0.01593 0.01765 Eigenvalues --- 0.02040 0.02164 0.02217 0.02354 0.02418 Eigenvalues --- 0.02660 0.02750 0.02971 0.03578 0.04164 Eigenvalues --- 0.04459 0.05382 0.05979 0.06041 0.07223 Eigenvalues --- 0.07589 0.09524 0.10926 0.12013 0.12642 Eigenvalues --- 0.13433 0.13930 0.14941 0.15128 0.15711 Eigenvalues --- 0.15823 0.17643 0.18217 0.18997 0.20489 Eigenvalues --- 0.21046 0.21749 0.22932 0.28691 0.29633 Eigenvalues --- 0.30045 0.30928 0.31076 0.32193 0.32908 Eigenvalues --- 0.33620 0.33681 0.33715 0.33898 0.34035 Eigenvalues --- 0.34235 0.35439 0.39697 0.43330 0.44432 Eigenvalues --- 0.49850 0.53267 0.60356 0.68378 0.98156 Eigenvalues --- 1.137551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.13542895D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91591 -1.06633 -0.20758 0.55875 -0.20075 Iteration 1 RMS(Cart)= 0.00182145 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81372 0.00075 -0.00010 0.00010 0.00000 2.81371 R2 2.61467 0.00014 0.00020 0.00000 0.00020 2.61487 R3 2.08322 -0.00001 -0.00007 0.00003 -0.00004 2.08318 R4 4.15740 0.00667 0.00000 0.00000 0.00000 4.15740 R5 4.55851 0.00217 -0.00065 -0.00070 -0.00136 4.55715 R6 2.87595 0.00021 -0.00015 -0.00007 -0.00022 2.87573 R7 2.12868 -0.00001 0.00006 -0.00007 -0.00001 2.12867 R8 2.12396 0.00082 0.00000 0.00003 0.00004 2.12400 R9 2.81360 0.00074 -0.00006 0.00012 0.00007 2.81367 R10 2.12882 -0.00001 0.00003 -0.00007 -0.00004 2.12877 R11 2.12376 0.00083 0.00004 0.00009 0.00012 2.12389 R12 2.61467 0.00014 0.00027 -0.00006 0.00021 2.61488 R13 2.08318 -0.00002 -0.00005 0.00002 -0.00003 2.08315 R14 4.15740 0.00668 0.00000 0.00000 0.00000 4.15740 R15 4.55344 0.00219 0.00106 0.00008 0.00114 4.55459 R16 2.65942 0.00022 -0.00019 -0.00003 -0.00022 2.65920 R17 2.07796 -0.00001 0.00000 -0.00001 -0.00002 2.07794 R18 2.07797 0.00000 -0.00002 0.00001 -0.00001 2.07796 R19 4.55260 0.00026 0.00082 -0.00039 0.00043 4.55303 R20 4.53788 0.00032 0.00140 0.00014 0.00154 4.53942 R21 2.81446 -0.00076 -0.00014 0.00014 0.00000 2.81446 R22 2.30582 -0.00005 -0.00001 -0.00002 -0.00003 2.30579 R23 2.66429 0.00002 0.00008 0.00000 0.00008 2.66437 R24 2.64325 -0.00053 0.00029 -0.00012 0.00017 2.64342 R25 2.06379 -0.00091 -0.00005 0.00001 -0.00004 2.06375 R26 2.81460 -0.00077 -0.00019 0.00002 -0.00017 2.81443 R27 2.06373 -0.00089 0.00000 0.00000 0.00000 2.06373 R28 2.30579 -0.00001 0.00000 0.00000 -0.00001 2.30578 R29 2.66431 0.00004 0.00005 0.00002 0.00007 2.66438 A1 2.10074 -0.00022 -0.00028 0.00006 -0.00022 2.10052 A2 2.01957 0.00011 0.00030 -0.00006 0.00024 2.01981 A3 2.10781 0.00011 -0.00021 0.00008 -0.00013 2.10768 A4 1.98458 0.00004 -0.00001 -0.00002 -0.00003 1.98454 A5 1.87008 -0.00038 0.00000 -0.00002 -0.00002 1.87007 A6 1.92553 0.00069 -0.00013 0.00009 -0.00004 1.92549 A7 1.90389 0.00017 0.00021 -0.00001 0.00020 1.90408 A8 1.92059 -0.00039 0.00015 -0.00005 0.00010 1.92069 A9 1.85379 -0.00014 -0.00024 0.00001 -0.00023 1.85356 A10 1.98424 0.00009 0.00008 0.00004 0.00013 1.98437 A11 1.90369 0.00017 0.00032 -0.00008 0.00024 1.90393 A12 1.92125 -0.00039 -0.00005 -0.00009 -0.00014 1.92111 A13 1.86960 -0.00040 0.00009 -0.00007 0.00002 1.86962 A14 1.92601 0.00064 -0.00013 0.00018 0.00005 1.92606 A15 1.85363 -0.00012 -0.00034 0.00002 -0.00033 1.85331 A16 2.09974 -0.00024 -0.00012 0.00009 -0.00003 2.09971 A17 2.02001 0.00011 0.00022 -0.00011 0.00010 2.02011 A18 2.10797 0.00013 -0.00017 0.00004 -0.00013 2.10784 A19 2.06445 0.00017 0.00001 0.00001 0.00002 2.06447 A20 2.11322 -0.00008 -0.00030 0.00006 -0.00024 2.11298 A21 2.09140 -0.00008 0.00033 -0.00012 0.00020 2.09160 A22 2.06462 0.00017 -0.00004 0.00005 0.00001 2.06463 A23 2.11304 -0.00009 -0.00030 0.00013 -0.00017 2.11287 A24 2.09132 -0.00008 0.00034 -0.00011 0.00023 2.09155 A25 1.86864 0.00164 0.00028 0.00023 0.00051 1.86915 A26 1.87607 0.00163 -0.00066 -0.00029 -0.00096 1.87511 A27 1.62035 -0.00094 0.00007 0.00008 0.00016 1.62051 A28 1.56031 0.00023 -0.00120 -0.00040 -0.00159 1.55872 A29 1.53176 0.00036 0.00170 0.00051 0.00221 1.53396 A30 2.35412 0.00025 0.00018 0.00001 0.00020 2.35432 A31 1.90076 -0.00023 -0.00004 0.00000 -0.00004 1.90073 A32 2.02826 -0.00001 -0.00015 -0.00001 -0.00016 2.02810 A33 1.87079 0.00021 -0.00006 0.00000 -0.00006 1.87073 A34 2.10648 0.00012 0.00038 -0.00008 0.00031 2.10679 A35 2.21527 0.00008 -0.00037 0.00016 -0.00021 2.21506 A36 1.87051 0.00020 0.00009 0.00000 0.00009 1.87061 A37 2.21538 0.00008 -0.00057 0.00017 -0.00040 2.21498 A38 2.10647 0.00013 0.00055 -0.00018 0.00037 2.10684 A39 1.62089 -0.00092 -0.00006 -0.00010 -0.00016 1.62072 A40 1.54983 0.00024 0.00231 0.00097 0.00328 1.55311 A41 1.54415 0.00033 -0.00252 -0.00121 -0.00373 1.54042 A42 2.35429 0.00024 0.00014 -0.00008 0.00006 2.35436 A43 1.90087 -0.00023 -0.00010 0.00004 -0.00006 1.90081 A44 2.02799 0.00000 -0.00004 0.00003 -0.00001 2.02798 A45 1.88180 0.00005 0.00010 -0.00005 0.00005 1.88185 D1 -0.53761 0.00006 -0.00122 -0.00018 -0.00141 -0.53901 D2 1.56746 0.00004 -0.00096 -0.00023 -0.00119 1.56627 D3 -2.70496 0.00001 -0.00131 -0.00018 -0.00149 -2.70645 D4 2.95164 0.00004 -0.00059 -0.00044 -0.00103 2.95061 D5 -1.22648 0.00001 -0.00033 -0.00048 -0.00081 -1.22730 D6 0.78428 -0.00001 -0.00068 -0.00043 -0.00111 0.78317 D7 0.56605 -0.00003 0.00055 -0.00051 0.00003 0.56609 D8 -2.75624 -0.00001 0.00056 -0.00006 0.00050 -2.75573 D9 -2.94085 -0.00001 -0.00002 -0.00027 -0.00029 -2.94114 D10 0.02004 0.00002 -0.00001 0.00019 0.00018 0.02022 D11 -0.00634 0.00000 0.00113 0.00069 0.00183 -0.00451 D12 2.07865 -0.00033 0.00153 0.00057 0.00211 2.08075 D13 -2.17726 -0.00060 0.00128 0.00050 0.00178 -2.17548 D14 -2.09229 0.00034 0.00099 0.00074 0.00173 -2.09056 D15 -0.00731 0.00000 0.00139 0.00062 0.00201 -0.00530 D16 2.01997 -0.00027 0.00113 0.00055 0.00168 2.02165 D17 2.16369 0.00063 0.00107 0.00076 0.00183 2.16552 D18 -2.03451 0.00030 0.00147 0.00064 0.00211 -2.03240 D19 -0.00724 0.00003 0.00121 0.00057 0.00178 -0.00545 D20 0.74445 0.00067 0.00160 0.00065 0.00225 0.74670 D21 -1.45930 0.00041 0.00160 0.00064 0.00224 -1.45706 D22 2.76545 0.00049 0.00141 0.00068 0.00208 2.76754 D23 0.54697 -0.00006 -0.00055 -0.00061 -0.00116 0.54581 D24 -2.94346 -0.00004 -0.00082 -0.00054 -0.00136 -2.94482 D25 -1.55730 -0.00005 -0.00107 -0.00049 -0.00156 -1.55886 D26 1.23545 -0.00003 -0.00134 -0.00041 -0.00175 1.23370 D27 2.71532 -0.00002 -0.00065 -0.00056 -0.00121 2.71411 D28 -0.77511 0.00001 -0.00092 -0.00049 -0.00141 -0.77652 D29 1.44799 -0.00040 0.00177 0.00077 0.00254 1.45053 D30 -0.75616 -0.00069 0.00179 0.00066 0.00244 -0.75372 D31 -2.77675 -0.00048 0.00193 0.00064 0.00257 -2.77417 D32 -0.56692 0.00002 -0.00014 -0.00007 -0.00021 -0.56713 D33 2.75474 0.00001 -0.00038 0.00029 -0.00009 2.75465 D34 2.94119 0.00001 0.00007 -0.00012 -0.00005 2.94114 D35 -0.02033 0.00000 -0.00017 0.00024 0.00007 -0.02026 D36 -0.00169 0.00001 0.00015 0.00064 0.00079 -0.00090 D37 -2.96490 -0.00001 0.00021 0.00016 0.00037 -2.96453 D38 2.96215 0.00002 0.00032 0.00030 0.00062 2.96278 D39 -0.00106 0.00000 0.00038 -0.00017 0.00020 -0.00086 D40 0.07602 -0.00047 -0.00244 -0.00099 -0.00343 0.07259 D41 2.43030 -0.00024 -0.00218 -0.00102 -0.00320 2.42710 D42 -1.82399 -0.00026 -0.00223 -0.00099 -0.00321 -1.82720 D43 -0.06061 0.00043 -0.00246 -0.00083 -0.00329 -0.06390 D44 -2.41528 0.00020 -0.00259 -0.00082 -0.00340 -2.41868 D45 1.83878 0.00023 -0.00243 -0.00081 -0.00324 1.83554 D46 1.55320 0.00017 0.00173 0.00059 0.00232 1.55553 D47 -2.00388 0.00107 0.00152 0.00082 0.00234 -2.00154 D48 -3.12461 -0.00042 0.00013 0.00011 0.00025 -3.12436 D49 -0.39850 0.00048 -0.00008 0.00035 0.00026 -0.39824 D50 0.00673 0.00012 -0.00009 0.00003 -0.00006 0.00667 D51 2.73284 0.00103 -0.00031 0.00026 -0.00005 2.73279 D52 -1.61902 0.00065 -0.00115 -0.00071 -0.00186 -1.62088 D53 -0.00919 -0.00021 -0.00049 -0.00045 -0.00094 -0.01013 D54 3.12431 0.00022 -0.00066 -0.00052 -0.00118 3.12312 D55 -0.00163 0.00001 0.00060 0.00039 0.00098 -0.00065 D56 2.69040 0.00099 0.00095 0.00032 0.00127 2.69167 D57 -2.69409 -0.00098 0.00059 0.00021 0.00080 -2.69329 D58 -0.00207 0.00000 0.00095 0.00015 0.00109 -0.00097 D59 -1.56375 -0.00017 0.00177 0.00063 0.00241 -1.56134 D60 3.12833 0.00039 -0.00144 -0.00063 -0.00207 3.12626 D61 -0.00398 -0.00014 -0.00092 -0.00068 -0.00160 -0.00557 D62 1.99369 -0.00105 0.00178 0.00059 0.00237 1.99606 D63 0.40258 -0.00050 -0.00143 -0.00067 -0.00210 0.40048 D64 -2.72973 -0.00103 -0.00091 -0.00072 -0.00163 -2.73136 D65 1.62280 -0.00064 -0.00007 0.00017 0.00010 1.62290 D66 0.00818 0.00022 0.00086 0.00069 0.00155 0.00973 D67 -3.12608 -0.00020 0.00127 0.00065 0.00192 -3.12416 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006489 0.001800 NO RMS Displacement 0.001822 