Entering Link 1 = C:\G09W\l1.exe PID= 4488. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 06-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\leb09\lab year 3\3rdyearcomplab\dielsalder_product_opt.chk ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=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=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=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; ------------ opt products ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.07333 0.13249 0.04877 C 0.5032 -0.19423 -1.33248 C 1.08042 -1.56729 -1.66396 C 1.54196 -2.03703 -0.28739 H -0.56313 -0.1973 -1.24395 H 0.37507 -2.20007 -2.16091 O 1.98155 -0.89092 0.51494 O 0.73733 1.13483 0.7314 O 1.55672 -3.23484 0.09809 C 0.77213 -0.01573 -3.78463 H -0.01492 0.19832 -4.47719 C 0.97386 0.71697 -2.4376 H 0.47737 1.66461 -2.41837 C 2.51039 0.9429 -2.32496 H 2.80174 1.34006 -3.27485 H 2.79193 1.62357 -1.54887 C 3.21142 -0.40434 -2.05054 H 4.19429 -0.36959 -2.47204 H 3.2874 -0.62663 -1.00665 C 2.30075 -1.44697 -2.6331 H 2.78509 -2.39647 -2.72669 C 1.73688 -0.95772 -3.98071 H 2.05187 -1.31697 -4.93812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5296 estimate D2E/DX2 ! ! R2 R(1,7) 1.4455 estimate D2E/DX2 ! ! R3 R(1,8) 1.2584 estimate D2E/DX2 ! ! R4 R(2,3) 1.5259 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,12) 1.5077 estimate D2E/DX2 ! ! R7 R(3,4) 1.526 estimate D2E/DX2 ! ! R8 R(3,6) 1.07 estimate D2E/DX2 ! ! R9 R(3,20) 1.563 estimate D2E/DX2 ! ! R10 R(4,7) 1.4665 estimate D2E/DX2 ! ! R11 R(4,9) 1.2584 estimate D2E/DX2 ! ! R12 R(10,11) 1.07 estimate D2E/DX2 ! ! R13 R(10,12) 1.5466 estimate D2E/DX2 ! ! R14 R(10,22) 1.3625 estimate D2E/DX2 ! ! R15 R(12,13) 1.07 estimate D2E/DX2 ! ! R16 R(12,14) 1.5571 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(14,17) 1.5433 estimate D2E/DX2 ! ! R20 R(17,18) 1.07 estimate D2E/DX2 ! ! R21 R(17,19) 1.07 estimate D2E/DX2 ! ! R22 R(17,20) 1.5019 estimate D2E/DX2 ! ! R23 R(20,21) 1.07 estimate D2E/DX2 ! ! R24 R(20,22) 1.5406 estimate D2E/DX2 ! ! R25 R(22,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,7) 111.9736 estimate D2E/DX2 ! ! A2 A(2,1,8) 124.0883 estimate D2E/DX2 ! ! A3 A(7,1,8) 123.8306 estimate D2E/DX2 ! ! A4 A(1,2,3) 104.3221 estimate D2E/DX2 ! ! A5 A(1,2,5) 107.2985 estimate D2E/DX2 ! ! A6 A(1,2,12) 114.611 estimate D2E/DX2 ! ! A7 A(3,2,5) 113.1026 estimate D2E/DX2 ! ! A8 A(3,2,12) 105.457 estimate D2E/DX2 ! ! A9 A(5,2,12) 111.9308 estimate D2E/DX2 ! ! A10 A(2,3,4) 101.2707 estimate D2E/DX2 ! ! A11 A(2,3,6) 112.5614 estimate D2E/DX2 ! ! A12 A(2,3,20) 111.148 estimate D2E/DX2 ! ! A13 A(4,3,6) 115.8683 estimate D2E/DX2 ! ! A14 A(4,3,20) 110.298 estimate D2E/DX2 ! ! A15 A(6,3,20) 105.7972 estimate D2E/DX2 ! ! A16 A(3,4,7) 110.0982 estimate D2E/DX2 ! ! A17 A(3,4,9) 124.9517 estimate D2E/DX2 ! ! A18 A(7,4,9) 124.946 estimate D2E/DX2 ! ! A19 A(1,7,4) 100.8675 estimate D2E/DX2 ! ! A20 A(11,10,12) 124.3953 estimate D2E/DX2 ! ! A21 A(11,10,22) 124.4696 estimate D2E/DX2 ! ! A22 A(12,10,22) 111.1307 estimate D2E/DX2 ! ! A23 A(2,12,10) 108.1417 estimate D2E/DX2 ! ! A24 A(2,12,13) 112.1619 estimate D2E/DX2 ! ! A25 A(2,12,14) 110.0424 estimate D2E/DX2 ! ! A26 A(10,12,13) 112.0055 estimate D2E/DX2 ! ! A27 A(10,12,14) 105.0969 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.152 estimate D2E/DX2 ! ! A29 A(12,14,15) 104.9706 estimate D2E/DX2 ! ! A30 A(12,14,16) 113.8543 estimate D2E/DX2 ! ! A31 A(12,14,17) 109.538 estimate D2E/DX2 ! ! A32 A(15,14,16) 109.641 estimate D2E/DX2 ! ! A33 A(15,14,17) 110.9891 estimate D2E/DX2 ! ! A34 A(16,14,17) 107.8684 estimate D2E/DX2 ! ! A35 A(14,17,18) 108.5936 estimate D2E/DX2 ! ! A36 A(14,17,19) 112.7732 estimate D2E/DX2 ! ! A37 A(14,17,20) 105.1655 estimate D2E/DX2 ! ! A38 A(18,17,19) 109.0165 estimate D2E/DX2 ! ! A39 A(18,17,20) 115.2589 estimate D2E/DX2 ! ! A40 A(19,17,20) 106.0962 estimate D2E/DX2 ! ! A41 A(3,20,17) 106.639 estimate D2E/DX2 ! ! A42 A(3,20,21) 109.8362 estimate D2E/DX2 ! ! A43 A(3,20,22) 106.3241 estimate D2E/DX2 ! ! A44 A(17,20,21) 112.0545 estimate D2E/DX2 ! ! A45 A(17,20,22) 109.9234 estimate D2E/DX2 ! ! A46 A(21,20,22) 111.7761 estimate D2E/DX2 ! ! A47 A(10,22,20) 110.6605 estimate D2E/DX2 ! ! A48 A(10,22,23) 124.7025 estimate D2E/DX2 ! ! A49 A(20,22,23) 124.6334 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 3.0614 estimate D2E/DX2 ! ! D2 D(7,1,2,5) 123.304 estimate D2E/DX2 ! ! D3 D(7,1,2,12) -111.7414 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -173.2898 estimate D2E/DX2 ! ! D5 D(8,1,2,5) -53.0472 estimate D2E/DX2 ! ! D6 D(8,1,2,12) 71.9074 estimate D2E/DX2 ! ! D7 D(2,1,7,4) -22.1901 estimate D2E/DX2 ! ! D8 D(8,1,7,4) 154.1722 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 16.7466 estimate D2E/DX2 ! ! D10 D(1,2,3,6) 141.1177 estimate D2E/DX2 ! ! D11 D(1,2,3,20) -100.4058 estimate D2E/DX2 ! ! D12 D(5,2,3,4) -99.5206 estimate D2E/DX2 ! ! D13 D(5,2,3,6) 24.8505 estimate D2E/DX2 ! ! D14 D(5,2,3,20) 143.327 estimate D2E/DX2 ! ! D15 D(12,2,3,4) 137.847 estimate D2E/DX2 ! ! D16 D(12,2,3,6) -97.7819 estimate D2E/DX2 ! ! D17 D(12,2,3,20) 20.6946 estimate D2E/DX2 ! ! D18 D(1,2,12,10) 159.0089 estimate D2E/DX2 ! ! D19 D(1,2,12,13) -76.9899 estimate D2E/DX2 ! ! D20 D(1,2,12,14) 44.7238 estimate D2E/DX2 ! ! D21 D(3,2,12,10) 44.8691 estimate D2E/DX2 ! ! D22 D(3,2,12,13) 168.8703 estimate D2E/DX2 ! ! D23 D(3,2,12,14) -69.416 estimate D2E/DX2 ! ! D24 D(5,2,12,10) -78.5112 estimate D2E/DX2 ! ! D25 D(5,2,12,13) 45.49 estimate D2E/DX2 ! ! D26 D(5,2,12,14) 167.2038 estimate D2E/DX2 ! ! D27 D(2,3,4,7) -32.6016 estimate D2E/DX2 ! ! D28 D(2,3,4,9) 148.1024 estimate D2E/DX2 ! ! D29 D(6,3,4,7) -154.7028 estimate D2E/DX2 ! ! D30 D(6,3,4,9) 26.0012 estimate D2E/DX2 ! ! D31 D(20,3,4,7) 85.1695 estimate D2E/DX2 ! ! D32 D(20,3,4,9) -94.1265 estimate D2E/DX2 ! ! D33 D(2,3,20,17) 49.2877 estimate D2E/DX2 ! ! D34 D(2,3,20,21) 170.9173 estimate D2E/DX2 ! ! D35 D(2,3,20,22) -67.9783 estimate D2E/DX2 ! ! D36 D(4,3,20,17) -62.213 estimate D2E/DX2 ! ! D37 D(4,3,20,21) 59.4167 estimate D2E/DX2 ! ! D38 D(4,3,20,22) -179.479 estimate D2E/DX2 ! ! D39 D(6,3,20,17) 171.7651 estimate D2E/DX2 ! ! D40 D(6,3,20,21) -66.6053 estimate D2E/DX2 ! ! D41 D(6,3,20,22) 54.4991 estimate D2E/DX2 ! ! D42 D(3,4,7,1) 34.1018 estimate D2E/DX2 ! ! D43 D(9,4,7,1) -146.6021 estimate D2E/DX2 ! ! D44 D(11,10,12,2) 104.0087 estimate D2E/DX2 ! ! D45 D(11,10,12,13) -20.0863 estimate D2E/DX2 ! ! D46 D(11,10,12,14) -138.4799 estimate D2E/DX2 ! ! D47 D(22,10,12,2) -76.7238 estimate D2E/DX2 ! ! D48 D(22,10,12,13) 159.1811 estimate D2E/DX2 ! ! D49 D(22,10,12,14) 40.7875 estimate D2E/DX2 ! ! D50 D(11,10,22,20) -155.02 estimate D2E/DX2 ! ! D51 D(11,10,22,23) 24.3144 estimate D2E/DX2 ! ! D52 D(12,10,22,20) 25.7133 estimate D2E/DX2 ! ! D53 D(12,10,22,23) -154.9523 estimate D2E/DX2 ! ! D54 D(2,12,14,15) 163.7982 estimate D2E/DX2 ! ! D55 D(2,12,14,16) -76.2894 estimate D2E/DX2 ! ! D56 D(2,12,14,17) 44.5681 estimate D2E/DX2 ! ! D57 D(10,12,14,15) 47.5859 estimate D2E/DX2 ! ! D58 D(10,12,14,16) 167.4982 estimate D2E/DX2 ! ! D59 D(10,12,14,17) -71.6443 estimate D2E/DX2 ! ! D60 D(13,12,14,15) -72.7135 estimate D2E/DX2 ! ! D61 D(13,12,14,16) 47.1988 estimate D2E/DX2 ! ! D62 D(13,12,14,17) 168.0564 estimate D2E/DX2 ! ! D63 D(12,14,17,18) 150.314 estimate D2E/DX2 ! ! D64 D(12,14,17,19) -88.75 estimate D2E/DX2 ! ! D65 D(12,14,17,20) 26.4215 estimate D2E/DX2 ! ! D66 D(15,14,17,18) 34.8636 estimate D2E/DX2 ! ! D67 D(15,14,17,19) 155.7996 estimate D2E/DX2 ! ! D68 D(15,14,17,20) -89.0289 estimate D2E/DX2 ! ! D69 D(16,14,17,18) -85.2648 estimate D2E/DX2 ! ! D70 D(16,14,17,19) 35.6712 estimate D2E/DX2 ! ! D71 D(16,14,17,20) 150.8427 estimate D2E/DX2 ! ! D72 D(14,17,20,3) -74.1798 estimate D2E/DX2 ! ! D73 D(14,17,20,21) 165.6083 estimate D2E/DX2 ! ! D74 D(14,17,20,22) 40.6769 estimate D2E/DX2 ! ! D75 D(18,17,20,3) 166.2711 estimate D2E/DX2 ! ! D76 D(18,17,20,21) 46.0591 estimate D2E/DX2 ! ! D77 D(18,17,20,22) -78.8722 estimate D2E/DX2 ! ! D78 D(19,17,20,3) 45.5314 estimate D2E/DX2 ! ! D79 D(19,17,20,21) -74.6805 estimate D2E/DX2 ! ! D80 D(19,17,20,22) 160.3881 estimate D2E/DX2 ! ! D81 D(3,20,22,10) 39.9882 estimate D2E/DX2 ! ! D82 D(3,20,22,23) -139.3467 estimate D2E/DX2 ! ! D83 D(17,20,22,10) -75.0687 estimate D2E/DX2 ! ! D84 D(17,20,22,23) 105.5963 estimate D2E/DX2 ! ! D85 D(21,20,22,10) 159.84 estimate D2E/DX2 ! ! D86 D(21,20,22,23) -19.495 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073329 0.132493 0.048767 2 6 0 0.503201 -0.194229 -1.332482 3 6 0 1.080424 -1.567289 -1.663955 4 6 0 1.541958 -2.037026 -0.287387 5 1 0 -0.563126 -0.197298 -1.243951 6 1 0 0.375069 -2.200069 -2.160909 7 8 0 1.981548 -0.890918 0.514943 8 8 0 0.737329 1.134832 0.731403 9 8 0 1.556723 -3.234842 0.098088 10 6 0 0.772127 -0.015726 -3.784630 11 1 0 -0.014922 0.198323 -4.477189 12 6 0 0.973865 0.716969 -2.437602 13 1 0 0.477366 1.664607 -2.418366 14 6 0 2.510389 0.942899 -2.324962 15 1 0 2.801737 1.340060 -3.274846 16 1 0 2.791932 1.623574 -1.548872 17 6 0 3.211423 -0.404342 -2.050539 18 1 0 4.194290 -0.369593 -2.472043 19 1 0 3.287400 -0.626632 -1.006646 20 6 0 2.300753 -1.446967 -2.633101 21 1 0 2.785086 -2.396474 -2.726688 22 6 0 1.736879 -0.957717 -3.980710 23 1 0 2.051866 -1.316965 -4.938115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529589 0.000000 3 C 2.413033 1.525894 0.000000 4 C 2.244867 2.359479 1.525977 0.000000 5 H 2.111366 1.070000 2.180489 2.954825 0.000000 6 H 3.288021 2.173961 1.070000 2.213210 2.394183 7 O 1.445527 2.466548 2.452977 1.466471 3.170201 8 O 1.258400 2.465935 3.627245 3.427250 2.714364 9 O 3.402212 3.521614 2.472325 1.258400 3.939733 10 C 3.848068 2.473301 2.645687 4.112056 2.875921 11 H 4.655417 3.211189 3.497349 4.997509 3.303161 12 C 2.556078 1.507678 2.414066 3.539864 2.150122 13 H 2.964674 2.152924 3.373124 4.401877 2.434864 14 C 2.890759 2.511350 2.963575 3.737583 3.451829 15 H 3.935990 3.377882 3.743069 4.681524 4.220226 16 H 2.780174 2.930789 3.622721 4.068633 3.829486 17 C 3.044130 2.809665 2.458262 2.926001 3.865316 18 H 4.043139 3.866974 3.432731 3.819414 4.916391 19 H 2.567543 2.836354 2.487496 2.356505 3.881648 20 C 3.345696 2.547971 1.562986 2.535018 3.419534 21 H 4.126613 3.464201 2.173205 2.761296 4.271464 22 C 4.226765 3.019601 2.483922 3.852732 3.654875 23 H 5.284644 4.081604 3.424396 4.733684 4.662477 6 7 8 9 10 6 H 0.000000 7 O 3.384499 0.000000 8 O 4.429251 2.387173 0.000000 9 O 2.751387 2.418310 4.490717 0.000000 10 C 2.750542 4.551372 4.660424 5.104292 0.000000 11 H 3.357012 5.485774 5.345312 5.932103 1.070000 12 C 2.990689 3.509735 3.205175 4.731411 1.546618 13 H 3.874593 4.171040 3.204573 5.612678 2.185654 14 C 3.803256 3.421639 3.538636 4.922821 2.463971 15 H 4.434195 4.473529 4.511533 5.818631 2.493463 16 H 4.564654 3.352420 3.108040 5.276592 3.430093 17 C 3.358828 2.886355 4.028573 3.919995 3.017990 18 H 4.246633 3.753677 4.947316 4.666046 3.682296 19 H 3.505667 2.022456 3.553369 3.319403 3.796973 20 C 2.120940 3.212672 4.519941 3.348055 2.389805 21 H 2.483317 3.663405 5.349936 3.192350 3.292295 22 C 2.590298 4.502801 5.251845 4.674864 1.362549 23 H 3.362201 5.470128 6.315279 5.411724 2.159047 11 12 13 14 15 11 H 0.000000 12 C 2.325212 0.000000 13 H 2.575090 1.070000 0.000000 14 C 3.400540 1.557125 2.159345 0.000000 15 H 3.268450 2.104837 2.498318 1.070000 0.000000 16 H 4.299397 2.217463 2.472837 1.070000 1.749132 17 C 4.081805 2.532553 3.448321 1.543313 2.170185 18 H 4.696871 3.398962 4.237497 2.140045 2.346616 19 H 4.861127 3.034031 3.890890 2.192061 3.041131 20 C 3.386737 2.545873 3.612858 2.418751 2.903505 21 H 4.199675 3.613532 4.681133 3.374649 3.776564 22 C 2.156786 2.401655 3.302102 2.636696 2.629058 23 H 2.603875 3.398756 4.209271 3.485083 3.223128 16 17 18 19 20 16 H 0.000000 17 C 2.130748 0.000000 18 H 2.606064 1.070000 0.000000 19 H 2.367050 1.070000 1.742386 0.000000 20 C 3.293180 1.501921 2.184527 2.071661 0.000000 21 H 4.189043 2.146516 2.481722 2.518572 1.070000 22 C 3.700005 2.491197 2.942929 3.370281 1.540574 23 H 4.547685 3.242768 3.401323 4.178463 2.322054 21 22 23 21 H 0.000000 22 C 2.177460 0.000000 23 H 2.567754 1.070000 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 -1.303744 1.160172 -0.125734 2 6 0 -0.111743 0.640449 -0.931130 3 6 0 -0.115982 -0.865089 -0.682750 4 6 0 -1.526265 -1.073602 -0.138479 5 1 0 -0.283544 0.897457 -1.955499 6 1 0 0.134091 -1.426388 -1.558710 7 8 0 -1.952949 0.106229 0.620782 8 8 0 -1.716725 2.348255 -0.164145 9 8 0 -2.216933 -2.112300 -0.304781 10 6 0 2.311579 0.147194 -0.968908 11 1 0 2.970364 0.355017 -1.786044 12 6 0 1.231801 1.123786 -0.447013 13 1 0 1.427934 2.133368 -0.742268 14 6 0 1.308318 1.021341 1.104853 15 1 0 2.350272 1.097895 1.335876 16 1 0 0.769007 1.790968 1.616439 17 6 0 0.739440 -0.338853 1.560993 18 1 0 1.232622 -0.629021 2.465135 19 1 0 -0.316134 -0.309428 1.733615 20 6 0 0.944995 -1.261923 0.394179 21 1 0 0.818743 -2.288790 0.667133 22 6 0 2.324471 -1.005038 -0.241765 23 1 0 3.172296 -1.649173 -0.136010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2845234 0.9057691 0.6885712 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 835.3186278913 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.499731850 A.U. after 16 cycles Convg = 0.8570D-08 -V/T = 2.0051 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.23718 -19.18466 -19.17940 -10.35822 -10.35624 Alpha occ. eigenvalues -- -10.23366 -10.23188 -10.21827 -10.21803 -10.20603 Alpha occ. eigenvalues -- -10.20503 -10.18876 -10.18382 -1.13619 -1.07453 Alpha occ. eigenvalues -- -1.04334 -0.91644 -0.81427 -0.79515 -0.76954 Alpha occ. eigenvalues -- -0.68897 -0.64990 -0.63640 -0.61283 -0.58351 Alpha occ. eigenvalues -- -0.55407 -0.53406 -0.52438 -0.48878 -0.47152 Alpha occ. eigenvalues -- -0.46842 -0.45081 -0.44745 -0.43606 -0.42154 Alpha occ. eigenvalues -- -0.41775 -0.41192 -0.40307 -0.39386 -0.37892 Alpha occ. eigenvalues -- -0.34792 -0.34288 -0.32895 -0.32027 -0.30203 Alpha occ. eigenvalues -- -0.28906 -0.25685 Alpha virt. eigenvalues -- -0.05897 -0.05342 -0.02170 0.06474 0.08950 Alpha virt. eigenvalues -- 0.10266 0.11041 0.12092 0.13397 0.14550 Alpha virt. eigenvalues -- 0.14730 0.15282 0.15855 0.16816 0.18665 Alpha virt. eigenvalues -- 0.19212 0.20274 0.21109 0.21579 0.23723 Alpha virt. eigenvalues -- 0.24175 0.26601 0.30121 0.30515 0.31433 Alpha virt. eigenvalues -- 0.33612 0.36096 0.40128 0.50309 0.51823 Alpha virt. eigenvalues -- 0.53778 0.54500 0.55398 0.57248 0.58341 Alpha virt. eigenvalues -- 0.59010 0.59799 0.61009 0.61404 0.62590 Alpha virt. eigenvalues -- 0.63679 0.64499 0.65332 0.65520 0.68827 Alpha virt. eigenvalues -- 0.70069 0.71465 0.74856 0.76105 0.76215 Alpha virt. eigenvalues -- 0.79157 0.83228 0.83859 0.85095 0.86097 Alpha virt. eigenvalues -- 0.87594 0.87845 0.88944 0.90937 0.92555 Alpha virt. eigenvalues -- 0.93208 0.95222 0.96479 0.97851 0.98780 Alpha virt. eigenvalues -- 1.00172 1.00815 1.02187 1.06770 1.07396 Alpha virt. eigenvalues -- 1.08734 1.11070 1.15062 1.16246 1.20839 Alpha virt. eigenvalues -- 1.22511 1.28547 1.32231 1.36054 1.39365 Alpha virt. eigenvalues -- 1.43751 1.46321 1.53917 1.63405 1.81099 Alpha virt. eigenvalues -- 1.88785 1.95808 2.01685 2.05374 2.52822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871805 0.125357 -0.044678 -0.004620 -0.034124 0.004614 2 C 0.125357 5.880664 0.062562 -0.041573 0.377402 -0.030757 3 C -0.044678 0.062562 5.842924 0.112300 -0.036692 0.366285 4 C -0.004620 -0.041573 0.112300 4.920286 0.002533 -0.021097 5 H -0.034124 0.377402 -0.036692 0.002533 0.518667 -0.004357 6 H 0.004614 -0.030757 0.366285 -0.021097 -0.004357 0.527603 7 O 0.080814 -0.115447 -0.096809 0.066052 0.002519 0.001922 8 O 0.500625 -0.090811 0.004190 0.000583 -0.001661 -0.000046 9 O 0.000562 0.003342 -0.084910 0.504978 0.000075 -0.000942 10 C 0.004944 -0.054564 -0.032703 0.002667 -0.005094 0.005330 11 H -0.000149 0.004115 -0.000358 -0.000007 0.000655 -0.000204 12 C -0.027711 0.215944 -0.034159 0.003433 -0.019272 0.000136 13 H -0.001223 -0.041433 0.008128 -0.000134 -0.005050 -0.000233 14 C -0.008116 -0.046456 -0.031350 0.000023 0.005052 0.000152 15 H 0.000018 0.008120 0.000236 -0.000018 -0.000189 0.000022 16 H 0.007382 -0.005994 0.000467 0.000026 -0.000033 -0.000011 17 C 0.003063 -0.027086 -0.062375 -0.002632 0.000036 0.007071 18 H -0.000241 -0.000071 0.006405 -0.000024 0.000012 -0.000159 19 H -0.007538 0.005670 -0.006528 -0.006221 -0.000069 0.000233 20 C -0.003756 -0.022712 0.291442 -0.031629 0.003067 -0.035701 21 H -0.000003 0.006993 -0.055361 0.000860 -0.000106 -0.003256 22 C 0.000551 -0.026244 -0.036421 0.004082 0.000032 -0.001814 23 H 0.000015 -0.000194 0.002485 -0.000089 0.000013 0.000799 7 8 9 10 11 12 1 C 0.080814 0.500625 0.000562 0.004944 -0.000149 -0.027711 2 C -0.115447 -0.090811 0.003342 -0.054564 0.004115 0.215944 3 C -0.096809 0.004190 -0.084910 -0.032703 -0.000358 -0.034159 4 C 0.066052 0.000583 0.504978 0.002667 -0.000007 0.003433 5 H 0.002519 -0.001661 0.000075 -0.005094 0.000655 -0.019272 6 H 0.001922 -0.000046 -0.000942 0.005330 -0.000204 0.000136 7 O 8.618787 -0.063404 -0.057704 -0.000249 0.000001 0.002747 8 O -0.063404 8.039526 0.000000 -0.000021 0.000000 0.002708 9 O -0.057704 0.000000 8.013043 -0.000008 0.000000 -0.000097 10 C -0.000249 -0.000021 -0.000008 5.061535 0.367382 0.365687 11 H 0.000001 0.000000 0.000000 0.367382 0.564435 -0.038095 12 C 0.002747 0.002708 -0.000097 0.365687 -0.038095 5.166534 13 H 0.000061 0.002421 0.000001 -0.033566 -0.004564 0.378548 14 C 0.000579 -0.001733 -0.000001 -0.056369 0.002483 0.355587 15 H -0.000024 0.000009 0.000000 -0.001947 0.000934 -0.049748 16 H -0.000444 0.001084 0.000000 0.005531 -0.000088 -0.029598 17 C -0.013022 -0.000072 -0.000206 -0.021649 -0.000290 -0.050935 18 H 0.000650 -0.000004 -0.000014 0.000196 0.000018 0.005143 19 H 0.010390 -0.000465 -0.000739 0.000174 0.000021 -0.002878 20 C -0.002069 -0.000006 0.000222 -0.068902 0.005514 -0.017881 21 H 0.000129 0.000002 0.002334 0.006745 -0.000145 -0.000460 22 C -0.000158 -0.000004 -0.000088 0.601839 -0.039136 -0.072678 23 H 0.000000 0.000000 -0.000001 -0.039881 -0.003595 0.005549 13 14 15 16 17 18 1 C -0.001223 -0.008116 0.000018 0.007382 0.003063 -0.000241 2 C -0.041433 -0.046456 0.008120 -0.005994 -0.027086 -0.000071 3 C 0.008128 -0.031350 0.000236 0.000467 -0.062375 0.006405 4 C -0.000134 0.000023 -0.000018 0.000026 -0.002632 -0.000024 5 H -0.005050 0.005052 -0.000189 -0.000033 0.000036 0.000012 6 H -0.000233 0.000152 0.000022 -0.000011 0.007071 -0.000159 7 O 0.000061 0.000579 -0.000024 -0.000444 -0.013022 0.000650 8 O 0.002421 -0.001733 0.000009 0.001084 -0.000072 -0.000004 9 O 0.000001 -0.000001 0.000000 0.000000 -0.000206 -0.000014 10 C -0.033566 -0.056369 -0.001947 0.005531 -0.021649 0.000196 11 H -0.004564 0.002483 0.000934 -0.000088 -0.000290 0.000018 12 C 0.378548 0.355587 -0.049748 -0.029598 -0.050935 0.005143 13 H 0.582163 -0.039944 -0.001242 -0.002681 0.005686 -0.000145 14 C -0.039944 5.173653 0.377981 0.363025 0.326176 -0.035801 15 H -0.001242 0.377981 0.576437 -0.028885 -0.032499 -0.007978 16 H -0.002681 0.363025 -0.028885 0.575453 -0.040387 0.001496 17 C 0.005686 0.326176 -0.032499 -0.040387 5.238022 0.372837 18 H -0.000145 -0.035801 -0.007978 0.001496 0.372837 0.574247 19 H -0.000172 -0.036687 0.004389 -0.005848 0.383770 -0.025878 20 C 0.000237 -0.063140 -0.005090 0.006413 0.286908 -0.026923 21 H -0.000006 0.007400 -0.000190 -0.000178 -0.037995 -0.005316 22 C 0.006121 -0.032739 0.009146 0.002028 -0.058269 -0.003065 23 H -0.000140 -0.000511 -0.000482 0.000000 0.004244 0.000444 19 20 21 22 23 1 C -0.007538 -0.003756 -0.000003 0.000551 0.000015 2 C 0.005670 -0.022712 0.006993 -0.026244 -0.000194 3 C -0.006528 0.291442 -0.055361 -0.036421 0.002485 4 C -0.006221 -0.031629 0.000860 0.004082 -0.000089 5 H -0.000069 0.003067 -0.000106 0.000032 0.000013 6 H 0.000233 -0.035701 -0.003256 -0.001814 0.000799 7 O 0.010390 -0.002069 0.000129 -0.000158 0.000000 8 O -0.000465 -0.000006 0.000002 -0.000004 0.000000 9 O -0.000739 0.000222 0.002334 -0.000088 -0.000001 10 C 0.000174 -0.068902 0.006745 0.601839 -0.039881 11 H 0.000021 0.005514 -0.000145 -0.039136 -0.003595 12 C -0.002878 -0.017881 -0.000460 -0.072678 0.005549 13 H -0.000172 0.000237 -0.000006 0.006121 -0.000140 14 C -0.036687 -0.063140 0.007400 -0.032739 -0.000511 15 H 0.004389 -0.005090 -0.000190 0.009146 -0.000482 16 H -0.005848 0.006413 -0.000178 0.002028 0.000000 17 C 0.383770 0.286908 -0.037995 -0.058269 0.004244 18 H -0.025878 -0.026923 -0.005316 -0.003065 0.000444 19 H 0.557162 -0.055765 -0.001804 0.006284 -0.000155 20 C -0.055765 5.188116 0.386759 0.362173 -0.037808 21 H -0.001804 0.386759 0.583033 -0.034386 -0.004775 22 C 0.006284 0.362173 -0.034386 5.023132 0.368102 23 H -0.000155 -0.037808 -0.004775 0.368102 0.563437 Mulliken atomic charges: 1 1 C 0.532408 2 C -0.186828 3 C -0.175078 4 C 0.490220 5 H 0.196584 6 H 0.184409 7 O -0.435322 8 O -0.392923 9 O -0.379847 10 C -0.107078 11 H 0.141072 12 C -0.158505 13 H 0.147166 14 C -0.259265 15 H 0.151001 16 H 0.151245 17 C -0.280397 18 H 0.144171 19 H 0.182653 20 C -0.159468 21 H 0.149727 22 C -0.078487 23 H 0.142543 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.532408 2 C 0.009756 3 C 0.009331 4 C 0.490220 7 O -0.435322 8 O -0.392923 9 O -0.379847 10 C 0.033994 12 C -0.011339 14 C 0.042981 17 C 0.046427 20 C -0.009741 22 C 0.064056 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1815.0486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2416 Y= -0.6061 Z= -1.1081 Tot= 5.3916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.6364 YY= -84.7537 ZZ= -71.1260 XY= -1.0867 XZ= 1.1135 YZ= -1.8789 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7977 YY= -4.9150 ZZ= 8.7127 XY= -1.0867 XZ= 1.1135 YZ= -1.8789 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.5469 YYY= -7.2897 ZZZ= -3.3621 XYY= 27.9569 XXY= 2.0828 XXZ= -5.6423 XZZ= -3.0191 YZZ= 2.3191 YYZ= 4.9214 XYZ= 0.2579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1216.2794 YYYY= -825.1717 ZZZZ= -367.3716 XXXY= -30.1061 XXXZ= -2.1566 YYYX= 3.0069 YYYZ= -4.9842 ZZZX= 1.1726 ZZZY= -3.2924 XXYY= -374.3578 XXZZ= -251.6121 YYZZ= -183.5775 XXYZ= -9.7068 YYXZ= -7.6774 ZZXY= 2.5942 N-N= 8.353186278913D+02 E-N=-3.098876354256D+03 KE= 6.093845692237D+02 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 -0.023430210 0.058069849 0.029294930 2 6 0.017216880 -0.008750913 0.013125061 3 6 0.010839206 -0.002598883 0.021465273 4 6 0.001231717 -0.075554133 0.000634223 5 1 -0.016761584 -0.000992107 0.000801152 6 1 -0.010565440 -0.014981021 0.005837276 7 8 -0.036015238 -0.010917597 -0.006485292 8 8 0.025489732 -0.046070495 -0.024180711 9 8 0.008303031 0.060784550 -0.005193382 10 6 0.025764231 -0.006288685 0.004163021 11 1 -0.001178112 0.015077707 -0.011116754 12 6 0.000932337 0.006728890 -0.018407010 13 1 -0.010625724 0.013235529 -0.000844751 14 6 -0.004653080 -0.008804112 0.011894947 15 1 0.010555452 0.007922170 -0.011126466 16 1 -0.001865718 0.016609043 0.011639168 17 6 0.000285290 0.018104290 -0.007810125 18 1 0.014961194 -0.005286751 -0.007823836 19 1 0.013836664 0.007842115 0.010056253 20 6 0.000743296 0.002734955 -0.026891278 21 1 0.005386068 -0.016237558 -0.002012093 22 6 -0.026485106 0.005419782 0.020284636 23 1 -0.003964885 -0.016046627 -0.007304243 ------------------------------------------------------------------- Cartesian Forces: Max 0.075554133 RMS 0.019829496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059354940 RMS 0.010750900 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 --- 0.00501 0.00526 0.00562 0.00725 0.00809 Eigenvalues --- 0.01228 0.01343 0.01678 0.02234 0.02972 Eigenvalues --- 0.03197 0.03793 0.04329 0.04569 0.04616 Eigenvalues --- 0.05047 0.05133 0.05201 0.05277 0.05356 Eigenvalues --- 0.05712 0.06555 0.07139 0.07275 0.07366 Eigenvalues --- 0.07649 0.08398 0.08736 0.09255 0.10518 Eigenvalues --- 0.11853 0.15270 0.15999 0.15999 0.18549 Eigenvalues --- 0.20851 0.23410 0.24786 0.24943 0.24997 Eigenvalues --- 0.25184 0.25759 0.26150 0.27960 0.28111 Eigenvalues --- 0.29312 0.29880 0.30469 0.34378 0.36790 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.47131 0.80209 0.80209 RFO step: Lambda=-6.22347352D-02 EMin= 5.00587645D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.887 