0.001200 NO Predicted change in Energy=-4.778748D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774053 0.440633 0.728019 2 6 0 2.034182 -0.155494 0.204871 3 6 0 2.055896 -1.676470 0.249007 4 6 0 0.815216 -2.276519 0.812539 5 6 0 -0.404205 -1.644028 0.646145 6 6 0 -0.425388 -0.237698 0.601843 7 1 0 0.790915 1.531231 0.887815 8 1 0 2.143464 0.183769 -0.863694 9 1 0 2.170094 -2.073811 -0.798885 10 1 0 0.865255 -3.353860 1.040624 11 1 0 -1.348098 -2.203430 0.718590 12 1 0 -1.385835 0.296433 0.639026 13 1 0 2.956458 -2.032990 0.819150 14 1 0 2.920860 0.258703 0.757642 15 6 0 2.350174 0.320638 3.090206 16 6 0 0.959996 -0.150918 2.838822 17 6 0 0.983635 -1.548892 2.881887 18 6 0 2.388891 -1.956712 3.159461 19 1 0 0.105447 0.497291 3.044326 20 1 0 0.151432 -2.211616 3.128604 21 8 0 2.886449 1.413184 3.177223 22 8 0 2.962204 -3.023081 3.311038 23 8 0 3.186836 -0.799687 3.271180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488952 0.000000 3 C 2.520853 1.521771 0.000000 4 C 2.718778 2.520691 1.488930 0.000000 5 C 2.395998 2.890707 2.492162 1.383734 0.000000 6 C 1.383731 2.492755 2.889867 2.395889 1.407187 7 H 1.102372 2.203898 3.506793 3.808572 3.401321 8 H 2.115376 1.126442 2.169391 3.259910 3.480096 9 H 3.256194 2.169318 1.126499 2.115058 2.983260 10 H 3.808440 3.506339 2.204069 1.102357 2.165795 11 H 3.390381 3.987200 3.476402 2.166587 1.099597 12 H 2.166524 3.476958 3.986223 3.390400 2.174635 13 H 3.300001 2.180120 1.123914 2.155055 3.387518 14 H 2.154706 1.123972 2.179854 3.296073 3.832607 15 C 2.842268 2.941379 3.485320 3.780091 4.173722 16 C 2.200000 2.844573 3.199289 2.940232 2.982994 17 C 2.939605 3.195563 2.845712 2.200001 2.633191 18 C 3.777151 3.478478 2.942816 2.843725 3.770400 19 H 2.411539 3.494088 4.042684 3.630243 3.255190 20 H 3.631101 4.039876 3.493630 2.410183 2.606433 21 O 3.377377 3.467274 4.337076 4.847230 5.155706 22 O 4.843274 4.328112 3.465659 3.377781 4.509562 23 O 3.718546 3.338540 3.343846 3.721629 4.527615 6 7 8 9 10 6 C 0.000000 7 H 2.165707 0.000000 8 H 2.987379 2.590912 0.000000 9 H 3.474173 4.212295 2.258667 0.000000 10 H 3.401287 4.888046 4.216048 2.593246 0.000000 11 H 2.174655 4.307170 4.515899 3.833694 2.515180 12 H 1.099607 2.514927 3.837552 4.508911 4.307357 13 H 3.834994 4.171087 2.899473 1.799465 2.483319 14 H 3.386453 2.484540 1.799636 2.902938 4.166077 15 C 3.769276 2.957593 3.961665 4.570651 4.461806 16 C 2.632660 2.581598 3.901441 4.288913 3.674416 17 C 2.983819 3.674320 4.286804 3.902731 2.581118 18 C 4.173318 4.458660 4.563734 3.966118 2.960230 19 H 2.605325 2.487858 4.418645 5.063952 4.407209 20 H 3.257852 4.408967 5.064041 4.418050 2.484739 21 O 4.508465 3.105896 4.288648 5.336829 5.601338 22 O 5.154985 5.597166 5.327533 4.291855 3.108277 23 O 4.526517 4.105368 4.376413 4.384357 4.109613 11 12 13 14 15 11 H 0.000000 12 H 2.501414 0.000000 13 H 4.309102 4.930939 0.000000 14 H 4.928248 4.308493 2.292795 0.000000 15 C 5.066824 4.468404 3.326385 2.402160 0.000000 16 C 3.746397 3.246867 3.406924 2.888614 1.489347 17 C 3.247345 3.748338 2.895041 3.395976 2.325074 18 C 4.470325 5.067327 2.409358 3.310557 2.278731 19 H 3.849121 2.837205 4.413841 3.634886 2.252135 20 H 2.838455 3.853765 3.637809 4.403824 3.353842 21 O 6.087377 5.093327 4.176305 2.681116 1.220172 22 O 5.096206 6.088042 2.681383 4.158322 3.406436 23 O 5.389975 5.388787 2.754371 2.740220 1.409923 16 17 18 19 20 16 C 0.000000 17 C 1.398837 0.000000 18 C 2.324960 1.489331 0.000000 19 H 1.092090 2.232592 3.354027 0.000000 20 H 2.232538 1.092078 2.252143 2.710608 0.000000 21 O 2.504426 3.532962 3.406476 2.930954 4.541130 22 O 3.532866 2.504424 1.220167 4.541499 2.931245 23 O 2.359375 2.359439 1.409930 3.350906 3.350753 21 22 23 21 O 0.000000 22 O 4.438929 0.000000 23 O 2.235142 2.235067 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 -1.381591 -1.360961 0.145680 2 6 0 -0.960222 -0.758278 1.440361 3 6 0 -0.967085 0.763475 1.437832 4 6 0 -1.388034 1.357801 0.139182 5 6 0 -2.297350 0.697964 -0.668581 6 6 0 -2.294351 -0.709215 -0.664757 7 1 0 -1.211883 -2.445529 0.045004 8 1 0 -1.675697 -1.128719 2.227598 9 1 0 -1.690118 1.129890 2.220113 10 1 0 -1.222608 2.442491 0.033006 11 1 0 -2.887989 1.241800 -1.419913 12 1 0 -2.883321 -1.259599 -1.412639 13 1 0 0.043225 1.154254 1.737409 14 1 0 0.055396 -1.138508 1.735755 15 6 0 1.425951 -1.138000 -0.237047 16 6 0 0.300561 -0.700337 -1.108887 17 6 0 0.298560 0.698498 -1.110108 18 6 0 1.422156 1.140728 -0.238286 19 1 0 -0.088223 -1.357500 -1.889684 20 1 0 -0.091361 1.353105 -1.892467 21 8 0 1.885126 -2.217181 0.099621 22 8 0 1.877136 2.221740 0.098184 23 8 0 2.075364 0.002725 0.277631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168691 0.8818633 0.6763549 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5890864480 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509867035063E-01 A.U. after 12 cycles Convg = 0.5388D-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 -0.000884167 0.002511004 -0.009028261 2 6 0.000002137 -0.000003397 0.000079749 3 6 -0.000004380 -0.000002047 0.000039522 4 6 -0.000784506 -0.003116693 -0.008869518 5 6 0.000059344 -0.000034847 0.000018974 6 6 0.000065923 0.000049253 -0.000013875 7 1 0.000013910 -0.000011097 0.000001310 8 1 -0.000013473 0.000006338 0.000002398 9 1 -0.000009462 -0.000014494 0.000004659 10 1 0.000016277 0.000011214 -0.000014423 11 1 -0.000009245 0.000012369 0.000001026 12 1 -0.000006497 -0.000010755 0.000005807 13 1 0.000010614 0.000051931 0.000064019 14 1 0.000054599 -0.000015709 -0.000062074 15 6 -0.000011880 0.000036368 0.000045292 16 6 0.000775656 -0.002608732 0.009036665 17 6 0.000681745 0.003215325 0.008858146 18 6 0.000031354 -0.000052355 -0.000075273 19 1 0.000020493 0.000018718 -0.000025774 20 1 0.000013059 -0.000029541 -0.000011688 21 8 -0.000016046 -0.000022239 0.000003840 22 8 -0.000019907 0.000007656 0.000032120 23 8 0.000014451 0.000001731 -0.000092639 ------------------------------------------------------------------- Cartesian Forces: Max 0.009036665 RMS 0.002271419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006654161 RMS 0.000941284 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 8 9 10 11 12 13 14 15 16 17 18 DE= -9.55D-07 DEPred=-4.78D-07 R= 2.00D+00 Trust test= 2.00D+00 RLast= 1.57D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00199 0.01036 0.01261 0.01588 0.01763 Eigenvalues --- 0.02040 0.02163 0.02211 0.02356 0.02433 Eigenvalues --- 0.02598 0.02661 0.02879 0.03547 0.04165 Eigenvalues --- 0.04278 0.05376 0.05983 0.06163 0.07234 Eigenvalues --- 0.07537 0.09527 0.10765 0.11538 0.12646 Eigenvalues --- 0.13781 0.14911 0.14968 0.15473 0.15711 Eigenvalues --- 0.16110 0.17500 0.18103 0.18990 0.20510 Eigenvalues --- 0.21056 0.21765 0.22510 0.28770 0.29539 Eigenvalues --- 0.30009 0.31002 0.31198 0.32180 0.32896 Eigenvalues --- 0.33618 0.33685 0.33689 0.33909 0.34005 Eigenvalues --- 0.34149 0.35553 0.39731 0.43306 0.44888 Eigenvalues --- 0.51104 0.53382 0.61230 0.69335 0.97927 Eigenvalues --- 1.134851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.05620373D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.20429 -1.29034 -0.44281 0.80867 -0.27981 Iteration 1 RMS(Cart)= 0.00141321 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81371 0.00073 0.00010 -0.00011 -0.00001 2.81370 R2 2.61487 0.00006 -0.00001 -0.00009 -0.00009 2.61478 R3 2.08318 -0.00001 -0.00006 0.00000 -0.00006 2.08312 R4 4.15740 0.00665 0.00000 0.00000 0.00000 4.15740 R5 4.55715 0.00217 -0.00146 -0.00009 -0.00155 4.55560 R6 2.87573 0.00025 -0.00021 0.00006 -0.00014 2.87559 R7 2.12867 0.00000 0.00000 0.00001 0.00002 2.12868 R8 2.12400 0.00080 0.00003 -0.00001 0.00001 2.12401 R9 2.81367 0.00071 0.00007 -0.00004 0.00003 2.81370 R10 2.12877 0.00000 0.00000 0.00000 0.00000 2.12878 R11 2.12389 0.00080 0.00010 -0.00004 0.00006 2.12395 R12 2.61488 0.00007 0.00001 -0.00005 -0.00004 2.61484 R13 2.08315 -0.00001 -0.00007 0.00001 -0.00006 2.08310 R14 4.15740 0.00665 0.00000 0.00000 0.00000 4.15740 R15 4.55459 0.00218 0.00022 0.00026 0.00047 4.55506 R16 2.65920 0.00028 -0.00005 0.00007 0.00002 2.65922 R17 2.07794 0.00000 0.00001 0.00001 0.00001 2.07795 R18 2.07796 0.00000 0.00003 -0.00002 0.00000 2.07796 R19 4.55303 0.00024 -0.00054 -0.00068 -0.00122 4.55180 R20 4.53942 0.00031 0.00063 -0.00007 0.00056 4.53999 R21 2.81446 -0.00077 0.00016 -0.00013 0.00003 2.81449 R22 2.30579 -0.00003 -0.00007 0.00004 -0.00002 2.30577 R23 2.66437 0.00000 0.00007 0.00001 0.00007 2.66444 R24 2.64342 -0.00058 -0.00004 -0.00008 -0.00012 2.64330 R25 2.06375 -0.00090 -0.00001 -0.00003 -0.00004 2.06371 R26 2.81443 -0.00075 0.00009 -0.00007 0.00001 2.81444 R27 2.06373 -0.00089 0.00003 -0.00002 0.00001 2.06374 R28 2.30578 -0.00001 -0.00001 0.00000 -0.00001 2.30577 R29 2.66438 0.00000 0.00008 -0.00005 0.00004 2.66442 A1 2.10052 -0.00022 -0.00018 -0.00002 -0.00019 2.10033 A2 2.01981 0.00009 0.00007 -0.00004 0.00002 2.01983 A3 2.10768 0.00013 0.00007 0.00004 0.00011 2.10779 A4 1.98454 0.00004 0.00003 -0.00003 0.00000 1.98455 A5 1.87007 -0.00038 -0.00025 0.00000 -0.00025 1.86982 A6 1.92549 0.00068 0.00025 0.00003 0.00029 1.92578 A7 1.90408 0.00017 0.00018 -0.00002 0.00016 1.90424 A8 1.92069 -0.00039 -0.00004 -0.00005 -0.00009 1.92060 A9 1.85356 -0.00013 -0.00020 0.00008 -0.00012 1.85344 A10 1.98437 0.00007 0.00016 -0.00004 0.00012 1.98449 A11 1.90393 0.00016 0.00034 -0.00006 0.00028 1.90421 A12 1.92111 -0.00040 -0.00029 -0.00010 -0.00039 1.92072 A13 1.86962 -0.00039 -0.00025 0.00008 -0.00017 1.86945 A14 1.92606 0.00066 0.00026 0.00002 0.00028 1.92635 A15 1.85331 -0.00011 -0.00025 0.00012 -0.00014 1.85317 A16 2.09971 -0.00023 -0.00008 0.00009 0.00001 2.09972 A17 2.02011 0.00009 -0.00010 -0.00002 -0.00011 2.02000 A18 2.10784 0.00014 0.00011 0.00000 0.00012 2.10796 A19 2.06447 0.00017 0.00010 -0.00002 0.00008 2.06455 A20 2.11298 -0.00007 -0.00009 0.00008 0.00000 2.11298 A21 2.09160 -0.00010 -0.00002 -0.00005 -0.00007 2.09153 A22 2.06463 0.00017 0.00007 -0.00006 0.00001 2.06463 A23 2.11287 -0.00007 -0.00005 0.00005 0.00001 2.11287 A24 2.09155 -0.00010 0.00003 -0.00008 -0.00004 2.09151 A25 1.86915 0.00164 0.00016 0.00023 0.00038 1.86954 A26 1.87511 0.00162 -0.00076 -0.00017 -0.00094 1.87418 A27 1.62051 -0.00093 0.00023 0.00015 0.00038 1.62089 A28 1.55872 0.00022 -0.00062 -0.00017 -0.00079 1.55792 A29 1.53396 0.00036 0.00073 0.00004 0.00077 1.53473 A30 2.35432 0.00023 0.00015 -0.00008 0.00007 2.35439 A31 1.90073 -0.00022 -0.00003 0.00000 -0.00003 1.90070 A32 2.02810 0.00000 -0.00012 0.00008 -0.00004 2.02806 A33 1.87073 0.00020 0.00000 -0.00002 -0.00002 1.87071 A34 2.10679 0.00010 0.00003 -0.00006 -0.00002 2.10677 A35 2.21506 0.00010 0.00021 0.00005 0.00026 2.21533 A36 1.87061 0.00020 0.00004 0.00006 0.00010 1.87071 A37 2.21498 0.00010 0.00015 0.00008 0.00023 2.21521 A38 2.10684 0.00010 0.00002 -0.00005 -0.00003 2.10682 A39 1.62072 -0.00092 0.00019 0.00014 0.00034 1.62106 A40 1.55311 0.00022 0.00246 0.00047 0.00293 1.55604 A41 1.54042 0.00035 -0.00290 -0.00066 -0.00356 1.53686 A42 2.35436 0.00023 0.00000 0.00000 0.00000 2.35435 A43 1.90081 -0.00023 -0.00003 -0.00006 -0.00009 1.90072 A44 2.02798 0.00001 0.00002 0.00006 0.00008 2.02807 A45 1.88185 0.00004 0.00001 0.00001 0.00001 1.88186 D1 -0.53901 0.00006 -0.00065 -0.00039 -0.00104 -0.54006 D2 1.56627 0.00003 -0.00058 -0.00044 -0.00102 1.56525 D3 -2.70645 0.00001 -0.00082 -0.00033 -0.00115 -2.70760 D4 2.95061 0.00003 -0.00055 -0.00034 -0.00089 2.94972 D5 -1.22730 0.00000 -0.00048 -0.00038 -0.00086 -1.22816 D6 0.78317 -0.00001 -0.00072 -0.00027 -0.00099 0.78218 D7 0.56609 -0.00002 -0.00021 0.00042 0.00021 0.56630 D8 -2.75573 -0.00001 0.00013 -0.00014 0.00000 -2.75574 D9 -2.94114 0.00000 -0.00032 0.00035 0.00003 -2.94112 D10 0.02022 0.00000 0.00002 -0.00021 -0.00019 0.02003 D11 -0.00451 0.00000 0.00111 0.00027 0.00137 -0.00313 D12 2.08075 -0.00034 0.00113 0.00030 0.00143 2.08219 D13 -2.17548 -0.00061 0.00086 0.00035 0.00121 -2.17427 D14 -2.09056 0.00034 0.00128 0.00030 0.00158 -2.08899 D15 -0.00530 0.00000 0.00130 0.00033 0.00163 -0.00367 D16 2.02165 -0.00026 0.00103 0.00038 0.00142 2.02306 D17 2.16552 0.00063 0.00144 0.00025 0.00168 2.16721 D18 -2.03240 0.00028 0.00146 0.00028 0.00174 -2.03066 D19 -0.00545 0.00002 0.00119 0.00033 0.00152 -0.00393 D20 0.74670 0.00068 0.00140 0.00023 0.00163 0.74833 D21 -1.45706 0.00041 0.00121 0.00028 0.00149 -1.45557 D22 2.76754 0.00050 0.00113 0.00029 0.00142 2.76896 D23 0.54581 -0.00006 -0.00090 -0.00020 -0.00110 0.54470 D24 -2.94482 -0.00004 -0.00105 0.00001 -0.00104 -2.94586 D25 -1.55886 -0.00004 -0.00125 -0.00016 -0.00141 -1.56028 D26 1.23370 -0.00001 -0.00140 0.00005 -0.00135 1.23234 D27 2.71411 -0.00003 -0.00095 -0.00035 -0.00131 2.71281 D28 -0.77652 0.00000 -0.00110 -0.00014 -0.00124 -0.77776 D29 1.45053 -0.00041 0.00179 0.00038 0.00217 1.45269 D30 -0.75372 -0.00068 0.00160 0.00049 0.00209 -0.75163 D31 -2.77417 -0.00049 0.00190 0.00032 0.00222 -2.77195 D32 -0.56713 0.00003 0.00005 0.00023 0.00028 -0.56685 D33 2.75465 0.00001 0.00014 0.00011 0.00025 2.75490 D34 2.94114 0.00001 0.00025 0.00001 0.00026 2.94140 D35 -0.02026 0.00000 0.00034 -0.00011 0.00023 -0.02003 D36 -0.00090 0.00000 0.00051 -0.00033 0.00018 -0.00072 D37 -2.96453 -0.00001 0.00018 0.00021 0.00039 -2.96414 D38 2.96278 0.00002 0.00042 -0.00020 0.00022 2.96300 D39 -0.00086 0.00000 0.00009 0.00034 0.00043 -0.00043 D40 0.07259 -0.00046 -0.00247 -0.00053 -0.00301 0.06958 D41 2.42710 -0.00024 -0.00234 -0.00050 -0.00284 2.42426 D42 -1.82720 -0.00025 -0.00233 -0.00044 -0.00276 -1.82996 D43 -0.06390 0.00044 -0.00195 -0.00030 -0.00226 -0.06616 D44 -2.41868 0.00023 -0.00207 -0.00022 -0.00229 -2.42097 D45 1.83554 0.00025 -0.00195 -0.00031 -0.00226 1.83327 D46 1.55553 0.00018 0.00128 0.00034 0.00162 1.55715 D47 -2.00154 0.00107 0.00186 0.00030 0.00215 -1.99938 D48 -3.12436 -0.00042 0.00065 0.00024 0.00089 -3.12347 D49 -0.39824 0.00047 0.00122 0.00020 0.00142 -0.39682 D50 0.00667 0.00013 0.00044 0.00025 0.00068 0.00735 D51 2.73279 0.00102 0.00101 0.00020 0.00121 2.73400 D52 -1.62088 0.00065 -0.00179 -0.00052 -0.00231 -1.62319 D53 -0.01013 -0.00021 -0.00130 -0.00035 -0.00164 -0.01177 D54 3.12312 0.00023 -0.00146 -0.00034 -0.00181 3.12132 D55 -0.00065 0.00000 0.00056 -0.00005 0.00051 -0.00014 D56 2.69167 0.00096 0.00104 0.00016 0.00120 2.69287 D57 -2.69329 -0.00097 -0.00001 0.00003 0.00003 -2.69326 D58 -0.00097 0.00000 0.00047 0.00025 0.00072 -0.00025 D59 -1.56134 -0.00017 0.00162 0.00049 0.00211 -1.55923 D60 3.12626 0.00041 -0.00205 -0.00031 -0.00236 3.12390 D61 -0.00557 -0.00013 -0.00138 -0.00016 -0.00154 -0.00711 D62 1.99606 -0.00107 0.00114 0.00026 0.00140 1.99746 D63 0.40048 -0.00049 -0.00253 -0.00055 -0.00308 0.39740 D64 -2.73136 -0.00102 -0.00186 -0.00039 -0.00225 -2.73361 D65 1.62290 -0.00064 0.00086 0.00024 0.00110 1.62400 D66 0.00973 0.00021 0.00164 0.00031 0.00196 0.01168 D67 -3.12416 -0.00022 0.00217 0.00043 0.00261 -3.12155 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005095 0.001800 NO RMS Displacement 0.001413 0.001200 NO Predicted change in Energy=-2.640440D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773336 0.440867 0.728060 2 6 0 2.033557 -0.154627 0.204433 3 6 0 2.056493 -1.675479 0.249584 4 6 0 0.815986 -2.276343 0.812663 5 6 0 -0.403710 -1.644445 0.646203 6 6 0 -0.425688 -0.238116 0.601970 7 1 0 0.789716 1.531430 0.887931 8 1 0 2.141601 0.184162 -0.864417 9 1 0 2.171777 -2.073715 -0.797852 10 1 0 0.866662 -3.353690 1.040440 11 1 0 -1.347339 -2.204325 0.718502 12 1 0 -1.386444 0.295438 0.639472 13 1 0 2.957200 -2.030482 0.820505 14 1 0 2.920512 0.260541 0.756048 15 6 0 2.351285 0.319560 3.089352 16 6 0 0.960511 -0.150705 2.838748 17 6 0 0.982842 -1.548629 2.882107 18 6 0 2.387676 -1.957851 3.159790 19 1 0 0.106749 0.498565 3.044068 20 1 0 0.150002 -2.210744 3.128338 21 8 0 2.888589 1.411565 3.176638 22 8 0 2.959508 -3.024690 3.313590 23 8 0 3.187105 -0.801613 3.269265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488944 0.000000 3 C 2.520784 1.521695 0.000000 4 C 2.718861 2.520735 1.488944 0.000000 5 C 2.395968 2.890500 2.492161 1.383713 0.000000 6 C 1.383682 2.492568 2.889881 2.395938 1.407197 7 H 1.102341 2.203883 3.506634 3.808608 3.401306 8 H 2.115190 1.126451 2.169449 3.259438 3.479135 9 H 3.256864 2.169465 1.126501 2.114943 2.983739 10 H 3.808536 3.506359 2.203983 1.102327 2.165822 11 H 3.390338 3.986977 3.476440 2.166570 1.099604 12 H 2.166483 3.476812 3.986269 3.390391 2.174617 13 H 3.299298 2.179791 1.123943 2.155297 3.387494 14 H 2.154916 1.123980 2.179727 3.296667 3.832947 15 C 2.842593 2.940843 3.483011 3.778779 4.173283 16 C 2.199999 2.844479 3.198419 2.940110 2.983222 17 C 2.939712 3.196433 2.845874 2.200002 2.632675 18 C 3.777995 3.480108 2.942569 2.842648 3.769374 19 H 2.410718 3.493247 4.041919 3.630744 3.256197 20 H 3.630554 4.040374 3.494058 2.410433 2.605434 21 O 3.378177 3.466704 4.334728 4.846104 5.155728 22 O 4.845038 4.331455 3.467555 3.377772 4.509020 23 O 3.718570 3.338033 3.340718 3.719130 4.526011 6 7 8 9 10 6 C 0.000000 7 H 2.165703 0.000000 8 H 2.986567 2.591033 0.000000 9 H 3.475018 4.212960 2.259059 0.000000 10 H 3.401356 4.888105 4.215488 2.592484 0.000000 11 H 2.174626 4.307154 4.514776 3.834131 2.515250 12 H 1.099608 2.514971 3.836817 4.509958 4.307365 13 H 3.834614 4.170102 2.899794 1.799399 2.483867 14 H 3.386658 2.484521 1.799567 2.902406 4.166754 