Iteration 1 RMS(Cart)= 0.07607008 RMS(Int)= 0.00299784 Iteration 2 RMS(Cart)= 0.00330411 RMS(Int)= 0.00091989 Iteration 3 RMS(Cart)= 0.00000849 RMS(Int)= 0.00091986 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89050 -0.00187 0.00000 -0.00439 -0.00423 2.88628 R2 2.73165 -0.00721 0.00000 -0.01379 -0.01356 2.71809 R3 2.37803 -0.05662 0.00000 -0.05813 -0.05813 2.31990 R4 2.88352 0.02437 0.00000 0.06020 0.05941 2.94293 R5 2.02201 0.01677 0.00000 0.03426 0.03426 2.05626 R6 2.84910 0.02955 0.00000 0.07840 0.07884 2.92794 R7 2.88368 -0.00425 0.00000 -0.01070 -0.01096 2.87272 R8 2.02201 0.01311 0.00000 0.02678 0.02678 2.04878 R9 2.95361 0.02712 0.00000 0.06595 0.06545 3.01906 R10 2.77123 -0.01213 0.00000 -0.02556 -0.02553 2.74570 R11 2.37803 -0.05935 0.00000 -0.06094 -0.06094 2.31709 R12 2.02201 0.01108 0.00000 0.02263 0.02263 2.04463 R13 2.92268 -0.00066 0.00000 -0.00529 -0.00489 2.91779 R14 2.57485 -0.00941 0.00000 -0.01482 -0.01443 2.56041 R15 2.02201 0.01664 0.00000 0.03398 0.03398 2.05598 R16 2.94254 0.01276 0.00000 0.02786 0.02749 2.97003 R17 2.02201 0.01570 0.00000 0.03206 0.03206 2.05406 R18 2.02201 0.01851 0.00000 0.03781 0.03781 2.05982 R19 2.91644 0.00947 0.00000 0.02326 0.02307 2.93951 R20 2.02201 0.01665 0.00000 0.03401 0.03401 2.05602 R21 2.02201 0.00916 0.00000 0.01871 0.01871 2.04072 R22 2.83822 0.03465 0.00000 0.08840 0.08900 2.92722 R23 2.02201 0.01702 0.00000 0.03477 0.03477 2.05678 R24 2.91126 -0.00206 0.00000 -0.00575 -0.00578 2.90548 R25 2.02201 0.01076 0.00000 0.02197 0.02197 2.04397 A1 1.95431 -0.01044 0.00000 -0.02332 -0.02459 1.92972 A2 2.16575 0.01875 0.00000 0.04923 0.04944 2.21519 A3 2.16125 -0.00853 0.00000 -0.02797 -0.02740 2.13385 A4 1.82076 -0.00163 0.00000 -0.00383 -0.00497 1.81579 A5 1.87271 -0.00370 0.00000 -0.02740 -0.02749 1.84522 A6 2.00034 0.00535 0.00000 0.02427 0.02564 2.02598 A7 1.97401 0.00173 0.00000 0.00307 0.00289 1.97691 A8 1.84057 0.00070 0.00000 0.02171 0.02130 1.86187 A9 1.95356 -0.00210 0.00000 -0.01531 -0.01550 1.93806 A10 1.76751 0.00304 0.00000 0.02776 0.02746 1.79496 A11 1.96457 0.00530 0.00000 0.01670 0.01601 1.98058 A12 1.93990 -0.00839 0.00000 -0.02976 -0.03083 1.90907 A13 2.02228 -0.01024 0.00000 -0.06541 -0.06503 1.95725 A14 1.92506 0.01193 0.00000 0.05981 0.06071 1.98577 A15 1.84651 -0.00160 0.00000 -0.00776 -0.00654 1.83997 A16 1.92158 -0.00950 0.00000 -0.02195 -0.02478 1.89680 A17 2.18082 0.02382 0.00000 0.06551 0.06586 2.24668 A18 2.18072 -0.01426 0.00000 -0.04283 -0.04218 2.13854 A19 1.76047 0.02356 0.00000 0.08273 0.08251 1.84298 A20 2.17111 -0.00700 0.00000 -0.03061 -0.02942 2.14169 A21 2.17240 0.00156 0.00000 0.00335 0.00456 2.17696 A22 1.93960 0.00545 0.00000 0.02770 0.02465 1.96425 A23 1.88743 -0.00610 0.00000 -0.01959 -0.02045 1.86698 A24 1.95759 0.00078 0.00000 0.00577 0.00539 1.96298 A25 1.92060 0.01032 0.00000 0.03976 0.04008 1.96068 A26 1.95487 0.00141 0.00000 -0.00986 -0.00912 1.94575 A27 1.83429 -0.00259 0.00000 -0.00865 -0.00881 1.82547 A28 1.90506 -0.00373 0.00000 -0.00718 -0.00746 1.89760 A29 1.83208 -0.00272 0.00000 -0.00812 -0.00737 1.82472 A30 1.98713 -0.00029 0.00000 -0.00150 -0.00194 1.98519 A31 1.91180 0.00306 0.00000 0.00565 0.00371 1.91551 A32 1.91360 -0.00116 0.00000 -0.01350 -0.01358 1.90002 A33 1.93712 -0.00320 0.00000 -0.02332 -0.02351 1.91361 A34 1.88266 0.00396 0.00000 0.03795 0.03911 1.92177 A35 1.89532 0.00415 0.00000 0.02319 0.02363 1.91895 A36 1.96826 -0.00326 0.00000 -0.03427 -0.03414 1.93413 A37 1.83548 -0.00288 0.00000 0.01329 0.01200 1.84748 A38 1.90270 -0.00376 0.00000 -0.02479 -0.02493 1.87776 A39 2.01165 0.00096 0.00000 -0.00779 -0.00811 2.00354 A40 1.85173 0.00465 0.00000 0.02945 0.03047 1.88220 A41 1.86120 0.01307 0.00000 0.05822 0.05853 1.91973 A42 1.91700 -0.00720 0.00000 -0.02730 -0.02832 1.88868 A43 1.85571 -0.00610 0.00000 -0.03533 -0.03608 1.81963 A44 1.95572 0.00226 0.00000 0.01601 0.01609 1.97181 A45 1.91852 -0.00489 0.00000 -0.00581 -0.00602 1.91251 A46 1.95086 0.00283 0.00000 -0.00576 -0.00567 1.94519 A47 1.93139 0.00823 0.00000 0.03473 0.03116 1.96255 A48 2.17647 0.00000 0.00000 -0.00093 0.00034 2.17680 A49 2.17526 -0.00818 0.00000 -0.03329 -0.03203 2.14323 D1 0.05343 -0.00547 0.00000 -0.04537 -0.04420 0.00923 D2 2.15206 -0.00608 0.00000 -0.05686 -0.05602 2.09604 D3 -1.95025 -0.00794 0.00000 -0.08111 -0.08000 -2.03026 D4 -3.02448 -0.00125 0.00000 -0.00889 -0.00789 -3.03236 D5 -0.92585 -0.00186 0.00000 -0.02039 -0.01971 -0.94556 D6 1.25502 -0.00372 0.00000 -0.04464 -0.04369 1.21133 D7 -0.38729 0.00510 0.00000 0.07525 0.07598 -0.31131 D8 2.69081 0.00206 0.00000 0.04220 0.04495 2.73576 D9 0.29228 -0.00002 0.00000 -0.01285 -0.01304 0.27924 D10 2.46297 -0.00762 0.00000 -0.06505 -0.06548 2.39749 D11 -1.75241 -0.01186 0.00000 -0.08411 -0.08431 -1.83672 D12 -1.73696 0.00451 0.00000 0.02067 0.02122 -1.71574 D13 0.43372 -0.00308 0.00000 -0.03153 -0.03122 0.40250 D14 2.50153 -0.00732 0.00000 -0.05059 -0.05005 2.45148 D15 2.40588 0.00561 0.00000 0.02301 0.02408 2.42996 D16 -1.70662 -0.00199 0.00000 -0.02920 -0.02836 -1.73498 D17 0.36119 -0.00622 0.00000 -0.04826 -0.04719 0.31400 D18 2.77523 0.00245 0.00000 0.04739 0.04695 2.82217 D19 -1.34373 0.00042 0.00000 0.02477 0.02464 -1.31909 D20 0.78058 0.00346 0.00000 0.04755 0.04816 0.82874 D21 0.78311 0.00126 0.00000 0.02611 0.02539 0.80850 D22 2.94734 -0.00076 0.00000 0.00350 0.00308 2.95042 D23 -1.21154 0.00227 0.00000 0.02627 0.02660 -1.18493 D24 -1.37028 -0.00008 0.00000 0.01704 0.01709 -1.35319 D25 0.79395 -0.00210 0.00000 -0.00558 -0.00522 0.78873 D26 2.91826 0.00093 0.00000 0.01720 0.01830 2.93656 D27 -0.56901 0.00954 0.00000 0.08259 0.08090 -0.48811 D28 2.58487 0.00425 0.00000 0.01948 0.01700 2.60187 D29 -2.70007 0.00639 0.00000 0.07789 0.07791 -2.62216 D30 0.45381 0.00111 0.00000 0.01478 0.01401 0.46782 D31 1.48649 0.00652 0.00000 0.08812 0.08820 1.57469 D32 -1.64282 0.00124 0.00000 0.02502 0.02430 -1.61851 D33 0.86023 -0.00205 0.00000 -0.00164 -0.00160 0.85864 D34 2.98307 0.00449 0.00000 0.03743 0.03714 3.02021 D35 -1.18645 0.00022 0.00000 -0.00589 -0.00412 -1.19057 D36 -1.08582 -0.00780 0.00000 -0.05231 -0.05153 -1.13735 D37 1.03702 -0.00125 0.00000 -0.01323 -0.01279 1.02422 D38 -3.13250 -0.00552 0.00000 -0.05656 -0.05405 3.09663 D39 2.99787 -0.00149 0.00000 -0.00353 -0.00373 2.99414 D40 -1.16248 0.00506 0.00000 0.03554 0.03501 -1.12748 D41 0.95119 0.00078 0.00000 -0.00779 -0.00625 0.94493 D42 0.59519 -0.00559 0.00000 -0.09081 -0.09107 0.50412 D43 -2.55869 0.00002 0.00000 -0.02678 -0.03103 -2.58972 D44 1.81529 0.00153 0.00000 0.03835 0.03830 1.85359 D45 -0.35057 0.00392 0.00000 0.05153 0.05155 -0.29902 D46 -2.41693 0.00922 0.00000 0.07055 0.07031 -2.34662 D47 -1.33908 0.00329 0.00000 0.07539 0.07549 -1.26359 D48 2.77823 0.00568 0.00000 0.08856 0.08874 2.86698 D49 0.71188 0.01099 0.00000 0.10758 0.10750 0.81938 D50 -2.70561 -0.00707 0.00000 -0.08664 -0.08734 -2.79295 D51 0.42437 -0.00249 0.00000 -0.03988 -0.03942 0.38494 D52 0.44878 -0.00876 0.00000 -0.12341 -0.12513 0.32366 D53 -2.70443 -0.00418 0.00000 -0.07665 -0.07721 -2.78164 D54 2.85882 -0.00366 0.00000 -0.01270 -0.01299 2.84583 D55 -1.33150 -0.00705 0.00000 -0.03554 -0.03548 -1.36699 D56 0.77786 0.00007 0.00000 0.01637 0.01674 0.79460 D57 0.83053 -0.00010 0.00000 -0.00425 -0.00337 0.82716 D58 2.92339 -0.00349 0.00000 -0.02709 -0.02586 2.89753 D59 -1.25043 0.00364 0.00000 0.02482 0.02636 -1.22407 D60 -1.26909 0.00162 0.00000 0.01590 0.01586 -1.25323 D61 0.82378 -0.00177 0.00000 -0.00694 -0.00663 0.81714 D62 2.93314 0.00535 0.00000 0.04496 0.04559 2.97873 D63 2.62347 -0.00659 0.00000 -0.05949 -0.05942 2.56405 D64 -1.54898 -0.01056 0.00000 -0.09680 -0.09654 -1.64552 D65 0.46114 -0.00833 0.00000 -0.07084 -0.07054 0.39061 D66 0.60848 -0.00326 0.00000 -0.03955 -0.03937 0.56911 D67 2.71922 -0.00723 0.00000 -0.07685 -0.07649 2.64273 D68 -1.55385 -0.00500 0.00000 -0.05089 -0.05049 -1.60433 D69 -1.48815 -0.00242 0.00000 -0.03305 -0.03280 -1.52095 D70 0.62258 -0.00639 0.00000 -0.07036 -0.06991 0.55267 D71 2.63270 -0.00417 0.00000 -0.04440 -0.04391 2.58879 D72 -1.29468 0.00343 0.00000 0.04274 0.04324 -1.25144 D73 2.89041 0.00253 0.00000 0.02946 0.02893 2.91934 D74 0.70995 0.00087 0.00000 0.02968 0.02918 0.73912 D75 2.90198 -0.00031 0.00000 0.00905 0.00997 2.91195 D76 0.80388 -0.00120 0.00000 -0.00423 -0.00435 0.79954 D77 -1.37658 -0.00287 0.00000 -0.00400 -0.00410 -1.38068 D78 0.79467 0.00051 0.00000 0.02401 0.02478 0.81945 D79 -1.30342 -0.00038 0.00000 0.01074 0.01046 -1.29296 D80 2.79930 -0.00205 0.00000 0.01096 0.01071 2.81001 D81 0.69793 0.01703 0.00000 0.13526 0.13510 0.83303 D82 -2.43206 0.01239 0.00000 0.08829 0.08800 -2.34406 D83 -1.31020 0.00739 0.00000 0.08885 0.08904 -1.22116 D84 1.84300 0.00274 0.00000 0.04187 0.04194 1.88494 D85 2.78973 0.00604 0.00000 0.07656 0.07675 2.86649 D86 -0.34025 0.00140 0.00000 0.02959 0.02965 -0.31060 Item Value Threshold Converged? Maximum Force 0.059355 0.000450 NO RMS Force 0.010751 0.000300 NO Maximum Displacement 0.367094 0.001800 NO RMS Displacement 0.076891 0.001200 NO Predicted change in Energy=-4.087827D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979503 0.106262 0.093864 2 6 0 0.497933 -0.200924 -1.322658 3 6 0 1.094922 -1.606483 -1.628090 4 6 0 1.488184 -2.113348 -0.249914 5 1 0 -0.589002 -0.197353 -1.271861 6 1 0 0.398877 -2.272674 -2.125217 7 8 0 1.787290 -0.971867 0.597816 8 8 0 0.661651 1.067125 0.788709 9 8 0 1.515340 -3.267173 0.164085 10 6 0 0.804834 0.016972 -3.780196 11 1 0 0.026203 0.285776 -4.481724 12 6 0 1.005968 0.749432 -2.435922 13 1 0 0.497051 1.710996 -2.426052 14 6 0 2.555425 0.997732 -2.348255 15 1 0 2.822647 1.402018 -3.321206 16 1 0 2.842261 1.713873 -1.578201 17 6 0 3.292414 -0.353500 -2.123166 18 1 0 4.262358 -0.333819 -2.615672 19 1 0 3.464091 -0.526420 -1.071112 20 6 0 2.326982 -1.452171 -2.633375 21 1 0 2.805828 -2.424136 -2.736342 22 6 0 1.683447 -0.999634 -3.954369 23 1 0 1.942438 -1.433014 -4.910934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527353 0.000000 3 C 2.431449 1.557332 0.000000 4 C 2.302957 2.405981 1.520176 0.000000 5 H 2.101808 1.088127 2.224443 3.005015 0.000000 6 H 3.304661 2.223974 1.084170 2.174566 2.451750 7 O 1.438349 2.438240 2.415940 1.452959 3.121270 8 O 1.227639 2.468323 3.629989 3.446347 2.721945 9 O 3.416448 3.556319 2.479219 1.226150 3.989234 10 C 3.879023 2.486194 2.711332 4.179488 2.877579 11 H 4.677287 3.230961 3.586926 5.079508 3.303803 12 C 2.610400 1.549398 2.492156 3.634099 2.189834 13 H 3.026204 2.207469 3.464082 4.510380 2.480618 14 C 3.040098 2.592663 3.071424 3.901392 3.531894 15 H 4.091316 3.459468 3.860409 4.855041 4.289191 16 H 2.974909 3.037701 3.752392 4.271474 3.939569 17 C 3.236690 2.910880 2.577603 3.140284 3.976745 18 H 4.279298 3.982518 3.553540 4.057040 5.035886 19 H 2.816138 2.994548 2.662653 2.664003 4.071382 20 C 3.417930 2.574689 1.597618 2.611824 3.454165 21 H 4.212890 3.502508 2.196356 2.831095 4.316033 22 C 4.255201 2.994877 2.475117 3.873174 3.606041 23 H 5.323967 4.059603 3.394915 4.732263 4.601946 6 7 8 9 10 6 H 0.000000 7 O 3.321852 0.000000 8 O 4.440075 2.336876 0.000000 9 O 2.734304 2.351704 4.461511 0.000000 10 C 2.854160 4.594563 4.690225 5.181484 0.000000 11 H 3.498239 5.521306 5.365796 6.035273 1.081973 12 C 3.098099 3.574479 3.258485 4.811716 1.544028 13 H 3.996219 4.243377 3.282735 5.703322 2.190468 14 C 3.923773 3.626112 3.664934 5.057968 2.465139 15 H 4.561623 4.697449 4.655476 5.971403 2.490098 16 H 4.707643 3.614030 3.282622 5.441240 3.446645 17 C 3.472145 3.170413 4.173500 4.108406 3.011819 18 H 4.350424 4.106041 5.149519 4.886484 3.665193 19 H 3.681857 2.407365 3.721826 3.582606 3.834847 20 C 2.156163 3.310975 4.564081 3.432023 2.406348 21 H 2.487936 3.776654 5.404848 3.284592 3.324548 22 C 2.572265 4.553454 5.273741 4.704430 1.354911 23 H 3.293604 5.530195 6.354294 5.413166 2.162215 11 12 13 14 15 11 H 0.000000 12 C 2.315216 0.000000 13 H 2.545336 1.087979 0.000000 14 C 3.384603 1.571673 2.179840 0.000000 15 H 3.226902 2.123657 2.511009 1.086963 0.000000 16 H 4.289533 2.244506 2.493767 1.090008 1.770793 17 C 4.079168 2.557756 3.488258 1.555521 2.176655 18 H 4.670232 3.436542 4.288912 2.181321 2.362981 19 H 4.910297 3.087535 3.955404 2.186277 3.032037 20 C 3.424973 2.575096 3.660226 2.476995 2.977447 21 H 4.256325 3.660777 4.746162 3.452896 3.870634 22 C 2.162600 2.413274 3.330285 2.707290 2.732509 23 H 2.609678 3.430122 4.260116 3.584914 3.367404 16 17 18 19 20 16 H 0.000000 17 C 2.184870 0.000000 18 H 2.699270 1.087998 0.000000 19 H 2.379648 1.079903 1.749283 0.000000 20 C 3.376794 1.549016 2.235331 2.142591 0.000000 21 H 4.297178 2.213659 2.550582 2.609142 1.088399 22 C 3.788423 2.521819 2.980974 3.421666 1.537515 23 H 4.671156 3.280159 3.443616 4.228661 2.309874 21 22 23 21 H 0.000000 22 C 2.184614 0.000000 23 H 2.540988 1.081625 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 -1.316667 1.204667 -0.127379 2 6 0 -0.129021 0.645838 -0.908412 3 6 0 -0.189910 -0.887435 -0.642615 4 6 0 -1.597298 -1.080981 -0.101566 5 1 0 -0.309859 0.909304 -1.948558 6 1 0 -0.006161 -1.486791 -1.527167 7 8 0 -2.018350 0.147513 0.550053 8 8 0 -1.723530 2.362912 -0.132644 9 8 0 -2.332866 -2.056140 -0.208567 10 6 0 2.298238 0.120186 -1.023581 11 1 0 2.946639 0.359987 -1.855889 12 6 0 1.272425 1.121340 -0.449628 13 1 0 1.489951 2.139597 -0.765117 14 6 0 1.455144 1.025975 1.108472 15 1 0 2.529817 1.082548 1.261331 16 1 0 0.977953 1.838191 1.656842 17 6 0 0.926197 -0.345698 1.616780 18 1 0 1.517306 -0.679501 2.467019 19 1 0 -0.099548 -0.263952 1.944434 20 6 0 0.958908 -1.292361 0.391134 21 1 0 0.822578 -2.338541 0.658592 22 6 0 2.265040 -1.077564 -0.391065 23 1 0 3.070969 -1.798934 -0.395059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2663834 0.8655374 0.6639559 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6950552417 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.534744896 A.U. after 15 cycles Convg = 0.2468D-08 -V/T = 2.0057 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 -0.007542121 0.016257606 0.008579254 2 6 0.013895692 -0.007325039 0.002892464 3 6 0.008641745 0.005699557 0.006555465 4 6 0.000893800 -0.017359247 -0.002399659 5 1 -0.004700727 -0.001405308 -0.003517328 6 1 -0.004166384 -0.004881623 0.004930725 7 8 -0.016227479 -0.004817727 -0.006403500 8 8 0.011703131 -0.011303618 -0.007365976 9 8 0.006616158 0.017550023 -0.001978748 10 6 0.010897427 -0.004771870 0.004389605 11 1 0.005397904 0.009721203 -0.005902641 12 6 -0.002422991 0.003278659 -0.009464087 13 1 -0.005106361 0.001142406 0.001837420 14 6 -0.002139185 -0.005925949 0.006030345 15 1 0.005101459 0.005072844 -0.001359409 16 1 -0.003688068 0.003682438 0.003026021 17 6 -0.012557769 0.007319642 -0.002665149 18 1 0.001604847 -0.005231592 -0.004638692 19 1 0.005950668 0.001222941 0.009187485 20 6 0.001578745 -0.000884337 -0.012228685 21 1 0.003093099 -0.002498136 -0.000058550 22 6 -0.009890719 0.005677260 0.010555947 23 1 -0.006932871 -0.010220131 -0.000002307 ------------------------------------------------------------------- Cartesian Forces: Max 0.017550023 RMS 0.007409465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017033723 RMS 0.003620045 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= -3.50D-02 DEPred=-4.09D-02 R= 8.57D-01 SS= 1.41D+00 RLast= 5.73D-01 DXNew= 5.0454D-01 1.7175D+00 Trust test= 8.57D-01 RLast= 5.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00494 0.00524 0.00557 0.00718 0.00831 Eigenvalues --- 0.01184 0.01404 0.01773 0.02190 0.02907 Eigenvalues --- 0.03144 0.03729 0.04251 0.04484 0.04586 Eigenvalues --- 0.05085 0.05255 0.05294 0.05386 0.05508 Eigenvalues --- 0.05774 0.06434 0.07122 0.07332 0.07536 Eigenvalues --- 0.07736 0.08640 0.08985 0.09679 0.10481 Eigenvalues --- 0.11937 0.15627 0.15991 0.16014 0.18692 Eigenvalues --- 0.20573 0.23756 0.23791 0.24907 0.24980 Eigenvalues --- 0.25818 0.25945 0.26200 0.28150 0.28259 Eigenvalues --- 0.29276 0.30137 0.32227 0.34391 0.36062 Eigenvalues --- 0.37027 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38253 Eigenvalues --- 0.47116 0.74009 0.80209 RFO step: Lambda=-2.58861795D-02 EMin= 4.94239489D-03 Quartic linear search produced a step of 0.55583. Iteration 1 RMS(Cart)= 0.08307857 RMS(Int)= 0.00498347 Iteration 2 RMS(Cart)= 0.00604261 RMS(Int)= 0.00219742 Iteration 3 RMS(Cart)= 0.00002549 RMS(Int)= 0.00219732 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00219732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88628 -0.00169 -0.00235 -0.00556 -0.00784 2.87844 R2 2.71809 -0.00460 -0.00754 -0.01004 -0.01600 2.70209 R3 2.31990 -0.01605 -0.03231 0.00418 -0.02813 2.29177 R4 2.94293 0.00056 0.03302 -0.02468 0.00561 2.94854 R5 2.05626 0.00453 0.01904 -0.00255 0.01649 2.07275 R6 2.92794 0.00174 0.04382 -0.02029 0.02361 2.95155 R7 2.87272 -0.00627 -0.00609 -0.01925 -0.02631 2.84640 R8 2.04878 0.00342 0.01488 -0.00242 0.01247 2.06125 R9 3.01906 -0.00184 0.03638 -0.05794 -0.02254 2.99652 R10 2.74570 -0.00706 -0.01419 -0.01318 -0.02630 2.71940 R11 2.31709 -0.01703 -0.03387 0.00403 -0.02984 2.28725 R12 2.04463 0.00236 0.01258 -0.00391 0.00867 2.05330 R13 2.91779 -0.00283 -0.00272 -0.01806 -0.01999 2.89780 R14 2.56041 -0.00412 -0.00802 -0.00632 -0.01299 2.54742 R15 2.05598 0.00342 0.01888 -0.00631 0.01258 2.06856 R16 2.97003 -0.00163 0.01528 -0.03056 -0.01549 2.95454 R17 2.05406 0.00435 0.01782 -0.00197 0.01585 2.06991 R18 2.05982 0.00359 0.02102 -0.00777 0.01325 2.07306 R19 2.93951 -0.00040 0.01282 -0.01008 0.00283 2.94233 R20 2.05602 0.00344 0.01890 -0.00626 0.01265 2.06866 R21 2.04072 0.00970 0.01040 0.02408 0.03448 2.07520 R22 2.92722 0.00231 0.04947 -0.02586 0.02367 2.95089 R23 2.05678 0.00360 0.01933 -0.00610 0.01322 2.07000 R24 2.90548 -0.00292 -0.00321 -0.01381 -0.01681 2.88867 R25 2.04397 0.00244 0.01221 -0.00328 0.00893 2.05290 A1 1.92972 -0.00607 -0.01367 -0.00575 -0.02315 1.90656 A2 2.21519 0.00902 0.02748 0.01597 0.04406 2.25925 A3 2.13385 -0.00287 -0.01523 -0.00233 -0.01688 2.11697 A4 1.81579 0.00000 -0.00277 0.00264 -0.00019 1.81560 A5 1.84522 0.00189 -0.01528 0.02948 0.01325 1.85847 A6 2.02598 -0.00266 0.01425 -0.05121 -0.03414 1.99185 A7 1.97691 -0.00121 0.00161 -0.01256 -0.01120 1.96570 A8 1.86187 0.00259 0.01184 0.03647 0.04590 1.90777 A9 1.93806 -0.00074 -0.00862 -0.00677 -0.01486 1.92320 A10 1.79496 0.00296 0.01526 0.02164 0.03542 1.83038 A11 1.98058 0.00017 0.00890 0.00115 0.01018 1.99076 A12 1.90907 -0.00167 -0.01713 -0.00380 -0.02307 1.88601 A13 1.95725 -0.00215 -0.03615 -0.00487 -0.04050 1.91675 A14 1.98577 -0.00064 0.03374 -0.03423 0.00288 1.98865 A15 1.83997 0.00123 -0.00364 0.01823 0.01482 1.85478 A16 1.89680 -0.00480 -0.01377 0.00166 -0.01739 1.87941 A17 2.24668 0.00931 0.03661 0.00600 0.04463 2.29131 A18 2.13854 -0.00453 -0.02345 -0.00597 -0.02713 2.11141 A19 1.84298 0.00958 0.04586 0.02243 0.06675 1.90973 A20 2.14169 -0.00289 -0.01635 -0.01629 -0.02777 2.11392 A21 2.17696 0.00093 0.00253 -0.00511 0.00251 2.17947 A22 1.96425 0.00194 0.01370 0.02092 0.02348 1.98773 A23 1.86698 -0.00035 -0.01137 0.03362 0.01915 1.88613 A24 1.96298 0.00120 0.00299 -0.01182 -0.00866 1.95433 A25 1.96068 -0.00320 0.02228 -0.06327 -0.03999 1.92070 A26 1.94575 0.00057 -0.00507 0.00758 0.00516 1.95091 A27 1.82547 0.00155 -0.00490 0.01499 0.00937 1.83485 A28 1.89760 0.00024 -0.00415 0.02047 0.01550 1.91310 A29 1.82472 0.00064 -0.00410 0.02068 0.01711 1.84182 A30 1.98519 -0.00114 -0.00108 -0.01848 -0.01858 1.96660 A31 1.91551 -0.00077 0.00206 -0.01469 -0.01576 1.89975 A32 1.90002 -0.00127 -0.00755 -0.01231 -0.02020 1.87982 A33 1.91361 -0.00112 -0.01307 0.00614 -0.00659 1.90703 A34 1.92177 0.00344 0.02174 0.01911 0.04229 1.96406 A35 1.91895 0.00089 0.01314 0.00816 0.02253 1.94148 A36 1.93413 -0.00032 -0.01897 -0.00038 -0.01811 1.91601 A37 1.84748 0.00203 0.00667 0.04033 0.04329 1.89077 A38 1.87776 -0.00010 -0.01386 0.00257 -0.01200 1.86576 A39 2.00354 -0.00275 -0.00451 -0.04485 -0.04868 1.95485 A40 1.88220 0.00026 0.01694 -0.00564 0.01213 1.89433 A41 1.91973 -0.00274 0.03253 -0.06413 -0.03050 1.88923 A42 1.88868 -0.00114 -0.01574 0.00880 -0.00728 1.88140 A43 1.81963 0.00006 -0.02005 0.00757 -0.01372 1.80591 A44 1.97181 0.00133 0.00894 -0.00472 0.00368 1.97549 A45 1.91251 0.00122 -0.00334 0.04201 0.03575 1.94825 A46 1.94519 0.00105 -0.00315 0.00909 0.00799 1.95318 A47 1.96255 0.00223 0.01732 0.02157 0.02712 1.98967 A48 2.17680 0.00076 0.00019 -0.00502 0.00032 2.17713 A49 2.14323 -0.00304 -0.01780 -0.01722 -0.03007 2.11316 D1 0.00923 -0.00137 -0.02457 -0.00548 -0.02879 -0.01955 D2 2.09604 -0.00189 -0.03114 -0.00527 -0.03563 2.06041 D3 -2.03026 -0.00316 -0.04447 -0.02516 -0.06677 -2.09703 D4 -3.03236 -0.00194 -0.00438 -0.09399 -0.09823 -3.13059 D5 -0.94556 -0.00246 -0.01095 -0.09378 -0.10507 -1.05063 D6 1.21133 -0.00372 -0.02428 -0.11367 -0.13622 1.07511 D7 -0.31131 0.00173 0.04223 0.04666 0.09131 -0.22000 D8 2.73576 0.00308 0.02498 0.13157 0.15822 2.89398 D9 0.27924 -0.00029 -0.00725 -0.03535 -0.04360 0.23565 D10 2.39749 -0.00090 -0.03640 -0.02663 -0.06418 2.33331 D11 -1.83672 -0.00038 -0.04686 -0.00559 -0.05493 -1.89166 D12 -1.71574 -0.00197 0.01180 -0.06595 -0.05391 -1.76965 D13 0.40250 -0.00257 -0.01735 -0.05723 -0.07449 0.32801 D14 2.45148 -0.00205 -0.02782 -0.03619 -0.06524 2.38623 D15 2.42996 -0.00209 0.01338 -0.07508 -0.06031 2.36965 D16 -1.73498 -0.00269 -0.01577 -0.06636 -0.08090 -1.81588 D17 0.31400 -0.00217 -0.02623 -0.04532 -0.07165 0.24234 D18 2.82217 -0.00088 0.02609 -0.00393 0.01847 2.84065 D19 -1.31909 0.00034 0.01369 0.02126 0.03268 -1.28641 D20 0.82874 -0.00086 0.02677 -0.00880 0.01726 0.84600 D21 0.80850 -0.00115 0.01411 -0.00330 0.00767 0.81618 D22 2.95042 0.00007 0.00171 0.02189 0.02188 2.97230 D23 -1.18493 -0.00113 0.01479 -0.00817 0.00646 -1.17848 D24 -1.35319 -0.00091 0.00950 -0.00779 0.00035 -1.35284 D25 0.78873 0.00031 -0.00290 0.01740 0.01455 0.80328 D26 2.93656 -0.00090 0.01017 -0.01266 -0.00087 2.93569 D27 -0.48811 0.00362 0.04496 0.06954 0.11290 -0.37521 D28 2.60187 0.00303 0.00945 0.10669 0.11432 2.71619 D29 -2.62216 0.00270 0.04330 0.05719 0.10078 -2.52138 D30 0.46782 0.00212 0.00779 0.09434 0.10220 0.57002 D31 1.57469 0.00315 0.04902 0.06151 0.10891 1.68360 D32 -1.61851 0.00256 0.01351 0.09865 0.11033 -1.50818 D33 0.85864 0.00226 -0.00089 0.05272 0.05132 0.90996 D34 3.02021 0.00140 0.02064 0.01161 0.03245 3.05266 D35 -1.19057 0.00211 -0.00229 0.03012 0.03134 -1.15923 D36 -1.13735 0.00004 -0.02864 0.04838 0.02072 -1.11663 D37 1.02422 -0.00082 -0.00711 0.00727 0.00184 1.02607 D38 3.09663 -0.00011 -0.03004 0.02578 0.00073 3.09737 D39 2.99414 0.00227 -0.00207 0.06278 0.05934 3.05348 D40 -1.12748 0.00141 0.01946 0.02167 0.04046 -1.08701 D41 0.94493 0.00212 -0.00348 0.04019 0.03935 0.98429 D42 0.50412 -0.00241 -0.05062 -0.07401 -0.12624 0.37788 D43 -2.58972 -0.00236 -0.01725 -0.10879 -0.13001 -2.71973 D44 1.85359 0.00587 0.02129 0.13477 0.15549 2.00908 D45 -0.29902 0.00427 0.02865 0.12213 0.14992 -0.14911 D46 -2.34662 0.00280 0.03908 0.08549 0.12326 -2.22337 D47 -1.26359 0.00679 0.04196 0.15523 0.19680 -1.06679 D48 2.86698 0.00519 0.04933 0.14260 0.19123 3.05820 D49 0.81938 0.00373 0.05975 0.10595 0.16457 0.98394 D50 -2.79295 -0.00475 -0.04855 -0.14139 -0.19214 -2.98509 D51 0.38494 -0.00318 -0.02191 -0.12063 -0.14266 0.24228 D52 0.32366 -0.00576 -0.06955 -0.16252 -0.23573 0.08792 D53 -2.78164 -0.00419 -0.04292 -0.14175 -0.18625 -2.96789 D54 2.84583 0.00067 -0.00722 0.05950 0.05048 2.89631 D55 -1.36699 -0.00108 -0.01972 0.04790 0.02689 -1.34010 D56 0.79460 0.00200 0.00930 0.04821 0.05666 0.85125 D57 0.82716 0.00175 -0.00187 0.04170 0.04204 0.86920 D58 2.89753 0.00000 -0.01437 0.03010 0.01844 2.91597 D59 -1.22407 0.00308 0.01465 0.03042 0.04821 -1.17586 D60 -1.25323 0.00014 0.00882 0.01490 0.02299 -1.23024 D61 0.81714 -0.00161 -0.00369 0.00330 -0.00061 0.81653 D62 2.97873 0.00148 0.02534 0.00361 0.02916 3.00789 D63 2.56405 -0.00373 -0.03303 -0.06546 -0.09901 2.46504 D64 -1.64552 -0.00350 -0.05366 -0.05734 -0.11117 -1.75669 D65 0.39061 -0.00221 -0.03921 -0.04130 -0.08144 0.30916 D66 0.56911 -0.00345 -0.02189 -0.08551 -0.10718 0.46193 D67 2.64273 -0.00321 -0.04251 -0.07739 -0.11934 2.52339 D68 -1.60433 -0.00192 -0.02806 -0.06135 -0.08961 -1.69395 D69 -1.52095 -0.00331 -0.01823 -0.08603 -0.10436 -1.62531 D70 0.55267 -0.00307 -0.03886 -0.07791 -0.11652 0.43615 D71 2.58879 -0.00178 -0.02441 -0.06188 -0.08679 2.50200 D72 -1.25144 -0.00153 0.02404 -0.01413 0.01003 -1.24141 D73 2.91934 0.00098 0.01608 0.02356 0.03806 2.95740 D74 0.73912 -0.00230 0.01622 -0.01704 -0.00415 0.73497 D75 2.91195 -0.00242 0.00554 -0.02568 -0.01797 2.89397 D76 0.79954 0.00010 -0.00242 0.01202 0.01006 0.80960 D77 -1.38068 -0.00319 -0.00228 -0.02859 -0.03215 -1.41283 D78 0.81945 -0.00072 0.01377 0.00366 0.01872 0.83817 D79 -1.29296 0.00180 0.00582 0.04136 0.04675 -1.24621 D80 2.81001 -0.00149 0.00595 0.00075 0.00454 2.81455 D81 0.83303 0.00520 0.07509 0.10693 0.18113 1.01415 D82 -2.34406 0.00375 0.04891 0.08689 0.13433 -2.20973 D83 -1.22116 0.00778 0.04949 0.15751 0.20748 -1.01368 D84 1.88494 0.00634 0.02331 0.13748 0.16068 2.04562 D85 2.86649 0.00440 0.04266 0.12593 0.16859 3.03508 D86 -0.31060 0.00295 0.01648 0.10590 0.12179 -0.18880 Item Value Threshold Converged? Maximum Force 0.017034 0.000450 NO RMS Force 0.003620 0.000300 NO Maximum Displacement 0.388847 0.001800 NO RMS Displacement 0.082815 0.001200 NO Predicted change in Energy=-1.990480D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942704 0.126233 0.053168 2 6 0 0.497050 -0.223633 -1.360741 3 6 0 1.113162 -1.634746 -1.613152 4 6 0 1.551265 -2.114063 -0.254067 5 1 0 -0.599614 -0.238368 -1.346698 6 1 0 0.417843 -2.351625 -2.051769 7 8 0 1.706733 -0.957591 0.588098 8 8 0 0.710032 1.118039 0.711165 9 8 0 1.721109 -3.230043 0.182637 10 6 0 0.868908 0.081277 -3.819464 11 1 0 0.188291 0.466176 -4.573934 12 6 0 1.008916 0.766567 -2.454821 13 1 0 0.476233 1.722343 -2.423759 14 6 0 2.542463 1.014473 -2.278117 15 1 0 2.870661 1.495106 -3.206056 16 1 0 2.767761 1.698290 -1.450421 17 6 0 3.260208 -0.359217 -2.129390 18 1 0 4.219930 -0.364252 -2.655939 19 1 0 3.476150 -0.552928 -1.070249 20 6 0 2.300101 -1.474199 -2.652291 21 1 0 2.787947 -2.449400 -2.756604 22 6 0 1.592032 -1.050102 -3.938935 23 1 0 1.746759 -1.590667 -4.868452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523206 0.000000 3 C 2.430376 1.560303 0.000000 4 C 2.341723 2.431013 1.506250 0.000000 5 H 2.114545 1.096852 2.225864 3.055872 0.000000 6 H 3.293330 2.238782 1.090766 2.138414 2.449123 7 O 1.429883 2.408320 2.378312 1.439042 3.095149 8 O 1.212755 2.477547 3.625298 3.476468 2.791023 9 O 3.447792 3.594279 2.477788 1.210359 4.083472 10 C 3.873597 2.505308 2.805745 4.242309 2.893666 11 H 4.700508 3.300875 3.746396 5.213116 3.395914 12 C 2.589290 1.561894 2.546679 3.665445 2.196634 13 H 2.983342 2.217490 3.511809 4.536658 2.482316 14 C 2.963628 2.560899 3.082764 3.855773 3.508532 15 H 4.026584 3.463132 3.927101 4.845735 4.301739 16 H 2.839538 2.976233 3.724689 4.176741 3.885951 17 C 3.220255 2.871279 2.550152 3.084932 3.940232 18 H 4.280193 3.944255 3.514764 3.994071 4.995794 19 H 2.853362 3.011289 2.654954 2.609306 4.097221 20 C 3.423948 2.546176 1.585689 2.592617 3.411774 21 H 4.234811 3.485782 2.185417 2.811498 4.283931 22 C 4.212158 2.920465 2.445483 3.835612 3.490260 23 H 5.274145 3.966685 3.316680 4.648087 4.442627 6 7 8 9 10 6 H 0.000000 7 O 3.251687 0.000000 8 O 4.444969 2.305818 0.000000 9 O 2.731793 2.308386 4.495268 0.000000 10 C 3.040924 4.605193 4.650453 5.263830 0.000000 11 H 3.788669 5.565910 5.350646 6.215829 1.086559 12 C 3.199209 3.566374 3.199427 4.841105 1.533452 13 H 4.091333 4.215146 3.201186 5.733162 2.189813 14 C 3.986962 3.578081 3.507753 4.974520 2.459145 15 H 4.705958 4.665411 4.489445 5.927205 2.526301 16 H 4.720758 3.512128 3.040295 5.296304 3.439875 17 C 3.471996 3.186860 4.093217 3.994488 2.961199 18 H 4.332499 4.146322 5.084679 4.744933 3.575141 19 H 3.681296 2.458598 3.690118 3.437563 3.841629 20 C 2.161805 3.334530 4.534408 3.384530 2.414563 21 H 2.474620 3.818580 5.391639 3.222838 3.349135 22 C 2.575670 4.529431 5.205976 4.664350 1.348035 23 H 3.206054 5.493299 6.288404 5.310529 2.160185 11 12 13 14 15 11 H 0.000000 12 C 2.292226 0.000000 13 H 2.506814 1.094634 0.000000 14 C 3.333697 1.563473 2.188972 0.000000 15 H 3.181965 2.135701 2.529211 1.095351 0.000000 16 H 4.234160 2.229454 2.489792 1.097017 1.770347 17 C 4.011701 2.538032 3.488561 1.557016 2.179328 18 H 4.541192 3.410250 4.292208 2.203979 2.362280 19 H 4.911660 3.121755 4.001044 2.188027 3.020387 20 C 3.452174 2.593681 3.687357 2.528286 3.073917 21 H 4.308304 3.687609 4.781029 3.505371 3.970891 22 C 2.161668 2.417209 3.350703 2.814979 2.941103 23 H 2.597339 3.453488 4.308921 3.758955 3.680858 16 17 18 19 20 16 H 0.000000 17 C 2.221900 0.000000 18 H 2.795737 1.094690 0.000000 19 H 2.390467 1.098151 1.761597 0.000000 20 C 3.424600 1.561542 2.217597 2.175934 0.000000 21 H 4.348546 2.232777 2.531512 2.629453 1.095395 22 C 3.889563 2.556283 3.003717 3.467916 1.528618 23 H 4.852074 3.362954 3.537779 4.300471 2.287165 21 22 23 21 H 0.000000 22 C 2.187728 0.000000 23 H 2.506271 1.086349 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 -1.248812 1.256174 -0.196441 2 6 0 -0.065947 0.629248 -0.923043 3 6 0 -0.226466 -0.899927 -0.657709 4 6 0 -1.623968 -1.053948 -0.117286 5 1 0 -0.179234 0.887804 -1.982948 6 1 0 -0.102875 -1.520809 -1.545967 7 8 0 -2.034281 0.223109 0.403876 8 8 0 -1.571902 2.422128 -0.113153 9 8 0 -2.378733 -2.000141 -0.112996 10 6 0 2.383331 0.103308 -0.891560 11 1 0 3.159180 0.405614 -1.589614 12 6 0 1.327852 1.100772 -0.399113 13 1 0 1.558513 2.123921 -0.712459 14 6 0 1.373899 1.006673 1.160847 15 1 0 2.431738 1.100314 1.429180 16 1 0 0.831851 1.825343 1.650142 17 6 0 0.855821 -0.395760 1.595677 18 1 0 1.434305 -0.788578 2.437933 19 1 0 -0.186544 -0.318821 1.932562 20 6 0 0.908338 -1.344645 0.356615 21 1 0 0.736652 -2.396158 0.611046 22 6 0 2.196348 -1.154570 -0.444367 23 1 0 2.913375 -1.963357 -0.553409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2623231 0.8848774 0.6650434 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.9996917820 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.552691672 A.U. after 16 cycles Convg = 0.2889D-08 -V/T = 2.0057 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 0.003993508 -0.006135351 -0.002887593 2 6 0.000284742 -0.004257115 0.001794626 3 6 -0.001010596 0.001735199 -0.004526760 4 6 -0.003040500 0.013228646 0.001410850 5 1 0.000609650 -0.001295466 -0.002799426 6 1 -0.002602009 0.000050760 0.003224776 7 8 -0.007326564 -0.001738266 0.003077275 8 8 0.000841451 0.006983606 0.002518091 9 8 0.006146292 -0.008411351 0.000231881 10 6 -0.004105482 -0.006882631 0.007142236 11 1 0.005548392 0.003025474 -0.001984559 12 6 -0.000395125 0.003789488 -0.006620640 13 1 -0.001957971 -0.002881952 0.002320848 14 6 0.001658647 -0.001382145 -0.004581332 15 1 0.002504994 0.002898080 0.002518614 16 1 -0.001814196 -0.002801826 0.000762645 17 6 -0.002104870 0.001400459 0.002785228 18 1 -0.001855686 -0.001135897 -0.001718466 19 1 0.002798175 0.000050298 -0.002882098 20 6 -0.003440729 -0.005261894 -0.002548461 21 1 0.002827123 0.003004222 -0.000148546 22 6 0.007768339 0.009161908 0.000934468 23 1 -0.005327585 -0.003144247 0.001976341 ------------------------------------------------------------------- Cartesian Forces: Max 0.013228646 RMS 0.004053073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008702651 RMS 0.001628028 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 DE= -1.79D-02 DEPred=-1.99D-02 R= 9.02D-01 SS= 1.41D+00 RLast= 9.30D-01 DXNew= 8.4853D-01 2.7886D+00 Trust test= 9.02D-01 RLast= 9.30D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00466 0.00513 0.00548 0.00689 0.00853 Eigenvalues --- 0.00893 0.01389 0.02131 0.02151 0.02952 Eigenvalues --- 0.03189 0.03671 0.04243 0.04466 0.04634 Eigenvalues --- 0.04977 0.05153 0.05236 0.05273 0.05501 Eigenvalues --- 0.05740 0.06484 0.07273 0.07500 0.07735 Eigenvalues --- 0.07981 0.08677 0.08999 0.09945 0.10529 Eigenvalues --- 0.12303 0.15313 0.15955 0.16078 0.18879 Eigenvalues --- 0.20828 0.23492 0.24087 0.24961 0.25009 Eigenvalues --- 0.25858 0.26016 0.26286 0.28315 0.28495 Eigenvalues --- 0.29443 0.30310 0.31983 0.34490 0.36249 Eigenvalues --- 0.37211 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37301 0.38313 Eigenvalues --- 0.47277 0.75948 0.80220 RFO step: Lambda=-9.76404786D-03 EMin= 4.65887308D-03 Quartic linear search produced a step of 0.36900. Iteration 1 RMS(Cart)= 0.06862561 RMS(Int)= 0.00423757 Iteration 2 RMS(Cart)= 0.00451681 RMS(Int)= 0.00126538 Iteration 3 RMS(Cart)= 0.00003336 RMS(Int)= 0.00126491 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00126491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87844 0.00164 -0.00289 0.00455 0.00200 2.88044 R2 2.70209 -0.00185 -0.00590 -0.00270 -0.00769 2.69440 R3 2.29177 0.00692 -0.01038 0.02212 0.01175 2.30352 R4 2.94854 -0.00376 0.00207 -0.02233 -0.02176 2.92679 R5 2.07275 -0.00063 0.00608 -0.00870 -0.00262 2.07013 R6 2.95155 0.00068 0.00871 -0.00905 -0.00047 2.95109 R7 2.84640 0.00182 -0.00971 0.01787 0.00741 2.85382 R8 2.06125 0.00033 0.00460 -0.00409 0.00051 2.06176 R9 2.99652 0.00269 -0.00832 0.00839 -0.00041 2.99611 R10 2.71940 -0.00108 -0.00970 0.00567 -0.00374 2.71565 R11 2.28725 0.00870 -0.01101 0.02544 0.01443 2.30168 R12 2.05330 -0.00102 0.00320 -0.00725 -0.00405 2.04924 R13 2.89780 -0.00441 -0.00738 -0.01686 -0.02379 2.87402 R14 2.54742 -0.00343 -0.00479 -0.00509 -0.00903 2.53839 R15 2.06856 -0.00150 0.00464 -0.01067 -0.00603 2.06253 R16 2.95454 0.00147 -0.00572 0.00766 0.00202 2.95655 R17 2.06991 -0.00011 0.00585 -0.00670 -0.00085 2.06906 R18 2.07306 -0.00154 0.00489 -0.01134 -0.00646 2.06661 R19 2.94233 -0.00156 0.00104 -0.00552 -0.00442 2.93791 R20 2.06866 -0.00079 0.00467 -0.00845 -0.00378 2.06488 R21 2.07520 -0.00224 0.01272 -0.01574 -0.00301 2.07219 R22 2.95089 -0.00181 0.00873 -0.01854 -0.00995 2.94094 R23 2.07000 -0.00140 0.00488 -0.01058 -0.00570 2.06430 R24 2.88867 -0.00341 -0.00620 -0.01070 -0.01666 2.87201 R25 2.05290 -0.00089 0.00329 -0.00680 -0.00351 2.04940 A1 1.90656 0.00045 -0.00854 0.01370 0.00090 1.90746 A2 2.25925 -0.00057 0.01626 -0.01832 -0.00037 2.25888 A3 2.11697 0.00010 -0.00623 0.00429 -0.00025 2.11673 A4 1.81560 0.00063 -0.00007 0.01391 0.01273 1.82832 A5 1.85847 0.00065 0.00489 0.01059 0.01516 1.87364 A6 1.99185 -0.00087 -0.01260 -0.01217 -0.02272 1.96912 A7 1.96570 -0.00027 -0.00413 -0.00696 -0.01068 1.95502 A8 1.90777 0.00024 0.01694 0.00096 0.01661 1.92438 A9 1.92320 -0.00036 -0.00548 -0.00566 -0.01087 1.91233 A10 1.83038 -0.00093 0.01307 -0.00721 0.00345 1.83383 A11 1.99076 -0.00021 0.00376 -0.01318 -0.00848 1.98227 A12 1.88601 -0.00009 -0.00851 0.00831 -0.00140 1.88460 A13 1.91675 0.00012 -0.01494 0.00031 -0.01433 1.90243 A14 1.98865 0.00049 0.00106 0.00286 0.00678 1.99543 A15 1.85478 0.00061 0.00547 0.00847 0.01360 1.86838 A16 1.87941 0.00145 -0.00642 0.03307 0.02042 1.89983 A17 2.29131 -0.00245 0.01647 -0.03566 -0.01685 2.27447 A18 2.11141 0.00103 -0.01001 0.00512 -0.00257 2.10884 A19 1.90973 -0.00080 0.02463 -0.00598 0.01284 1.92257 A20 2.11392 -0.00010 -0.01025 0.00833 -0.00110 2.11282 A21 2.17947 -0.00067 0.00093 -0.00315 -0.00141 2.17807 A22 1.98773 0.00087 0.00866 -0.00005 0.00457 1.99230 A23 1.88613 -0.00012 0.00706 -0.00563 0.00021 1.88633 A24 1.95433 -0.00183 -0.00319 -0.03114 -0.03362 1.92070 A25 1.92070 0.00079 -0.01475 0.00321 -0.01155 1.90914 A26 1.95091 0.00117 0.00190 0.01109 0.01346 1.96437 A27 1.83485 -0.00112 0.00346 0.00408 0.00719 1.84204 A28 1.91310 0.00117 0.00572 0.02041 0.02564 1.93874 A29 1.84182 0.00111 0.00631 0.02365 0.03019 1.87201 A30 1.96660 0.00006 -0.00686 -0.01076 -0.01679 1.94982 A31 1.89975 -0.00064 -0.00581 0.00599 -0.00203 1.89773 A32 1.87982 -0.00055 -0.00745 -0.00287 -0.01041 1.86940 A33 1.90703 0.00047 -0.00243 0.01475 0.01292 1.91994 A34 1.96406 -0.00034 0.01561 -0.02669 -0.01094 1.95312 A35 1.94148 0.00022 0.00831 -0.00423 0.00518 1.94666 A36 1.91601 0.00066 -0.00668 0.01456 0.00806 1.92407 A37 1.89077 0.00046 0.01597 0.00323 0.01720 1.90797 A38 1.86576 -0.00027 -0.00443 -0.00426 -0.00915 1.85662 A39 1.95485 -0.00061 -0.01796 -0.00649 -0.02386 1.93099 A40 1.89433 -0.00046 0.00448 -0.00236 0.00219 1.89652 A41 1.88923 0.00070 -0.01125 0.01240 0.00114 1.89037 A42 1.88140 0.00126 -0.00269 0.03227 0.03008 1.91148 A43 1.80591 -0.00016 -0.00506 0.01791 0.01218 1.81808 A44 1.97549 -0.00161 0.00136 -0.02936 -0.02818 1.94731 A45 1.94825 -0.00124 0.01319 -0.02860 -0.01649 1.93176 A46 1.95318 0.00129 0.00295 0.00311 0.00604 1.95922 A47 1.98967 0.00071 0.01001 0.00110 0.00682 1.99649 A48 2.17713 -0.00045 0.00012 -0.00199 -0.00104 2.17609 A49 2.11316 -0.00011 -0.01110 0.00763 -0.00265 2.11051 D1 -0.01955 -0.00155 -0.01062 -0.05478 -0.06502 -0.08458 D2 2.06041 -0.00126 -0.01315 -0.05126 -0.06394 1.99647 D3 -2.09703 -0.00179 -0.02464 -0.05850 -0.08115 -2.17819 D4 -3.13059 -0.00107 -0.03625 -0.04222 -0.07891 3.07368 D5 -1.05063 -0.00078 -0.03877 -0.03870 -0.07783 -1.12846 D6 1.07511 -0.00131 -0.05026 -0.04594 -0.09504 0.98007 D7 -0.22000 0.00248 0.03369 0.11591 0.15029 -0.06971 D8 2.89398 0.00203 0.05838 0.10408 0.16284 3.05682 D9 0.23565 -0.00013 -0.01609 -0.02297 -0.03939 0.19625 D10 2.33331 -0.00073 -0.02368 -0.03489 -0.05944 2.27387 D11 -1.89166 -0.00014 -0.02027 -0.02664 -0.04853 -1.94019 D12 -1.76965 -0.00113 -0.01989 -0.04020 -0.05954 -1.82919 D13 0.32801 -0.00173 -0.02749 -0.05213 -0.07959 0.24842 D14 2.38623 -0.00115 -0.02407 -0.04388 -0.06868 2.31756 D15 2.36965 -0.00066 -0.02226 -0.02886 -0.05016 2.31949 D16 -1.81588 -0.00126 -0.02985 -0.04079 -0.07021 -1.88608 D17 0.24234 -0.00068 -0.02644 -0.03253 -0.05930 0.18305 D18 2.84065 0.00011 0.00682 0.03652 0.04088 2.88153 D19 -1.28641 0.00030 0.01206 0.02608 0.03619 -1.25022 D20 0.84600 0.00110 0.00637 0.03309 0.03828 0.88428 D21 0.81618 -0.00032 0.00283 0.02584 0.02794 0.84412 D22 2.97230 -0.00013 0.00807 0.01540 0.02325 2.99555 D23 -1.17848 0.00067 0.00238 0.02241 0.02534 -1.15314 D24 -1.35284 0.00010 0.00013 0.03779 0.03750 -1.31534 D25 0.80328 0.00029 0.00537 0.02735 0.03281 0.83609 D26 2.93569 0.00109 -0.00032 0.03436 0.03490 2.97059 D27 -0.37521 0.00121 0.04166 0.08730 0.12910 -0.24611 D28 2.71619 0.00216 0.04218 0.14821 0.19018 2.90637 D29 -2.52138 0.00196 0.03719 0.10724 0.14493 -2.37645 D30 0.57002 0.00291 0.03771 0.16815 0.20601 0.77603 D31 1.68360 0.00077 0.04019 0.09431 0.13331 1.81691 D32 -1.50818 0.00172 0.04071 0.15523 0.19439 -1.31379 D33 0.90996 0.00026 0.01894 0.01834 0.03636 0.94631 D34 3.05266 -0.00051 0.01197 0.00953 0.02096 3.07361 D35 -1.15923 0.00145 0.01156 0.03645 0.04860 -1.11063 D36 -1.11663 0.00119 0.00764 0.02018 0.02903 -1.08760 D37 1.02607 0.00042 0.00068 0.01136 0.01363 1.03970 D38 3.09737 0.00238 0.00027 0.03829 0.04127 3.13864 D39 3.05348 0.00031 0.02189 0.01217 0.03331 3.08679 D40 -1.08701 -0.00046 0.01493 0.00336 0.01791 -1.06910 D41 0.98429 0.00150 0.01452 0.03028 0.04555 1.02984 D42 0.37788 -0.00238 -0.04658 -0.12787 -0.17591 0.20197 D43 -2.71973 -0.00309 -0.04797 -0.17973 -0.22956 -2.94929 D44 2.00908 0.00144 0.05738 0.05078 0.10820 2.11728 D45 -0.14911 0.00306 0.05532 0.08671 0.14168 -0.00743 D46 -2.22337 0.00172 0.04548 0.05389 0.09861 -2.12476 D47 -1.06679 -0.00002 0.07262 -0.03074 0.04177 -1.02502 D48 3.05820 0.00160 0.07056 0.00518 0.07525 3.13345 D49 0.98394 0.00026 0.06072 -0.02763 0.03218 1.01612 D50 -2.98509 -0.00152 -0.07090 -0.04986 -0.12157 -3.10666 D51 0.24228 -0.00357 -0.05264 -0.13981 -0.19267 0.04961 D52 0.08792 0.00003 -0.08699 0.03572 -0.05225 0.03567 D53 -2.96789 -0.00202 -0.06873 -0.05423 -0.12335 -3.09124 D54 2.89631 0.00105 0.01863 0.06572 0.08343 2.97974 D55 -1.34010 0.00110 0.00992 0.07109 0.08019 -1.25991 D56 0.85125 0.00022 0.02091 0.03319 0.05292 0.90417 D57 0.86920 0.00142 0.01551 0.06856 0.08491 0.95411 D58 2.91597 0.00148 0.00680 0.07393 0.08167 2.99764 D59 -1.17586 0.00059 0.01779 0.03603 0.05440 -1.12146 D60 -1.23024 0.00006 0.00848 0.04248 0.05046 -1.17978 D61 0.81653 0.00012 -0.00023 0.04784 0.04722 0.86375 D62 3.00789 -0.00076 0.01076 0.00994 0.01995 3.02784 D63 2.46504 -0.00098 -0.03653 -0.06052 -0.09715 2.36789 D64 -1.75669 -0.00076 -0.04102 -0.05918 -0.10014 -1.85683 D65 0.30916 -0.00068 -0.03005 -0.05182 -0.08233 0.22683 D66 0.46193 -0.00221 -0.03955 -0.09979 -0.13927 0.32266 D67 2.52339 -0.00200 -0.04404 -0.09845 -0.14226 2.38112 D68 -1.69395 -0.00191 -0.03307 -0.09108 -0.12446 -1.81840 D69 -1.62531 -0.00163 -0.03851 -0.08913 -0.12786 -1.75317 D70 0.43615 -0.00141 -0.04300 -0.08779 -0.13085 0.30530 D71 2.50200 -0.00132 -0.03203 -0.08042 -0.11304 2.38895 D72 -1.24141 0.00072 0.00370 0.04093 0.04536 -1.19605 D73 2.95740 -0.00034 0.01404 0.01032 0.02456 2.98196 D74 0.73497 0.00027 -0.00153 0.05437 0.05185 0.78682 D75 2.89397 0.00052 -0.00663 0.04828 0.04277 2.93675 D76 0.80960 -0.00054 0.00371 0.01767 0.02198 0.83158 D77 -1.41283 0.00007 -0.01186 0.06172 0.04927 -1.36357 D78 0.83817 0.00151 0.00691 0.05886 0.06638 0.90455 D79 -1.24621 0.00045 0.01725 0.02825 0.04558 -1.20062 D80 2.81455 0.00106 0.00167 0.07230 0.07287 2.88742 D81 1.01415 -0.00072 0.06684 -0.04209 0.02413 1.03828 D82 -2.20973 0.00123 0.04957 0.04369 0.09235 -2.11738 D83 -1.01368 -0.00088 0.07656 -0.05342 0.02373 -0.98995 D84 2.04562 0.00107 0.05929 0.03237 0.09195 2.13757 D85 3.03508 0.00126 0.06221 0.00724 0.06971 3.10479 D86 -0.18880 0.00321 0.04494 0.09302 0.13793 -0.05087 Item Value Threshold Converged? Maximum Force 0.008703 0.000450 NO RMS Force 0.001628 0.000300 NO Maximum Displacement 0.394156 0.001800 NO RMS Displacement 0.068959 0.001200 NO Predicted change in Energy=-8.078357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.882624 0.151383 0.037200 2 6 0 0.485502 -0.238499 -1.381835 3 6 0 1.114763 -1.637187 -1.597356 4 6 0 1.575930 -2.075552 -0.227762 5 1 0 -0.608907 -0.270656 -1.417656 6 1 0 0.413541 -2.375480 -1.989236 7 8 0 1.566100 -0.938834 0.651397 8 8 0 0.678341 1.190817 0.640303 9 8 0 1.929687 -3.170475 0.171627 10 6 0 0.892508 0.102176 -3.819897 11 1 0 0.301859 0.553238 -4.609600 12 6 0 1.014755 0.763898 -2.456001 13 1 0 0.462351 1.703280 -2.395519 14 6 0 2.546549 0.996835 -2.238888 15 1 0 2.914023 1.564639 -3.099915 16 1 0 2.741783 1.600669 -1.348253 17 6 0 3.256809 -0.384412 -2.170312 18 1 0 4.176470 -0.392264 -2.760337 19 1 0 3.549918 -0.609446 -1.137897 20 6 0 2.279562 -1.490876 -2.662980 21 1 0 2.787157 -2.450688 -2.782985 22 6 0 1.569003 -1.052769 -3.933004 23 1 0 1.636316 -1.642124 -4.840890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524262 0.000000 3 C 2.434059 1.548789 0.000000 4 C 2.347363 2.428102 1.510174 0.000000 5 H 2.125885 1.095468 2.206975 3.073598 0.000000 6 H 3.272845 2.222792 1.091036 2.131641 2.408815 7 O 1.425815 2.406698 2.397560 1.437061 3.075402 8 O 1.218970 2.483782 3.632518 3.496908 2.833391 9 O 3.485563 3.618757 2.478785 1.217996 4.168840 10 C 3.857423 2.495167 2.830983 4.255936 2.857274 11 H 4.700162 3.328519 3.812136 5.266336 3.420059 12 C 2.570737 1.561647 2.551956 3.652731 2.187406 13 H 2.916013 2.190569 3.495915 4.496531 2.449538 14 C 2.943469 2.551177 3.065884 3.798195 3.498265 15 H 3.995668 3.478623 3.968212 4.826048 4.313855 16 H 2.734297 2.911094 3.632211 4.016131 3.838464 17 C 3.285869 2.884983 2.546779 3.075518 3.939949 18 H 4.355592 3.942988 3.503770 4.001275 4.971662 19 H 3.012336 3.096409 2.682784 2.621916 4.181970 20 C 3.455347 2.535436 1.585471 2.601391 3.373874 21 H 4.283860 3.486347 2.205538 2.852536 4.260271 22 C 4.205189 2.888854 2.450129 3.843820 3.417890 23 H 5.251712 3.906354 3.285202 4.633838 4.317463 6 7 8 9 10 6 H 0.000000 7 O 3.219517 0.000000 8 O 4.438814 2.307304 0.000000 9 O 2.756818 2.311406 4.561402 0.000000 10 C 3.117613 4.640032 4.596128 5.264812 0.000000 11 H 3.931434 5.612724 5.301861 6.275029 1.084414 12 C 3.230329 3.585973 3.143650 4.818799 1.520865 13 H 4.099235 4.181234 3.086338 5.700596 2.185731 14 C 3.998069 3.614117 3.437670 4.853615 2.456798 15 H 4.796932 4.707081 4.373471 5.838939 2.596863 16 H 4.652024 3.439463 2.894846 5.072805 3.431374 17 C 3.475818 3.335854 4.126670 3.874026 2.923665 18 H 4.322890 4.330438 5.129075 4.622002 3.485907 19 H 3.698718 2.691766 3.827388 3.301344 3.842052 20 C 2.172208 3.434950 4.546105 3.313377 2.408358 21 H 2.503946 3.946094 5.424625 3.159601 3.343949 22 C 2.619712 4.585818 5.171276 4.632793 1.343256 23 H 3.188247 5.537578 6.243937 5.248548 2.153662 11 12 13 14 15 11 H 0.000000 12 C 2.278285 0.000000 13 H 2.500102 1.091442 0.000000 14 C 3.294797 1.564541 2.206236 0.000000 15 H 3.182056 2.159404 2.554621 1.094900 0.000000 16 H 4.205559 2.215833 2.510599 1.093601 1.760479 17 C 3.944748 2.535161 3.495450 1.554676 2.186427 18 H 4.396175 3.380203 4.280079 2.204121 2.353414 19 H 4.894327 3.170256 4.057509 2.190678 2.996752 20 C 3.446598 2.593566 3.684620 2.537685 3.151131 21 H 4.305438 3.685361 4.776012 3.498477 4.029812 22 C 2.154691 2.406036 3.344300 2.833109 3.058421 23 H 2.579512 3.444267 4.306943 3.816156 3.866117 16 17 18 19 20 16 H 0.000000 17 C 2.209430 0.000000 18 H 2.832682 1.092688 0.000000 19 H 2.362612 1.096556 1.752726 0.000000 20 C 3.391137 1.556276 2.194239 2.171775 0.000000 21 H 4.298139 2.205773 2.483508 2.584239 1.092379 22 C 3.885497 2.530311 2.934332 3.454445 1.519800 23 H 4.892472 3.367465 3.513294 4.294235 2.275946 21 22 23 21 H 0.000000 22 C 2.181884 0.000000 23 H 2.492626 1.084494 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 -1.258434 1.265924 -0.205561 2 6 0 -0.059354 0.645329 -0.912981 3 6 0 -0.222505 -0.880207 -0.701160 4 6 0 -1.617828 -1.053098 -0.149971 5 1 0 -0.124784 0.922328 -1.970828 6 1 0 -0.129119 -1.460819 -1.620142 7 8 0 -2.113150 0.228712 0.270465 8 8 0 -1.536541 2.441134 -0.039953 9 8 0 -2.296866 -2.056427 -0.024471 10 6 0 2.393385 0.194009 -0.833995 11 1 0 3.230763 0.569898 -1.411453 12 6 0 1.305705 1.129410 -0.329011 13 1 0 1.484713 2.169102 -0.608731 14 6 0 1.294971 0.958895 1.226174 15 1 0 2.313800 1.146513 1.580565 16 1 0 0.645699 1.694349 1.709409 17 6 0 0.873696 -0.498584 1.565730 18 1 0 1.507581 -0.928034 2.345300 19 1 0 -0.150964 -0.516201 1.955853 20 6 0 0.929759 -1.364890 0.274077 21 1 0 0.797513 -2.426231 0.496241 22 6 0 2.209904 -1.093778 -0.498917 23 1 0 2.901464 -1.896321 -0.730857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2523511 0.8949517 0.6637900 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.1519549793 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.560136683 A.U. after 14 cycles Convg = 0.6050D-08 -V/T = 2.0056 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 -0.000509866 -0.001259943 0.002312310 2 6 0.000043547 -0.000035144 0.002639918 3 6 0.000890168 0.000367892 -0.003004087 4 6 0.003887179 0.002010667 0.004599706 5 1 -0.000236239 -0.000216692 -0.000934958 6 1 -0.001784472 -0.000415496 0.001658018 7 8 -0.004296322 -0.002180487 -0.002501849 8 8 0.001450834 -0.001284888 -0.001945116 9 8 0.000620334 0.002322547 -0.002005420 10 6 -0.003681423 -0.002411556 0.002422443 11 1 0.001142860 0.000540748 -0.001151780 12 6 0.001889309 0.003298944 -0.003455276 13 1 0.000102834 0.000537220 0.000589726 14 6 0.000246373 0.000852912 -0.002782969 15 1 0.000427907 0.001223987 0.001100547 16 1 -0.001014248 -0.000639117 0.001868130 17 6 -0.000295770 0.000388675 0.003009555 18 1 -0.000374517 0.000127296 -0.002023766 19 1 0.001891533 0.000106370 -0.000449844 20 6 -0.004108941 -0.005128439 0.000430260 21 1 0.000443587 -0.000204988 0.000964769 22 6 0.004437498 0.002561714 -0.001135700 23 1 -0.001172164 -0.000562223 -0.000204613 ------------------------------------------------------------------- Cartesian Forces: Max 0.005128439 RMS 0.002018146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003579437 RMS 0.000772466 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -7.45D-03 DEPred=-8.08D-03 R= 9.22D-01 SS= 1.41D+00 RLast= 8.69D-01 DXNew= 1.4270D+00 2.6081D+00 Trust test= 9.22D-01 RLast= 8.69D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00452 0.00523 0.00546 0.00707 0.00779 Eigenvalues --- 0.00848 0.01332 0.02123 0.02162 0.02944 Eigenvalues --- 0.03217 0.03672 0.04276 0.04485 0.04666 Eigenvalues --- 0.04939 0.05095 0.05174 0.05230 0.05450 Eigenvalues --- 0.05654 0.06465 0.07367 0.07572 0.07894 Eigenvalues --- 0.08038 0.08693 0.08947 0.09809 0.10635 Eigenvalues --- 0.12378 0.15540 0.15995 0.16015 0.18958 Eigenvalues --- 0.21009 0.23592 0.24309 0.24945 0.25000 Eigenvalues --- 0.25793 0.26117 0.26371 0.28507 0.28562 Eigenvalues --- 0.29523 0.30298 0.32393 0.34606 0.36297 Eigenvalues --- 0.37224 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37281 0.37402 0.38339 Eigenvalues --- 0.47439 0.77010 0.80228 RFO step: Lambda=-2.56131647D-03 EMin= 4.52022420D-03 Quartic linear search produced a step of 0.56041. Iteration 1 RMS(Cart)= 0.06754355 RMS(Int)= 0.00320944 Iteration 2 RMS(Cart)= 0.00364003 RMS(Int)= 0.00129558 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.00129556 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00129556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88044 -0.00084 0.00112 -0.00718 -0.00500 2.87544 R2 2.69440 -0.00174 -0.00431 -0.00754 -0.01015 2.68425 R3 2.30352 -0.00230 0.00658 -0.00867 -0.00209 2.30143 R4 2.92679 0.00022 -0.01219 0.00838 -0.00580 2.92099 R5 2.07013 0.00027 -0.00147 0.00214 0.00068 2.07081 R6 2.95109 0.00268 -0.00026 0.00905 0.00864 2.95973 R7 2.85382 0.00086 0.00416 0.00156 0.00410 2.85791 R8 2.06176 0.00083 0.00029 0.00321 0.00350 2.06526 R9 2.99611 -0.00128 -0.00023 -0.01071 -0.01137 2.98473 R10 2.71565 -0.00358 -0.00210 -0.01588 -0.01787 2.69779 R11 2.30168 -0.00257 0.00809 -0.01016 -0.00207 2.29960 R12 2.04924 0.00044 -0.00227 0.00301 0.00074 2.04998 R13 2.87402 0.00022 -0.01333 0.00753 -0.00513 2.86889 R14 2.53839 0.00089 -0.00506 0.00365 -0.00039 2.53800 R15 2.06253 0.00044 -0.00338 0.00356 0.00018 2.06271 R16 2.95655 -0.00010 0.00113 -0.00158 -0.00041 2.95615 R17 2.06906 -0.00009 -0.00048 0.00011 -0.00036 2.06870 R18 2.06661 0.00099 -0.00362 0.00577 0.00215 2.06876 R19 2.93791 0.00120 -0.00248 0.01003 0.00741 2.94532 R20 2.06488 0.00078 -0.00212 0.00411 0.00199 2.06687 R21 2.07219 0.00006 -0.00169 0.00455 0.00286 2.07505 R22 2.94094 0.00203 -0.00558 0.01012 0.00439 2.94533 R23 2.06430 0.00028 -0.00319 0.00283 -0.00037 2.06393 R24 2.87201 0.00051 -0.00934 0.00422 -0.00495 2.86706 R25 2.04940 0.00040 -0.00197 0.00273 0.00077 2.05016 A1 1.90746 0.00041 0.00050 0.00359 -0.00015 1.90731 A2 2.25888 -0.00066 -0.00021 -0.00238 -0.00208 2.25680 A3 2.11673 0.00026 -0.00014 -0.00008 0.00019 2.11692 A4 1.82832 -0.00068 0.00713 -0.00183 0.00326 1.83158 A5 1.87364 0.00012 0.00850 -0.00759 0.00097 1.87461 A6 1.96912 0.00038 -0.01273 0.01056 0.00019 1.96931 A7 1.95502 0.00005 -0.00599 0.00208 -0.00314 1.95188 A8 1.92438 0.00014 0.00931 -0.00103 0.00706 1.93144 A9 1.91233 -0.00003 -0.00609 -0.00206 -0.00808 1.90425 A10 1.83383 -0.00033 0.00193 0.00786 0.00625 1.84008 A11 1.98227 -0.00012 -0.00475 -0.00202 -0.00563 1.97664 A12 1.88460 0.00043 -0.00079 0.00952 0.00781 1.89241 A13 1.90243 0.00031 -0.00803 0.00131 -0.00619 1.89624 A14 1.99543 -0.00059 0.00380 -0.02876 -0.02172 1.97371 A15 1.86838 0.00026 0.00762 0.01095 0.01817 1.88656 A16 1.89983 0.00005 0.01144 0.00214 0.00572 1.90555 A17 2.27447 -0.00100 -0.00944 -0.00260 -0.00890 2.26556 A18 2.10884 0.00095 -0.00144 0.00114 0.00288 2.11172 A19 1.92257 0.00093 0.00720 0.01095 0.01196 1.93453 A20 2.11282 0.00049 -0.00062 0.00225 0.00049 2.11331 A21 2.17807 -0.00064 -0.00079 -0.00573 -0.00766 2.17041 A22 1.99230 0.00015 0.00256 0.00346 0.00523 1.99753 A23 1.88633 -0.00076 0.00012 -0.01458 -0.01485 1.87148 A24 1.92070 0.00030 -0.01884 0.00885 -0.00917 1.91153 A25 1.90914 -0.00022 -0.00647 -0.00769 -0.01460 1.89454 A26 1.96437 0.00060 0.00754 0.00428 0.01147 1.97584 A27 1.84204 0.00041 0.00403 0.01931 0.02315 1.86519 A28 1.93874 -0.00037 0.01437 -0.01050 0.00342 1.94216 A29 1.87201 -0.00008 0.01692 -0.00092 0.01623 1.88824 A30 1.94982 -0.00006 -0.00941 -0.01101 -0.01984 1.92998 A31 1.89773 -0.00021 -0.00114 0.00382 0.00050 1.89822 A32 1.86940 0.00000 -0.00584 0.00336 -0.00249 1.86692 A33 1.91994 0.00064 0.00724 0.00898 0.01704 1.93699 A34 1.95312 -0.00026 -0.00613 -0.00385 -0.01026 1.94286 A35 1.94666 -0.00033 0.00291 -0.00887 -0.00481 1.94185 A36 1.92407 0.00012 0.00451 0.00326 0.00739 1.93146 A37 1.90797 0.00041 0.00964 0.00391 0.01180 1.91977 A38 1.85662 0.00004 -0.00513 0.00221 -0.00315 1.85347 A39 1.93099 -0.00023 -0.01337 -0.00941 -0.02218 1.90881 A40 1.89652 -0.00002 0.00123 0.00932 0.01064 1.90716 A41 1.89037 -0.00011 0.00064 -0.00951 -0.00924 1.88113 A42 1.91148 -0.00007 0.01686 -0.01031 0.00694 1.91842 A43 1.81808 0.00061 0.00682 0.02322 0.02908 1.84717 A44 1.94731 0.00004 -0.01579 0.00438 -0.01132 1.93599 A45 1.93176 -0.00104 -0.00924 -0.01647 -0.02557 1.90619 A46 1.95922 0.00059 0.00338 0.00902 0.01167 1.97090 A47 1.99649 0.00022 0.00382 0.00016 0.00305 1.99954 A48 2.17609 -0.00052 -0.00058 -0.00291 -0.00412 2.17197 A49 2.11051 0.00031 -0.00148 0.00284 0.00071 2.11123 D1 -0.08458 0.00015 -0.03644 0.04231 0.00624 -0.07834 D2 1.99647 -0.00007 -0.03583 0.04016 0.00474 2.00121 D3 -2.17819 0.00021 -0.04548 0.03895 -0.00455 -2.18274 D4 3.07368 -0.00044 -0.04422 -0.03696 -0.08140 2.99229 D5 -1.12846 -0.00067 -0.04362 -0.03911 -0.08289 -1.21135 D6 0.98007 -0.00039 -0.05326 -0.04031 -0.09219 0.88788 D7 -0.06971 0.00066 0.08422 0.00978 0.09447 0.02476 D8 3.05682 0.00118 0.09126 0.08140 0.17379 -3.05258 D9 0.19625 -0.00109 -0.02208 -0.07548 -0.09734 0.09892 D10 2.27387 -0.00099 -0.03331 -0.06989 -0.10397 2.16990 D11 -1.94019 -0.00044 -0.02720 -0.05104 -0.07936 -2.01955 D12 -1.82919 -0.00086 -0.03337 -0.06645 -0.09883 -1.92802 D13 0.24842 -0.00076 -0.04460 -0.06086 -0.10545 0.14297 D14 2.31756 -0.00021 -0.03849 -0.04201 -0.08085 2.23671 D15 2.31949 -0.00096 -0.02811 -0.06452 -0.09130 2.22818 D16 -1.88608 -0.00086 -0.03934 -0.05893 -0.09793 -1.98402 D17 0.18305 -0.00031 -0.03323 -0.04008 -0.07333 0.10972 D18 2.88153 -0.00052 0.02291 0.03328 0.05440 2.93594 D19 -1.25022 -0.00008 0.02028 0.03467 0.05335 -1.19687 D20 0.88428 -0.00048 0.02145 0.02228 0.04247 0.92675 D21 0.84412 0.00000 0.01566 0.02964 0.04551 0.88963 D22 2.99555 0.00045 0.01303 0.03103 0.04446 3.04001 D23 -1.15314 0.00004 0.01420 0.01864 0.03358 -1.11956 D24 -1.31534 -0.00014 0.02102 0.02912 0.05024 -1.26510 D25 0.83609 0.00030 0.01839 0.03051 0.04919 0.88528 D26 2.97059 -0.00010 0.01956 0.01811 0.03831 3.00890 D27 -0.24611 0.00145 0.07235 0.08483 0.15732 -0.08879 D28 2.90637 0.00068 0.10658 0.01058 0.11729 3.02366 D29 -2.37645 0.00161 0.08122 0.08200 0.16372 -2.21273 D30 0.77603 0.00084 0.11545 0.00775 0.12369 0.89972 D31 1.81691 0.00144 0.07471 0.08591 0.15903 1.97594 D32 -1.31379 0.00067 0.10894 0.01166 0.11900 -1.19479 D33 0.94631 -0.00032 0.02037 0.02692 0.04599 0.99231 D34 3.07361 -0.00038 0.01174 0.02006 0.03063 3.10424 D35 -1.11063 0.00062 0.02723 0.03844 0.06511 -1.04553 D36 -1.08760 0.00015 0.01627 0.02771 0.04588 -1.04172 D37 1.03970 0.00009 0.00764 0.02085 0.03051 1.07021 D38 3.13864 0.00109 0.02313 0.03923 0.06499 -3.07956 D39 3.08679 -0.00006 0.01867 0.03632 0.05464 3.14143 D40 -1.06910 -0.00012 0.01004 0.02946 0.03927 -1.02983 D41 1.02984 0.00088 0.02553 0.04784 0.07375 1.10359 D42 0.20197 -0.00132 -0.09858 -0.06059 -0.16011 0.04186 D43 -2.94929 -0.00065 -0.12865 0.00532 -0.12432 -3.07361 D44 2.11728 0.00095 0.06063 -0.00421 0.05694 2.17422 D45 -0.00743 0.00071 0.07940 -0.00803 0.07144 0.06401 D46 -2.12476 0.00054 0.05526 -0.01026 0.04448 -2.08028 D47 -1.02502 0.00003 0.02341 -0.02999 -0.00637 -1.03139 D48 3.13345 -0.00022 0.04217 -0.03380 0.00813 3.14159 D49 1.01612 -0.00038 0.01803 -0.03604 -0.01883 0.99729 D50 -3.10666 0.00024 -0.06813 0.01359 -0.05460 3.12192 D51 0.04961 -0.00076 -0.10798 0.00651 -0.10128 -0.05168 D52 0.03567 0.00121 -0.02928 0.04047 0.01107 0.04675 D53 -3.09124 0.00020 -0.06913 0.03339 -0.03561 -3.12685 D54 2.97974 0.00019 0.04675 0.04061 0.08660 3.06634 D55 -1.25991 0.00012 0.04494 0.03804 0.08226 -1.17765 D56 0.90417 -0.00041 0.02966 0.02839 0.05661 0.96079 D57 0.95411 0.00096 0.04758 0.05110 0.09895 1.05306 D58 2.99764 0.00089 0.04577 0.04852 0.09462 3.09226 D59 -1.12146 0.00036 0.03049 0.03888 0.06897 -1.05249 D60 -1.17978 0.00018 0.02828 0.03971 0.06770 -1.11208 D61 0.86375 0.00011 0.02646 0.03714 0.06337 0.92712 D62 3.02784 -0.00042 0.01118 0.02749 0.03771 3.06555 D63 2.36789 -0.00064 -0.05444 -0.05476 -0.10906 2.25883 D64 -1.85683 -0.00072 -0.05612 -0.05548 -0.11127 -1.96810 D65 0.22683 -0.00042 -0.04614 -0.03962 -0.08591 0.14092 D66 0.32266 -0.00079 -0.07805 -0.06099 -0.13906 0.18360 D67 2.38112 -0.00086 -0.07973 -0.06170 -0.14127 2.23985 D68 -1.81840 -0.00056 -0.06975 -0.04584 -0.11590 -1.93431 D69 -1.75317 -0.00105 -0.07165 -0.06867 -0.14055 -1.89372 D70 0.30530 -0.00112 -0.07333 -0.06939 -0.14276 0.16253 D71 2.38895 -0.00082 -0.06335 -0.05353 -0.11740 2.27156 D72 -1.19605 0.00008 0.02542 0.02008 0.04688 -1.14917 D73 2.98196 0.00022 0.01377 0.03639 0.05114 3.03310 D74 0.78682 0.00020 0.02906 0.03378 0.06302 0.84984 D75 2.93675 0.00037 0.02397 0.03486 0.05972 2.99646 D76 0.83158 0.00050 0.01232 0.05116 0.06397 0.89555 D77 -1.36357 0.00049 0.02761 0.04856 0.07585 -1.28771 D78 0.90455 0.00046 0.03720 0.03201 0.06985 0.97440 D79 -1.20062 0.00060 0.02555 0.04832 0.07411 -1.12651 D80 2.88742 0.00058 0.04084 0.04571 0.08599 2.97341 D81 1.03828 -0.00075 0.01352 -0.03977 -0.02692 1.01135 D82 -2.11738 0.00021 0.05175 -0.03304 0.01792 -2.09946 D83 -0.98995 -0.00046 0.01330 -0.03364 -0.01955 -1.00950 D84 2.13757 0.00049 0.05153 -0.02691 0.02530 2.16287 D85 3.10479 -0.00016 0.03907 -0.03353 0.00607 3.11086 D86 -0.05087 0.00079 0.07730 -0.02680 0.05092 0.00005 Item Value Threshold Converged? Maximum Force 0.003579 0.000450 NO RMS Force 0.000772 0.000300 NO Maximum Displacement 0.389060 0.001800 NO RMS Displacement 0.067086 0.001200 NO Predicted change in Energy=-2.411849D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791112 0.159619 0.029982 2 6 0 0.467126 -0.241781 -1.401532 3 6 0 1.115485 -1.633333 -1.581715 4 6 0 1.644718 -2.010490 -0.216123 5 1 0 -0.624179 -0.285991 -1.490608 6 1 0 0.407791 -2.400306 -1.906249 7 8 0 1.458582 -0.913557 0.678390 8 8 0 0.616279 1.226671 0.590362 9 8 0 2.135568 -3.055740 0.167751 10 6 0 0.898669 0.113719 -3.820970 11 1 0 0.364549 0.601640 -4.629330 12 6 0 1.027133 0.769846 -2.457966 13 1 0 0.484624 1.713989 -2.382242 14 6 0 2.555746 0.970665 -2.193146 15 1 0 2.956885 1.617055 -2.980326 16 1 0 2.716785 1.488087 -1.241939 17 6 0 3.253908 -0.422761 -2.205485 18 1 0 4.126081 -0.423521 -2.865470 19 1 0 3.626855 -0.678198 -1.204775 20 6 0 2.249388 -1.518010 -2.675165 21 1 0 2.750270 -2.481169 -2.794781 22 6 0 1.557141 -1.050591 -3.941718 23 1 0 1.586129 -1.648172 -4.846738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521618 0.000000 3 C 2.432583 1.545720 0.000000 4 C 2.344906 2.433157 1.512342 0.000000 5 H 2.124573 1.095827 2.202286 3.121875 0.000000 6 H 3.232513 2.217541 1.092886 2.130369 2.389152 7 O 1.420442 2.400072 2.396637 1.427607 3.071854 8 O 1.217863 2.479161 3.625844 3.491034 2.856101 9 O 3.487847 3.628322 2.474761 1.216898 4.247102 10 C 3.852727 2.483201 2.848414 4.250150 2.812369 11 H 4.699630 3.337747 3.853176 5.285684 3.408379 12 C 2.572541 1.566220 2.559470 3.624574 2.185727 13 H 2.885971 2.187952 3.499056 4.462022 2.454461 14 C 2.951953 2.541458 3.037927 3.691325 3.490654 15 H 3.984551 3.485220 3.988971 4.745702 4.320285 16 H 2.662860 2.842337 3.524609 3.800219 3.790941 17 C 3.376661 2.906070 2.535237 3.011302 3.945797 18 H 4.454853 3.945135 3.489321 3.961650 4.947134 19 H 3.204372 3.195788 2.713180 2.584822 4.278647 20 C 3.501261 2.535224 1.579452 2.579739 3.343417 21 H 4.334899 3.488373 2.205194 2.844866 4.231617 22 C 4.222062 2.880077 2.470680 3.848264 3.369082 23 H 5.261422 3.885813 3.298803 4.645138 4.243184 6 7 8 9 10 6 H 0.000000 7 O 3.161478 0.000000 8 O 4.408116 2.301694 0.000000 9 O 2.777820 2.303912 4.563538 0.000000 10 C 3.198036 4.648982 4.558317 5.242641 0.000000 11 H 4.053236 5.627133 5.263004 6.286885 1.084803 12 C 3.276863 3.585627 3.109629 4.770548 1.518152 13 H 4.142450 4.149706 3.015160 5.654945 2.191400 14 C 4.007426 3.605520 3.402203 4.686397 2.475898 15 H 4.877572 4.694157 4.287266 5.693853 2.683832 16 H 4.570816 3.322443 2.799605 4.792849 3.441778 17 C 3.478592 3.432318 4.182639 3.716922 2.905986 18 H 4.318965 4.462581 5.194672 4.482315 3.408489 19 H 3.717538 2.881512 3.989312 3.124175 3.861943 20 C 2.182007 3.498153 4.567711 3.234152 2.408288 21 H 2.506638 4.023529 5.455381 3.079706 3.348870 22 C 2.699234 4.623190 5.158574 4.609006 1.343049 23 H 3.255865 5.575210 6.226346 5.237197 2.151525 11 12 13 14 15 11 H 0.000000 12 C 2.276430 0.000000 13 H 2.510207 1.091539 0.000000 14 C 3.297349 1.564326 2.208582 0.000000 15 H 3.235813 2.171305 2.545422 1.094708 0.000000 16 H 4.218201 2.202162 2.516718 1.094740 1.759622 17 C 3.908045 2.538618 3.502267 1.558594 2.202147 18 H 4.279169 3.345693 4.250020 2.204932 2.354605 19 H 4.899816 3.228912 4.120996 2.200659 2.978192 20 C 3.444459 2.602954 3.694052 2.553371 3.228360 21 H 4.308242 3.694827 4.785676 3.509268 4.107622 22 C 2.150571 2.407575 3.350397 2.853102 3.162261 23 H 2.569276 3.444636 4.311749 3.852274 4.003021 16 17 18 19 20 16 H 0.000000 17 C 2.206413 0.000000 18 H 2.876841 1.093740 0.000000 19 H 2.349978 1.098070 1.752710 0.000000 20 C 3.362918 1.558599 2.180848 2.182830 0.000000 21 H 4.262327 2.199538 2.476241 2.558755 1.092184 22 C 3.883100 2.507528 2.854992 3.451557 1.517182 23 H 4.910100 3.355494 3.446237 4.285943 2.274331 21 22 23 21 H 0.000000 22 C 2.187596 0.000000 23 H 2.501926 1.084899 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 -1.314076 1.247746 -0.231359 2 6 0 -0.065498 0.686740 -0.895924 3 6 0 -0.195445 -0.847288 -0.757626 4 6 0 -1.563374 -1.082690 -0.157182 5 1 0 -0.081511 1.004227 -1.944629 6 1 0 -0.138452 -1.373088 -1.714019 7 8 0 -2.158599 0.175231 0.161258 8 8 0 -1.594286 2.403005 0.033311 9 8 0 -2.160636 -2.125253 0.035641 10 6 0 2.391280 0.345141 -0.778297 11 1 0 3.250656 0.802606 -1.256834 12 6 0 1.257853 1.191791 -0.227560 13 1 0 1.382319 2.258093 -0.424958 14 6 0 1.181075 0.903946 1.308138 15 1 0 2.138238 1.187708 1.757251 16 1 0 0.411279 1.524539 1.777960 17 6 0 0.893151 -0.613102 1.519991 18 1 0 1.600759 -1.056179 2.226562 19 1 0 -0.105127 -0.761329 1.952687 20 6 0 0.981050 -1.367387 0.158904 21 1 0 0.890519 -2.446073 0.304187 22 6 0 2.263269 -0.972022 -0.549223 23 1 0 2.983762 -1.721621 -0.859057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2498270 0.9044892 0.6666027 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.1126799811 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.562370981 A.U. after 14 cycles Convg = 0.4408D-08 -V/T = 2.0056 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 0.006236707 0.001722456 -0.002543134 2 6 -0.004432854 0.000257628 0.003313811 3 6 0.003645525 0.000052932 -0.005073189 4 6 -0.004692846 -0.000585069 0.004196717 5 1 -0.000059139 -0.000161024 -0.001127722 6 1 -0.000742574 -0.000124807 0.000970015 7 8 -0.000177455 -0.001135449 0.000373278 8 8 -0.003095415 -0.000742841 0.001153040 9 8 0.002333438 0.000363824 -0.001100431 10 6 0.001569466 0.002057879 -0.000968050 11 1 -0.000924027 -0.000514718 -0.000035812 12 6 0.001432004 -0.000113898 0.000403196 13 1 0.000438665 0.000565140 -0.000302047 14 6 -0.001038662 -0.000316832 -0.000822290 15 1 0.000298804 -0.000267112 0.000291389 16 1 -0.000537620 -0.000005296 0.000504480 17 6 0.002908052 0.000986146 0.000936466 18 1 -0.000253899 0.000679269 -0.001014310 19 1 0.000450170 0.000264259 -0.000826959 20 6 -0.002359777 -0.001132886 0.001405908 21 1 -0.000410516 -0.000461406 0.000564978 22 6 -0.001214115 -0.002016986 0.000297295 23 1 0.000626067 0.000628789 -0.000596626 ------------------------------------------------------------------- Cartesian Forces: Max 0.006236707 RMS 0.001801392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002488618 RMS 0.000570911 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.23D-03 DEPred=-2.41D-03 R= 9.26D-01 SS= 1.41D+00 RLast= 7.81D-01 DXNew= 2.4000D+00 2.3433D+00 Trust test= 9.26D-01 RLast= 7.81D-01 DXMaxT set to 2.34D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00254 0.00523 0.00618 0.00686 0.00845 Eigenvalues --- 0.01023 0.01482 0.02133 0.02175 0.02959 Eigenvalues --- 0.03237 0.03862 0.04306 0.04473 0.04773 Eigenvalues --- 0.04934 0.05005 0.05140 0.05202 0.05481 Eigenvalues --- 0.05638 0.06486 0.07468 0.07636 0.07984 Eigenvalues --- 0.08123 0.08677 0.09002 0.09773 0.10748 Eigenvalues --- 0.12437 0.15635 0.15811 0.15987 0.19042 Eigenvalues --- 0.21150 0.23717 0.24242 0.24836 0.24971 Eigenvalues --- 0.25767 0.26123 0.26374 0.28534 0.28638 Eigenvalues --- 0.29623 0.30281 0.32003 0.34766 0.36314 Eigenvalues --- 0.37216 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37288 0.37466 0.38398 Eigenvalues --- 0.47410 0.77065 0.80228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.97320189D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.04793 -0.04793 Iteration 1 RMS(Cart)= 0.08304675 RMS(Int)= 0.01874350 Iteration 2 RMS(Cart)= 0.01679613 RMS(Int)= 0.00161857 Iteration 3 RMS(Cart)= 0.00059533 RMS(Int)= 0.00146742 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00146742 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87544 0.00012 -0.00024 -0.00432 -0.00320 2.87224 R2 2.68425 0.00056 -0.00049 -0.00655 -0.00553 2.67872 R3 2.30143 0.00033 -0.00010 -0.00160 -0.00170 2.29973 R4 2.92099 0.00128 -0.00028 -0.00118 -0.00250 2.91849 R5 2.07081 0.00016 0.00003 0.00043 0.00047 2.07128 R6 2.95973 0.00157 0.00041 0.00845 0.00891 2.96864 R7 2.85791 0.00186 0.00020 0.00726 0.00572 2.86363 R8 2.06526 0.00028 0.00017 0.00279 0.00296 2.06821 R9 2.98473 -0.00091 -0.00055 -0.02046 -0.02126 2.96347 R10 2.69779 -0.00075 -0.00086 -0.01733 -0.01849 2.67929 R11 2.29960 0.00028 -0.00010 -0.00203 -0.00213 2.29748 R12 2.04998 0.00025 0.00004 0.00109 0.00113 2.05111 R13 2.86889 0.00033 -0.00025 0.00063 0.00066 2.86956 R14 2.53800 0.00058 -0.00002 0.00269 0.00296 2.54095 R15 2.06271 0.00025 0.00001 0.00047 0.00048 2.06319 R16 2.95615 -0.00055 -0.00002 -0.00639 -0.00643 2.94971 R17 2.06870 -0.00026 -0.00002 -0.00176 -0.00177 2.06692 R18 2.06876 0.00035 0.00010 0.00223 0.00233 2.07109 R19 2.94532 0.00014 0.00035 0.00569 0.00607 2.95138 R20 2.06687 0.00041 0.00010 0.00206 0.00216 2.06903 R21 2.07505 -0.00066 0.00014 0.00287 0.00301 2.07806 R22 2.94533 0.00249 0.00021 0.00871 0.00896 2.95428 R23 2.06393 0.00016 -0.00002 -0.00029 -0.00031 2.06362 R24 2.86706 0.00047 -0.00024 -0.00131 -0.00159 2.86547 R25 2.05016 0.00017 0.00004 0.00087 0.00091 2.05107 A1 1.90731 0.00048 -0.00001 0.00428 -0.00171 1.90561 A2 2.25680 -0.00020 -0.00010 0.00415 -0.00596 2.25085 A3 2.11692 -0.00015 0.00001 0.00677 -0.00323 2.11369 A4 1.83158 -0.00011 0.00016 -0.00312 -0.00223 1.82935 A5 1.87461 0.00034 0.00005 0.01543 0.01507 1.88968 A6 1.96931 0.00025 0.00001 -0.00553 -0.00511 1.96420 A7 1.95188 0.00010 -0.00015 -0.00280 -0.00281 1.94907 A8 1.93144 -0.00060 0.00034 -0.00207 -0.00311 1.92833 A9 1.90425 0.00004 -0.00039 -0.00155 -0.00149 1.90276 A10 1.84008 -0.00077 0.00030 0.00165 0.00099 1.84107 A11 1.97664 0.00006 -0.00027 -0.00749 -0.00753 1.96911 A12 1.89241 0.00034 0.00037 0.01287 0.01259 1.90500 A13 1.89624 -0.00043 -0.00030 -0.01212 -0.01239 1.88385 A14 1.97371 0.00089 -0.00104 -0.01038 -0.01034 1.96337 A15 1.88656 -0.00007 0.00087 0.01449 0.01548 1.90204 A16 1.90555 0.00050 0.00027 0.00323 -0.00289 1.90265 A17 2.26556 -0.00093 -0.00043 -0.00680 -0.01029 2.25528 A18 2.11172 0.00046 0.00014 0.00789 0.00465 2.11637 A19 1.93453 -0.00021 0.00057 0.00257 0.00444 1.93897 A20 2.11331 0.00025 0.00002 0.00214 0.00235 2.11566 A21 2.17041 -0.00015 -0.00037 -0.00646 -0.00666 2.16375 A22 1.99753 -0.00007 0.00025 0.00451 0.00431 2.00185 A23 1.87148 -0.00018 -0.00071 -0.00529 -0.00589 1.86559 A24 1.91153 0.00019 -0.00044 -0.00011 -0.00038 1.91116 A25 1.89454 0.00061 -0.00070 -0.01587 -0.01703 1.87751 A26 1.97584 -0.00006 0.00055 0.00664 0.00718 1.98302 A27 1.86519 -0.00027 0.00111 0.01898 0.01974 1.88493 A28 1.94216 -0.00027 0.00016 -0.00510 -0.00470 1.93745 A29 1.88824 -0.00022 0.00078 0.01145 0.01274 1.90098 A30 1.92998 -0.00033 -0.00095 -0.01945 -0.01971 1.91027 A31 1.89822 0.00081 0.00002 0.00452 0.00230 1.90052 A32 1.86692 0.00024 -0.00012 -0.00015 -0.00052 1.86640 A33 1.93699 -0.00035 0.00082 0.00876 0.01024 1.94722 A34 1.94286 -0.00017 -0.00049 -0.00492 -0.00506 1.93780 A35 1.94185 0.00004 -0.00023 -0.00919 -0.00871 1.93314 A36 1.93146 0.00003 0.00035 0.00718 0.00781 1.93928 A37 1.91977 -0.00077 0.00057 0.00634 0.00474 1.92451 A38 1.85347 -0.00001 -0.00015 0.00262 0.00226 1.85573 A39 1.90881 0.00052 -0.00106 -0.01882 -0.01923 1.88958 A40 1.90716 0.00024 0.00051 0.01172 0.01272 1.91989 A41 1.88113 0.00090 -0.00044 -0.00049 -0.00145 1.87968 A42 1.91842 -0.00042 0.00033 -0.00271 -0.00214 1.91629 A43 1.84717 -0.00011 0.00139 0.01870 0.01988 1.86705 A44 1.93599 0.00008 -0.00054 -0.00384 -0.00399 1.93200 A45 1.90619 -0.00053 -0.00123 -0.02087 -0.02224 1.88395 A46 1.97090 0.00011 0.00056 0.00970 0.01018 1.98107 A47 1.99954 0.00004 0.00015 0.00027 -0.00034 1.99920 A48 2.17197 -0.00038 -0.00020 -0.00410 -0.00399 2.16798 A49 2.11123 0.00035 0.00003 0.00431 0.00466 2.11588 D1 -0.07834 -0.00087 0.00030 -0.01075 -0.00997 -0.08830 D2 2.00121 -0.00064 0.00023 -0.00816 -0.00707 1.99414 D3 -2.18274 -0.00021 -0.00022 -0.00311 -0.00193 -2.18467 D4 2.99229 0.00128 -0.00390 0.23983 0.23525 -3.05564 D5 -1.21135 0.00150 -0.00397 0.24243 0.23815 -0.97320 D6 0.88788 0.00194 -0.00442 0.24748 0.24329 1.13117 D7 0.02476 0.00054 0.00453 0.08986 0.09462 0.11938 D8 -3.05258 -0.00140 0.00833 -0.13689 -0.12773 3.10288 D9 0.09892 0.00077 -0.00467 -0.06594 -0.07036 0.02856 D10 2.16990 -0.00021 -0.00498 -0.08377 -0.08885 2.08106 D11 -2.01955 -0.00002 -0.00380 -0.06141 -0.06537 -2.08492 D12 -1.92802 0.00038 -0.00474 -0.08103 -0.08555 -2.01356 D13 0.14297 -0.00060 -0.00505 -0.09886 -0.10403 0.03894 D14 2.23671 -0.00041 -0.00388 -0.07650 -0.08056 2.15615 D15 2.22818 0.00068 -0.00438 -0.07564 -0.07953 2.14865 D16 -1.98402 -0.00030 -0.00469 -0.09347 -0.09802 -2.08203 D17 0.10972 -0.00011 -0.00351 -0.07111 -0.07454 0.03518 D18 2.93594 -0.00009 0.00261 0.03303 0.03558 2.97152 D19 -1.19687 -0.00017 0.00256 0.03775 0.04042 -1.15645 D20 0.92675 0.00001 0.00204 0.02153 0.02405 0.95080 D21 0.88963 0.00028 0.00218 0.04189 0.04368 0.93331 D22 3.04001 0.00020 0.00213 0.04662 0.04852 3.08853 D23 -1.11956 0.00038 0.00161 0.03040 0.03215 -1.08740 D24 -1.26510 0.00052 0.00241 0.04785 0.05026 -1.21484 D25 0.88528 0.00045 0.00236 0.05258 0.05510 0.94039 D26 3.00890 0.00062 0.00184 0.03636 0.03873 3.04764 D27 -0.08879 -0.00054 0.00754 0.12111 0.12869 0.03990 D28 3.02366 0.00080 0.00562 0.29651 0.30180 -2.95772 D29 -2.21273 0.00006 0.00785 0.13549 0.14349 -2.06924 D30 0.89972 0.00139 0.00593 0.31088 0.31661 1.21633 D31 1.97594 -0.00013 0.00762 0.13216 0.13897 2.11491 D32 -1.19479 0.00121 0.00570 0.30755 0.31208 -0.88271 D33 0.99231 -0.00041 0.00220 0.03960 0.04103 1.03334 D34 3.10424 -0.00001 0.00147 0.03302 0.03404 3.13828 D35 -1.04553 -0.00018 0.00312 0.05453 0.05748 -0.98805 D36 -1.04172 -0.00021 0.00220 0.03536 0.03785 -1.00387 D37 1.07021 0.00020 0.00146 0.02878 0.03086 1.10107 D38 -3.07956 0.00002 0.00312 0.05029 0.05430 -3.02525 D39 3.14143 -0.00017 0.00262 0.04716 0.04939 -3.09237 D40 -1.02983 0.00023 0.00188 0.04058 0.04240 -0.98743 D41 1.10359 0.00006 0.00354 0.06209 0.06584 1.16943 D42 0.04186 0.00003 -0.00767 -0.13396 -0.14174 -0.09988 D43 -3.07361 -0.00114 -0.00596 -0.29085 -0.29826 2.91131 D44 2.17422 -0.00040 0.00273 0.01631 0.01930 2.19351 D45 0.06401 -0.00048 0.00342 0.01596 0.01939 0.08341 D46 -2.08028 0.00009 0.00213 0.00476 0.00637 -2.07392 D47 -1.03139 0.00010 -0.00031 0.01929 0.01910 -1.01229 D48 3.14159 0.00001 0.00039 0.01894 0.01920 -3.12240 D49 0.99729 0.00059 -0.00090 0.00774 0.00617 1.00346 D50 3.12192 0.00020 -0.00262 -0.02623 -0.02904 3.09289 D51 -0.05168 0.00073 -0.00485 -0.00896 -0.01389 -0.06556 D52 0.04675 -0.00033 0.00053 -0.02970 -0.02923 0.01752 D53 -3.12685 0.00020 -0.00171 -0.01244 -0.01408 -3.14093 D54 3.06634 -0.00027 0.00415 0.09246 0.09611 -3.12073 D55 -1.17765 -0.00030 0.00394 0.08814 0.09182 -1.08582 D56 0.96079 -0.00018 0.00271 0.07250 0.07462 1.03541 D57 1.05306 -0.00023 0.00474 0.09669 0.10147 1.15453 D58 3.09226 -0.00026 0.00454 0.09237 0.09718 -3.09374 D59 -1.05249 -0.00014 0.00331 0.07674 0.07998 -0.97251 D60 -1.11208 0.00020 0.00325 0.07883 0.08197 -1.03012 D61 0.92712 0.00018 0.00304 0.07451 0.07768 1.00480 D62 3.06555 0.00029 0.00181 0.05888 0.06047 3.12603 D63 2.25883 -0.00029 -0.00523 -0.13232 -0.13763 2.12120 D64 -1.96810 -0.00027 -0.00533 -0.13027 -0.13538 -2.10348 D65 0.14092 -0.00046 -0.00412 -0.10679 -0.11097 0.02996 D66 0.18360 -0.00032 -0.00667 -0.15446 -0.16113 0.02247 D67 2.23985 -0.00029 -0.00677 -0.15241 -0.15887 2.08098 D68 -1.93431 -0.00048 -0.00556 -0.12893 -0.13446 -2.06877 D69 -1.89372 -0.00027 -0.00674 -0.15682 -0.16389 -2.05761 D70 0.16253 -0.00025 -0.00684 -0.15476 -0.16163 0.00090 D71 2.27156 -0.00043 -0.00563 -0.13129 -0.13722 2.13433 D72 -1.14917 0.00051 0.00225 0.06650 0.06930 -1.07987 D73 3.03310 0.00041 0.00245 0.07241 0.07518 3.10828 D74 0.84984 0.00059 0.00302 0.07756 0.08053 0.93037 D75 2.99646 0.00062 0.00286 0.08615 0.08947 3.08594 D76 0.89555 0.00052 0.00307 0.09207 0.09535 0.99090 D77 -1.28771 0.00070 0.00364 0.09722 0.10070 -1.18701 D78 0.97440 0.00021 0.00335 0.08697 0.09055 1.06495 D79 -1.12651 0.00011 0.00355 0.09288 0.09643 -1.03008 D80 2.97341 0.00029 0.00412 0.09803 0.10178 3.07519 D81 1.01135 0.00066 -0.00129 0.00319 0.00147 1.01282 D82 -2.09946 0.00017 0.00086 -0.01325 -0.01301 -2.11247 D83 -1.00950 -0.00007 -0.00094 0.00404 0.00378 -1.00572 D84 2.16287 -0.00057 0.00121 -0.01239 -0.01069 2.15218 D85 3.11086 0.00013 0.00029 0.01771 0.01832 3.12918 D86 0.00005 -0.00036 0.00244 0.00127 0.00384 0.00389 Item Value Threshold Converged? Maximum Force 0.002489 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.572261 0.001800 NO RMS Displacement 0.093785 0.001200 NO Predicted change in Energy=-1.790801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733878 0.187361 0.018204 2 6 0 0.454552 -0.224926 -1.417821 3 6 0 1.109795 -1.615782 -1.563902 4 6 0 1.687152 -1.936297 -0.199983 5 1 0 -0.631660 -0.272587 -1.556558 6 1 0 0.389566 -2.399786 -1.817738 7 8 0 1.368771 -0.884000 0.695293 8 8 0 0.345626 1.170382 0.621472 9 8 0 2.438396 -2.835326 0.124795 10 6 0 0.925389 0.132436 -3.828305 11 1 0 0.430772 0.644655 -4.647497 12 6 0 1.060377 0.780591 -2.461730 13 1 0 0.549003 1.741843 -2.381079 14 6 0 2.581912 0.927956 -2.145993 15 1 0 3.022345 1.641481 -2.848297 16 1 0 2.707167 1.349363 -1.142056 17 6 0 3.258845 -0.475438 -2.253155 18 1 0 4.060970 -0.463538 -2.998285 19 1 0 3.726271 -0.763531 -1.300386 20 6 0 2.208859 -1.551896 -2.680699 21 1 0 2.681793 -2.530046 -2.790533 22 6 0 1.527836 -1.064025 -3.944613 23 1 0 1.529032 -1.661220 -4.850927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519925 0.000000 3 C 2.428106 1.544397 0.000000 4 C 2.338004 2.435410 1.515370 0.000000 5 H 2.134508 1.096074 2.199294 3.159924 0.000000 6 H 3.191013 2.212278 1.094452 2.125014 2.374046 7 O 1.417516 2.394875 2.388836 1.417821 3.073497 8 O 1.216964 2.473351 3.622502 3.482231 2.789456 9 O 3.471798 3.623463 2.470661 1.215772 4.338182 10 C 3.851665 2.481900 2.866669 4.245546 2.783752 11 H 4.697847 3.344779 3.883195 5.293410 3.394702 12 C 2.570720 1.570935 2.559520 3.590241 2.188952 13 H 2.864813 2.192023 3.500844 4.425073 2.476232 14 C 2.940657 2.526862 2.996091 3.576520 3.480773 15 H 3.945678 3.481852 3.989646 4.647236 4.322499 16 H 2.567163 2.762011 3.394354 3.567001 3.735010 17 C 3.460323 2.936766 2.528610 2.969822 3.957578 18 H 4.537887 3.944750 3.477723 3.954052 4.912821 19 H 3.405480 3.317835 2.764366 2.596974 4.392974 20 C 3.533364 2.536395 1.568202 2.563960 3.311929 21 H 4.366655 3.486906 2.193554 2.837745 4.194972 22 C 4.230870 2.870663 2.479310 3.848181 3.315510 23 H 5.268583 3.873457 3.313964 4.661754 4.177291 6 7 8 9 10 6 H 0.000000 7 O 3.093829 0.000000 8 O 4.324092 2.296249 0.000000 9 O 2.856717 2.297224 4.546654 0.000000 10 C 3.277443 4.657539 4.605862 5.169506 0.000000 11 H 4.156665 5.635782 5.295817 6.238236 1.085399 12 C 3.313535 3.582286 3.188878 4.654450 1.518503 13 H 4.182806 4.126879 3.063207 5.549746 2.196889 14 C 3.998500 3.581592 3.566315 4.397654 2.491404 15 H 4.932080 4.655040 4.407499 5.405744 2.763124 16 H 4.459141 3.186701 2.952785 4.380498 3.445516 17 C 3.482164 3.525996 4.411241 3.449181 2.880213 18 H 4.315317 4.589907 5.438392 4.244026 3.297876 19 H 3.752144 3.091125 4.343076 2.825260 3.877895 20 C 2.184822 3.542479 4.667629 3.093651 2.408582 21 H 2.493512 4.072405 5.549109 2.941356 3.354212 22 C 2.757448 4.646122 5.219131 4.530641 1.344615 23 H 3.323267 5.602707 6.274199 5.192618 2.151126 11 12 13 14 15 11 H 0.000000 12 C 2.278696 0.000000 13 H 2.520804 1.091793 0.000000 14 C 3.311372 1.560922 2.202361 0.000000 15 H 3.308630 2.177127 2.519084 1.093769 0.000000 16 H 4.238715 2.185626 2.519304 1.095975 1.759525 17 C 3.871108 2.540547 3.503704 1.561806 2.211667 18 H 4.138396 3.292310 4.192679 2.202333 2.352093 19 H 4.903719 3.292420 4.188058 2.210371 2.945441 20 C 3.443069 2.609110 3.700487 2.564126 3.299621 21 H 4.312092 3.701003 4.792231 3.518975 4.185803 22 C 2.148763 2.412482 3.357924 2.883419 3.279516 23 H 2.562151 3.448238 4.317574 3.889610 4.141056 16 17 18 19 20 16 H 0.000000 17 C 2.206533 0.000000 18 H 2.926598 1.094881 0.000000 19 H 2.351162 1.099661 1.756384 0.000000 20 C 3.321601 1.563338 2.171566 2.197572 0.000000 21 H 4.215202 2.200722 2.493140 2.536148 1.092020 22 C 3.881957 2.490755 2.769997 3.451862 1.516341 23 H 4.920096 3.338676 3.358189 4.270838 2.276842 21 22 23 21 H 0.000000 22 C 2.193795 0.000000 23 H 2.515739 1.085379 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 -1.429436 1.157339 -0.142053 2 6 0 -0.120903 0.781515 -0.817826 3 6 0 -0.123412 -0.762499 -0.852140 4 6 0 -1.443581 -1.178753 -0.235509 5 1 0 -0.120286 1.208849 -1.827164 6 1 0 -0.084873 -1.164558 -1.869336 7 8 0 -2.189937 -0.016954 0.086037 8 8 0 -1.908914 2.261498 0.036651 9 8 0 -1.817516 -2.283692 0.107105 10 6 0 2.354121 0.668294 -0.672008 11 1 0 3.180850 1.268890 -1.037925 12 6 0 1.134454 1.312022 -0.036495 13 1 0 1.149210 2.403251 -0.068327 14 6 0 1.027519 0.796456 1.432937 15 1 0 1.881874 1.171778 2.003499 16 1 0 0.125805 1.208981 1.899731 17 6 0 0.987409 -0.764776 1.419410 18 1 0 1.813910 -1.179331 2.005759 19 1 0 0.062460 -1.141243 1.879842 20 6 0 1.110587 -1.296963 -0.045387 21 1 0 1.117205 -2.388866 -0.060004 22 6 0 2.347354 -0.676288 -0.665434 23 1 0 3.140110 -1.292633 -1.077387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2513291 0.9093375 0.6687825 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.9810330616 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.560580845 A.U. after 16 cycles Convg = 0.6054D-08 -V/T = 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022754591 -0.009326674 0.004224934 2 6 0.002076064 0.003782574 -0.001498858 3 6 -0.001053216 -0.003612180 -0.002662288 4 6 0.009678339 0.008760498 -0.005258425 5 1 0.000787591 0.001550608 0.001721638 6 1 -0.001206758 0.000769891 -0.001225084 7 8 0.005166952 0.001491599 0.004399542 8 8 0.006417014 0.005491074 -0.000801219 9 8 -0.003292696 -0.007115234 0.003145111 10 6 0.002701764 0.002000325 -0.001780051 11 1 -0.001434320 -0.000619949 0.000604859 12 6 -0.000282606 -0.003585675 0.000270325 13 1 -0.000355246 0.000104505 -0.000685030 14 6 -0.000888634 -0.002426773 -0.000289706 15 1 0.000821322 -0.000673715 -0.000346805 16 1 0.000781612 0.000747093 0.000022306 17 6 0.004946558 0.000871600 -0.000610015 18 1 -0.000071168 0.000629862 0.000149839 19 1 -0.001106161 0.000253985 -0.002076437 20 6 0.001089741 0.001058721 0.002470289 21 1 -0.000086004 0.000002319 -0.000395951 22 6 -0.003048431 -0.000891404 0.000868707 23 1 0.001112872 0.000736950 -0.000247683 ------------------------------------------------------------------- Cartesian Forces: Max 0.022754591 RMS 0.004094699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004969224 RMS 0.001470040 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 6 5 DE= 1.79D-03 DEPred=-1.79D-03 R=-1.00D+00 Trust test=-1.00D+00 RLast= 1.04D+00 DXMaxT set to 1.17D+00 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.66579. Iteration 1 RMS(Cart)= 0.06225822 RMS(Int)= 0.00328897 Iteration 2 RMS(Cart)= 0.00331615 RMS(Int)= 0.00032283 Iteration 3 RMS(Cart)= 0.00001371 RMS(Int)= 0.00032250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87224 0.00147 0.00213 0.00000 0.00184 2.87408 R2 2.67872 0.00304 0.00368 0.00000 0.00337 2.68209 R3 2.29973 0.00199 0.00113 0.00000 0.00113 2.30086 R4 2.91849 0.00250 0.00166 0.00000 0.00188 2.92037 R5 2.07128 -0.00106 -0.00031 0.00000 -0.00031 2.07097 R6 2.96864 0.00151 -0.00593 0.00000 -0.00594 2.96270 R7 2.86363 0.00248 -0.00381 0.00000 -0.00344 2.86019 R8 2.06821 0.00053 -0.00197 0.00000 -0.00197 2.06624 R9 2.96347 0.00107 0.01415 0.00000 0.01421 2.97768 R10 2.67929 0.00336 0.01231 0.00000 0.01239 2.69168 R11 2.29748 0.00407 0.00142 0.00000 0.00142 2.29889 R12 2.05111 -0.00010 -0.00075 0.00000 -0.00075 2.05036 R13 2.86956 -0.00064 -0.00044 0.00000 -0.00050 2.86905 R14 2.54095 -0.00139 -0.00197 0.00000 -0.00203 2.53893 R15 2.06319 0.00021 -0.00032 0.00000 -0.00032 2.06287 R16 2.94971 0.00186 0.00428 0.00000 0.00428 2.95400 R17 2.06692 0.00011 0.00118 0.00000 0.00118 2.06810 R18 2.07109 0.00040 -0.00155 0.00000 -0.00155 2.06954 R19 2.95138 -0.00086 -0.00404 0.00000 -0.00405 2.94734 R20 2.06903 -0.00015 -0.00144 0.00000 -0.00144 2.06759 R21 2.07806 -0.00234 -0.00200 0.00000 -0.00200 2.07606 R22 2.95428 0.00101 -0.00596 0.00000 -0.00597 2.94831 R23 2.06362 0.00000 0.00021 0.00000 0.00021 2.06383 R24 2.86547 0.00015 0.00106 0.00000 0.00107 2.86654 R25 2.05107 -0.00020 -0.00060 0.00000 -0.00060 2.05047 A1 1.90561 0.00081 0.00114 0.00000 0.00245 1.90806 A2 2.25085 0.00063 0.00396 0.00000 0.00618 2.25702 A3 2.11369 -0.00037 0.00215 0.00000 0.00436 2.11805 A4 1.82935 0.00058 0.00149 0.00000 0.00131 1.83066 A5 1.88968 -0.00279 -0.01004 0.00000 -0.00995 1.87973 A6 1.96420 0.00326 0.00340 0.00000 0.00334 1.96755 A7 1.94907 0.00183 0.00187 0.00000 0.00185 1.95093 A8 1.92833 -0.00288 0.00207 0.00000 0.00236 1.93069 A9 1.90276 0.00009 0.00099 0.00000 0.00089 1.90365 A10 1.84107 -0.00071 -0.00066 0.00000 -0.00047 1.84060 A11 1.96911 -0.00097 0.00501 0.00000 0.00497 1.97408 A12 1.90500 0.00134 -0.00838 0.00000 -0.00824 1.89676 A13 1.88385 0.00110 0.00825 0.00000 0.00826 1.89210 A14 1.96337 -0.00034 0.00688 0.00000 0.00665 1.97002 A15 1.90204 -0.00046 -0.01031 0.00000 -0.01034 1.89170 A16 1.90265 0.00103 0.00193 0.00000 0.00330 1.90596 A17 2.25528 0.00007 0.00685 0.00000 0.00758 2.26286 A18 2.11637 -0.00053 -0.00310 0.00000 -0.00235 2.11402 A19 1.93897 -0.00145 -0.00296 0.00000 -0.00329 1.93568 A20 2.11566 0.00000 -0.00157 0.00000 -0.00162 2.11405 A21 2.16375 0.00024 0.00444 0.00000 0.00439 2.16814 A22 2.00185 -0.00019 -0.00287 0.00000 -0.00278 1.99907 A23 1.86559 0.00088 0.00392 0.00000 0.00390 1.86948 A24 1.91116 -0.00120 0.00025 0.00000 0.00022 1.91137 A25 1.87751 0.00185 0.01134 0.00000 0.01145 1.88896 A26 1.98302 -0.00049 -0.00478 0.00000 -0.00478 1.97824 A27 1.88493 -0.00146 -0.01314 0.00000 -0.01307 1.87185 A28 1.93745 0.00056 0.00313 0.00000 0.00307 1.94053 A29 1.90098 0.00012 -0.00848 0.00000 -0.00860 1.89239 A30 1.91027 -0.00022 0.01312 0.00000 0.01297 1.92324 A31 1.90052 0.00146 -0.00153 0.00000 -0.00104 1.89948 A32 1.86640 0.00012 0.00034 0.00000 0.00040 1.86680 A33 1.94722 -0.00132 -0.00682 0.00000 -0.00695 1.94027 A34 1.93780 -0.00019 0.00337 0.00000 0.00329 1.94109 A35 1.93314 0.00047 0.00580 0.00000 0.00565 1.93879 A36 1.93928 0.00041 -0.00520 0.00000 -0.00526 1.93401 A37 1.92451 -0.00180 -0.00316 0.00000 -0.00270 1.92181 A38 1.85573 -0.00024 -0.00150 0.00000 -0.00146 1.85427 A39 1.88958 0.00084 0.01280 0.00000 0.01266 1.90224 A40 1.91989 0.00041 -0.00847 0.00000 -0.00858 1.91131 A41 1.87968 0.00223 0.00096 0.00000 0.00108 1.88076 A42 1.91629 0.00019 0.00142 0.00000 0.00137 1.91766 A43 1.86705 -0.00152 -0.01324 0.00000 -0.01320 1.85385 A44 1.93200 -0.00065 0.00266 0.00000 0.00257 1.93457 A45 1.88395 -0.00013 0.01481 0.00000 0.01485 1.89880 A46 1.98107 -0.00002 -0.00678 0.00000 -0.00676 1.97431 A47 1.99920 0.00049 0.00023 0.00000 0.00039 1.99959 A48 2.16798 -0.00029 0.00266 0.00000 0.00259 2.17057 A49 2.11588 -0.00019 -0.00310 0.00000 -0.00317 2.11271 D1 -0.08830 0.00263 0.00664 0.00000 0.00658 -0.08173 D2 1.99414 0.00370 0.00470 0.00000 0.00456 1.99871 D3 -2.18467 0.00397 0.00129 0.00000 0.00104 -2.18363 D4 -3.05564 -0.00444 -0.15663 0.00000 -0.15657 3.07098 D5 -0.97320 -0.00337 -0.15856 0.00000 -0.15858 -1.13177 D6 1.13117 -0.00310 -0.16198 0.00000 -0.16210 0.96907 D7 0.11938 -0.00225 -0.06300 0.00000 -0.06310 0.05628 D8 3.10288 0.00427 0.08504 0.00000 0.08493 -3.09537 D9 0.02856 -0.00217 0.04684 0.00000 0.04677 0.07533 D10 2.08106 -0.00180 0.05915 0.00000 0.05916 2.14022 D11 -2.08492 -0.00208 0.04352 0.00000 0.04355 -2.04137 D12 -2.01356 -0.00012 0.05695 0.00000 0.05689 -1.95667 D13 0.03894 0.00026 0.06926 0.00000 0.06929 0.10822 D14 2.15615 -0.00002 0.05364 0.00000 0.05367 2.20982 D15 2.14865 0.00052 0.05295 0.00000 0.05284 2.20149 D16 -2.08203 0.00089 0.06526 0.00000 0.06523 -2.01680 D17 0.03518 0.00062 0.04963 0.00000 0.04962 0.08479 D18 2.97152 0.00138 -0.02369 0.00000 -0.02369 2.94782 D19 -1.15645 0.00062 -0.02691 0.00000 -0.02695 -1.18340 D20 0.95080 0.00172 -0.01601 0.00000 -0.01613 0.93467 D21 0.93331 0.00049 -0.02908 0.00000 -0.02899 0.90432 D22 3.08853 -0.00027 -0.03230 0.00000 -0.03225 3.05628 D23 -1.08740 0.00083 -0.02141 0.00000 -0.02143 -1.10884 D24 -1.21484 0.00002 -0.03346 0.00000 -0.03347 -1.24830 D25 0.94039 -0.00074 -0.03669 0.00000 -0.03672 0.90366 D26 3.04764 0.00036 -0.02579 0.00000 -0.02591 3.02173 D27 0.03990 0.00102 -0.08568 0.00000 -0.08567 -0.04577 D28 -2.95772 -0.00356 -0.20094 0.00000 -0.20087 3.12460 D29 -2.06924 0.00198 -0.09554 0.00000 -0.09556 -2.16480 D30 1.21633 -0.00261 -0.21079 0.00000 -0.21075 1.00557 D31 2.11491 0.00202 -0.09252 0.00000 -0.09234 2.02257 D32 -0.88271 -0.00256 -0.20778 0.00000 -0.20754 -1.09025 D33 1.03334 -0.00037 -0.02732 0.00000 -0.02715 1.00618 D34 3.13828 0.00031 -0.02266 0.00000 -0.02257 3.11571 D35 -0.98805 -0.00056 -0.03827 0.00000 -0.03824 -1.02629 D36 -1.00387 -0.00015 -0.02520 0.00000 -0.02525 -1.02912 D37 1.10107 0.00053 -0.02055 0.00000 -0.02067 1.08041 D38 -3.02525 -0.00034 -0.03615 0.00000 -0.03634 -3.06159 D39 -3.09237 -0.00100 -0.03288 0.00000 -0.03280 -3.12517 D40 -0.98743 -0.00032 -0.02823 0.00000 -0.02822 -1.01564 D41 1.16943 -0.00119 -0.04384 0.00000 -0.04389 1.12555 D42 -0.09988 0.00077 0.09437 0.00000 0.09443 -0.00545 D43 2.91131 0.00497 0.19858 0.00000 0.19895 3.11026 D44 2.19351 -0.00198 -0.01285 0.00000 -0.01290 2.18061 D45 0.08341 -0.00079 -0.01291 0.00000 -0.01291 0.07049 D46 -2.07392 -0.00010 -0.00424 0.00000 -0.00412 -2.07804 D47 -1.01229 -0.00131 -0.01272 0.00000 -0.01275 -1.02504 D48 -3.12240 -0.00012 -0.01278 0.00000 -0.01276 -3.13516 D49 1.00346 0.00057 -0.00411 0.00000 -0.00397 0.99950 D50 3.09289 -0.00037 0.01933 0.00000 0.01937 3.11226 D51 -0.06556 0.00042 0.00925 0.00000 0.00926 -0.05630 D52 0.01752 -0.00105 0.01946 0.00000 0.01947 0.03699 D53 -3.14093 -0.00026 0.00938 0.00000 0.00936 -3.13157 D54 -3.12073 0.00010 -0.06399 0.00000 -0.06389 3.09857 D55 -1.08582 0.00019 -0.06113 0.00000 -0.06108 -1.14691 D56 1.03541 0.00074 -0.04968 0.00000 -0.04957 0.98584 D57 1.15453 -0.00113 -0.06756 0.00000 -0.06757 1.08696 D58 -3.09374 -0.00104 -0.06470 0.00000 -0.06476 3.12468 D59 -0.97251 -0.00050 -0.05325 0.00000 -0.05325 -1.02576 D60 -1.03012 0.00013 -0.05457 0.00000 -0.05455 -1.08466 D61 1.00480 0.00022 -0.05172 0.00000 -0.05174 0.95305 D62 3.12603 0.00076 -0.04026 0.00000 -0.04023 3.08580 D63 2.12120 0.00003 0.09163 0.00000 0.09166 2.21285 D64 -2.10348 0.00029 0.09013 0.00000 0.09009 -2.01339 D65 0.02996 -0.00015 0.07388 0.00000 0.07390 0.10386 D66 0.02247 -0.00026 0.10728 0.00000 0.10728 0.12974 D67 2.08098 0.00000 0.10578 0.00000 0.10571 2.18669 D68 -2.06877 -0.00043 0.08952 0.00000 0.08952 -1.97925 D69 -2.05761 0.00059 0.10912 0.00000 0.10919 -1.94843 D70 0.00090 0.00085 0.10761 0.00000 0.10762 0.10852 D71 2.13433 0.00041 0.09136 0.00000 0.09143 2.22576 D72 -1.07987 0.00116 -0.04614 0.00000 -0.04626 -1.12613 D73 3.10828 -0.00007 -0.05005 0.00000 -0.05012 3.05816 D74 0.93037 0.00046 -0.05362 0.00000 -0.05361 0.87676 D75 3.08594 0.00116 -0.05957 0.00000 -0.05966 3.02627 D76 0.99090 -0.00007 -0.06348 0.00000 -0.06353 0.92737 D77 -1.18701 0.00046 -0.06705 0.00000 -0.06702 -1.25403 D78 1.06495 0.00075 -0.06029 0.00000 -0.06033 1.00462 D79 -1.03008 -0.00048 -0.06420 0.00000 -0.06420 -1.09428 D80 3.07519 0.00005 -0.06776 0.00000 -0.06769 3.00750 D81 1.01282 0.00090 -0.00098 0.00000 -0.00089 1.01194 D82 -2.11247 0.00013 0.00866 0.00000 0.00879 -2.10367 D83 -1.00572 -0.00087 -0.00252 0.00000 -0.00267 -1.00838 D84 2.15218 -0.00163 0.00712 0.00000 0.00702 2.15919 D85 3.12918 0.00007 -0.01220 0.00000 -0.01227 3.11692 D86 0.00389 -0.00070 -0.00256 0.00000 -0.00258 0.00130 Item Value Threshold Converged? Maximum Force 0.004969 0.000450 NO RMS Force 0.001470 0.000300 NO Maximum Displacement 0.374500 0.001800 NO RMS Displacement 0.062553 0.001200 NO Predicted change in Energy=-6.135477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771263 0.168923 0.025693 2 6 0 0.462463 -0.235982 -1.407425 3 6 0 1.113242 -1.627504 -1.575901 4 6 0 1.658522 -1.985873 -0.210226 5 1 0 -0.627370 -0.281245 -1.513415 6 1 0 0.401130 -2.400611 -1.877142 7 8 0 1.427625 -0.902678 0.685443 8 8 0 0.524109 1.212063 0.602956 9 8 0 2.240219 -2.990192 0.154323 10 6 0 0.907520 0.120226 -3.823814 11 1 0 0.386540 0.616475 -4.635939 12 6 0 1.037974 0.773755 -2.459655 13 1 0 0.505769 1.723722 -2.382436 14 6 0 2.564538 0.956941 -2.177512 15 1 0 2.978779 1.626900 -2.937287 16 1 0 2.714066 1.442743 -1.207462 17 6 0 3.255881 -0.440436 -2.221480 18 1 0 4.105555 -0.437693 -2.910791 19 1 0 3.660894 -0.706723 -1.235589 20 6 0 2.235894 -1.529504 -2.677238 21 1 0 2.727398 -2.497820 -2.793574 22 6 0 1.547444 -1.055109 -3.942936 23 1 0 1.567191 -1.652707 -4.848387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520899 0.000000 3 C 2.430886 1.545391 0.000000 4 C 2.342228 2.434330 1.513548 0.000000 5 H 2.127834 1.095909 2.201374 3.135181 0.000000 6 H 3.218740 2.215855 1.093409 2.128767 2.383657 7 O 1.419299 2.399191 2.395388 1.424376 3.073135 8 O 1.217563 2.478360 3.627346 3.489263 2.834590 9 O 3.486314 3.631136 2.473999 1.216521 4.282851 10 C 3.852226 2.482719 2.854819 4.249432 2.802679 11 H 4.698844 3.340023 3.863596 5.289337 3.403538 12 C 2.571753 1.567791 2.559830 3.613939 2.186725 13 H 2.878710 2.189283 3.500034 4.450666 2.461522 14 C 2.948037 2.536695 3.024492 3.653934 3.487464 15 H 3.972162 3.484631 3.990581 4.715089 4.321196 16 H 2.630166 2.815638 3.482068 3.723447 3.772391 17 C 3.405060 2.916792 2.533141 2.997512 3.950486 18 H 4.484242 3.946254 3.485902 3.959531 4.937379 19 H 3.272241 3.237451 2.730234 2.587874 4.318267 20 C 3.512212 2.535879 1.575720 2.574447 3.333304 21 H 4.345832 3.488159 2.201290 2.842231 4.219773 22 C 4.225012 2.876972 2.473666 3.848608 3.351307 23 H 5.263886 3.881720 3.303917 4.651008 4.221261 6 7 8 9 10 6 H 0.000000 7 O 3.140754 0.000000 8 O 4.383768 2.301147 0.000000 9 O 2.802981 2.302197 4.561278 0.000000 10 C 3.224993 4.652982 4.575522 5.222677 0.000000 11 H 4.088274 5.631056 5.274436 6.276207 1.085002 12 C 3.289603 3.585233 3.136201 4.737675 1.518238 13 H 4.156488 4.142424 3.028976 5.627117 2.193211 14 C 4.005460 3.598230 3.458243 4.595921 2.481152 15 H 4.897859 4.682842 4.327911 5.605449 2.710371 16 H 4.535362 3.277044 2.850743 4.661534 3.443539 17 C 3.480009 3.465024 4.262719 3.630051 2.897692 18 H 4.317897 4.507817 5.281559 4.403368 3.372286 19 H 3.729196 2.952330 4.111133 3.027276 3.868310 20 C 2.182966 3.514801 4.605005 3.186120 2.408490 21 H 2.502163 4.041961 5.491278 3.028179 3.350748 22 C 2.718808 4.632438 5.181932 4.583886 1.343542 23 H 3.278316 5.586170 6.245964 5.221967 2.151326 11 12 13 14 15 11 H 0.000000 12 C 2.277129 0.000000 13 H 2.513660 1.091624 0.000000 14 C 3.302039 1.563189 2.206463 0.000000 15 H 3.259767 2.173180 2.536338 1.094394 0.000000 16 H 4.225464 2.196546 2.517159 1.095152 1.759625 17 C 3.896125 2.539704 3.503228 1.559663 2.205230 18 H 4.233022 3.328841 4.231942 2.203958 2.352205 19 H 4.902512 3.251132 4.144531 2.203858 2.967634 20 C 3.444103 2.605255 3.696447 2.557369 3.253058 21 H 4.309612 3.697141 4.788119 3.513037 4.134871 22 C 2.149917 2.409237 3.352931 2.863485 3.202065 23 H 2.566759 3.445841 4.313675 3.865040 4.049778 16 17 18 19 20 16 H 0.000000 17 C 2.206390 0.000000 18 H 2.893720 1.094122 0.000000 19 H 2.348932 1.098601 1.753967 0.000000 20 C 3.350095 1.560179 2.177665 2.187680 0.000000 21 H 4.247819 2.199867 2.481366 2.550835 1.092129 22 C 3.883695 2.501997 2.826739 3.452212 1.516907 23 H 4.914617 3.349913 3.416698 4.281446 2.275133 21 22 23 21 H 0.000000 22 C 2.189689 0.000000 23 H 2.506502 1.085059 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 -1.351419 1.221022 -0.202162 2 6 0 -0.080811 0.720299 -0.871464 3 6 0 -0.170258 -0.820398 -0.790945 4 6 0 -1.525264 -1.114676 -0.184161 5 1 0 -0.088714 1.074425 -1.908551 6 1 0 -0.117588 -1.305009 -1.769680 7 8 0 -2.171802 0.113394 0.136278 8 8 0 -1.699605 2.363309 0.035339 9 8 0 -2.051056 -2.184346 0.059299 10 6 0 2.384273 0.453283 -0.745140 11 1 0 3.235575 0.960202 -1.187350 12 6 0 1.220012 1.235562 -0.164120 13 1 0 1.309627 2.314154 -0.306425 14 6 0 1.128346 0.871681 1.353361 15 1 0 2.054202 1.190507 1.842072 16 1 0 0.310419 1.425559 1.826196 17 6 0 0.920550 -0.668007 1.490222 18 1 0 1.668190 -1.108376 2.156714 19 1 0 -0.058294 -0.891650 1.936062 20 6 0 1.023654 -1.349758 0.090671 21 1 0 0.964102 -2.436396 0.182429 22 6 0 2.294564 -0.878268 -0.590131 23 1 0 3.040305 -1.586706 -0.935586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2483339 0.9063130 0.6667827 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.2118941538 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.562945199 A.U. after 16 cycles Convg = 0.3684D-08 -V/T = 2.0056 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 -0.003792786 -0.001145852 0.000233967 2 6 -0.002149026 0.001062448 0.001872526 3 6 0.001968188 -0.000725059 -0.004165122 4 6 0.000685454 0.001666312 0.001184395 5 1 0.000255670 0.000411268 -0.000140360 6 1 -0.000826714 0.000147384 0.000262928 7 8 0.001559282 -0.000196506 0.001054958 8 8 0.000359672 0.000684015 0.000111316 9 8 -0.000031741 -0.001523369 0.000175382 10 6 0.001977234 0.002111207 -0.001255315 11 1 -0.001091117 -0.000554739 0.000176238 12 6 0.000882064 -0.001295258 0.000358163 13 1 0.000196816 0.000411017 -0.000402554 14 6 -0.000985994 -0.000973453 -0.000644433 15 1 0.000460897 -0.000365212 0.000111473 16 1 -0.000117320 0.000255515 0.000321256 17 6 0.003392260 0.000836301 0.000335648 18 1 -0.000208646 0.000619799 -0.000592163 19 1 0.000009729 0.000181112 -0.001172918 20 6 -0.001208298 -0.000174948 0.001981412 21 1 -0.000312931 -0.000308996 0.000268325 22 6 -0.001823267 -0.001786912 0.000402027 23 1 0.000800575 0.000663925 -0.000477147 ------------------------------------------------------------------- Cartesian Forces: Max 0.004165122 RMS 0.001230381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001817060 RMS 0.000541379 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00522 0.00647 0.00819 0.00843 Eigenvalues --- 0.01365 0.01999 0.02124 0.02191 0.02991 Eigenvalues --- 0.03353 0.03987 0.04461 0.04755 0.04859 Eigenvalues --- 0.04949 0.05006 0.05138 0.05240 0.05488 Eigenvalues --- 0.05635 0.06487 0.07595 0.07692 0.08086 Eigenvalues --- 0.08353 0.08644 0.09027 0.09717 0.10770 Eigenvalues --- 0.12434 0.15728 0.15950 0.16050 0.19069 Eigenvalues --- 0.21099 0.23690 0.24218 0.24824 0.24997 Eigenvalues --- 0.25757 0.26120 0.26394 0.28528 0.28637 Eigenvalues --- 0.29610 0.30283 0.31838 0.34843 0.36317 Eigenvalues --- 0.37213 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37250 0.37290 0.37445 0.38314 Eigenvalues --- 0.47448 0.77119 0.80259 RFO step: Lambda=-9.20733256D-04 EMin= 2.50490339D-03 Quartic linear search produced a step of 0.01160. Iteration 1 RMS(Cart)= 0.04053401 RMS(Int)= 0.00074452 Iteration 2 RMS(Cart)= 0.00096764 RMS(Int)= 0.00020413 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00020413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87408 0.00031 -0.00002 0.00083 0.00063 2.87471 R2 2.68209 0.00125 -0.00003 0.00372 0.00388 2.68597 R3 2.30086 0.00057 -0.00001 0.00410 0.00409 2.30495 R4 2.92037 0.00151 -0.00001 0.00066 0.00008 2.92044 R5 2.07097 -0.00026 0.00000 -0.00272 -0.00272 2.06825 R6 2.96270 0.00155 0.00003 0.00080 0.00076 2.96345 