15 C 3.769569 2.958611 3.961639 4.568407 4.460371 16 C 2.632938 2.581557 3.901351 4.288355 3.674484 17 C 2.983358 3.674344 4.287392 3.902740 2.581372 18 C 4.173122 4.459809 4.565414 3.965219 2.958630 19 H 2.605768 2.486399 4.417661 5.063725 4.408158 20 H 3.256565 4.408234 5.064004 4.418293 2.485809 21 O 4.509411 3.107703 4.288897 5.334563 5.599927 22 O 5.155330 5.599111 5.331176 4.292881 3.107323 23 O 4.525955 4.106254 4.376318 4.380705 4.106728 11 12 13 14 15 11 H 0.000000 12 H 2.501317 0.000000 13 H 4.309255 4.930508 0.000000 14 H 4.928643 4.308674 2.292223 0.000000 15 C 5.066630 4.469128 3.322272 2.402459 0.000000 16 C 3.746861 3.247161 3.404942 2.889354 1.489364 17 C 3.246670 3.747467 2.894905 3.398204 2.325021 18 C 4.468889 5.066881 2.408710 3.314084 2.278791 19 H 3.850746 2.837775 4.411958 3.634412 2.252118 20 H 2.837143 3.851761 3.638536 4.405762 3.354044 21 O 6.087707 5.094983 4.171781 2.680510 1.220159 22 O 5.094743 6.087811 2.684013 4.163566 3.406498 23 O 5.388430 5.388570 2.749436 2.741442 1.409963 16 17 18 19 20 16 C 0.000000 17 C 1.398775 0.000000 18 C 2.325004 1.489339 0.000000 19 H 1.092070 2.232661 3.354101 0.000000 20 H 2.232610 1.092084 2.252139 2.710964 0.000000 21 O 2.504464 3.532898 3.406488 2.930832 4.541290 22 O 3.532881 2.504424 1.220160 4.541387 2.930896 23 O 2.359396 2.359386 1.409949 3.351085 3.351046 21 22 23 21 O 0.000000 22 O 4.438935 0.000000 23 O 2.235140 2.235136 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 -1.383719 -1.360070 0.143154 2 6 0 -0.961839 -0.760484 1.439097 3 6 0 -0.965203 0.761208 1.439062 4 6 0 -1.385677 1.358791 0.141738 5 6 0 -2.296094 0.701887 -0.667138 6 6 0 -2.295350 -0.705310 -0.666039 7 1 0 -1.215650 -2.444672 0.040458 8 1 0 -1.678818 -1.130739 2.225065 9 1 0 -1.686727 1.128305 2.222418 10 1 0 -1.218689 2.443432 0.037846 11 1 0 -2.886009 1.248058 -1.417354 12 1 0 -2.885017 -1.253258 -1.415160 13 1 0 0.046336 1.148774 1.738778 14 1 0 0.052653 -1.143437 1.734873 15 6 0 1.424591 -1.138783 -0.237328 16 6 0 0.299973 -0.699682 -1.109469 17 6 0 0.299098 0.699093 -1.109796 18 6 0 1.423023 1.140007 -0.237719 19 1 0 -0.089237 -1.356248 -1.890528 20 1 0 -0.090773 1.354715 -1.891337 21 8 0 1.883270 -2.218475 0.098331 22 8 0 1.880044 2.220459 0.097762 23 8 0 2.074076 0.001157 0.279104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168338 0.8819596 0.6764163 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5978002719 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509873558389E-01 A.U. after 12 cycles Convg = 0.7664D-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 -0.000853332 0.002511341 -0.009072464 2 6 0.000008137 0.000043435 0.000047227 3 6 0.000027429 -0.000052079 0.000035944 4 6 -0.000777485 -0.003086171 -0.008908462 5 6 0.000046979 -0.000069988 -0.000000729 6 6 0.000036562 0.000065175 0.000012763 7 1 0.000009888 0.000006502 0.000001511 8 1 -0.000005513 -0.000007356 -0.000008318 9 1 -0.000007924 0.000010662 -0.000005093 10 1 0.000007576 -0.000004759 0.000004052 11 1 -0.000006847 0.000010153 0.000002300 12 1 -0.000008912 -0.000011009 -0.000001346 13 1 -0.000015360 0.000019617 0.000067591 14 1 0.000033373 -0.000006328 -0.000046649 15 6 -0.000005910 -0.000017701 0.000030004 16 6 0.000796033 -0.002591784 0.009056205 17 6 0.000694502 0.003175450 0.008878103 18 6 0.000023840 -0.000001340 -0.000047469 19 1 0.000004368 0.000011692 0.000001291 20 1 0.000013113 -0.000013309 0.000004448 21 8 -0.000009974 -0.000005701 -0.000010181 22 8 -0.000010539 0.000012090 -0.000011817 23 8 -0.000000006 0.000001409 -0.000028910 ------------------------------------------------------------------- Cartesian Forces: Max 0.009072464 RMS 0.002276611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006692087 RMS 0.000945756 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 DE= -6.52D-07 DEPred=-2.64D-07 R= 2.47D+00 Trust test= 2.47D+00 RLast= 1.39D-02 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00188 0.00775 0.01270 0.01597 0.01768 Eigenvalues --- 0.02032 0.02167 0.02232 0.02357 0.02443 Eigenvalues --- 0.02490 0.02665 0.02899 0.03521 0.04173 Eigenvalues --- 0.04242 0.05362 0.05909 0.06002 0.07299 Eigenvalues --- 0.07517 0.09413 0.10206 0.11488 0.12643 Eigenvalues --- 0.13738 0.14365 0.14953 0.15004 0.15712 Eigenvalues --- 0.15957 0.17536 0.17944 0.18993 0.20528 Eigenvalues --- 0.21055 0.21870 0.22661 0.28852 0.29534 Eigenvalues --- 0.30009 0.30966 0.31131 0.32101 0.32875 Eigenvalues --- 0.33606 0.33677 0.33705 0.33876 0.34001 Eigenvalues --- 0.34161 0.35501 0.39796 0.43129 0.44576 Eigenvalues --- 0.52104 0.53554 0.61526 0.67610 0.98046 Eigenvalues --- 1.131821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.03544713D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56987 -0.63252 -0.23700 0.45310 -0.15345 Iteration 1 RMS(Cart)= 0.00048786 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81370 0.00074 -0.00001 0.00004 0.00003 2.81373 R2 2.61478 0.00009 -0.00011 -0.00001 -0.00012 2.61466 R3 2.08312 0.00001 -0.00002 0.00003 0.00001 2.08313 R4 4.15740 0.00669 0.00000 0.00000 0.00000 4.15740 R5 4.55560 0.00219 -0.00058 0.00003 -0.00056 4.55504 R6 2.87559 0.00028 -0.00004 0.00008 0.00004 2.87563 R7 2.12868 0.00001 0.00000 0.00002 0.00002 2.12871 R8 2.12401 0.00080 -0.00002 0.00000 -0.00002 2.12400 R9 2.81370 0.00073 0.00003 -0.00001 0.00002 2.81372 R10 2.12878 0.00000 -0.00001 0.00001 0.00000 2.12878 R11 2.12395 0.00080 0.00002 -0.00002 -0.00001 2.12394 R12 2.61484 0.00008 -0.00011 -0.00004 -0.00015 2.61469 R13 2.08310 0.00001 -0.00002 0.00003 0.00001 2.08311 R14 4.15740 0.00668 0.00000 0.00000 0.00000 4.15740 R15 4.55506 0.00219 -0.00004 0.00017 0.00013 4.55519 R16 2.65922 0.00030 0.00005 0.00010 0.00015 2.65936 R17 2.07795 0.00000 0.00001 0.00000 0.00000 2.07795 R18 2.07796 0.00000 0.00000 0.00001 0.00001 2.07797 R19 4.55180 0.00024 -0.00087 -0.00062 -0.00149 4.55031 R20 4.53999 0.00031 -0.00010 -0.00005 -0.00014 4.53985 R21 2.81449 -0.00078 0.00003 0.00006 0.00009 2.81458 R22 2.30577 -0.00001 0.00000 -0.00002 -0.00002 2.30575 R23 2.66444 -0.00001 0.00002 -0.00001 0.00000 2.66445 R24 2.64330 -0.00057 -0.00014 0.00000 -0.00014 2.64316 R25 2.06371 -0.00090 -0.00001 0.00001 0.00000 2.06372 R26 2.81444 -0.00078 0.00002 0.00007 0.00009 2.81453 R27 2.06374 -0.00090 0.00000 0.00000 0.00000 2.06374 R28 2.30577 -0.00002 -0.00001 -0.00001 -0.00001 2.30576 R29 2.66442 -0.00001 0.00000 0.00000 0.00000 2.66442 A1 2.10033 -0.00021 -0.00002 -0.00001 -0.00003 2.10030 A2 2.01983 0.00009 -0.00008 0.00000 -0.00008 2.01976 A3 2.10779 0.00012 0.00012 -0.00002 0.00010 2.10790 A4 1.98455 0.00004 0.00000 -0.00001 -0.00001 1.98453 A5 1.86982 -0.00037 -0.00011 0.00005 -0.00006 1.86976 A6 1.92578 0.00067 0.00016 0.00003 0.00019 1.92598 A7 1.90424 0.00016 0.00004 -0.00007 -0.00004 1.90421 A8 1.92060 -0.00039 -0.00010 0.00000 -0.00011 1.92049 A9 1.85344 -0.00012 0.00002 0.00001 0.00002 1.85346 A10 1.98449 0.00006 0.00003 0.00000 0.00003 1.98451 A11 1.90421 0.00015 0.00004 -0.00009 -0.00005 1.90417 A12 1.92072 -0.00040 -0.00020 0.00003 -0.00017 1.92056 A13 1.86945 -0.00038 -0.00012 0.00004 -0.00007 1.86938 A14 1.92635 0.00066 0.00020 0.00000 0.00020 1.92655 A15 1.85317 -0.00011 0.00004 0.00002 0.00006 1.85324 A16 2.09972 -0.00021 0.00005 0.00003 0.00008 2.09980 A17 2.02000 0.00009 -0.00011 0.00000 -0.00011 2.01989 A18 2.10796 0.00012 0.00011 -0.00003 0.00008 2.10804 A19 2.06455 0.00016 0.00003 -0.00001 0.00002 2.06457 A20 2.11298 -0.00007 0.00009 0.00001 0.00010 2.11307 A21 2.09153 -0.00009 -0.00013 -0.00002 -0.00015 2.09138 A22 2.06463 0.00016 0.00001 0.00000 0.00001 2.06464 A23 2.11287 -0.00007 0.00009 0.00005 0.00014 2.11301 A24 2.09151 -0.00009 -0.00012 -0.00001 -0.00014 2.09137 A25 1.86954 0.00165 0.00014 0.00014 0.00028 1.86982 A26 1.87418 0.00163 -0.00030 -0.00019 -0.00049 1.87369 A27 1.62089 -0.00093 0.00021 0.00017 0.00038 1.62127 A28 1.55792 0.00021 -0.00008 -0.00016 -0.00024 1.55768 A29 1.53473 0.00037 -0.00006 0.00009 0.00003 1.53476 A30 2.35439 0.00022 -0.00002 -0.00002 -0.00004 2.35435 A31 1.90070 -0.00022 -0.00003 0.00005 0.00002 1.90072 A32 2.02806 0.00000 0.00005 -0.00003 0.00002 2.02808 A33 1.87071 0.00020 0.00002 -0.00002 0.00000 1.87070 A34 2.10677 0.00011 -0.00012 0.00004 -0.00009 2.10668 A35 2.21533 0.00010 0.00025 0.00000 0.00025 2.21558 A36 1.87071 0.00020 0.00004 -0.00003 0.00001 1.87072 A37 2.21521 0.00010 0.00027 0.00001 0.00029 2.21550 A38 2.10682 0.00010 -0.00019 0.00004 -0.00015 2.10667 A39 1.62106 -0.00093 0.00017 0.00009 0.00027 1.62133 A40 1.55604 0.00021 0.00086 0.00006 0.00092 1.55696 A41 1.53686 0.00037 -0.00116 -0.00023 -0.00139 1.53547 A42 2.35435 0.00022 -0.00004 -0.00001 -0.00005 2.35430 A43 1.90072 -0.00022 -0.00003 0.00005 0.00001 1.90074 A44 2.02807 0.00000 0.00008 -0.00004 0.00004 2.02811 A45 1.88186 0.00004 0.00000 -0.00005 -0.00005 1.88181 D1 -0.54006 0.00006 -0.00026 -0.00014 -0.00040 -0.54046 D2 1.56525 0.00003 -0.00029 -0.00021 -0.00050 1.56475 D3 -2.70760 0.00002 -0.00025 -0.00016 -0.00041 -2.70801 D4 2.94972 0.00003 -0.00037 -0.00006 -0.00043 2.94929 D5 -1.22816 0.00000 -0.00040 -0.00012 -0.00052 -1.22868 D6 0.78218 -0.00001 -0.00036 -0.00007 -0.00043 0.78175 D7 0.56630 -0.00002 -0.00003 -0.00010 -0.00013 0.56617 D8 -2.75574 -0.00001 -0.00017 0.00013 -0.00004 -2.75578 D9 -2.94112 -0.00001 0.00005 -0.00019 -0.00014 -2.94126 D10 0.02003 0.00001 -0.00010 0.00005 -0.00005 0.01998 D11 -0.00313 0.00001 0.00046 0.00025 0.00071 -0.00242 D12 2.08219 -0.00033 0.00036 0.00024 0.00060 2.08279 D13 -2.17427 -0.00060 0.00033 0.00023 0.00056 -2.17371 D14 -2.08899 0.00034 0.00058 0.00025 0.00083 -2.08816 D15 -0.00367 0.00000 0.00048 0.00024 0.00072 -0.00295 D16 2.02306 -0.00026 0.00045 0.00023 0.00067 2.02373 D17 2.16721 0.00062 0.00059 0.00029 0.00088 2.16808 D18 -2.03066 0.00028 0.00049 0.00028 0.00077 -2.02989 D19 -0.00393 0.00001 0.00046 0.00026 0.00072 -0.00321 D20 0.74833 0.00069 0.00037 0.00018 0.00055 0.74888 D21 -1.45557 0.00043 0.00033 0.00017 0.00050 -1.45507 D22 2.76896 0.00051 0.00033 0.00026 0.00058 2.76954 D23 0.54470 -0.00006 -0.00045 -0.00014 -0.00059 0.54411 D24 -2.94586 -0.00004 -0.00028 -0.00014 -0.00043 -2.94629 D25 -1.56028 -0.00003 -0.00044 -0.00005 -0.00050 -1.56077 D26 1.23234 0.00000 -0.00027 -0.00006 -0.00033 1.23201 D27 2.71281 -0.00003 -0.00053 -0.00010 -0.00063 2.71217 D28 -0.77776 0.00000 -0.00037 -0.00010 -0.00047 -0.77823 D29 1.45269 -0.00042 0.00066 0.00012 0.00078 1.45348 D30 -0.75163 -0.00068 0.00062 0.00011 0.00073 -0.75090 D31 -2.77195 -0.00051 0.00063 0.00004 0.00068 -2.77127 D32 -0.56685 0.00002 0.00017 -0.00011 0.00006 -0.56679 D33 2.75490 0.00001 0.00029 -0.00001 0.00028 2.75518 D34 2.94140 0.00000 0.00004 -0.00011 -0.00007 2.94133 D35 -0.02003 -0.00001 0.00016 -0.00001 0.00015 -0.01988 D36 -0.00072 0.00000 0.00008 0.00022 0.00030 -0.00042 D37 -2.96414 -0.00001 0.00020 -0.00002 0.00018 -2.96396 D38 2.96300 0.00001 -0.00002 0.00012 0.00010 2.96310 D39 -0.00043 0.00000 0.00010 -0.00012 -0.00001 -0.00044 D40 0.06958 -0.00043 -0.00090 -0.00011 -0.00101 0.06858 D41 2.42426 -0.00022 -0.00089 -0.00011 -0.00100 2.42326 D42 -1.82996 -0.00024 -0.00082 -0.00014 -0.00096 -1.83092 D43 -0.06616 0.00044 -0.00046 -0.00019 -0.00065 -0.06681 D44 -2.42097 0.00023 -0.00044 -0.00017 -0.00060 -2.42158 D45 1.83327 0.00026 -0.00049 -0.00014 -0.00063 1.83264 D46 1.55715 0.00019 0.00032 0.00012 0.00044 1.55759 D47 -1.99938 0.00108 0.00069 0.00016 0.00085 -1.99853 D48 -3.12347 -0.00042 0.00042 0.00006 0.00048 -3.12300 D49 -0.39682 0.00046 0.00079 0.00009 0.00089 -0.39593 D50 0.00735 0.00012 0.00031 -0.00003 0.00028 0.00763 D51 2.73400 0.00101 0.00069 0.00001 0.00069 2.73469 D52 -1.62319 0.00065 -0.00088 -0.00021 -0.00109 -1.62428 D53 -0.01177 -0.00020 -0.00067 -0.00001 -0.00068 -0.01245 D54 3.12132 0.00024 -0.00076 -0.00008 -0.00083 3.12048 D55 -0.00014 -0.00001 0.00016 0.00006 0.00021 0.00007 D56 2.69287 0.00096 0.00037 0.00013 0.00050 2.69336 D57 -2.69326 -0.00097 -0.00013 0.00001 -0.00012 -2.69338 D58 -0.00025 0.00000 0.00009 0.00008 0.00017 -0.00009 D59 -1.55923 -0.00018 0.00059 0.00015 0.00074 -1.55849 D60 3.12390 0.00043 -0.00080 -0.00002 -0.00082 3.12307 D61 -0.00711 -0.00012 -0.00058 -0.00006 -0.00064 -0.00775 D62 1.99746 -0.00108 0.00026 0.00008 0.00034 1.99780 D63 0.39740 -0.00046 -0.00113 -0.00009 -0.00122 0.39618 D64 -2.73361 -0.00101 -0.00091 -0.00013 -0.00104 -2.73465 D65 1.62400 -0.00066 0.00056 0.00006 0.00062 1.62462 D66 0.01168 0.00019 0.00077 0.00004 0.00081 0.01250 D67 -3.12155 -0.00024 0.00095 0.00001 0.00096 -3.12060 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002028 0.001800 NO RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-1.012875D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773126 0.440991 0.728129 2 6 0 2.033396 -0.154332 0.204381 3 6 0 2.056742 -1.675185 0.250018 4 6 0 0.816145 -2.276264 0.812698 5 6 0 -0.403545 -1.644551 0.646137 6 6 0 -0.425746 -0.238141 0.602106 7 1 0 0.789463 1.531558 0.888021 8 1 0 2.140976 0.184105 -0.864640 9 1 0 2.172519 -2.073666 -0.797272 10 1 0 0.867026 -3.353624 1.040394 11 1 0 -1.347171 -2.204448 0.718382 12 1 0 -1.386663 0.295124 0.639706 13 1 0 2.957415 -2.029579 0.821362 14 1 0 2.920496 0.261130 0.755524 15 6 0 2.351580 0.319173 3.088850 16 6 0 0.960546 -0.150745 2.838749 17 6 0 0.982514 -1.548597 2.882198 18 6 0 2.387318 -1.958195 3.159731 19 1 0 0.107108 0.498980 3.043988 20 1 0 0.149653 -2.210734 3.128300 21 8 0 2.889089 1.411056 3.176270 22 8 0 2.958692 -3.025173 3.314215 23 8 0 3.187250 -0.802207 3.268192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488960 0.000000 3 C 2.520806 1.521717 0.000000 4 C 2.718911 2.520783 1.488954 0.000000 5 C 2.395989 2.890430 2.492160 1.383636 0.000000 6 C 1.383617 2.492507 2.889950 2.395952 1.407274 7 H 1.102347 2.203851 3.506601 3.808661 3.401389 8 H 2.115164 1.126463 2.169451 3.259149 3.478652 9 H 3.257093 2.169449 1.126502 2.114899 2.983903 10 H 3.808599 3.506395 2.203923 1.102333 2.165807 11 H 3.390295 3.986904 3.476507 2.166561 1.099606 12 H 2.166514 3.476827 3.986354 3.390329 2.174604 13 H 3.299020 2.179686 1.123941 2.155450 3.387478 14 H 2.155064 1.123972 2.179662 3.296958 3.833124 15 C 2.842421 2.940341 3.481862 3.778190 4.172981 16 C 2.199999 2.844453 3.197983 2.939994 2.983245 17 C 2.939781 3.196721 2.845762 2.200002 2.632552 18 C 3.778148 3.480414 2.942076 2.842238 3.769011 19 H 2.410424 3.492959 4.041576 3.630891 3.256559 20 H 3.630590 4.040616 3.494039 2.410502 2.605326 21 O 3.378124 3.466233 4.333663 4.845606 5.155555 22 O 4.845496 4.332317 3.467750 3.377715 4.508813 23 O 3.718260 3.337373 3.339089 3.718122 4.525320 6 7 8 9 10 6 C 0.000000 7 H 2.165714 0.000000 8 H 2.986252 2.591147 0.000000 9 H 3.475398 4.213158 2.258996 0.000000 10 H 3.401410 4.888173 4.215166 2.592223 0.000000 11 H 2.174605 4.307172 4.514235 3.834387 2.515345 12 H 1.099612 2.515145 3.836616 4.510416 4.307323 13 H 3.834463 4.169672 2.899927 1.799439 2.484108 14 H 3.386760 2.484521 1.799587 2.902054 4.167054 15 C 3.769354 2.958671 3.961399 4.567240 4.459765 16 C 2.632872 2.581619 3.901363 4.288025 3.674406 17 C 2.983171 3.674420 4.287550 3.902603 2.581415 18 C 4.172933 4.460066 4.565709 3.964511 2.958057 19 H 2.605776 2.485964 4.417368 5.063567 4.408448 20 H 3.256357 4.408283 5.064009 4.418245 2.485995 21 O 4.509357 3.107898 4.288827 5.333460 5.599364 22 O 5.155337 5.599622 5.332068 4.292756 3.106961 23 O 4.525475 4.106222 4.375820 4.378845 4.105636 11 12 13 14 15 11 H 0.000000 12 H 2.501122 0.000000 13 H 4.309367 4.930341 0.000000 14 H 4.928837 4.308850 2.291953 0.000000 15 C 5.066412 4.469154 3.320417 2.402383 0.000000 16 C 3.746893 3.247150 3.404020 2.889788 1.489412 17 C 3.246485 3.747142 2.894585 3.399063 2.324996 18 C 4.468471 5.066647 2.407919 3.315102 2.278751 19 H 3.851219 2.837865 4.411114 3.634390 2.252109 20 H 2.836939 3.851323 3.638448 4.406557 3.354171 21 O 6.087609 5.095244 4.169919 2.680173 1.220151 22 O 5.094349 6.087650 2.684311 4.165111 3.406467 23 O 5.387836 5.388298 2.747042 2.741414 1.409965 16 17 18 19 20 16 C 0.000000 17 C 1.398699 0.000000 18 C 2.324991 1.489387 0.000000 19 H 1.092072 2.232729 3.354171 0.000000 20 H 2.232697 1.092084 2.252090 2.711359 0.000000 21 O 2.504481 3.532853 3.406450 2.930665 4.541384 22 O 3.532844 2.504435 1.220153 4.541388 2.930627 23 O 2.359456 2.359438 1.409951 3.351213 3.351195 21 22 23 21 O 0.000000 22 O 4.438919 0.000000 23 O 2.235148 2.235158 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 -1.384350 -1.359745 0.142455 2 6 0 -0.962120 -0.761108 1.438741 3 6 0 -0.964152 0.760608 1.439375 4 6 0 -1.384844 1.359167 0.142559 5 6 0 -2.295718 0.703225 -0.666451 6 6 0 -2.295614 -0.704049 -0.666284 7 1 0 -1.216800 -2.444382 0.039211 8 1 0 -1.679639 -1.131047 2.224382 9 1 0 -1.685003 1.127943 2.223241 10 1 0 -1.217294 2.443792 0.039344 11 1 0 -2.885496 1.250020 -1.416325 12 1 0 -2.885648 -1.251103 -1.415776 13 1 0 0.047911 1.146980 1.738854 14 1 0 0.051978 -1.144965 1.734664 15 6 0 1.423913 -1.139073 -0.237442 16 6 0 0.299628 -0.699400 -1.109807 17 6 0 0.299224 0.699298 -1.109838 18 6 0 1.423292 1.139678 -0.237594 19 1 0 -0.089790 -1.355890 -1.890829 20 1 0 -0.090534 1.355468 -1.890976 21 8 0 1.882362 -2.218997 0.097754 22 8 0 1.881046 2.219921 0.097532 23 8 0 2.073438 0.000523 0.279704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168237 0.8820862 0.6764939 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6081615169 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509875385613E-01 A.U. after 11 cycles Convg = 0.7331D-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 -0.000815195 0.002534346 -0.009111863 2 6 -0.000004898 0.000024425 0.000032182 3 6 0.000018017 -0.000027610 0.000012676 4 6 -0.000725338 -0.003119307 -0.008936342 5 6 0.000005268 -0.000013484 0.000008601 6 6 0.000007742 0.000017291 -0.000006982 7 1 0.000002853 0.000001883 0.000004145 8 1 -0.000003394 -0.000005550 -0.000001328 9 1 -0.000001231 0.000007777 -0.000003274 10 1 0.000000498 -0.000004259 0.000005152 11 1 -0.000002599 0.000002644 -0.000001249 12 1 -0.000000333 -0.000004562 0.000001484 13 1 -0.000024155 -0.000000305 0.000062366 14 1 0.000023728 0.000006838 -0.000042468 15 6 -0.000028932 -0.000030886 0.000035477 16 6 0.000829330 -0.002554263 0.009091068 17 6 0.000735421 0.003141313 0.008923629 18 6 0.000002194 0.000011336 -0.000050040 19 1 0.000000068 -0.000001458 0.000010372 20 1 0.000004617 0.000002442 0.000006066 21 8 -0.000001014 0.000006283 -0.000017978 22 8 -0.000001780 0.000003990 -0.000019775 23 8 -0.000020867 0.000001114 -0.000001919 ------------------------------------------------------------------- Cartesian Forces: Max 0.009111863 RMS 0.002284621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006726490 RMS 0.000950618 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.83D-07 DEPred=-1.01D-07 R= 1.80D+00 Trust test= 1.80D+00 RLast= 5.68D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00176 0.00785 0.01288 0.01572 0.01773 Eigenvalues --- 0.02033 0.02164 0.02220 0.02354 0.02483 Eigenvalues --- 0.02493 0.02663 0.02890 0.03506 0.04164 Eigenvalues --- 0.04350 0.05356 0.05378 0.06001 0.06827 Eigenvalues --- 0.07520 0.07679 0.10050 0.11746 0.12660 Eigenvalues --- 0.12971 0.13761 0.14954 0.15026 0.15712 Eigenvalues --- 0.15833 0.17532 0.17660 0.19017 0.20486 Eigenvalues --- 0.21089 0.21895 0.22590 0.28694 0.29577 Eigenvalues --- 0.30010 0.30968 0.31094 0.32179 0.32866 Eigenvalues --- 0.33601 0.33674 0.33720 0.33919 0.34019 Eigenvalues --- 0.34176 0.35777 0.39934 0.43098 0.44734 Eigenvalues --- 0.50131 0.53515 0.60493 0.67541 0.98045 Eigenvalues --- 1.131651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.05349321D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47328 -0.39119 -0.26303 0.23217 -0.05122 Iteration 1 RMS(Cart)= 0.00025548 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000046 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81373 0.00073 0.00001 -0.00001 -0.00001 2.81372 R2 2.61466 0.00012 -0.00008 0.00001 -0.00008 2.61458 R3 2.08313 0.00000 0.00001 0.00000 0.00001 2.08315 R4 4.15740 0.00673 0.00000 0.00000 0.00000 4.15740 R5 4.55504 0.00221 -0.00020 0.00008 -0.00013 4.55491 R6 2.87563 0.00028 0.00004 0.00000 0.00005 2.87568 R7 2.12871 0.00000 0.00002 -0.00001 0.00000 2.12871 R8 2.12400 0.00081 -0.00001 0.00001 0.00000 2.12400 R9 2.81372 0.00073 0.00000 0.00002 0.00002 2.81373 R10 2.12878 0.00000 0.00001 -0.00001 0.00000 2.12878 R11 2.12394 0.00080 -0.00002 0.00001 -0.00001 2.12393 R12 2.61469 0.00012 -0.00009 0.00001 -0.00008 2.61461 R13 2.08311 0.00001 0.00001 0.00001 0.00002 2.08313 R14 4.15740 0.00671 0.00000 0.00000 0.00000 4.15740 R15 4.55519 0.00219 0.00001 0.00011 0.00012 4.55530 R16 2.65936 0.00027 0.00010 -0.00004 0.00006 2.65943 R17 2.07795 0.00000 0.00001 0.00000 0.00000 2.07796 R18 2.07797 0.00000 0.00000 -0.00001 -0.00001 2.07796 R19 4.55031 0.00025 -0.00080 -0.00056 -0.00136 4.54895 R20 4.53985 0.00032 -0.00018 0.00009 -0.00009 4.53976 R21 2.81458 -0.00081 0.00004 -0.00006 -0.00002 2.81456 R22 2.30575 0.00000 0.00000 0.00001 0.00001 2.30576 R23 2.66445 -0.00001 0.00000 0.00000 -0.00001 2.66444 R24 2.64316 -0.00055 -0.00009 0.00000 -0.00009 2.64307 R25 2.06372 -0.00090 0.00000 -0.00001 -0.00001 2.06371 R26 2.81453 -0.00081 0.00007 -0.00008 -0.00001 2.81452 R27 2.06374 -0.00090 0.00000 -0.00002 -0.00001 2.06373 R28 2.30576 -0.00001 -0.00001 0.00001 0.00000 2.30575 R29 2.66442 -0.00001 -0.00001 0.00000 -0.00001 2.66442 A1 2.10030 -0.00021 0.00000 0.00002 0.00001 2.10032 A2 2.01976 0.00010 -0.00006 0.00001 -0.00005 2.01970 A3 2.10790 0.00011 0.00007 0.00000 0.00006 2.10796 A4 1.98453 0.00004 0.00000 -0.00002 -0.00002 1.98451 A5 1.86976 -0.00037 -0.00004 -0.00001 -0.00005 1.86970 A6 1.92598 0.00067 0.00010 0.00004 0.00014 1.92612 A7 1.90421 0.00016 -0.00004 -0.00003 -0.00006 1.90414 A8 1.92049 -0.00039 -0.00006 0.00004 -0.00002 1.92047 A9 1.85346 -0.00012 0.00004 -0.00002 0.00002 1.85348 A10 1.98451 0.00005 0.00000 -0.00001 -0.00001 1.98450 A11 1.90417 0.00016 -0.00003 -0.00004 -0.00007 1.90409 A12 1.92056 -0.00039 -0.00008 0.00002 -0.00006 1.92050 A13 1.86938 -0.00038 -0.00003 0.00003 0.00000 1.86938 A14 1.92655 0.00066 0.00009 -0.00002 0.00007 1.92661 A15 1.85324 -0.00011 0.00006 0.00001 0.00008 1.85331 A16 2.09980 -0.00021 0.00004 0.00005 0.00009 2.09989 A17 2.01989 0.00010 -0.00007 0.00001 -0.00006 2.01983 A18 2.10804 0.00011 0.00005 -0.00002 0.00003 2.10807 A19 2.06457 0.00016 0.00001 -0.00001 0.00001 2.06458 A20 2.11307 -0.00007 0.00007 0.00002 0.00009 2.11316 A21 2.09138 -0.00008 -0.00009 -0.00001 -0.00010 2.09128 A22 2.06464 0.00016 0.00000 -0.00001 -0.00001 2.06464 A23 2.11301 -0.00008 0.00008 0.00001 0.00010 2.11311 A24 2.09137 -0.00008 -0.00009 -0.00002 -0.00011 2.09126 A25 1.86982 0.00166 0.00013 0.00012 0.00025 1.87006 A26 1.87369 0.00164 -0.00018 -0.00017 -0.00035 1.87334 A27 1.62127 -0.00094 0.00017 0.00010 0.00027 1.62154 A28 1.55768 0.00021 -0.00005 -0.00023 -0.00028 1.55740 A29 1.53476 0.00037 -0.00010 0.00007 -0.00002 1.53473 A30 2.35435 0.00023 -0.00004 0.00000 -0.00005 2.35430 A31 1.90072 -0.00023 0.00002 -0.00003 -0.00001 1.90071 A32 2.02808 0.00000 0.00002 0.00003 0.00005 2.02813 A33 1.87070 0.00020 0.00000 0.00001 0.00001 1.87071 A34 2.10668 0.00012 -0.00008 0.00002 -0.00006 2.10662 A35 2.21558 0.00009 0.00014 -0.00003 0.00011 2.21569 A36 1.87072 0.00021 0.00000 0.00002 0.00002 1.87075 A37 2.21550 0.00008 0.00018 -0.00003 0.00015 2.21565 A38 2.10667 0.00012 -0.00011 0.00002 -0.00009 2.10658 A39 1.62133 -0.00094 0.00015 0.00008 0.00023 1.62156 A40 1.55696 0.00021 0.00028 -0.00002 0.00026 1.55721 A41 1.53547 0.00038 -0.00046 -0.00015 -0.00062 1.53486 A42 2.35430 0.00023 -0.00003 0.00000 -0.00003 2.35428 A43 1.90074 -0.00023 0.00001 -0.00003 -0.00002 1.90071 A44 2.02811 0.00001 0.00002 0.00003 0.00005 2.02815 A45 1.88181 0.00005 -0.00003 0.00003 0.00000 1.88181 D1 -0.54046 0.00006 -0.00012 -0.00012 -0.00025 -0.54071 D2 1.56475 0.00003 -0.00020 -0.00018 -0.00038 1.56438 D3 -2.70801 0.00002 -0.00012 -0.00019 -0.00031 -2.70832 D4 2.94929 0.00003 -0.00015 -0.00019 -0.00033 2.94896 D5 -1.22868 0.00001 -0.00022 -0.00024 -0.00046 -1.22914 D6 0.78175 -0.00001 -0.00015 -0.00025 -0.00040 0.78135 D7 0.56617 -0.00002 -0.00001 0.00002 0.00000 0.56618 D8 -2.75578 -0.00001 -0.00007 -0.00004 -0.00011 -2.75588 D9 -2.94126 0.00000 -0.00002 0.00009 0.00007 -2.94119 D10 0.01998 0.00001 -0.00007 0.00003 -0.00004 0.01994 D11 -0.00242 0.00000 0.00023 0.00018 0.00041 -0.00201 D12 2.08279 -0.00033 0.00016 0.00019 0.00036 2.08315 D13 -2.17371 -0.00060 0.00017 0.00020 0.00037 -2.17334 D14 -2.08816 0.00034 0.00030 0.00023 0.00053 -2.08763 D15 -0.00295 0.00000 0.00024 0.00024 0.00048 -0.00247 D16 2.02373 -0.00026 0.00025 0.00025 0.00050 2.02423 D17 2.16808 0.00061 0.00031 0.00025 0.00056 2.16865 D18 -2.02989 0.00028 0.00025 0.00026 0.00051 -2.02938 D19 -0.00321 0.00001 0.00026 0.00026 0.00053 -0.00268 D20 0.74888 0.00069 0.00015 0.00016 0.00031 0.74919 D21 -1.45507 0.00043 0.00013 0.00012 0.00025 -1.45482 D22 2.76954 0.00051 0.00018 0.00015 0.00033 2.76987 D23 0.54411 -0.00006 -0.00022 -0.00017 -0.00039 0.54372 D24 -2.94629 -0.00003 -0.00012 -0.00007 -0.00019 -2.94648 D25 -1.56077 -0.00003 -0.00015 -0.00014 -0.00029 -1.56106 D26 1.23201 0.00000 -0.00005 -0.00004 -0.00010 1.23192 D27 2.71217 -0.00003 -0.00026 -0.00016 -0.00042 2.71175 D28 -0.77823 0.00000 -0.00016 -0.00006 -0.00022 -0.77845 D29 1.45348 -0.00043 0.00024 0.00010 0.00034 1.45382 D30 -0.75090 -0.00069 0.00024 0.00011 0.00034 -0.75056 D31 -2.77127 -0.00051 0.00019 0.00007 0.00027 -2.77101 D32 -0.56679 0.00002 0.00008 0.00007 0.00015 -0.56664 D33 2.75518 0.00001 0.00014 0.00005 0.00019 2.75537 D34 2.94133 0.00000 0.00000 -0.00004 -0.00004 2.94128 D35 -0.01988 -0.00001 0.00006 -0.00006 -0.00001 -0.01989 D36 -0.00042 0.00000 0.00003 0.00001 0.00004 -0.00038 D37 -2.96396 -0.00001 0.00007 0.00007 0.00013 -2.96383 D38 2.96310 0.00001 -0.00001 0.00003 0.00003 2.96313 D39 -0.00044 0.00000 0.00002 0.00009 0.00011 -0.00033 D40 0.06858 -0.00043 -0.00032 -0.00014 -0.00045 0.06813 D41 2.42326 -0.00022 -0.00032 -0.00013 -0.00046 2.42280 D42 -1.83092 -0.00024 -0.00030 -0.00010 -0.00040 -1.83132 D43 -0.06681 0.00044 -0.00014 -0.00017 -0.00031 -0.06712 D44 -2.42158 0.00023 -0.00010 -0.00015 -0.00026 -2.42184 D45 1.83264 0.00025 -0.00013 -0.00020 -0.00032 1.83232 D46 1.55759 0.00019 0.00011 0.00009 0.00020 1.55779 D47 -1.99853 0.00108 0.00029 0.00007 0.00036 -1.99818 D48 -3.12300 -0.00043 0.00021 -0.00014 0.00007 -3.12293 D49 -0.39593 0.00046 0.00038 -0.00016 0.00023 -0.39571 D50 0.00763 0.00012 0.00016 -0.00002 0.00013 0.00776 D51 2.73469 0.00101 0.00033 -0.00004 0.00029 2.73498 D52 -1.62428 0.00067 -0.00042 -0.00012 -0.00053 -1.62481 D53 -0.01245 -0.00019 -0.00027 0.00001 -0.00026 -0.01271 D54 3.12048 0.00025 -0.00031 0.00010 -0.00021 3.12027 D55 0.00007 -0.00001 0.00002 0.00002 0.00004 0.00011 D56 2.69336 0.00097 0.00016 0.00006 0.00022 2.69358 D57 -2.69338 -0.00098 -0.00010 0.00003 -0.00007 -2.69345 D58 -0.00009 0.00000 0.00004 0.00006 0.00011 0.00002 D59 -1.55849 -0.00019 0.00025 0.00012 0.00038 -1.55811 D60 3.12307 0.00044 -0.00028 0.00006 -0.00022 3.12286 D61 -0.00775 -0.00011 -0.00018 -0.00002 -0.00020 -0.00795 D62 1.99780 -0.00108 0.00003 0.00011 0.00014 1.99794 D63 0.39618 -0.00046 -0.00050 0.00005 -0.00045 0.39573 D64 -2.73465 -0.00100 -0.00041 -0.00003 -0.00044 -2.73508 D65 1.62462 -0.00067 0.00028 0.00003 0.00032 1.62494 D66 0.01250 0.00019 0.00028 0.00000 0.00028 0.01278 D67 -3.12060 -0.00025 0.00036 -0.00006 0.00030 -3.12030 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001196 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-5.446206D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.489 -DE/DX = 0.0007 ! ! R2 R(1,6) 1.3836 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.1023 -DE/DX = 0.0 ! ! R4 R(1,16) 2.2 -DE/DX = 0.0067 ! ! R5 R(1,19) 2.4104 -DE/DX = 0.0022 ! ! R6 R(2,3) 1.5217 -DE/DX = 0.0003 ! ! R7 R(2,8) 1.1265 -DE/DX = 0.0 ! ! R8 R(2,14) 1.124 -DE/DX = 0.0008 ! ! R9 R(3,4) 1.489 -DE/DX = 0.0007 ! ! R10 R(3,9) 1.1265 -DE/DX = 0.0 ! ! R11 R(3,13) 1.1239 -DE/DX = 0.0008 ! ! R12 R(4,5) 1.3836 -DE/DX = 0.0001 ! ! R13 R(4,10) 1.1023 -DE/DX = 0.0 ! ! R14 R(4,17) 2.2 -DE/DX = 0.0067 ! ! R15 R(4,20) 2.4105 -DE/DX = 0.0022 ! ! R16 R(5,6) 1.4073 -DE/DX = 0.0003 ! ! R17 R(5,11) 1.0996 -DE/DX = 0.0 ! ! R18 R(6,12) 1.0996 -DE/DX = 0.0 ! ! R19 R(13,18) 2.4079 -DE/DX = 0.0003 ! ! R20 R(14,15) 2.4024 -DE/DX = 0.0003 ! ! R21 R(15,16) 1.4894 -DE/DX = -0.0008 ! ! R22 R(15,21) 1.2202 -DE/DX = 0.0 ! ! R23 R(15,23) 1.41 -DE/DX = 0.0 ! ! R24 R(16,17) 1.3987 -DE/DX = -0.0005 ! ! R25 R(16,19) 1.0921 -DE/DX = -0.0009 ! ! R26 R(17,18) 1.4894 -DE/DX = -0.0008 ! ! R27 R(17,20) 1.0921 -DE/DX = -0.0009 ! ! R28 R(18,22) 1.2202 -DE/DX = 0.0 ! ! R29 R(18,23) 1.41 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.3384 -DE/DX = -0.0002 ! ! A2 A(2,1,7) 115.7235 -DE/DX = 0.0001 ! ! A3 A(6,1,7) 120.7735 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 113.7054 -DE/DX = 0.0 ! ! A5 A(1,2,8) 107.1292 -DE/DX = -0.0004 ! ! A6 A(1,2,14) 110.3503 -DE/DX = 0.0007 ! ! A7 A(3,2,8) 109.103 -DE/DX = 0.0002 ! ! A8 A(3,2,14) 110.0362 -DE/DX = -0.0004 ! ! A9 A(8,2,14) 106.1956 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 113.7041 -DE/DX = 0.0001 ! ! A11 A(2,3,9) 109.1006 -DE/DX = 0.0002 ! ! A12 A(2,3,13) 110.0399 -DE/DX = -0.0004 ! ! A13 A(4,3,9) 107.1074 -DE/DX = -0.0004 ! ! A14 A(4,3,13) 110.383 -DE/DX = 0.0007 ! ! A15 A(9,3,13) 106.1826 -DE/DX = -0.0001 ! ! A16 A(3,4,5) 120.3097 -DE/DX = -0.0002 ! ! A17 A(3,4,10) 115.731 -DE/DX = 0.0001 ! ! A18 A(5,4,10) 120.7818 -DE/DX = 0.0001 ! ! A19 A(4,5,6) 118.2912 -DE/DX = 0.0002 ! ! A20 A(4,5,11) 121.0702 -DE/DX = -0.0001 ! ! A21 A(6,5,11) 119.8271 -DE/DX = -0.0001 ! ! A22 A(1,6,5) 118.2954 -DE/DX = 0.0002 ! ! A23 A(1,6,12) 121.0668 -DE/DX = -0.0001 ! ! A24 A(5,6,12) 119.8266 -DE/DX = -0.0001 ! ! A25 A(3,13,18) 107.1325 -DE/DX = 0.0017 ! ! A26 A(2,14,15) 107.3544 -DE/DX = 0.0016 ! ! A27 A(14,15,16) 92.8922 -DE/DX = -0.0009 ! ! A28 A(14,15,21) 89.2486 -DE/DX = 0.0002 ! ! A29 A(14,15,23) 87.9351 -DE/DX = 0.0004 ! ! A30 A(16,15,21) 134.8941 -DE/DX = 0.0002 ! ! A31 A(16,15,23) 108.9032 -DE/DX = -0.0002 ! ! A32 A(21,15,23) 116.2002 -DE/DX = 0.0 ! ! A33 A(15,16,17) 107.1833 -DE/DX = 0.0002 ! ! A34 A(15,16,19) 120.7038 -DE/DX = 0.0001 ! ! A35 A(17,16,19) 126.9432 -DE/DX = 0.0001 ! ! A36 A(16,17,18) 107.1844 -DE/DX = 0.0002 ! ! A37 A(16,17,20) 126.9387 -DE/DX = 0.0001 ! ! A38 A(18,17,20) 120.7032 -DE/DX = 0.0001 ! ! A39 A(13,18,17) 92.8951 -DE/DX = -0.0009 ! ! A40 A(13,18,22) 89.207 -DE/DX = 0.0002 ! ! A41 A(13,18,23) 87.9762 -DE/DX = 0.0004 ! ! A42 A(17,18,22) 134.8915 -DE/DX = 0.0002 ! ! A43 A(17,18,23) 108.9041 -DE/DX = -0.0002 ! ! A44 A(22,18,23) 116.2019 -DE/DX = 0.0 ! ! A45 A(15,23,18) 107.8198 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.9662 -DE/DX = 0.0001 ! ! D2 D(6,1,2,8) 89.6536 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -155.1573 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 168.9821 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -70.3981 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 44.7909 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 32.4392 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -157.8944 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -168.5217 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 1.1447 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.1387 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 119.3352 -DE/DX = -0.0003 ! ! D13 D(1,2,3,13) -124.5445 -DE/DX = -0.0006 ! ! D14 D(8,2,3,4) -119.6428 -DE/DX = 0.0003 ! ! D15 D(8,2,3,9) -0.1689 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) 115.9515 -DE/DX = -0.0003 ! ! D17 D(14,2,3,4) 124.222 -DE/DX = 0.0006 ! ! D18 D(14,2,3,9) -116.3042 -DE/DX = 0.0003 ! ! D19 D(14,2,3,13) -0.1838 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 42.9076 -DE/DX = 0.0007 ! ! D21 D(3,2,14,15) -83.3692 -DE/DX = 0.0004 ! ! D22 D(8,2,14,15) 158.683 -DE/DX = 0.0005 ! ! D23 D(2,3,4,5) 31.1754 -DE/DX = -0.0001 ! ! D24 D(2,3,4,10) -168.8099 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -89.4256 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) 70.5891 -DE/DX = 0.0 ! ! D27 D(13,3,4,5) 155.3961 -DE/DX = 0.0 ! ! D28 D(13,3,4,10) -44.5892 -DE/DX = 0.0 ! ! D29 D(2,3,13,18) 83.2782 -DE/DX = -0.0004 ! ! D30 D(4,3,13,18) -43.0235 -DE/DX = -0.0007 ! ! D31 D(9,3,13,18) -158.7823 -DE/DX = -0.0005 ! ! D32 D(3,4,5,6) -32.4749 -DE/DX = 0.0 ! ! D33 D(3,4,5,11) 157.8602 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) 168.5256 -DE/DX = 0.0 ! ! D35 D(10,4,5,11) -1.1393 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -0.0241 -DE/DX = 0.0 ! ! D37 D(4,5,6,12) -169.8226 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) 169.7732 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) -0.0253 -DE/DX = 0.0 ! ! D40 D(3,13,18,17) 3.9293 -DE/DX = -0.0004 ! ! D41 D(3,13,18,22) 138.8426 -DE/DX = -0.0002 ! ! D42 D(3,13,18,23) -104.904 -DE/DX = -0.0002 ! ! D43 D(2,14,15,16) -3.828 -DE/DX = 0.0004 ! ! D44 D(2,14,15,21) -138.7463 -DE/DX = 0.0002 ! ! D45 D(2,14,15,23) 105.0026 -DE/DX = 0.0002 ! ! D46 D(14,15,16,17) 89.2433 -DE/DX = 0.0002 ! ! D47 D(14,15,16,19) -114.5075 -DE/DX = 0.0011 ! ! D48 D(21,15,16,17) -178.9345 -DE/DX = -0.0004 ! ! D49 D(21,15,16,19) -22.6853 -DE/DX = 0.0005 ! ! D50 D(23,15,16,17) 0.4371 -DE/DX = 0.0001 ! ! D51 D(23,15,16,19) 156.6863 -DE/DX = 0.001 ! ! D52 D(14,15,23,18) -93.0643 -DE/DX = 0.0007 ! ! D53 D(16,15,23,18) -0.7133 -DE/DX = -0.0002 ! ! D54 D(21,15,23,18) 178.7905 -DE/DX = 0.0002 ! ! D55 D(15,16,17,18) 0.0042 -DE/DX = 0.0 ! ! D56 D(15,16,17,20) 154.3184 -DE/DX = 0.001 ! ! D57 D(19,16,17,18) -154.3192 -DE/DX = -0.001 ! ! D58 D(19,16,17,20) -0.0049 -DE/DX = 0.0 ! ! D59 D(16,17,18,13) -89.2948 -DE/DX = -0.0002 ! ! D60 D(16,17,18,22) 178.939 -DE/DX = 0.0004 ! ! D61 D(16,17,18,23) -0.4441 -DE/DX = -0.0001 ! ! D62 D(20,17,18,13) 114.4656 -DE/DX = -0.0011 ! ! D63 D(20,17,18,22) 22.6995 -DE/DX = -0.0005 ! ! D64 D(20,17,18,23) -156.6837 -DE/DX = -0.001 ! ! D65 D(13,18,23,15) 93.084 -DE/DX = -0.0007 ! ! D66 D(17,18,23,15) 0.7159 -DE/DX = 0.0002 ! ! D67 D(22,18,23,15) -178.797 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773126 0.440991 0.728129 2 6 0 2.033396 -0.154332 0.204381 3 6 0 2.056742 -1.675185 0.250018 4 6 0 0.816145 -2.276264 0.812698 5 6 0 -0.403545 -1.644551 0.646137 6 6 0 -0.425746 -0.238141 0.602106 7 1 0 0.789463 1.531558 0.888021 8 1 0 2.140976 0.184105 -0.864640 9 1 0 2.172519 -2.073666 -0.797272 10 1 0 0.867026 -3.353624 1.040394 11 1 0 -1.347171 -2.204448 0.718382 12 1 0 -1.386663 0.295124 0.639706 13 1 0 2.957415 -2.029579 0.821362 14 1 0 2.920496 0.261130 0.755524 15 6 0 2.351580 0.319173 3.088850 16 6 0 0.960546 -0.150745 2.838749 17 6 0 0.982514 -1.548597 2.882198 18 6 0 2.387318 -1.958195 3.159731 19 1 0 0.107108 0.498980 3.043988 20 1 0 0.149653 -2.210734 3.128300 21 8 0 2.889089 1.411056 3.176270 22 8 0 2.958692 -3.025173 3.314215 23 8 0 3.187250 -0.802207 3.268192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488960 0.000000 3 C 2.520806 1.521717 0.000000 4 C 2.718911 2.520783 1.488954 0.000000 5 C 2.395989 2.890430 2.492160 1.383636 0.000000 6 C 1.383617 2.492507 2.889950 2.395952 1.407274 7 H 1.102347 2.203851 3.506601 3.808661 3.401389 8 H 2.115164 1.126463 2.169451 3.259149 3.478652 9 H 3.257093 2.169449 1.126502 2.114899 2.983903 10 H 3.808599 3.506395 2.203923 1.102333 2.165807 11 H 3.390295 3.986904 3.476507 2.166561 1.099606 12 H 2.166514 3.476827 3.986354 3.390329 2.174604 13 H 3.299020 2.179686 1.123941 2.155450 3.387478 14 H 2.155064 1.123972 2.179662 3.296958 3.833124 15 C 2.842421 2.940341 3.481862 3.778190 4.172981 16 C 2.199999 2.844453 3.197983 2.939994 2.983245 17 C 2.939781 3.196721 2.845762 2.200002 2.632552 18 C 3.778148 3.480414 2.942076 2.842238 3.769011 19 H 2.410424 3.492959 4.041576 3.630891 3.256559 20 H 3.630590 4.040616 3.494039 2.410502 2.605326 21 O 3.378124 3.466233 4.333663 4.845606 5.155555 22 O 4.845496 4.332317 3.467750 3.377715 4.508813 23 O 3.718260 3.337373 3.339089 3.718122 4.525320 6 7 8 9 10 6 C 0.000000 7 H 2.165714 0.000000 8 H 2.986252 2.591147 0.000000 9 H 3.475398 4.213158 2.258996 0.000000 10 H 3.401410 4.888173 4.215166 2.592223 0.000000 11 H 2.174605 4.307172 4.514235 3.834387 2.515345 12 H 1.099612 2.515145 3.836616 4.510416 4.307323 13 H 3.834463 4.169672 2.899927 1.799439 2.484108 14 H 3.386760 2.484521 1.799587 2.902054 4.167054 15 C 3.769354 2.958671 3.961399 4.567240 4.459765 16 C 2.632872 2.581619 3.901363 4.288025 3.674406 17 C 2.983171 3.674420 4.287550 3.902603 2.581415 18 C 4.172933 4.460066 4.565709 3.964511 2.958057 19 H 2.605776 2.485964 4.417368 5.063567 4.408448 20 H 3.256357 4.408283 5.064009 4.418245 2.485995 21 O 4.509357 3.107898 4.288827 5.333460 5.599364 22 O 5.155337 5.599622 5.332068 4.292756 3.106961 23 O 4.525475 4.106222 4.375820 4.378845 4.105636 11 12 13 14 15 11 H 0.000000 12 H 2.501122 0.000000 13 H 4.309367 4.930341 0.000000 14 H 4.928837 4.308850 2.291953 0.000000 15 C 5.066412 4.469154 3.320417 2.402383 0.000000 16 C 3.746893 3.247150 3.404020 2.889788 1.489412 17 C 3.246485 3.747142 2.894585 3.399063 2.324996 18 C 4.468471 5.066647 2.407919 3.315102 2.278751 19 H 3.851219 2.837865 4.411114 3.634390 2.252109 20 H 2.836939 3.851323 3.638448 4.406557 3.354171 21 O 6.087609 5.095244 4.169919 2.680173 1.220151 22 O 5.094349 6.087650 2.684311 4.165111 3.406467 23 O 5.387836 5.388298 2.747042 2.741414 1.409965 16 17 18 19 20 16 C 0.000000 17 C 1.398699 0.000000 18 C 2.324991 1.489387 0.000000 19 H 1.092072 2.232729 3.354171 0.000000 20 H 2.232697 1.092084 2.252090 2.711359 0.000000 21 O 2.504481 3.532853 3.406450 2.930665 4.541384 22 O 3.532844 2.504435 1.220153 4.541388 2.930627 23 O 2.359456 2.359438 1.409951 3.351213 3.351195 21 22 23 21 O 0.000000 22 O 4.438919 0.000000 23 O 2.235148 2.235158 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 -1.384350 -1.359745 0.142455 2 6 0 -0.962120 -0.761108 1.438741 3 6 0 -0.964152 0.760608 1.439375 4 6 0 -1.384844 1.359167 0.142559 5 6 0 -2.295718 0.703225 -0.666451 6 6 0 -2.295614 -0.704049 -0.666284 7 1 0 -1.216800 -2.444382 0.039211 8 1 0 -1.679639 -1.131047 2.224382 9 1 0 -1.685003 1.127943 2.223241 10 1 0 -1.217294 2.443792 0.039344 11 1 0 -2.885496 1.250020 -1.416325 12 1 0 -2.885648 -1.251103 -1.415776 13 1 0 0.047911 1.146980 1.738854 14 1 0 0.051978 -1.144965 1.734664 15 6 0 1.423913 -1.139073 -0.237442 16 6 0 0.299628 -0.699400 -1.109807 17 6 0 0.299224 0.699298 -1.109838 18 6 0 1.423292 1.139678 -0.237594 19 1 0 -0.089790 -1.355890 -1.890829 20 1 0 -0.090534 1.355468 -1.890976 21 8 0 1.882362 -2.218997 0.097754 22 8 0 1.881046 2.219921 0.097532 23 8 0 2.073438 0.000523 0.279704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168237 0.8820862 0.6764939 ********************************************************************** 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 -- -1.55729 -1.45646 -1.44639 -1.37127 -1.23668 Alpha occ. eigenvalues -- -1.18828 -1.18285 -0.97237 -0.89410 -0.86647 Alpha occ. eigenvalues -- -0.83323 -0.81353 -0.68108 -0.66454 -0.65468 Alpha occ. eigenvalues -- -0.64494 -0.63322 -0.59212 -0.58308 -0.57122 Alpha occ. eigenvalues -- -0.55602 -0.55030 -0.54518 -0.53058 -0.52121 Alpha occ. eigenvalues -- -0.47890 -0.46856 -0.45636 -0.45535 -0.44449 Alpha occ. eigenvalues -- -0.43412 -0.42688 -0.36891 -0.34145 Alpha virt. eigenvalues -- -0.04189 -0.01920 0.03526 0.05096 0.06232 Alpha virt. eigenvalues -- 0.06519 0.09034 0.10374 0.11634 0.11950 Alpha virt. eigenvalues -- 0.12450 0.12895 0.13441 0.13836 0.14279 Alpha virt. eigenvalues -- 0.14552 0.14903 0.15342 0.15657 0.15938 Alpha virt. eigenvalues -- 0.15945 0.16534 0.17812 0.18307 0.19262 Alpha virt. eigenvalues -- 0.19383 0.22467 0.22808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.094633 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149788 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.149804 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.094627 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148576 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148609 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 0.862008 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.896980 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897046 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861986 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860951 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860956 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 0.893876 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.893938 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.676896 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.198041 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.197955 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.676897 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 H 0.826022 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826035 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.260163 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.260168 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264043 Mulliken atomic charges: 1 1 C -0.094633 2 C -0.149788 3 C -0.149804 4 C -0.094627 5 C -0.148576 6 C -0.148609 7 H 0.137992 8 H 0.103020 9 H 0.102954 10 H 0.138014 11 H 0.139049 12 H 0.139044 13 H 0.106124 14 H 0.106062 15 C 0.323104 16 C -0.198041 17 C -0.197955 18 C 0.323103 19 H 0.173978 20 H 0.173965 21 O -0.260163 22 O -0.260168 23 O -0.264043 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043359 2 C 0.059294 3 C 0.059273 4 C 0.043387 5 C -0.009526 6 C -0.009564 15 C 0.323104 16 C -0.024063 17 C -0.023990 18 C 0.323103 21 O -0.260163 22 O -0.260168 23 O -0.264043 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0520 Y= -0.0012 Z= -1.8523 Tot= 5.3809 N-N= 4.706081615169D+02 E-N=-8.433178119472D+02 KE=-4.715631124862D+01 1|1|UNPC-CHWS-263|FOpt|RAM1|ZDO|C10H10O3|SP4109|13-Dec-2011|0||# opt=m odredundant am1 geom=connectivity||Title Card Required||0,1|C,0.773125 8315,0.4409911565,0.7281290104|C,2.0333959133,-0.154331703,0.204381359 4|C,2.0567418255,-1.6751852014,0.2500176066|C,0.8161452278,-2.27626400 36,0.8126976925|C,-0.4035453385,-1.6445512813,0.6461373542|C,-0.425746 3498,-0.2381413237,0.6021060502|H,0.789462898,1.5315584978,0.888021177 1|H,2.1409762552,0.1841049454,-0.8646400869|H,2.1725191037,-2.07366646 11,-0.7972718684|H,0.8670260851,-3.3536238123,1.0403938972|H,-1.347170 5139,-2.2044483554,0.7183822958|H,-1.3866632622,0.2951241609,0.6397063 382|H,2.9574150121,-2.0295792743,0.8213624632|H,2.9204959451,0.2611303 611,0.7555235349|C,2.3515796172,0.3191725901,3.0888497185|C,0.96054580 68,-0.1507454376,2.8387493631|C,0.9825135352,-1.548596571,2.882197615| C,2.3873182935,-1.9581954035,3.1597313785|H,0.1071080634,0.4989797322, 3.0439876322|H,0.14965341,-2.2107337439,3.1282997033|O,2.8890890034,1. 4110560267,3.176269867|O,2.9586919012,-3.0251726347,3.3142152767|O,3.1 872495062,-0.8022074339,3.2681923913||Version=IA32W-G09RevB.01|State=1 -A|HF=-0.0509875|RMSD=7.331e-009|RMSF=2.285e-003|Dipole=-1.8621063,-0. 0606218,-1.0052613|PG=C01 [X(C10H10O3)]||@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 17:43:08 2011.