R7 2.86019 0.00182 0.00003 0.00825 0.00830 2.86849 R8 2.06624 0.00036 0.00001 -0.00029 -0.00028 2.06596 R9 2.97768 -0.00044 -0.00008 -0.00865 -0.00883 2.96885 R10 2.69168 0.00041 -0.00007 0.00010 0.00034 2.69202 R11 2.29889 0.00129 -0.00001 0.00504 0.00503 2.30392 R12 2.05036 0.00014 0.00000 -0.00081 -0.00081 2.04955 R13 2.86905 0.00002 0.00000 0.00187 0.00204 2.87110 R14 2.53893 -0.00003 0.00001 0.00221 0.00262 2.54155 R15 2.06287 0.00023 0.00000 -0.00138 -0.00138 2.06149 R16 2.95400 0.00023 -0.00002 -0.00203 -0.00208 2.95192 R17 2.06810 -0.00013 -0.00001 -0.00276 -0.00277 2.06534 R18 2.06954 0.00038 0.00001 -0.00096 -0.00095 2.06859 R19 2.94734 -0.00015 0.00002 -0.00179 -0.00189 2.94544 R20 2.06759 0.00021 0.00001 -0.00114 -0.00113 2.06646 R21 2.07606 -0.00109 0.00001 -0.00398 -0.00397 2.07208 R22 2.94831 0.00178 0.00003 0.00154 0.00152 2.94983 R23 2.06383 0.00010 0.00000 -0.00192 -0.00192 2.06191 R24 2.86654 0.00039 -0.00001 0.00204 0.00219 2.86873 R25 2.05047 0.00005 0.00000 -0.00108 -0.00108 2.04939 A1 1.90806 0.00040 0.00001 0.00499 0.00410 1.91216 A2 2.25702 -0.00019 0.00000 -0.00511 -0.00501 2.25201 A3 2.11805 -0.00020 0.00001 0.00051 0.00060 2.11865 A4 1.83066 0.00020 -0.00001 0.00296 0.00261 1.83327 A5 1.87973 -0.00070 0.00006 -0.00036 -0.00028 1.87945 A6 1.96755 0.00114 -0.00002 0.00731 0.00776 1.97531 A7 1.95093 0.00066 -0.00001 0.00330 0.00337 1.95430 A8 1.93069 -0.00139 -0.00001 -0.01225 -0.01253 1.91816 A9 1.90365 0.00013 -0.00001 -0.00036 -0.00036 1.90328 A10 1.84060 -0.00068 0.00001 -0.00298 -0.00322 1.83738 A11 1.97408 -0.00029 -0.00003 -0.01157 -0.01148 1.96260 A12 1.89676 0.00074 0.00005 0.01216 0.01182 1.90858 A13 1.89210 0.00009 -0.00005 0.00201 0.00187 1.89397 A14 1.97002 0.00033 -0.00004 -0.00278 -0.00230 1.96772 A15 1.89170 -0.00019 0.00006 0.00257 0.00273 1.89443 A16 1.90596 0.00053 0.00000 0.00501 0.00460 1.91056 A17 2.26286 -0.00075 -0.00003 -0.00969 -0.00959 2.25327 A18 2.11402 0.00024 0.00003 0.00421 0.00434 2.11836 A19 1.93568 -0.00042 0.00001 -0.00436 -0.00464 1.93104 A20 2.11405 0.00017 0.00001 0.00443 0.00412 2.11816 A21 2.16814 -0.00001 -0.00003 -0.00025 -0.00060 2.16754 A22 1.99907 -0.00013 0.00002 -0.00126 -0.00171 1.99736 A23 1.86948 0.00022 -0.00002 0.00205 0.00181 1.87129 A24 1.91137 -0.00024 0.00000 0.00030 0.00041 1.91178 A25 1.88896 0.00094 -0.00006 0.00573 0.00563 1.89459 A26 1.97824 -0.00021 0.00003 -0.00483 -0.00466 1.97358 A27 1.87185 -0.00063 0.00008 0.00108 0.00108 1.87294 A28 1.94053 0.00000 -0.00002 -0.00362 -0.00363 1.93690 A29 1.89239 -0.00009 0.00005 0.00141 0.00166 1.89405 A30 1.92324 -0.00029 -0.00008 -0.00240 -0.00231 1.92093 A31 1.89948 0.00097 0.00001 0.00764 0.00707 1.90655 A32 1.86680 0.00017 0.00000 0.00012 0.00002 1.86682 A33 1.94027 -0.00063 0.00004 -0.00566 -0.00545 1.93482 A34 1.94109 -0.00017 -0.00002 -0.00128 -0.00114 1.93995 A35 1.93879 0.00021 -0.00004 -0.00486 -0.00470 1.93409 A36 1.93401 0.00018 0.00003 0.00449 0.00467 1.93868 A37 1.92181 -0.00110 0.00002 -0.00648 -0.00709 1.91472 A38 1.85427 -0.00010 0.00001 0.00492 0.00483 1.85910 A39 1.90224 0.00061 -0.00008 0.00135 0.00141 1.90365 A40 1.91131 0.00026 0.00005 0.00104 0.00130 1.91261 A41 1.88076 0.00128 0.00000 0.00973 0.00971 1.89047 A42 1.91766 -0.00023 -0.00001 -0.00228 -0.00220 1.91546 A43 1.85385 -0.00053 0.00008 0.00296 0.00292 1.85677 A44 1.93457 -0.00017 -0.00002 -0.00214 -0.00213 1.93244 A45 1.89880 -0.00032 -0.00009 -0.00648 -0.00673 1.89207 A46 1.97431 0.00003 0.00004 -0.00102 -0.00084 1.97347 A47 1.99959 0.00014 0.00000 -0.00264 -0.00305 1.99654 A48 2.17057 -0.00032 -0.00002 -0.00174 -0.00200 2.16856 A49 2.11271 0.00019 0.00002 0.00545 0.00522 2.11793 D1 -0.08173 0.00034 -0.00004 0.06309 0.06320 -0.01853 D2 1.99871 0.00087 -0.00003 0.06825 0.06831 2.06702 D3 -2.18363 0.00126 -0.00001 0.07205 0.07248 -2.11115 D4 3.07098 -0.00066 0.00091 0.02201 0.02295 3.09392 D5 -1.13177 -0.00013 0.00092 0.02716 0.02806 -1.10371 D6 0.96907 0.00026 0.00094 0.03097 0.03223 1.00130 D7 0.05628 -0.00040 0.00037 -0.05270 -0.05224 0.00404 D8 -3.09537 0.00050 -0.00050 -0.01553 -0.01566 -3.11104 D9 0.07533 -0.00021 -0.00027 -0.05021 -0.05042 0.02491 D10 2.14022 -0.00069 -0.00034 -0.05594 -0.05632 2.08390 D11 -2.04137 -0.00061 -0.00025 -0.05169 -0.05214 -2.09351 D12 -1.95667 0.00018 -0.00033 -0.05312 -0.05329 -2.00996 D13 0.10822 -0.00031 -0.00040 -0.05885 -0.05920 0.04903 D14 2.20982 -0.00022 -0.00031 -0.05460 -0.05501 2.15481 D15 2.20149 0.00053 -0.00031 -0.04633 -0.04638 2.15511 D16 -2.01680 0.00004 -0.00038 -0.05206 -0.05228 -2.06909 D17 0.08479 0.00013 -0.00029 -0.04781 -0.04810 0.03669 D18 2.94782 0.00040 0.00014 0.03578 0.03551 2.98333 D19 -1.18340 0.00013 0.00016 0.03135 0.03120 -1.15219 D20 0.93467 0.00056 0.00009 0.03064 0.03049 0.96517 D21 0.90432 0.00033 0.00017 0.03552 0.03565 0.93997 D22 3.05628 0.00006 0.00019 0.03109 0.03135 3.08763 D23 -1.10884 0.00050 0.00012 0.03038 0.03064 -1.07820 D24 -1.24830 0.00033 0.00019 0.03972 0.03988 -1.20843 D25 0.90366 0.00006 0.00021 0.03529 0.03557 0.93923 D26 3.02173 0.00050 0.00015 0.03458 0.03486 3.05659 D27 -0.04577 -0.00002 0.00050 0.02152 0.02204 -0.02374 D28 3.12460 -0.00062 0.00117 0.04033 0.04152 -3.11707 D29 -2.16480 0.00065 0.00056 0.03575 0.03635 -2.12845 D30 1.00557 0.00006 0.00123 0.05456 0.05583 1.06140 D31 2.02257 0.00063 0.00054 0.03290 0.03310 2.05567 D32 -1.09025 0.00003 0.00121 0.05171 0.05258 -1.03767 D33 1.00618 -0.00035 0.00016 0.02728 0.02734 1.03352 D34 3.11571 0.00009 0.00013 0.02930 0.02941 -3.13807 D35 -1.02629 -0.00033 0.00022 0.02857 0.02891 -0.99738 D36 -1.02912 -0.00018 0.00015 0.02479 0.02509 -1.00403 D37 1.08041 0.00027 0.00012 0.02681 0.02716 1.10757 D38 -3.06159 -0.00016 0.00021 0.02608 0.02666 -3.03492 D39 -3.12517 -0.00037 0.00019 0.02226 0.02234 -3.10283 D40 -1.01564 0.00008 0.00016 0.02428 0.02441 -0.99123 D41 1.12555 -0.00035 0.00025 0.02355 0.02391 1.14946 D42 -0.00545 0.00029 -0.00055 0.01895 0.01825 0.01280 D43 3.11026 0.00081 -0.00115 0.00175 0.00028 3.11053 D44 2.18061 -0.00088 0.00007 -0.03559 -0.03549 2.14512 D45 0.07049 -0.00059 0.00008 -0.03439 -0.03437 0.03612 D46 -2.07804 0.00000 0.00003 -0.02742 -0.02752 -2.10556 D47 -1.02504 -0.00030 0.00007 0.01264 0.01279 -1.01225 D48 -3.13516 -0.00002 0.00007 0.01384 0.01391 -3.12125 D49 0.99950 0.00057 0.00003 0.02082 0.02076 1.02025 D50 3.11226 0.00002 -0.00011 0.01237 0.01223 3.12449 D51 -0.05630 0.00063 -0.00005 0.05796 0.05779 0.00149 D52 0.03699 -0.00058 -0.00011 -0.03776 -0.03781 -0.00082 D53 -3.13157 0.00003 -0.00005 0.00783 0.00775 -3.12382 D54 3.09857 -0.00012 0.00037 0.03799 0.03819 3.13676 D55 -1.14691 -0.00012 0.00036 0.03761 0.03788 -1.10902 D56 0.98584 0.00012 0.00029 0.03946 0.03959 1.02543 D57 1.08696 -0.00052 0.00039 0.03220 0.03269 1.11966 D58 3.12468 -0.00052 0.00038 0.03182 0.03238 -3.12612 D59 -1.02576 -0.00028 0.00031 0.03367 0.03409 -0.99167 D60 -1.08466 0.00018 0.00032 0.03983 0.04009 -1.04458 D61 0.95305 0.00018 0.00030 0.03945 0.03978 0.99283 D62 3.08580 0.00042 0.00023 0.04130 0.04149 3.12728 D63 2.21285 -0.00018 -0.00053 -0.06501 -0.06556 2.14730 D64 -2.01339 -0.00006 -0.00053 -0.05911 -0.05956 -2.07295 D65 0.10386 -0.00035 -0.00043 -0.05917 -0.05960 0.04426 D66 0.12974 -0.00031 -0.00062 -0.06816 -0.06876 0.06098 D67 2.18669 -0.00018 -0.00062 -0.06226 -0.06276 2.12393 D68 -1.97925 -0.00047 -0.00052 -0.06233 -0.06280 -2.04205 D69 -1.94843 0.00000 -0.00063 -0.06374 -0.06446 -2.01289 D70 0.10852 0.00012 -0.00063 -0.05784 -0.05846 0.05005 D71 2.22576 -0.00017 -0.00053 -0.05791 -0.05850 2.16726 D72 -1.12613 0.00068 0.00027 0.04266 0.04310 -1.08303 D73 3.05816 0.00026 0.00029 0.04061 0.04095 3.09911 D74 0.87676 0.00057 0.00031 0.04791 0.04813 0.92489 D75 3.02627 0.00073 0.00035 0.05194 0.05248 3.07875 D76 0.92737 0.00031 0.00037 0.04989 0.05033 0.97770 D77 -1.25403 0.00061 0.00039 0.05719 0.05751 -1.19651 D78 1.00462 0.00037 0.00035 0.04473 0.04517 1.04979 D79 -1.09428 -0.00005 0.00037 0.04268 0.04302 -1.05126 D80 3.00750 0.00025 0.00040 0.04998 0.05021 3.05771 D81 1.01194 0.00072 0.00001 0.01713 0.01712 1.02905 D82 -2.10367 0.00014 -0.00005 -0.02667 -0.02687 -2.13054 D83 -1.00838 -0.00034 0.00001 0.00743 0.00760 -1.00078 D84 2.15919 -0.00092 -0.00004 -0.03638 -0.03638 2.12281 D85 3.11692 0.00009 0.00007 0.01568 0.01585 3.13276 D86 0.00130 -0.00049 0.00001 -0.02812 -0.02813 -0.02683 Item Value Threshold Converged? Maximum Force 0.001817 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.234061 0.001800 NO RMS Displacement 0.040578 0.001200 NO Predicted change in Energy=-5.308447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701250 0.168215 0.031764 2 6 0 0.446807 -0.234859 -1.412860 3 6 0 1.117750 -1.618463 -1.567243 4 6 0 1.684531 -1.943158 -0.197035 5 1 0 -0.636803 -0.286758 -1.557628 6 1 0 0.404389 -2.400027 -1.842000 7 8 0 1.421834 -0.862808 0.693579 8 8 0 0.400249 1.201780 0.605241 9 8 0 2.320816 -2.919862 0.160180 10 6 0 0.925300 0.134500 -3.823803 11 1 0 0.396453 0.631918 -4.629531 12 6 0 1.054219 0.771772 -2.450633 13 1 0 0.538835 1.730177 -2.373912 14 6 0 2.579475 0.931720 -2.153765 15 1 0 3.003275 1.629529 -2.880368 16 1 0 2.724816 1.374621 -1.163325 17 6 0 3.270996 -0.461557 -2.253775 18 1 0 4.081563 -0.441299 -2.987505 19 1 0 3.723861 -0.746647 -1.296723 20 6 0 2.224774 -1.539112 -2.679172 21 1 0 2.700477 -2.514089 -2.796035 22 6 0 1.530290 -1.060891 -3.941521 23 1 0 1.551488 -1.647032 -4.853721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521233 0.000000 3 C 2.433622 1.545432 0.000000 4 C 2.340318 2.434848 1.517939 0.000000 5 H 2.126865 1.094469 2.202723 3.159663 0.000000 6 H 3.192959 2.207694 1.093260 2.133871 2.372942 7 O 1.421354 2.404596 2.403080 1.424555 3.104473 8 O 1.219728 2.477667 3.631566 3.490511 2.822982 9 O 3.489370 3.632576 2.474873 1.219184 4.316435 10 C 3.862219 2.485564 2.863910 4.248123 2.784452 11 H 4.694209 3.331788 3.868086 5.285564 3.368706 12 C 2.578985 1.568192 2.549046 3.584250 2.185749 13 H 2.872870 2.189396 3.492742 4.420951 2.473150 14 C 2.981142 2.541283 2.997346 3.590912 3.490632 15 H 3.989395 3.487843 3.978562 4.658697 4.321107 16 H 2.641680 2.800361 3.421164 3.608818 3.770430 17 C 3.496269 2.955431 2.538941 2.990350 3.973169 18 H 4.573184 3.966557 3.490995 3.973420 4.932688 19 H 3.426080 3.318810 2.761351 2.607646 4.392603 20 C 3.547571 2.542791 1.571045 2.572182 3.318866 21 H 4.380424 3.491002 2.194789 2.848317 4.199059 22 C 4.240873 2.872349 2.473514 3.850112 3.313385 23 H 5.280719 3.879958 3.315099 4.667988 4.183682 6 7 8 9 10 6 H 0.000000 7 O 3.134867 0.000000 8 O 4.354540 2.305204 0.000000 9 O 2.819866 2.307413 4.568872 0.000000 10 C 3.259251 4.652731 4.585979 5.210443 0.000000 11 H 4.118627 5.623265 5.265700 6.265752 1.084574 12 C 3.294393 3.562732 3.154512 4.695612 1.519320 13 H 4.166484 4.112512 3.028822 5.587480 2.190371 14 C 3.991082 3.559190 3.526198 4.500659 2.482113 15 H 4.906092 4.635278 4.371291 5.514312 2.728216 16 H 4.482516 3.186212 2.925972 4.511924 3.443008 17 C 3.484919 3.502470 4.379709 3.573973 2.884885 18 H 4.320926 4.560943 5.399963 4.376234 3.315560 19 H 3.748318 3.045344 4.296537 2.968832 3.872273 20 C 2.180787 3.532357 4.650672 3.158736 2.408275 21 H 2.489018 4.066825 5.537817 3.007989 3.350013 22 C 2.732933 4.640598 5.202857 4.572161 1.344928 23 H 3.309577 5.603958 6.264292 5.229833 2.150976 11 12 13 14 15 11 H 0.000000 12 C 2.280310 0.000000 13 H 2.512820 1.090892 0.000000 14 C 3.314345 1.562088 2.202319 0.000000 15 H 3.293982 2.172381 2.517954 1.092930 0.000000 16 H 4.241163 2.193510 2.523976 1.094649 1.758054 17 C 3.886245 2.544397 3.504687 1.558661 2.199303 18 H 4.174695 3.305236 4.200324 2.199221 2.337202 19 H 4.907107 3.280868 4.176049 2.204781 2.945062 20 C 3.443839 2.600503 3.691046 2.550858 3.269071 21 H 4.309013 3.691389 4.781702 3.507243 4.155523 22 C 2.150476 2.409989 3.351186 2.875302 3.245627 23 H 2.564758 3.445682 4.310506 3.872529 4.091168 16 17 18 19 20 16 H 0.000000 17 C 2.204301 0.000000 18 H 2.909632 1.093521 0.000000 19 H 2.348544 1.096500 1.754974 0.000000 20 C 3.322299 1.560983 2.178974 2.187791 0.000000 21 H 4.217629 2.198278 2.498103 2.533595 1.091115 22 C 3.882910 2.497548 2.793392 3.450430 1.518067 23 H 4.911833 3.334932 3.367170 4.264051 2.278952 21 22 23 21 H 0.000000 22 C 2.189351 0.000000 23 H 2.511181 1.084490 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 -1.419137 1.186524 -0.201424 2 6 0 -0.110893 0.756652 -0.847845 3 6 0 -0.139156 -0.788294 -0.821312 4 6 0 -1.473440 -1.153158 -0.196252 5 1 0 -0.100420 1.148559 -1.869686 6 1 0 -0.094314 -1.223917 -1.823030 7 8 0 -2.174149 0.036306 0.155231 8 8 0 -1.823021 2.311722 0.040528 9 8 0 -1.930449 -2.255873 0.051888 10 6 0 2.365030 0.595970 -0.699483 11 1 0 3.184034 1.168370 -1.121256 12 6 0 1.155532 1.280589 -0.085687 13 1 0 1.198950 2.368410 -0.155021 14 6 0 1.065837 0.818326 1.403738 15 1 0 1.951082 1.179504 1.933253 16 1 0 0.196237 1.275033 1.886927 17 6 0 0.985002 -0.737406 1.454628 18 1 0 1.796055 -1.149009 2.061722 19 1 0 0.048714 -1.068649 1.919338 20 6 0 1.085299 -1.317247 0.008810 21 1 0 1.073595 -2.408118 0.028691 22 6 0 2.328150 -0.747577 -0.650982 23 1 0 3.113681 -1.393699 -1.027262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2445931 0.9053061 0.6660450 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.5941749188 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.563387164 A.U. after 14 cycles Convg = 0.3796D-08 -V/T = 2.0056 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 0.000194142 0.004502295 -0.000467169 2 6 -0.001610834 -0.000429750 0.001599470 3 6 0.000537328 -0.000775980 -0.000037255 4 6 0.004006803 -0.001256070 -0.000447005 5 1 -0.000354572 0.000410823 -0.000607071 6 1 -0.000395282 -0.000661525 0.000299642 7 8 -0.000960533 -0.001324366 -0.000253366 8 8 0.000188490 -0.003116280 -0.000684858 9 8 -0.002588832 0.001782727 0.000302084 10 6 -0.000639797 -0.002026740 0.000855239 11 1 -0.000236463 0.000378554 -0.000113978 12 6 0.000799423 0.000643949 -0.000505239 13 1 -0.000208602 0.000929090 -0.000063376 14 6 -0.000517963 -0.001064913 0.000178110 15 1 0.000432222 0.000605199 -0.000365189 16 1 0.000063552 0.000712638 0.000770285 17 6 0.000814000 0.000429801 0.000200371 18 1 0.000045290 -0.000208800 -0.000686983 19 1 0.000322142 -0.000022411 -0.000111855 20 6 -0.000322111 -0.000239417 0.000124557 21 1 -0.000002269 -0.000929981 0.000084781 22 6 0.000288977 0.001963486 0.000222399 23 1 0.000144890 -0.000302328 -0.000293593 ------------------------------------------------------------------- Cartesian Forces: Max 0.004502295 RMS 0.001119826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003012172 RMS 0.000502468 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -4.42D-04 DEPred=-5.31D-04 R= 8.33D-01 SS= 1.41D+00 RLast= 3.93D-01 DXNew= 1.9704D+00 1.1778D+00 Trust test= 8.33D-01 RLast= 3.93D-01 DXMaxT set to 1.18D+00 ITU= 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00212 0.00555 0.00643 0.00837 0.00906 Eigenvalues --- 0.01382 0.01865 0.02111 0.02525 0.02986 Eigenvalues --- 0.03371 0.03958 0.04504 0.04724 0.04816 Eigenvalues --- 0.04924 0.05048 0.05149 0.05274 0.05496 Eigenvalues --- 0.05647 0.06471 0.07649 0.07812 0.08003 Eigenvalues --- 0.08348 0.08825 0.09146 0.09571 0.10713 Eigenvalues --- 0.12396 0.15915 0.15963 0.16115 0.19098 Eigenvalues --- 0.21995 0.23303 0.24208 0.24950 0.24976 Eigenvalues --- 0.25735 0.26163 0.26415 0.28515 0.28641 Eigenvalues --- 0.29839 0.30394 0.31460 0.34867 0.36614 Eigenvalues --- 0.37148 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37256 0.37302 0.37395 0.37769 Eigenvalues --- 0.47459 0.80012 0.80599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.04593392D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.99588 0.00412 Iteration 1 RMS(Cart)= 0.03940203 RMS(Int)= 0.00116553 Iteration 2 RMS(Cart)= 0.00121036 RMS(Int)= 0.00060741 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00060741 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87471 -0.00084 0.00000 -0.00207 -0.00271 2.87201 R2 2.68597 0.00044 -0.00002 0.00408 0.00397 2.68994 R3 2.30495 -0.00301 -0.00002 0.00088 0.00086 2.30581 R4 2.92044 0.00158 0.00000 0.00338 0.00299 2.92344 R5 2.06825 0.00041 0.00001 -0.00177 -0.00176 2.06649 R6 2.96345 0.00051 0.00000 -0.00242 -0.00253 2.96092 R7 2.86849 -0.00014 -0.00003 0.00475 0.00520 2.87369 R8 2.06596 0.00065 0.00000 0.00080 0.00080 2.06677 R9 2.96885 0.00015 0.00004 -0.00821 -0.00813 2.96072 R10 2.69202 -0.00051 0.00000 -0.00020 0.00037 2.69239 R11 2.30392 -0.00269 -0.00002 0.00219 0.00217 2.30609 R12 2.04955 0.00037 0.00000 -0.00040 -0.00040 2.04915 R13 2.87110 -0.00021 -0.00001 -0.00177 -0.00177 2.86933 R14 2.54155 -0.00067 -0.00001 -0.00027 -0.00011 2.54144 R15 2.06149 0.00091 0.00001 0.00026 0.00027 2.06176 R16 2.95192 0.00050 0.00001 -0.00019 -0.00017 2.95175 R17 2.06534 0.00080 0.00001 -0.00046 -0.00045 2.06488 R18 2.06859 0.00099 0.00000 0.00047 0.00047 2.06906 R19 2.94544 0.00080 0.00001 -0.00111 -0.00117 2.94427 R20 2.06646 0.00049 0.00000 -0.00074 -0.00074 2.06572 R21 2.07208 0.00004 0.00002 -0.00171 -0.00170 2.07039 R22 2.94983 0.00092 -0.00001 -0.00161 -0.00168 2.94815 R23 2.06191 0.00082 0.00001 -0.00033 -0.00032 2.06159 R24 2.86873 0.00014 -0.00001 0.00103 0.00115 2.86988 R25 2.04939 0.00041 0.00000 -0.00044 -0.00043 2.04896 A1 1.91216 -0.00045 -0.00002 0.00016 -0.00083 1.91133 A2 2.25201 0.00091 0.00002 0.00169 0.00119 2.25320 A3 2.11865 -0.00044 0.00000 -0.00014 -0.00066 2.11799 A4 1.83327 0.00002 -0.00001 0.00350 0.00338 1.83665 A5 1.87945 0.00001 0.00000 0.00472 0.00473 1.88418 A6 1.97531 0.00004 -0.00003 0.00114 0.00125 1.97656 A7 1.95430 0.00024 -0.00001 0.00574 0.00573 1.96003 A8 1.91816 -0.00011 0.00005 -0.01069 -0.01086 1.90730 A9 1.90328 -0.00020 0.00000 -0.00363 -0.00353 1.89976 A10 1.83738 -0.00002 0.00001 -0.00408 -0.00362 1.83376 A11 1.96260 -0.00001 0.00005 -0.00972 -0.00965 1.95295 A12 1.90858 -0.00017 -0.00005 0.01097 0.01039 1.91897 A13 1.89397 -0.00022 -0.00001 0.00006 -0.00020 1.89377 A14 1.96772 0.00030 0.00001 -0.00251 -0.00238 1.96533 A15 1.89443 0.00012 -0.00001 0.00462 0.00479 1.89922 A16 1.91056 -0.00048 -0.00002 0.00371 0.00105 1.91161 A17 2.25327 0.00117 0.00004 -0.00011 -0.00481 2.24846 A18 2.11836 -0.00065 -0.00002 0.00337 -0.00143 2.11693 A19 1.93104 0.00092 0.00002 -0.00176 -0.00047 1.93057 A20 2.11816 -0.00045 -0.00002 -0.00010 -0.00011 2.11805 A21 2.16754 0.00010 0.00000 0.00079 0.00079 2.16833 A22 1.99736 0.00034 0.00001 -0.00032 -0.00060 1.99676 A23 1.87129 -0.00063 -0.00001 -0.00579 -0.00593 1.86536 A24 1.91178 0.00005 0.00000 0.00120 0.00130 1.91308 A25 1.89459 0.00055 -0.00002 0.00329 0.00319 1.89778 A26 1.97358 0.00016 0.00002 -0.00314 -0.00304 1.97054 A27 1.87294 -0.00003 0.00000 0.00526 0.00525 1.87818 A28 1.93690 -0.00009 0.00001 -0.00070 -0.00066 1.93624 A29 1.89405 -0.00011 -0.00001 0.00160 0.00172 1.89576 A30 1.92093 0.00006 0.00001 -0.00222 -0.00206 1.91887 A31 1.90655 0.00003 -0.00003 0.00823 0.00774 1.91429 A32 1.86682 -0.00013 0.00000 -0.00398 -0.00405 1.86277 A33 1.93482 -0.00009 0.00002 -0.00597 -0.00580 1.92901 A34 1.93995 0.00022 0.00000 0.00202 0.00212 1.94207 A35 1.93409 0.00017 0.00002 -0.00111 -0.00102 1.93307 A36 1.93868 0.00007 -0.00002 0.00624 0.00640 1.94508 A37 1.91472 -0.00012 0.00003 -0.00708 -0.00760 1.90713 A38 1.85910 0.00000 -0.00002 0.00593 0.00582 1.86492 A39 1.90365 -0.00018 -0.00001 -0.00470 -0.00455 1.89910 A40 1.91261 0.00006 -0.00001 0.00095 0.00110 1.91371 A41 1.89047 0.00064 -0.00004 0.00505 0.00497 1.89544 A42 1.91546 -0.00020 0.00001 -0.00157 -0.00153 1.91394 A43 1.85677 -0.00036 -0.00001 0.00369 0.00365 1.86042 A44 1.93244 0.00004 0.00001 0.00038 0.00045 1.93289 A45 1.89207 -0.00039 0.00003 -0.00773 -0.00779 1.88428 A46 1.97347 0.00029 0.00000 0.00050 0.00054 1.97401 A47 1.99654 0.00031 0.00001 -0.00029 -0.00043 1.99611 A48 2.16856 0.00000 0.00001 -0.00143 -0.00145 2.16712 A49 2.11793 -0.00031 -0.00002 0.00135 0.00130 2.11923 D1 -0.01853 -0.00043 -0.00026 0.01723 0.01701 -0.00152 D2 2.06702 -0.00013 -0.00028 0.02800 0.02779 2.09481 D3 -2.11115 -0.00034 -0.00030 0.02740 0.02740 -2.08375 D4 3.09392 0.00038 -0.00009 0.08572 0.08558 -3.10368 D5 -1.10371 0.00068 -0.00012 0.09648 0.09636 -1.00735 D6 1.00130 0.00047 -0.00013 0.09588 0.09597 1.09727 D7 0.00404 0.00063 0.00022 0.02137 0.02163 0.02567 D8 -3.11104 -0.00013 0.00006 -0.04099 -0.04071 3.13143 D9 0.02491 0.00010 0.00021 -0.04611 -0.04589 -0.02098 D10 2.08390 -0.00018 0.00023 -0.05368 -0.05334 2.03056 D11 -2.09351 -0.00015 0.00021 -0.04664 -0.04650 -2.14001 D12 -2.00996 -0.00005 0.00022 -0.05667 -0.05646 -2.06642 D13 0.04903 -0.00033 0.00024 -0.06424 -0.06391 -0.01488 D14 2.15481 -0.00031 0.00023 -0.05719 -0.05707 2.09773 D15 2.15511 0.00011 0.00019 -0.04849 -0.04828 2.10683 D16 -2.06909 -0.00017 0.00022 -0.05606 -0.05574 -2.12483 D17 0.03669 -0.00015 0.00020 -0.04901 -0.04890 -0.01221 D18 2.98333 0.00019 -0.00015 0.03640 0.03602 3.01935 D19 -1.15219 0.00002 -0.00013 0.02968 0.02941 -1.12279 D20 0.96517 0.00027 -0.00013 0.03160 0.03138 0.99655 D21 0.93997 0.00020 -0.00015 0.03842 0.03821 0.97818 D22 3.08763 0.00003 -0.00013 0.03170 0.03160 3.11923 D23 -1.07820 0.00029 -0.00013 0.03362 0.03358 -1.04462 D24 -1.20843 0.00009 -0.00016 0.04059 0.04035 -1.16807 D25 0.93923 -0.00007 -0.00015 0.03387 0.03374 0.97297 D26 3.05659 0.00018 -0.00014 0.03579 0.03572 3.09231 D27 -0.02374 0.00028 -0.00009 0.06092 0.06084 0.03710 D28 -3.11707 -0.00076 -0.00017 -0.10749 -0.10733 3.05878 D29 -2.12845 0.00041 -0.00015 0.07455 0.07422 -2.05423 D30 1.06140 -0.00063 -0.00023 -0.09387 -0.09396 0.96744 D31 2.05567 0.00022 -0.00014 0.07029 0.06986 2.12553 D32 -1.03767 -0.00081 -0.00022 -0.09812 -0.09831 -1.13598 D33 1.03352 -0.00014 -0.00011 0.03013 0.03006 1.06358 D34 -3.13807 0.00018 -0.00012 0.03277 0.03277 -3.10531 D35 -0.99738 0.00019 -0.00012 0.03473 0.03478 -0.96259 D36 -1.00403 -0.00019 -0.00010 0.02962 0.02928 -0.97474 D37 1.10757 0.00013 -0.00011 0.03226 0.03199 1.13956 D38 -3.03492 0.00014 -0.00011 0.03422 0.03401 -3.00092 D39 -3.10283 -0.00018 -0.00009 0.02799 0.02780 -3.07503 D40 -0.99123 0.00014 -0.00010 0.03063 0.03050 -0.96073 D41 1.14946 0.00015 -0.00010 0.03258 0.03252 1.18198 D42 0.01280 -0.00056 -0.00008 -0.05249 -0.05268 -0.03988 D43 3.11053 0.00044 0.00000 0.10046 0.10046 -3.07219 D44 2.14512 -0.00023 0.00015 -0.02789 -0.02763 2.11748 D45 0.03612 0.00004 0.00014 -0.02352 -0.02339 0.01273 D46 -2.10556 0.00008 0.00011 -0.02434 -0.02430 -2.12987 D47 -1.01225 -0.00058 -0.00005 -0.00297 -0.00291 -1.01516 D48 -3.12125 -0.00031 -0.00006 0.00140 0.00133 -3.11991 D49 1.02025 -0.00028 -0.00009 0.00059 0.00042 1.02068 D50 3.12449 0.00003 -0.00005 0.00954 0.00951 3.13400 D51 0.00149 -0.00013 -0.00024 0.03175 0.03150 0.03299 D52 -0.00082 0.00040 0.00016 -0.01618 -0.01602 -0.01684 D53 -3.12382 0.00024 -0.00003 0.00603 0.00597 -3.11785 D54 3.13676 -0.00025 -0.00016 0.03300 0.03270 -3.11373 D55 -1.10902 -0.00043 -0.00016 0.02791 0.02767 -1.08135 D56 1.02543 -0.00009 -0.00016 0.03436 0.03406 1.05949 D57 1.11966 0.00023 -0.00013 0.03536 0.03528 1.15494 D58 -3.12612 0.00005 -0.00013 0.03027 0.03025 -3.09587 D59 -0.99167 0.00038 -0.00014 0.03672 0.03664 -0.95503 D60 -1.04458 0.00010 -0.00017 0.03617 0.03596 -1.00862 D61 0.99283 -0.00008 -0.00016 0.03107 0.03093 1.02375 D62 3.12728 0.00026 -0.00017 0.03753 0.03731 -3.11859 D63 2.14730 -0.00040 0.00027 -0.06419 -0.06400 2.08329 D64 -2.07295 -0.00025 0.00025 -0.05353 -0.05327 -2.12621 D65 0.04426 -0.00021 0.00025 -0.05300 -0.05282 -0.00855 D66 0.06098 -0.00024 0.00028 -0.06771 -0.06744 -0.00645 D67 2.12393 -0.00009 0.00026 -0.05705 -0.05670 2.06722 D68 -2.04205 -0.00004 0.00026 -0.05652 -0.05625 -2.09830 D69 -2.01289 -0.00017 0.00027 -0.06015 -0.05997 -2.07286 D70 0.05005 -0.00002 0.00024 -0.04949 -0.04924 0.00081 D71 2.16726 0.00003 0.00024 -0.04896 -0.04879 2.11847 D72 -1.08303 0.00022 -0.00018 0.03754 0.03741 -1.04562 D73 3.09911 0.00004 -0.00017 0.03604 0.03586 3.13496 D74 0.92489 -0.00008 -0.00020 0.04049 0.04021 0.96510 D75 3.07875 0.00020 -0.00022 0.04631 0.04618 3.12493 D76 0.97770 0.00002 -0.00021 0.04482 0.04463 1.02233 D77 -1.19651 -0.00010 -0.00024 0.04926 0.04898 -1.14754 D78 1.04979 0.00027 -0.00019 0.04133 0.04116 1.09095 D79 -1.05126 0.00009 -0.00018 0.03984 0.03961 -1.01165 D80 3.05771 -0.00003 -0.00021 0.04428 0.04396 3.10167 D81 1.02905 0.00008 -0.00007 0.00084 0.00070 1.02975 D82 -2.13054 0.00023 0.00011 -0.02068 -0.02065 -2.15119 D83 -1.00078 -0.00028 -0.00003 -0.00313 -0.00310 -1.00388 D84 2.12281 -0.00013 0.00015 -0.02465 -0.02445 2.09836 D85 3.13276 -0.00025 -0.00007 0.00166 0.00158 3.13434 D86 -0.02683 -0.00009 0.00012 -0.01987 -0.01977 -0.04660 Item Value Threshold Converged? Maximum Force 0.003012 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.271281 0.001800 NO RMS Displacement 0.039209 0.001200 NO Predicted change in Energy=-3.717772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656647 0.177084 0.030560 2 6 0 0.443593 -0.232283 -1.417480 3 6 0 1.139447 -1.606814 -1.557873 4 6 0 1.736611 -1.889305 -0.188168 5 1 0 -0.633630 -0.292359 -1.595822 6 1 0 0.427466 -2.401882 -1.796823 7 8 0 1.398257 -0.832905 0.705950 8 8 0 0.256693 1.169905 0.616387 9 8 0 2.311692 -2.891717 0.203824 10 6 0 0.931375 0.143789 -3.818011 11 1 0 0.390321 0.642894 -4.614252 12 6 0 1.071189 0.772456 -2.442978 13 1 0 0.568696 1.737686 -2.364312 14 6 0 2.597165 0.911196 -2.139688 15 1 0 3.027267 1.633741 -2.837479 16 1 0 2.742484 1.319225 -1.134105 17 6 0 3.290756 -0.475532 -2.292696 18 1 0 4.058716 -0.440946 -3.069855 19 1 0 3.790356 -0.777973 -1.365725 20 6 0 2.224317 -1.543952 -2.686500 21 1 0 2.686196 -2.524964 -2.806694 22 6 0 1.517789 -1.060255 -3.940784 23 1 0 1.533243 -1.639419 -4.857272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519800 0.000000 3 C 2.436906 1.547016 0.000000 4 C 2.341822 2.434918 1.520690 0.000000 5 H 2.128452 1.093538 2.207496 3.185870 0.000000 6 H 3.169057 2.202572 1.093685 2.136439 2.369898 7 O 1.423453 2.404389 2.406411 1.424749 3.117517 8 O 1.220184 2.477433 3.635496 3.492310 2.797277 9 O 3.490951 3.631943 2.475623 1.220330 4.320915 10 C 3.858508 2.478288 2.866379 4.237645 2.752743 11 H 4.675702 3.314834 3.868311 5.273969 3.321761 12 C 2.577732 1.566852 2.539488 3.551327 2.181265 13 H 2.859830 2.189274 3.487375 4.388017 2.481381 14 C 3.002417 2.543030 2.967124 3.520197 3.490326 15 H 3.995914 3.489099 3.962632 4.593091 4.318997 16 H 2.647952 2.787899 3.363185 3.493028 3.769421 17 C 3.572388 2.988563 2.539270 2.973745 3.989987 18 H 4.644202 3.980326 3.488189 3.974171 4.920667 19 H 3.561162 3.391353 2.784100 2.615256 4.456503 20 C 3.577984 2.549875 1.566746 2.568811 3.305136 21 H 4.412498 3.495077 2.189744 2.857001 4.179950 22 C 4.247840 2.864698 2.473890 3.849329 3.273701 23 H 5.287627 3.872924 3.322976 4.680207 4.140890 6 7 8 9 10 6 H 0.000000 7 O 3.109341 0.000000 8 O 4.313978 2.307041 0.000000 9 O 2.791565 2.307639 4.570558 0.000000 10 C 3.289311 4.651681 4.601303 5.224436 0.000000 11 H 4.148488 5.612350 5.258819 6.276862 1.084364 12 C 3.302775 3.549635 3.190780 4.687278 1.518383 13 H 4.180672 4.089331 3.050293 5.573575 2.187529 14 C 3.975127 3.546396 3.625008 4.476124 2.486069 15 H 4.912044 4.614532 4.452011 5.499213 2.752119 16 H 4.432285 3.134393 3.043957 4.439333 3.444578 17 C 3.486423 3.563867 4.513952 3.609589 2.876947 18 H 4.318779 4.635556 5.535214 4.446948 3.268320 19 H 3.759249 3.164963 4.495527 3.019577 3.877773 20 C 2.180881 3.563240 4.705914 3.190310 2.408420 21 H 2.477266 4.106156 5.592139 3.055811 3.350284 22 C 2.754149 4.653828 5.227980 4.600251 1.344871 23 H 3.342220 5.623000 6.283535 5.271520 2.149916 11 12 13 14 15 11 H 0.000000 12 C 2.279210 0.000000 13 H 2.508508 1.091034 0.000000 14 C 3.326502 1.561998 2.201869 0.000000 15 H 3.330492 2.173403 2.505845 1.092690 0.000000 16 H 4.254587 2.192106 2.532562 1.094898 1.755421 17 C 3.879822 2.550791 3.508998 1.558041 2.194367 18 H 4.125165 3.284910 4.174262 2.197642 2.328564 19 H 4.912436 3.310313 4.207708 2.208169 2.926556 20 C 3.444135 2.598991 3.689720 2.542788 3.281044 21 H 4.309713 3.689650 4.780135 3.501430 4.172781 22 C 2.150688 2.408673 3.348807 2.880211 3.279240 23 H 2.564037 3.443756 4.306975 3.875930 4.126166 16 17 18 19 20 16 H 0.000000 17 C 2.205468 0.000000 18 H 2.928788 1.093131 0.000000 19 H 2.355827 1.095603 1.757744 0.000000 20 C 3.297910 1.560095 2.174535 2.187156 0.000000 21 H 4.192674 2.197694 2.509222 2.519432 1.090946 22 C 3.878047 2.490283 2.756514 3.446037 1.518674 23 H 4.906915 3.319719 3.318013 4.245886 2.280120 21 22 23 21 H 0.000000 22 C 2.190138 0.000000 23 H 2.513634 1.084260 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 -1.460220 1.162440 -0.168097 2 6 0 -0.138288 0.779934 -0.813062 3 6 0 -0.121578 -0.766980 -0.819165 4 6 0 -1.422925 -1.179006 -0.148919 5 1 0 -0.122146 1.199097 -1.822946 6 1 0 -0.111588 -1.170743 -1.835542 7 8 0 -2.177396 -0.016431 0.181387 8 8 0 -1.931775 2.271866 0.020738 9 8 0 -1.884800 -2.298413 0.002097 10 6 0 2.335581 0.703037 -0.686683 11 1 0 3.118091 1.327739 -1.102939 12 6 0 1.109487 1.307697 -0.025949 13 1 0 1.115321 2.398652 -0.037731 14 6 0 1.045547 0.765601 1.437567 15 1 0 1.901136 1.157877 1.992597 16 1 0 0.146682 1.142378 1.936449 17 6 0 1.072356 -0.792130 1.421768 18 1 0 1.943769 -1.170106 1.962795 19 1 0 0.187294 -1.212968 1.911569 20 6 0 1.141721 -1.290934 -0.054809 21 1 0 1.168397 -2.380860 -0.093675 22 6 0 2.346821 -0.641541 -0.712376 23 1 0 3.153798 -1.235945 -1.126008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2447686 0.8973316 0.6614037 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.5240584380 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.562637450 A.U. after 14 cycles Convg = 0.5617D-08 -V/T = 2.0056 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 -0.005790387 0.001150062 0.002538858 2 6 0.002769557 0.000602449 -0.000086643 3 6 0.004287239 0.002257624 0.000869315 4 6 -0.012059878 -0.011206901 0.004792477 5 1 -0.000593470 0.000132837 0.000128933 6 1 0.000578087 -0.001295914 0.001326303 7 8 0.004362293 0.002086304 -0.002564285 8 8 0.003330611 -0.002548790 -0.002138110 9 8 0.003310180 0.006333473 -0.002057563 10 6 -0.001677480 -0.002798559 0.000782578 11 1 0.000342237 0.000691638 -0.000493385 12 6 0.000638425 0.001275680 -0.001221296 13 1 -0.000127040 0.001004328 0.000149159 14 6 0.000120242 0.000209164 0.000183882 15 1 0.000194941 0.000995719 -0.000450652 16 1 0.000107396 0.000482074 0.001071695 17 6 -0.001193266 0.000100053 0.000129052 18 1 0.000543102 -0.000167560 -0.000381124 19 1 0.000625749 0.000259427 0.000598633 20 6 -0.000939424 -0.000230194 -0.002172113 21 1 0.000117092 -0.001033579 -0.000185355 22 6 0.001412573 0.002458666 -0.000574255 23 1 -0.000358780 -0.000758000 -0.000246105 ------------------------------------------------------------------- Cartesian Forces: Max 0.012059878 RMS 0.002737775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004305432 RMS 0.000939489 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 DE= 7.50D-04 DEPred=-3.72D-04 R=-2.02D+00 Trust test=-2.02D+00 RLast= 4.39D-01 DXMaxT set to 5.89D-01 ITU= -1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00221 0.00635 0.00720 0.00838 0.01332 Eigenvalues --- 0.01777 0.02105 0.02304 0.02977 0.03360 Eigenvalues --- 0.03556 0.03946 0.04498 0.04814 0.04823 Eigenvalues --- 0.04904 0.05093 0.05143 0.05309 0.05538 Eigenvalues --- 0.05578 0.06445 0.07636 0.07840 0.07975 Eigenvalues --- 0.08438 0.08823 0.09210 0.09562 0.10674 Eigenvalues --- 0.12386 0.15914 0.15971 0.16325 0.19121 Eigenvalues --- 0.21346 0.22608 0.24208 0.24871 0.25024 Eigenvalues --- 0.25654 0.26145 0.26437 0.28451 0.28572 Eigenvalues --- 0.29776 0.30253 0.31339 0.34866 0.36388 Eigenvalues --- 0.37010 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37235 0.37296 0.37313 0.37718 Eigenvalues --- 0.47436 0.78400 0.80301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-4.61095665D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.24938 0.74063 0.00998 Iteration 1 RMS(Cart)= 0.01348234 RMS(Int)= 0.00044744 Iteration 2 RMS(Cart)= 0.00041549 RMS(Int)= 0.00016006 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00016006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87201 -0.00074 0.00203 -0.00392 -0.00176 2.87025 R2 2.68994 -0.00044 -0.00302 0.00103 -0.00204 2.68789 R3 2.30581 -0.00419 -0.00069 -0.00642 -0.00710 2.29871 R4 2.92344 0.00133 -0.00225 0.00893 0.00700 2.93044 R5 2.06649 0.00056 0.00135 0.00203 0.00338 2.06986 R6 2.96092 0.00118 0.00189 0.00385 0.00580 2.96673 R7 2.87369 -0.00056 -0.00398 0.00087 -0.00318 2.87051 R8 2.06677 0.00028 -0.00060 0.00328 0.00268 2.06944 R9 2.96072 0.00185 0.00619 0.00186 0.00811 2.96883 R10 2.69239 -0.00098 -0.00028 -0.00371 -0.00418 2.68821 R11 2.30609 -0.00431 -0.00168 -0.00565 -0.00733 2.29876 R12 2.04915 0.00051 0.00031 0.00191 0.00222 2.05137 R13 2.86933 0.00073 0.00131 -0.00262 -0.00136 2.86797 R14 2.54144 -0.00041 0.00006 -0.00260 -0.00269 2.53875 R15 2.06176 0.00096 -0.00019 0.00399 0.00381 2.06556 R16 2.95175 0.00016 0.00015 0.00377 0.00389 2.95564 R17 2.06488 0.00102 0.00037 0.00358 0.00395 2.06883 R18 2.06906 0.00118 -0.00034 0.00461 0.00427 2.07333 R19 2.94427 0.00069 0.00090 0.00275 0.00363 2.94790 R20 2.06572 0.00065 0.00057 0.00266 0.00323 2.06895 R21 2.07039 0.00072 0.00131 0.00135 0.00266 2.07305 R22 2.94815 0.00122 0.00124 0.00485 0.00611 2.95426 R23 2.06159 0.00100 0.00026 0.00362 0.00387 2.06546 R24 2.86988 0.00041 -0.00088 0.00006 -0.00090 2.86898 R25 2.04896 0.00061 0.00034 0.00201 0.00235 2.05130 A1 1.91133 -0.00020 0.00058 -0.00395 -0.00335 1.90797 A2 2.25320 0.00071 -0.00084 0.00728 0.00632 2.25952 A3 2.11799 -0.00045 0.00049 -0.00292 -0.00253 2.11546 A4 1.83665 -0.00039 -0.00257 0.00167 -0.00085 1.83580 A5 1.88418 0.00014 -0.00355 0.00438 0.00092 1.88510 A6 1.97656 -0.00017 -0.00102 -0.00164 -0.00289 1.97367 A7 1.96003 0.00006 -0.00434 0.00621 0.00191 1.96194 A8 1.90730 0.00085 0.00828 -0.00460 0.00391 1.91121 A9 1.89976 -0.00048 0.00265 -0.00546 -0.00293 1.89683 A10 1.83376 0.00017 0.00275 -0.00173 0.00097 1.83473 A11 1.95295 0.00096 0.00736 -0.00110 0.00632 1.95927 A12 1.91897 -0.00130 -0.00792 0.00348 -0.00421 1.91477 A13 1.89377 -0.00137 0.00013 -0.01059 -0.01034 1.88343 A14 1.96533 0.00154 0.00181 0.00546 0.00709 1.97242 A15 1.89922 0.00005 -0.00362 0.00412 0.00038 1.89960 A16 1.91161 -0.00048 -0.00084 -0.00259 -0.00312 1.90849 A17 2.24846 0.00176 0.00370 0.00726 0.01161 2.26006 A18 2.11693 -0.00074 0.00103 -0.00405 -0.00236 2.11457 A19 1.93057 0.00099 0.00040 0.00701 0.00706 1.93763 A20 2.11805 -0.00033 0.00004 -0.00338 -0.00347 2.11458 A21 2.16833 0.00000 -0.00059 0.00150 0.00078 2.16911 A22 1.99676 0.00033 0.00047 0.00199 0.00248 1.99924 A23 1.86536 -0.00065 0.00444 -0.01240 -0.00786 1.85750 A24 1.91308 0.00020 -0.00098 0.00255 0.00150 1.91458 A25 1.89778 0.00024 -0.00245 0.00231 -0.00005 1.89772 A26 1.97054 0.00025 0.00233 0.00028 0.00255 1.97309 A27 1.87818 0.00044 -0.00395 0.00783 0.00390 1.88209 A28 1.93624 -0.00048 0.00053 -0.00083 -0.00036 1.93588 A29 1.89576 -0.00006 -0.00130 0.00126 -0.00015 1.89561 A30 1.91887 0.00031 0.00157 -0.00258 -0.00111 1.91777 A31 1.91429 -0.00070 -0.00588 0.00497 -0.00058 1.91371 A32 1.86277 -0.00020 0.00304 -0.00520 -0.00211 1.86066 A33 1.92901 0.00039 0.00441 -0.00266 0.00164 1.93066 A34 1.94207 0.00027 -0.00158 0.00387 0.00222 1.94428 A35 1.93307 -0.00023 0.00081 0.00154 0.00228 1.93535 A36 1.94508 -0.00029 -0.00485 0.00326 -0.00169 1.94338 A37 1.90713 0.00068 0.00577 -0.00420 0.00196 1.90909 A38 1.86492 0.00000 -0.00442 0.00210 -0.00225 1.86267 A39 1.89910 -0.00025 0.00340 -0.00752 -0.00422 1.89488 A40 1.91371 0.00006 -0.00084 0.00476 0.00379 1.91750 A41 1.89544 -0.00003 -0.00382 0.00517 0.00145 1.89689 A42 1.91394 -0.00047 0.00117 -0.00272 -0.00163 1.91230 A43 1.86042 0.00058 -0.00277 0.00329 0.00055 1.86098 A44 1.93289 0.00035 -0.00032 0.00340 0.00301 1.93590 A45 1.88428 -0.00051 0.00591 -0.01074 -0.00477 1.87950 A46 1.97401 0.00008 -0.00040 0.00173 0.00131 1.97532 A47 1.99611 0.00008 0.00035 0.00269 0.00307 1.99918 A48 2.16712 0.00019 0.00111 0.00005 0.00107 2.16818 A49 2.11923 -0.00025 -0.00103 -0.00236 -0.00348 2.11575 D1 -0.00152 0.00060 -0.01340 0.02615 0.01257 0.01105 D2 2.09481 0.00053 -0.02154 0.03648 0.01481 2.10962 D3 -2.08375 -0.00009 -0.02129 0.03160 0.00995 -2.07381 D4 -3.10368 -0.00109 -0.06447 0.01438 -0.05020 3.12930 D5 -1.00735 -0.00116 -0.07261 0.02470 -0.04796 -1.05531 D6 1.09727 -0.00178 -0.07236 0.01983 -0.05283 1.04444 D7 0.02567 -0.00187 -0.01571 -0.02699 -0.04271 -0.01704 D8 3.13143 -0.00030 0.03072 -0.01601 0.01419 -3.13756 D9 -0.02098 0.00078 0.03495 -0.01563 0.01935 -0.00163 D10 2.03056 -0.00026 0.04060 -0.02986 0.01082 2.04138 D11 -2.14001 -0.00045 0.03543 -0.02299 0.01260 -2.12741 D12 -2.06642 0.00082 0.04291 -0.02509 0.01777 -2.04865 D13 -0.01488 -0.00022 0.04857 -0.03932 0.00924 -0.00564 D14 2.09773 -0.00042 0.04339 -0.03245 0.01102 2.10875 D15 2.10683 0.00080 0.03671 -0.01909 0.01752 2.12435 D16 -2.12483 -0.00023 0.04236 -0.03332 0.00899 -2.11583 D17 -0.01221 -0.00043 0.03719 -0.02645 0.01077 -0.00144 D18 3.01935 0.00008 -0.02739 0.02137 -0.00590 3.01345 D19 -1.12279 0.00010 -0.02238 0.01555 -0.00677 -1.12956 D20 0.99655 -0.00022 -0.02386 0.01755 -0.00632 0.99023 D21 0.97818 0.00011 -0.02904 0.02333 -0.00564 0.97254 D22 3.11923 0.00013 -0.02403 0.01751 -0.00651 3.11271 D23 -1.04462 -0.00018 -0.02551 0.01951 -0.00606 -1.05069 D24 -1.16807 -0.00019 -0.03069 0.02206 -0.00861 -1.17668 D25 0.97297 -0.00017 -0.02568 0.01624 -0.00948 0.96349 D26 3.09231 -0.00049 -0.02716 0.01824 -0.00903 3.08328 D27 0.03710 -0.00194 -0.04589 0.00033 -0.04540 -0.00830 D28 3.05878 0.00321 0.08015 0.00580 0.08619 -3.13821 D29 -2.05423 -0.00246 -0.05607 0.00786 -0.04812 -2.10235 D30 0.96744 0.00269 0.06997 0.01333 0.08348 1.05092 D31 2.12553 -0.00257 -0.05277 0.00644 -0.04600 2.07952 D32 -1.13598 0.00258 0.07327 0.01191 0.08559 -1.05039 D33 1.06358 -0.00003 -0.02284 0.01441 -0.00839 1.05519 D34 -3.10531 0.00009 -0.02489 0.02012 -0.00480 -3.11010 D35 -0.96259 0.00027 -0.02640 0.02266 -0.00383 -0.96642 D36 -0.97474 -0.00035 -0.02223 0.01094 -0.01122 -0.98596 D37 1.13956 -0.00023 -0.02428 0.01665 -0.00763 1.13193 D38 -3.00092 -0.00005 -0.02579 0.01918 -0.00666 -3.00758 D39 -3.07503 0.00035 -0.02109 0.01796 -0.00299 -3.07802 D40 -0.96073 0.00048 -0.02314 0.02367 0.00060 -0.96013 D41 1.18198 0.00066 -0.02465 0.02621 0.00157 1.18355 D42 -0.03988 0.00240 0.03936 0.01641 0.05582 0.01595 D43 -3.07219 -0.00249 -0.07541 0.01051 -0.06399 -3.13618 D44 2.11748 0.00030 0.02110 -0.00745 0.01355 2.13103 D45 0.01273 0.00033 0.01790 -0.00248 0.01542 0.02815 D46 -2.12987 0.00047 0.01852 -0.00714 0.01143 -2.11844 D47 -1.01516 -0.00036 0.00205 -0.02033 -0.01836 -1.03352 D48 -3.11991 -0.00033 -0.00114 -0.01536 -0.01648 -3.13639 D49 1.02068 -0.00019 -0.00053 -0.02002 -0.02047 1.00020 D50 3.13400 0.00011 -0.00726 0.00268 -0.00460 3.12940 D51 0.03299 -0.00030 -0.02422 -0.00780 -0.03206 0.00093 D52 -0.01684 0.00079 0.01240 0.01596 0.02842 0.01158 D53 -3.11785 0.00038 -0.00456 0.00548 0.00096 -3.11689 D54 -3.11373 -0.00005 -0.02493 0.01900 -0.00582 -3.11955 D55 -1.08135 -0.00014 -0.02115 0.01204 -0.00905 -1.09040 D56 1.05949 -0.00006 -0.02596 0.01847 -0.00739 1.05210 D57 1.15494 0.00036 -0.02681 0.02824 0.00138 1.15632 D58 -3.09587 0.00026 -0.02303 0.02128 -0.00184 -3.09772 D59 -0.95503 0.00034 -0.02784 0.02771 -0.00018 -0.95521 D60 -1.00862 0.00006 -0.02739 0.02314 -0.00422 -1.01284 D61 1.02375 -0.00003 -0.02361 0.01618 -0.00745 1.01630 D62 -3.11859 0.00005 -0.02842 0.02261 -0.00579 -3.12438 D63 2.08329 -0.00012 0.04870 -0.04208 0.00666 2.08995 D64 -2.12621 -0.00045 0.04058 -0.03631 0.00423 -2.12198 D65 -0.00855 -0.00010 0.04024 -0.03106 0.00921 0.00065 D66 -0.00645 0.00015 0.05131 -0.04512 0.00618 -0.00027 D67 2.06722 -0.00018 0.04319 -0.03936 0.00376 2.07098 D68 -2.09830 0.00017 0.04285 -0.03410 0.00873 -2.08957 D69 -2.07286 -0.00002 0.04566 -0.03938 0.00634 -2.06653 D70 0.00081 -0.00036 0.03754 -0.03362 0.00391 0.00473 D71 2.11847 -0.00001 0.03721 -0.02836 0.00889 2.12736 D72 -1.04562 -0.00049 -0.02851 0.02244 -0.00617 -1.05179 D73 3.13496 -0.00011 -0.02733 0.02042 -0.00693 3.12803 D74 0.96510 -0.00009 -0.03066 0.02334 -0.00727 0.95783 D75 3.12493 -0.00047 -0.03519 0.02773 -0.00755 3.11738 D76 1.02233 -0.00009 -0.03400 0.02570 -0.00832 1.01401 D77 -1.14754 -0.00006 -0.03734 0.02863 -0.00866 -1.15619 D78 1.09095 -0.00036 -0.03135 0.02683 -0.00456 1.08638 D79 -1.01165 0.00002 -0.03016 0.02480 -0.00533 -1.01698 D80 3.10167 0.00004 -0.03350 0.02773 -0.00567 3.09600 D81 1.02975 0.00001 -0.00070 -0.01556 -0.01613 1.01363 D82 -2.15119 0.00042 0.01577 -0.00534 0.01053 -2.14066 D83 -1.00388 -0.00001 0.00225 -0.01793 -0.01573 -1.01962 D84 2.09836 0.00041 0.01872 -0.00770 0.01092 2.10929 D85 3.13434 -0.00013 -0.00134 -0.01569 -0.01700 3.11734 D86 -0.04660 0.00028 0.01512 -0.00546 0.00966 -0.03694 Item Value Threshold Converged? Maximum Force 0.004305 0.000450 NO RMS Force 0.000939 0.000300 NO Maximum Displacement 0.099133 0.001800 NO RMS Displacement 0.013575 0.001200 NO Predicted change in Energy=-9.954567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657616 0.173063 0.028400 2 6 0 0.437527 -0.234404 -1.418148 3 6 0 1.128238 -1.615467 -1.560674 4 6 0 1.704215 -1.914114 -0.187194 5 1 0 -0.642210 -0.287321 -1.594517 6 1 0 0.417612 -2.411082 -1.808172 7 8 0 1.410701 -0.834849 0.691813 8 8 0 0.309152 1.183916 0.608433 9 8 0 2.337202 -2.880931 0.192737 10 6 0 0.923049 0.137405 -3.814304 11 1 0 0.388996 0.640278 -4.614489 12 6 0 1.065765 0.774233 -2.444125 13 1 0 0.561105 1.740713 -2.366731 14 6 0 2.593101 0.915720 -2.138359 15 1 0 3.024644 1.636509 -2.840339 16 1 0 2.735373 1.332792 -1.133588 17 6 0 3.287583 -0.473778 -2.281436 18 1 0 4.063311 -0.444799 -3.053498 19 1 0 3.781873 -0.771145 -1.348331 20 6 0 2.223997 -1.546359 -2.684368 21 1 0 2.687071 -2.529032 -2.805017 22 6 0 1.527298 -1.055786 -3.940900 23 1 0 1.543426 -1.637892 -4.856984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518872 0.000000 3 C 2.438336 1.550720 0.000000 4 C 2.344816 2.437453 1.519008 0.000000 5 H 2.129639 1.095325 2.213505 3.183194 0.000000 6 H 3.179372 2.211435 1.095102 2.128355 2.383114 7 O 1.422371 2.399904 2.400594 1.422540 3.121143 8 O 1.216425 2.476922 3.634897 3.489558 2.814715 9 O 3.489254 3.634257 2.477386 1.216452 4.335664 10 C 3.852026 2.472961 2.862431 4.239679 2.749160 11 H 4.674063 3.314214 3.867900 5.277846 3.323260 12 C 2.577085 1.569923 2.548540 3.567712 2.183096 13 H 2.864174 2.194577 3.497901 4.406228 2.481371 14 C 2.998747 2.547153 2.981016 3.550370 3.494325 15 H 3.996768 3.495157 3.976085 4.624893 4.324236 16 H 2.648067 2.795922 3.384896 3.535725 3.774293 17 C 3.559561 2.987539 2.546708 2.994574 3.993732 18 H 4.634502 3.983083 3.494802 3.992483 4.929031 19 H 3.542301 3.387864 2.792803 2.640318 4.457264 20 C 3.573383 2.552648 1.571035 2.577071 3.314829 21 H 4.410017 3.499882 2.193843 2.863062 4.192217 22 C 4.245204 2.868196 2.477492 3.854651 3.286763 23 H 5.284997 3.875356 3.322430 4.680715 4.152678 6 7 8 9 10 6 H 0.000000 7 O 3.117798 0.000000 8 O 4.333100 2.301254 0.000000 9 O 2.812334 2.300855 4.561663 0.000000 10 C 3.282502 4.635534 4.586138 5.212155 0.000000 11 H 4.145725 5.601493 5.251746 6.269278 1.085537 12 C 3.312215 3.541502 3.171501 4.682928 1.517666 13 H 4.191656 4.087790 3.037286 5.573597 2.190221 14 C 3.988658 3.531634 3.582348 4.462516 2.490712 15 H 4.923920 4.603099 4.412796 5.484468 2.759099 16 H 4.454624 3.128181 2.990543 4.435441 3.449596 17 C 3.494834 3.534582 4.468819 3.580383 2.883444 18 H 4.325301 4.606066 5.491463 4.410469 3.283144 19 H 3.770823 3.128691 4.439705 2.985492 3.883216 20 C 2.185977 3.544897 4.686531 3.173583 2.409208 21 H 2.481543 4.089890 5.576031 3.038547 3.352659 22 C 2.759848 4.639444 5.215034 4.590648 1.343446 23 H 3.340739 5.608177 6.273502 5.260695 2.150285 11 12 13 14 15 11 H 0.000000 12 C 2.277376 0.000000 13 H 2.508584 1.093048 0.000000 14 C 3.326435 1.564055 2.204943 0.000000 15 H 3.329674 2.176629 2.510814 1.094780 0.000000 16 H 4.254614 2.194787 2.532683 1.097158 1.757533 17 C 3.884078 2.553522 3.513535 1.559962 2.198823 18 H 4.136989 3.292819 4.184920 2.202274 2.335831 19 H 4.916454 3.311526 4.209503 2.209714 2.931942 20 C 3.445864 2.604681 3.697424 2.548764 3.285728 21 H 4.312756 3.697355 4.789838 3.509926 4.179346 22 C 2.150834 2.408800 3.351409 2.876097 3.271351 23 H 2.565458 3.445054 4.310601 3.874749 4.120991 16 17 18 19 20 16 H 0.000000 17 C 2.210472 0.000000 18 H 2.934162 1.094839 0.000000 19 H 2.359625 1.097012 1.758780 0.000000 20 C 3.309975 1.563329 2.175492 2.193839 0.000000 21 H 4.208289 2.204273 2.509942 2.531935 1.092996 22 C 3.878886 2.488204 2.755386 3.447542 1.518198 23 H 4.910131 3.321249 3.320520 4.251182 2.278556 21 22 23 21 H 0.000000 22 C 2.192204 0.000000 23 H 2.512494 1.085503 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 -1.450053 1.170899 -0.189619 2 6 0 -0.129733 0.777313 -0.829007 3 6 0 -0.125572 -0.773401 -0.830658 4 6 0 -1.443217 -1.173907 -0.189726 5 1 0 -0.105359 1.196049 -1.840838 6 1 0 -0.104658 -1.187062 -1.844411 7 8 0 -2.165532 -0.003514 0.173676 8 8 0 -1.898137 2.278238 0.039968 9 8 0 -1.890235 -2.283410 0.031478 10 6 0 2.337371 0.678429 -0.690611 11 1 0 3.132841 1.293189 -1.100108 12 6 0 1.119044 1.303987 -0.036650 13 1 0 1.135240 2.396696 -0.058546 14 6 0 1.040340 0.776023 1.433496 15 1 0 1.899968 1.162935 1.990165 16 1 0 0.143670 1.173514 1.925163 17 6 0 1.044158 -0.783934 1.431497 18 1 0 1.904352 -1.172888 1.985982 19 1 0 0.146936 -1.186097 1.918009 20 6 0 1.126472 -1.300679 -0.041662 21 1 0 1.144581 -2.393115 -0.071590 22 6 0 2.345319 -0.664986 -0.686046 23 1 0 3.148878 -1.272202 -1.090891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2432696 0.9015950 0.6644683 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.9361497641 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.563552746 A.U. after 14 cycles Convg = 0.6004D-08 -V/T = 2.0056 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 0.001863422 -0.001130261 -0.001428494 2 6 -0.000262132 -0.000517865 0.000350775 3 6 -0.000434670 0.000166064 0.000444601 4 6 -0.000905575 0.001684968 -0.000487833 5 1 0.000511914 -0.000207695 -0.000101006 6 1 0.000279656 0.000272941 -0.000309267 7 8 -0.000310666 -0.000235801 0.001024201 8 8 -0.000991724 0.001457401 0.000691011 9 8 0.001023902 -0.001506698 0.000085633 10 6 0.000323848 0.000980011 -0.001076834 11 1 0.000253013 -0.000139725 0.000083658 12 6 0.000173230 0.000174569 0.000353679 13 1 0.000316104 -0.000414962 0.000122108 14 6 0.000023479 0.000559600 0.000025320 15 1 -0.000338194 -0.000083390 0.000149722 16 1 -0.000058010 -0.000449142 -0.000305722 17 6 -0.000483466 -0.000444080 0.000487236 18 1 -0.000284893 0.000190104 0.000308042 19 1 -0.000143981 0.000250559 -0.000269755 20 6 0.000354479 0.000048064 0.000170634 21 1 -0.000152136 0.000454628 -0.000062381 22 6 -0.000649035 -0.001137503 -0.000506317 23 1 -0.000108564 0.000028213 0.000250990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001863422 RMS 0.000628511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001825428 RMS 0.000311185 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 8 9 10 DE= -9.15D-04 DEPred=-9.95D-04 R= 9.19D-01 SS= 1.41D+00 RLast= 2.34D-01 DXNew= 9.9037D-01 7.0309D-01 Trust test= 9.19D-01 RLast= 2.34D-01 DXMaxT set to 7.03D-01 ITU= 1 -1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00634 0.00757 0.00839 0.01372 Eigenvalues --- 0.01873 0.02103 0.02527 0.02979 0.03350 Eigenvalues --- 0.03603 0.04026 0.04511 0.04805 0.04876 Eigenvalues --- 0.04993 0.05120 0.05155 0.05288 0.05542 Eigenvalues --- 0.05579 0.06438 0.07697 0.07853 0.08006 Eigenvalues --- 0.08413 0.08776 0.09219 0.09598 0.10712 Eigenvalues --- 0.12367 0.15905 0.15991 0.16282 0.19103 Eigenvalues --- 0.22152 0.23875 0.24227 0.24997 0.25032 Eigenvalues --- 0.25892 0.26406 0.26948 0.28446 0.28644 Eigenvalues --- 0.29636 0.30323 0.31399 0.34885 0.36832 Eigenvalues --- 0.36907 0.37220 0.37230 0.37230 0.37231 Eigenvalues --- 0.37231 0.37242 0.37301 0.37443 0.37762 Eigenvalues --- 0.47453 0.80147 0.81882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.97444737D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65399 0.08516 0.26278 -0.00194 Iteration 1 RMS(Cart)= 0.00376254 RMS(Int)= 0.00004499 Iteration 2 RMS(Cart)= 0.00001467 RMS(Int)= 0.00004330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004330 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87025 -0.00005 0.00131 -0.00121 0.00016 2.87041 R2 2.68789 0.00037 -0.00032 0.00102 0.00071 2.68860 R3 2.29871 0.00183 0.00224 0.00007 0.00231 2.30102 R4 2.93044 -0.00085 -0.00320 -0.00022 -0.00337 2.92707 R5 2.06986 -0.00048 -0.00072 -0.00056 -0.00127 2.06859 R6 2.96673 0.00005 -0.00135 0.00127 -0.00006 2.96667 R7 2.87051 0.00001 -0.00024 0.00016 -0.00011 2.87040 R8 2.06944 -0.00031 -0.00114 0.00018 -0.00096 2.06849 R9 2.96883 -0.00028 -0.00070 -0.00097 -0.00166 2.96716 R10 2.68821 0.00035 0.00135 -0.00034 0.00097 2.68918 R11 2.29876 0.00176 0.00198 0.00023 0.00221 2.30097 R12 2.05137 -0.00025 -0.00066 -0.00007 -0.00073 2.05064 R13 2.86797 0.00069 0.00093 0.00125 0.00218 2.87016 R14 2.53875 0.00039 0.00096 0.00005 0.00098 2.53973 R15 2.06556 -0.00050 -0.00139 0.00001 -0.00138 2.06418 R16 2.95564 -0.00076 -0.00130 -0.00147 -0.00277 2.95286 R17 2.06883 -0.00028 -0.00125 0.00027 -0.00099 2.06785 R18 2.07333 -0.00046 -0.00160 0.00029 -0.00131 2.07202 R19 2.94790 -0.00038 -0.00095 -0.00001 -0.00095 2.94695 R20 2.06895 -0.00041 -0.00093 -0.00021 -0.00114 2.06781 R21 2.07305 -0.00036 -0.00049 -0.00049 -0.00098 2.07208 R22 2.95426 -0.00037 -0.00167 0.00054 -0.00114 2.95313 R23 2.06546 -0.00047 -0.00126 -0.00005 -0.00131 2.06415 R24 2.86898 0.00033 0.00002 0.00083 0.00083 2.86981 R25 2.05130 -0.00023 -0.00070 0.00002 -0.00068 2.05062 A1 1.90797 0.00034 0.00138 0.00021 0.00167 1.90965 A2 2.25952 -0.00054 -0.00251 -0.00003 -0.00252 2.25700 A3 2.11546 0.00022 0.00105 -0.00005 0.00101 2.11647 A4 1.83580 0.00005 -0.00058 0.00009 -0.00047 1.83532 A5 1.88510 0.00017 -0.00155 0.00198 0.00044 1.88554 A6 1.97367 -0.00024 0.00069 -0.00108 -0.00043 1.97324 A7 1.96194 -0.00017 -0.00215 0.00028 -0.00188 1.96006 A8 1.91121 0.00016 0.00146 0.00027 0.00178 1.91299 A9 1.89683 0.00002 0.00193 -0.00147 0.00044 1.89727 A10 1.83473 0.00006 0.00060 0.00013 0.00070 1.83544 A11 1.95927 0.00004 0.00031 0.00014 0.00044 1.95971 A12 1.91477 0.00003 -0.00123 -0.00025 -0.00141 1.91336 A13 1.88343 0.00011 0.00363 -0.00123 0.00242 1.88585 A14 1.97242 -0.00008 -0.00183 0.00179 -0.00007 1.97235 A15 1.89960 -0.00015 -0.00137 -0.00052 -0.00192 1.89768 A16 1.90849 0.00031 0.00081 -0.00005 0.00093 1.90943 A17 2.26006 -0.00068 -0.00278 -0.00021 -0.00268 2.25739 A18 2.11457 0.00037 0.00120 0.00023 0.00173 2.11630 A19 1.93763 -0.00075 -0.00233 -0.00028 -0.00269 1.93494 A20 2.11458 0.00023 0.00124 0.00007 0.00130 2.11588 A21 2.16911 0.00002 -0.00048 0.00003 -0.00045 2.16867 A22 1.99924 -0.00025 -0.00071 -0.00010 -0.00076 1.99849 A23 1.85750 0.00022 0.00427 -0.00067 0.00361 1.86111 A24 1.91458 0.00010 -0.00086 0.00012 -0.00075 1.91383 A25 1.89772 -0.00036 -0.00080 -0.00137 -0.00217 1.89555 A26 1.97309 -0.00008 -0.00010 0.00099 0.00088 1.97397 A27 1.88209 0.00021 -0.00272 0.00229 -0.00040 1.88168 A28 1.93588 -0.00009 0.00029 -0.00140 -0.00112 1.93477 A29 1.89561 -0.00013 -0.00039 -0.00001 -0.00043 1.89519 A30 1.91777 0.00008 0.00092 -0.00048 0.00040 1.91817 A31 1.91371 -0.00008 -0.00180 -0.00078 -0.00250 1.91121 A32 1.86066 0.00006 0.00179 -0.00001 0.00179 1.86245 A33 1.93066 0.00023 0.00093 0.00196 0.00287 1.93353 A34 1.94428 -0.00016 -0.00132 -0.00063 -0.00198 1.94230 A35 1.93535 -0.00019 -0.00053 -0.00132 -0.00186 1.93349 A36 1.94338 -0.00013 -0.00107 0.00009 -0.00102 1.94236 A37 1.90909 0.00021 0.00129 0.00088 0.00226 1.91135 A38 1.86267 0.00005 -0.00073 0.00013 -0.00059 1.86208 A39 1.89488 0.00003 0.00265 -0.00160 0.00102 1.89590 A40 1.91750 0.00003 -0.00160 0.00179 0.00016 1.91766 A41 1.89689 -0.00046 -0.00178 0.00001 -0.00176 1.89513 A42 1.91230 0.00002 0.00096 -0.00008 0.00088 1.91318 A43 1.86098 0.00032 -0.00114 0.00110 -0.00004 1.86094 A44 1.93590 0.00017 -0.00116 0.00050 -0.00068 1.93522 A45 1.87950 0.00020 0.00367 -0.00115 0.00253 1.88203 A46 1.97532 -0.00026 -0.00060 -0.00035 -0.00095 1.97436 A47 1.99918 -0.00022 -0.00096 -0.00025 -0.00118 1.99800 A48 2.16818 0.00014 0.00000 0.00047 0.00047 2.16865 A49 2.11575 0.00007 0.00088 -0.00023 0.00065 2.11639 D1 0.01105 -0.00017 -0.00867 -0.00104 -0.00969 0.00136 D2 2.10962 -0.00025 -0.01224 0.00033 -0.01191 2.09771 D3 -2.07381 -0.00026 -0.01045 -0.00083 -0.01132 -2.08512 D4 3.12930 0.00025 -0.00491 0.00547 0.00058 3.12988 D5 -1.05531 0.00016 -0.00848 0.00684 -0.00165 -1.05696 D6 1.04444 0.00015 -0.00669 0.00568 -0.00105 1.04339 D7 -0.01704 0.00024 0.00904 0.00494 0.01396 -0.00308 D8 -3.13756 -0.00012 0.00568 -0.00093 0.00473 -3.13284 D9 -0.00163 0.00005 0.00518 -0.00287 0.00232 0.00069 D10 2.04138 0.00024 0.01006 -0.00420 0.00587 2.04724 D11 -2.12741 0.00010 0.00767 -0.00494 0.00275 -2.12467 D12 -2.04865 -0.00010 0.00847 -0.00544 0.00304 -2.04560 D13 -0.00564 0.00009 0.01336 -0.00677 0.00659 0.00095 D14 2.10875 -0.00005 0.01097 -0.00752 0.00347 2.11223 D15 2.12435 -0.00012 0.00644 -0.00395 0.00249 2.12684 D16 -2.11583 0.00007 0.01133 -0.00528 0.00604 -2.10979 D17 -0.00144 -0.00007 0.00894 -0.00603 0.00292 0.00148 D18 3.01345 0.00002 -0.00729 0.00342 -0.00383 3.00963 D19 -1.12956 0.00012 -0.00527 0.00428 -0.00097 -1.13053 D20 0.99023 -0.00016 -0.00594 0.00178 -0.00416 0.98607 D21 0.97254 0.00000 -0.00795 0.00379 -0.00414 0.96840 D22 3.11271 0.00010 -0.00593 0.00465 -0.00129 3.11142 D23 -1.05069 -0.00018 -0.00660 0.00214 -0.00448 -1.05516 D24 -1.17668 0.00010 -0.00747 0.00422 -0.00323 -1.17991 D25 0.96349 0.00020 -0.00545 0.00508 -0.00038 0.96311 D26 3.08328 -0.00008 -0.00612 0.00257 -0.00357 3.07971 D27 -0.00830 0.00008 -0.00012 0.00589 0.00577 -0.00253 D28 -3.13821 0.00007 -0.00175 0.00856 0.00679 -3.13143 D29 -2.10235 -0.00006 -0.00264 0.00628 0.00367 -2.09868 D30 1.05092 -0.00007 -0.00427 0.00895 0.00469 1.05561 D31 2.07952 0.00011 -0.00224 0.00666 0.00446 2.08399 D32 -1.05039 0.00010 -0.00387 0.00932 0.00548 -1.04491 D33 1.05519 0.00006 -0.00489 0.00284 -0.00204 1.05316 D34 -3.11010 -0.00001 -0.00683 0.00341 -0.00343 -3.11353 D35 -0.96642 -0.00012 -0.00769 0.00361 -0.00410 -0.97052 D36 -0.98596 0.00002 -0.00371 0.00174 -0.00195 -0.98791 D37 1.13193 -0.00005 -0.00565 0.00231 -0.00334 1.12859 D38 -3.00758 -0.00016 -0.00651 0.00251 -0.00400 -3.01158 D39 -3.07802 0.00003 -0.00617 0.00251 -0.00364 -3.08166 D40 -0.96013 -0.00004 -0.00812 0.00308 -0.00503 -0.96516 D41 1.18355 -0.00014 -0.00898 0.00328 -0.00569 1.17785 D42 0.01595 -0.00021 -0.00554 -0.00689 -0.01240 0.00355 D43 -3.13618 -0.00021 -0.00406 -0.00929 -0.01335 3.13365 D44 2.13103 0.00024 0.00245 0.00273 0.00517 2.13620 D45 0.02815 0.00001 0.00070 0.00245 0.00316 0.03131 D46 -2.11844 0.00004 0.00233 0.00193 0.00428 -2.11415 D47 -1.03352 0.00046 0.00714 0.00284 0.00995 -1.02356 D48 -3.13639 0.00023 0.00538 0.00255 0.00794 -3.12846 D49 1.00020 0.00026 0.00701 0.00203 0.00907 1.00927 D50 3.12940 -0.00005 -0.00087 -0.00438 -0.00524 3.12416 D51 0.00093 0.00012 0.00299 -0.00324 -0.00024 0.00069 D52 0.01158 -0.00029 -0.00573 -0.00449 -0.01022 0.00136 D53 -3.11689 -0.00011 -0.00187 -0.00335 -0.00522 -3.12210 D54 -3.11955 0.00018 -0.00644 0.00817 0.00175 -3.11780 D55 -1.09040 0.00022 -0.00401 0.00788 0.00387 -1.08653 D56 1.05210 0.00003 -0.00625 0.00625 0.00001 1.05212 D57 1.15632 -0.00001 -0.00962 0.00846 -0.00117 1.15516 D58 -3.09772 0.00004 -0.00719 0.00817 0.00096 -3.09676 D59 -0.95521 -0.00016 -0.00943 0.00654 -0.00290 -0.95811 D60 -1.01284 0.00001 -0.00784 0.00656 -0.00127 -1.01411 D61 1.01630 0.00006 -0.00541 0.00627 0.00086 1.01716 D62 -3.12438 -0.00014 -0.00765 0.00465 -0.00300 -3.12738 D63 2.08995 0.00007 0.01426 -0.01166 0.00262 2.09257 D64 -2.12198 -0.00008 0.01231 -0.01230 0.00001 -2.12197 D65 0.00065 0.00002 0.01048 -0.00941 0.00108 0.00173 D66 -0.00027 0.00014 0.01532 -0.01237 0.00295 0.00268 D67 2.07098 -0.00001 0.01337 -0.01301 0.00034 2.07132 D68 -2.08957 0.00009 0.01153 -0.01012 0.00140 -2.08817 D69 -2.06653 0.00002 0.01333 -0.01322 0.00012 -2.06641 D70 0.00473 -0.00013 0.01138 -0.01387 -0.00249 0.00223 D71 2.12736 -0.00004 0.00954 -0.01097 -0.00143 2.12593 D72 -1.05179 -0.00017 -0.00754 0.00550 -0.00205 -1.05384 D73 3.12803 0.00000 -0.00688 0.00529 -0.00158 3.12645 D74 0.95783 0.00008 -0.00788 0.00619 -0.00167 0.95616 D75 3.11738 -0.00008 -0.00933 0.00757 -0.00177 3.11560 D76 1.01401 0.00009 -0.00866 0.00736 -0.00131 1.01271 D77 -1.15619 0.00017 -0.00967 0.00826 -0.00139 -1.15759 D78 1.08638 -0.00018 -0.00907 0.00734 -0.00174 1.08465 D79 -1.01698 -0.00001 -0.00840 0.00712 -0.00127 -1.01825 D80 3.09600 0.00007 -0.00941 0.00803 -0.00136 3.09464 D81 1.01363 0.00013 0.00543 0.00274 0.00819 1.02182 D82 -2.14066 -0.00003 0.00169 0.00165 0.00335 -2.13730 D83 -1.01962 0.00041 0.00627 0.00275 0.00900 -1.01061 D84 2.10929 0.00024 0.00253 0.00165 0.00417 2.11346 D85 3.11734 0.00022 0.00550 0.00317 0.00868 3.12602 D86 -0.03694 0.00005 0.00176 0.00208 0.00385 -0.03310 Item Value Threshold Converged? Maximum Force 0.001825 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.015531 0.001800 NO RMS Displacement 0.003759 0.001200 NO Predicted change in Energy=-4.148675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664776 0.173582 0.027851 2 6 0 0.440229 -0.234607 -1.417896 3 6 0 1.127709 -1.615293 -1.560335 4 6 0 1.703981 -1.915704 -0.187430 5 1 0 -0.639298 -0.288203 -1.591135 6 1 0 0.416840 -2.409034 -1.810898 7 8 0 1.407008 -0.840015 0.695619 8 8 0 0.317371 1.187237 0.606187 9 8 0 2.341198 -2.883225 0.187354 10 6 0 0.926282 0.138244 -3.818145 11 1 0 0.396328 0.641700 -4.620161 12 6 0 1.065640 0.773817 -2.445759 13 1 0 0.560480 1.739114 -2.367222 14 6 0 2.590904 0.917540 -2.138200 15 1 0 3.021589 1.638977 -2.839227 16 1 0 2.731532 1.332198 -1.132956 17 6 0 3.283727 -0.472426 -2.279253 18 1 0 4.061239 -0.442375 -3.048622 19 1 0 3.776144 -0.768412 -1.345326 20 6 0 2.222541 -1.545942 -2.683687 21 1 0 2.687473 -2.527043 -2.803706 22 6 0 1.524373 -1.058983 -3.941339 23 1 0 1.538580 -1.643476 -4.855505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518955 0.000000 3 C 2.436537 1.548938 0.000000 4 C 2.343375 2.436637 1.518948 0.000000 5 H 2.129547 1.094652 2.210075 3.179638 0.000000 6 H 3.179996 2.209780 1.094597 2.129731 2.379422 7 O 1.422744 2.401693 2.401747 1.423051 3.117869 8 O 1.217646 2.476621 3.633819 3.490094 2.814314 9 O 3.489971 3.633963 2.476818 1.217623 4.333650 10 C 3.855038 2.477188 2.865863 4.243302 2.755445 11 H 4.679233 3.320293 3.871882 5.281986 3.333503 12 C 2.576766 1.569892 2.548661 3.569461 2.182908 13 H 2.863240 2.193458 3.496407 4.406448 2.480281 14 C 2.992527 2.543950 2.981629 3.552381 3.491032 15 H 3.990248 3.491979 3.976508 4.626432 4.321325 16 H 2.638435 2.790365 3.382691 3.535356 3.768039 17 C 3.549501 2.980600 2.543895 2.992386 3.987176 18 H 4.623857 3.976701 3.492325 3.989209 4.923727 19 H 3.528963 3.379134 2.788843 2.636449 4.448276 20 C 3.568730 2.549208 1.570155 2.576223 3.311450 21 H 4.404815 3.496547 2.193200 2.861100 4.189289 22 C 4.244124 2.867530 2.477096 3.854616 3.286189 23 H 5.283219 3.874073 3.320807 4.678931 4.151630 6 7 8 9 10 6 H 0.000000 7 O 3.118474 0.000000 8 O 4.334208 2.303272 0.000000 9 O 2.814431 2.303421 4.565080 0.000000 10 C 3.282864 4.643507 4.587579 5.212992 0.000000 11 H 4.147211 5.610212 5.255337 6.270552 1.085149 12 C 3.309763 3.548133 3.169416 4.683406 1.518821 13 H 4.187752 4.092617 3.033947 5.573404 2.191296 14 C 3.987452 3.538523 3.573982 4.462776 2.490077 15 H 4.922253 4.609491 4.403151 5.483925 2.756954 16 H 4.451316 3.133139 2.978893 4.434565 3.448868 17 C 3.491253 3.536532 4.458645 3.575537 2.880739 18 H 4.322193 4.606778 5.479947 4.403162 3.279823 19 H 3.767402 3.127842 4.426747 2.980036 3.880538 20 C 2.183402 3.547272 4.682223 3.169429 2.409101 21 H 2.481002 4.090346 5.571413 3.032032 3.351811 22 C 2.754641 4.643609 5.213670 4.587066 1.343965 23 H 3.333769 5.610512 6.271712 5.254675 2.150709 11 12 13 14 15 11 H 0.000000 12 C 2.278916 0.000000 13 H 2.511374 1.092316 0.000000 14 C 3.324512 1.562587 2.202284 0.000000 15 H 3.325400 2.174639 2.507962 1.094257 0.000000 16 H 4.253300 2.193270 2.530308 1.096463 1.757727 17 C 3.880490 2.549658 3.509234 1.559457 2.200071 18 H 4.132376 3.288796 4.180732 2.200028 2.335968 19 H 4.912853 3.307001 4.203863 2.208140 2.931999 20 C 3.445398 2.603135 3.695158 2.549900 3.287306 21 H 4.311588 3.695152 4.786932 3.509613 4.179548 22 C 2.150723 2.409637 3.352056 2.880181 3.276476 23 H 2.565571 3.445846 4.311630 3.879425 4.127856 16 17 18 19 20 16 H 0.000000 17 C 2.208072 0.000000 18 H 2.930359 1.094238 0.000000 19 H 2.355606 1.096495 1.757497 0.000000 20 C 3.308704 1.562728 2.175281 2.193045 0.000000 21 H 4.205602 2.202731 2.508597 2.530783 1.092303 22 C 3.880978 2.490363 2.759137 3.448795 1.518637 23 H 4.912752 3.324751 3.327353 4.253679 2.279059 21 22 23 21 H 0.000000 22 C 2.191395 0.000000 23 H 2.512076 1.085142 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 -1.445710 1.171896 -0.189406 2 6 0 -0.127028 0.774187 -0.829820 3 6 0 -0.127311 -0.774751 -0.829018 4 6 0 -1.446534 -1.171478 -0.189126 5 1 0 -0.103364 1.189091 -1.842519 6 1 0 -0.102837 -1.190331 -1.841360 7 8 0 -2.171283 0.000693 0.165597 8 8 0 -1.888977 2.283018 0.037712 9 8 0 -1.891262 -2.282062 0.037652 10 6 0 2.343868 0.669705 -0.687629 11 1 0 3.143881 1.279579 -1.094548 12 6 0 1.123500 1.301148 -0.040482 13 1 0 1.141176 2.393007 -0.066708 14 6 0 1.039815 0.781348 1.430735 15 1 0 1.898761 1.168929 1.986965 16 1 0 0.142452 1.181404 1.917486 17 6 0 1.037329 -0.778106 1.432619 18 1 0 1.893540 -1.167028 1.992084 19 1 0 0.137606 -1.174196 1.918328 20 6 0 1.121895 -1.301984 -0.037251 21 1 0 1.137095 -2.393921 -0.061105 22 6 0 2.343560 -0.674257 -0.685135 23 1 0 3.143572 -1.285987 -1.089238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2436502 0.9020598 0.6644460 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.0217115421 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB3LYP) = -612.563595623 A.U. after 11 cycles Convg = 0.3819D-08 -V/T = 2.0056 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 -0.000090939 0.000208696 -0.000237823 2 6 -0.000026289 -0.000138210 0.000206111 3 6 -0.000033263 0.000009596 0.000256259 4 6 -0.000045876 -0.000105946 -0.000156211 5 1 0.000018128 -0.000027502 0.000000082 6 1 0.000033421 -0.000030267 -0.000017546 7 8 0.000011025 -0.000098001 0.000175399 8 8 0.000027906 -0.000086385 -0.000021042 9 8 -0.000045180 0.000110155 -0.000047405 10 6 -0.000019566 0.000040326 -0.000081818 11 1 0.000011346 0.000037242 0.000018525 12 6 0.000137623 0.000130052 -0.000025479 13 1 -0.000046140 -0.000029442 -0.000005979 14 6 -0.000046221 -0.000008771 -0.000036322 15 1 0.000059852 -0.000000100 0.000018748 16 1 -0.000012646 -0.000011289 -0.000021287 17 6 0.000005440 -0.000097946 0.000000347 18 1 0.000012364 0.000010919 -0.000020481 19 1 -0.000015530 0.000031317 -0.000020537 20 6 0.000158917 0.000074486 0.000042278 21 1 0.000001330 0.000002545 -0.000037112 22 6 -0.000095944 0.000032568 -0.000029196 23 1 0.000000243 -0.000054044 0.000040490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256259 RMS 0.000082021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000158864 RMS 0.000035383 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 6 8 9 10 11 DE= -4.29D-05 DEPred=-4.15D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 4.96D-02 DXNew= 1.1825D+00 1.4885D-01 Trust test= 1.03D+00 RLast= 4.96D-02 DXMaxT set to 7.03D-01 ITU= 1 1 -1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00638 0.00740 0.00839 0.01351 Eigenvalues --- 0.01907 0.02101 0.02488 0.02986 0.03347 Eigenvalues --- 0.03620 0.03993 0.04505 0.04805 0.04872 Eigenvalues --- 0.04989 0.05093 0.05173 0.05299 0.05543 Eigenvalues --- 0.05554 0.06434 0.07737 0.07830 0.08003 Eigenvalues --- 0.08380 0.08762 0.09233 0.09664 0.10704 Eigenvalues --- 0.12374 0.15851 0.16005 0.16364 0.19125 Eigenvalues --- 0.22195 0.23857 0.24243 0.24999 0.25045 Eigenvalues --- 0.25855 0.26400 0.27034 0.28435 0.28577 Eigenvalues --- 0.29554 0.30300 0.31430 0.34931 0.36817 Eigenvalues --- 0.36894 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37235 0.37241 0.37300 0.37438 0.37788 Eigenvalues --- 0.47468 0.80149 0.82962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.65008104D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09977 -0.06765 -0.00768 -0.02529 0.00086 Iteration 1 RMS(Cart)= 0.00099496 RMS(Int)= 0.00000388 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000383 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87041 -0.00014 -0.00011 -0.00049 -0.00060 2.86981 R2 2.68860 0.00013 0.00010 0.00033 0.00043 2.68903 R3 2.30102 -0.00009 0.00002 -0.00012 -0.00010 2.30092 R4 2.92707 -0.00003 -0.00004 -0.00027 -0.00032 2.92675 R5 2.06859 -0.00002 -0.00006 -0.00003 -0.00009 2.06850 R6 2.96667 0.00015 0.00012 0.00055 0.00066 2.96733 R7 2.87040 -0.00016 0.00001 -0.00058 -0.00057 2.86982 R8 2.06849 0.00000 0.00001 0.00002 0.00003 2.06852 R9 2.96716 0.00012 -0.00010 0.00019 0.00010 2.96726 R10 2.68918 0.00004 -0.00003 0.00009 0.00006 2.68924 R11 2.30097 -0.00013 0.00003 -0.00017 -0.00013 2.30084 R12 2.05064 0.00000 -0.00001 -0.00001 -0.00002 2.05062 R13 2.87016 0.00001 0.00013 -0.00021 -0.00008 2.87008 R14 2.53973 0.00001 0.00001 0.00006 0.00007 2.53980 R15 2.06418 -0.00001 -0.00001 -0.00003 -0.00004 2.06414 R16 2.95286 0.00001 -0.00015 0.00009 -0.00007 2.95279 R17 2.06785 0.00001 0.00002 0.00000 0.00002 2.06787 R18 2.07202 -0.00003 0.00002 -0.00010 -0.00008 2.07194 R19 2.94695 0.00001 -0.00001 -0.00004 -0.00004 2.94690 R20 2.06781 0.00002 -0.00003 0.00008 0.00005 2.06786 R21 2.07208 -0.00003 -0.00005 -0.00003 -0.00008 2.07199 R22 2.95313 -0.00005 0.00004 -0.00031 -0.00027 2.95286 R23 2.06415 0.00000 -0.00001 -0.00001 -0.00002 2.06413 R24 2.86981 0.00005 0.00008 0.00025 0.00033 2.87014 R25 2.05062 0.00000 0.00000 -0.00002 -0.00003 2.05060 A1 1.90965 0.00000 0.00004 -0.00009 -0.00006 1.90958 A2 2.25700 0.00003 -0.00002 0.00017 0.00016 2.25715 A3 2.11647 -0.00003 0.00000 -0.00008 -0.00008 2.11638 A4 1.83532 0.00003 0.00001 0.00016 0.00016 1.83549 A5 1.88554 -0.00001 0.00019 -0.00010 0.00008 1.88563 A6 1.97324 -0.00001 -0.00011 -0.00008 -0.00019 1.97305 A7 1.96006 0.00000 0.00001 -0.00020 -0.00019 1.95987 A8 1.91299 0.00000 0.00005 0.00010 0.00014 1.91313 A9 1.89727 0.00000 -0.00014 0.00012 -0.00002 1.89726 A10 1.83544 0.00002 0.00002 0.00005 0.00007 1.83551 A11 1.95971 0.00002 0.00002 0.00021 0.00024 1.95994 A12 1.91336 -0.00002 -0.00003 -0.00017 -0.00020 1.91315 A13 1.88585 -0.00002 -0.00010 -0.00009 -0.00019 1.88567 A14 1.97235 0.00002 0.00016 0.00034 0.00051 1.97286 A15 1.89768 -0.00002 -0.00006 -0.00033 -0.00039 1.89729 A16 1.90943 0.00003 0.00001 0.00008 0.00008 1.90951 A17 2.25739 -0.00002 0.00000 -0.00009 -0.00012 2.25726 A18 2.11630 -0.00002 0.00006 0.00001 0.00004 2.11635 A19 1.93494 -0.00008 -0.00005 -0.00020 -0.00025 1.93469 A20 2.11588 -0.00002 0.00001 -0.00008 -0.00007 2.11581 A21 2.16867 0.00005 0.00000 0.00040 0.00041 2.16907 A22 1.99849 -0.00003 -0.00001 -0.00031 -0.00033 1.99816 A23 1.86111 -0.00001 -0.00004 -0.00023 -0.00027 1.86084 A24 1.91383 -0.00001 0.00000 -0.00037 -0.00037 1.91346 A25 1.89555 0.00001 -0.00015 0.00028 0.00013 1.89568 A26 1.97397 -0.00003 0.00010 -0.00024 -0.00014 1.97383 A27 1.88168 0.00001 0.00021 -0.00002 0.00019 1.88187 A28 1.93477 0.00003 -0.00014 0.00059 0.00045 1.93522 A29 1.89519 0.00003 -0.00001 0.00070 0.00070 1.89588 A30 1.91817 0.00000 -0.00004 -0.00025 -0.00029 1.91787 A31 1.91121 0.00001 -0.00009 0.00015 0.00006 1.91127 A32 1.86245 0.00000 0.00001 -0.00018 -0.00017 1.86227 A33 1.93353 -0.00002 0.00020 -0.00033 -0.00012 1.93341 A34 1.94230 0.00000 -0.00007 -0.00008 -0.00015 1.94215 A35 1.93349 -0.00001 -0.00013 0.00001 -0.00013 1.93337 A36 1.94236 0.00000 0.00000 -0.00005 -0.00005 1.94231 A37 1.91135 -0.00001 0.00011 -0.00019 -0.00009 1.91126 A38 1.86208 0.00000 0.00001 0.00017 0.00017 1.86225 A39 1.89590 0.00002 -0.00015 0.00007 -0.00008 1.89582 A40 1.91766 0.00000 0.00016 0.00001 0.00018 1.91784 A41 1.89513 0.00004 -0.00002 0.00031 0.00030 1.89543 A42 1.91318 -0.00001 0.00000 0.00014 0.00014 1.91332 A43 1.86094 -0.00002 0.00010 -0.00027 -0.00017 1.86077 A44 1.93522 -0.00001 0.00004 -0.00013 -0.00009 1.93513 A45 1.88203 0.00001 -0.00009 0.00019 0.00010 1.88214 A46 1.97436 -0.00001 -0.00004 -0.00023 -0.00026 1.97410 A47 1.99800 0.00002 -0.00003 0.00020 0.00017 1.99817 A48 2.16865 0.00005 0.00005 0.00025 0.00030 2.16895 A49 2.11639 -0.00007 -0.00002 -0.00044 -0.00046 2.11593 D1 0.00136 -0.00003 -0.00020 -0.00049 -0.00069 0.00067 D2 2.09771 -0.00002 -0.00009 -0.00069 -0.00078 2.09693 D3 -2.08512 -0.00004 -0.00020 -0.00066 -0.00086 -2.08599 D4 3.12988 0.00001 0.00052 -0.00057 -0.00006 3.12982 D5 -1.05696 0.00001 0.00063 -0.00078 -0.00015 -1.05711 D6 1.04339 0.00000 0.00052 -0.00075 -0.00023 1.04316 D7 -0.00308 0.00003 0.00059 0.00128 0.00188 -0.00120 D8 -3.13284 0.00000 -0.00005 0.00136 0.00130 -3.13153 D9 0.00069 0.00001 -0.00022 -0.00041 -0.00064 0.00005 D10 2.04724 0.00001 -0.00032 -0.00037 -0.00070 2.04655 D11 -2.12467 -0.00001 -0.00041 -0.00076 -0.00118 -2.12584 D12 -2.04560 0.00002 -0.00046 -0.00028 -0.00074 -2.04634 D13 0.00095 0.00001 -0.00056 -0.00024 -0.00080 0.00015 D14 2.11223 -0.00001 -0.00065 -0.00063 -0.00128 2.11095 D15 2.12684 0.00002 -0.00033 -0.00036 -0.00069 2.12615 D16 -2.10979 0.00001 -0.00043 -0.00032 -0.00075 -2.11054 D17 0.00148 0.00000 -0.00052 -0.00071 -0.00123 0.00025 D18 3.00963 0.00006 0.00028 0.00106 0.00133 3.01096 D19 -1.13053 0.00001 0.00038 0.00040 0.00078 -1.12975 D20 0.98607 0.00005 0.00012 0.00107 0.00119 0.98726 D21 0.96840 0.00004 0.00031 0.00084 0.00115 0.96955 D22 3.11142 -0.00001 0.00041 0.00019 0.00060 3.11202 D23 -1.05516 0.00003 0.00015 0.00085 0.00101 -1.05416 D24 -1.17991 0.00004 0.00035 0.00096 0.00131 -1.17860 D25 0.96311 -0.00001 0.00045 0.00030 0.00075 0.96387 D26 3.07971 0.00003 0.00020 0.00097 0.00116 3.08088 D27 -0.00253 0.00000 0.00058 0.00118 0.00177 -0.00076 D28 -3.13143 0.00001 0.00079 0.00110 0.00189 -3.12954 D29 -2.09868 -0.00002 0.00060 0.00095 0.00155 -2.09713 D30 1.05561 -0.00001 0.00080 0.00086 0.00167 1.05728 D31 2.08399 0.00000 0.00065 0.00121 0.00185 2.08584 D32 -1.04491 0.00001 0.00085 0.00112 0.00197 -1.04294 D33 1.05316 0.00001 0.00024 0.00059 0.00082 1.05398 D34 -3.11353 0.00002 0.00028 0.00070 0.00098 -3.11255 D35 -0.97052 -0.00001 0.00029 0.00035 0.00064 -0.96988 D36 -0.98791 -0.00001 0.00014 0.00041 0.00055 -0.98736 D37 1.12859 0.00000 0.00018 0.00053 0.00071 1.12930 D38 -3.01158 -0.00003 0.00019 0.00018 0.00037 -3.01121 D39 -3.08166 0.00001 0.00020 0.00053 0.00073 -3.08093 D40 -0.96516 0.00002 0.00024 0.00065 0.00089 -0.96427 D41 1.17785 0.00000 0.00026 0.00029 0.00055 1.17840 D42 0.00355 -0.00002 -0.00075 -0.00156 -0.00231 0.00124 D43 3.13365 -0.00003 -0.00093 -0.00148 -0.00242 3.13123 D44 2.13620 -0.00001 0.00031 -0.00052 -0.00021 2.13599 D45 0.03131 0.00003 0.00027 0.00024 0.00051 0.03182 D46 -2.11415 0.00000 0.00022 -0.00033 -0.00011 -2.11426 D47 -1.02356 0.00000 0.00032 0.00024 0.00056 -1.02300 D48 -3.12846 0.00003 0.00028 0.00100 0.00129 -3.12717 D49 1.00927 0.00001 0.00024 0.00043 0.00067 1.00994 D50 3.12416 -0.00002 -0.00045 0.00003 -0.00042 3.12374 D51 0.00069 0.00000 -0.00033 -0.00031 -0.00064 0.00005 D52 0.00136 -0.00003 -0.00047 -0.00075 -0.00121 0.00015 D53 -3.12210 -0.00001 -0.00035 -0.00109 -0.00144 -3.12354 D54 -3.11780 -0.00001 0.00075 -0.00019 0.00056 -3.11724 D55 -1.08653 -0.00001 0.00074 -0.00015 0.00059 -1.08594 D56 1.05212 -0.00001 0.00056 -0.00031 0.00025 1.05237 D57 1.15516 -0.00002 0.00076 -0.00004 0.00072 1.15588 D58 -3.09676 -0.00001 0.00075 0.00000 0.00075 -3.09601 D59 -0.95811 -0.00001 0.00057 -0.00017 0.00040 -0.95771 D60 -1.01411 0.00000 0.00058 -0.00011 0.00047 -1.01364 D61 1.01716 0.00000 0.00057 -0.00007 0.00050 1.01766 D62 -3.12738 0.00000 0.00039 -0.00023 0.00016 -3.12722 D63 2.09257 0.00000 -0.00103 -0.00017 -0.00121 2.09137 D64 -2.12197 -0.00001 -0.00111 0.00001 -0.00111 -2.12308 D65 0.00173 -0.00001 -0.00084 -0.00014 -0.00097 0.00075 D66 0.00268 -0.00002 -0.00110 -0.00094 -0.00203 0.00065 D67 2.07132 -0.00003 -0.00118 -0.00076 -0.00193 2.06939 D68 -2.08817 -0.00004 -0.00090 -0.00090 -0.00180 -2.08996 D69 -2.06641 0.00000 -0.00119 -0.00044 -0.00164 -2.06804 D70 0.00223 -0.00001 -0.00128 -0.00026 -0.00154 0.00070 D71 2.12593 -0.00002 -0.00100 -0.00040 -0.00140 2.12453 D72 -1.05384 0.00000 0.00047 -0.00006 0.00041 -1.05343 D73 3.12645 -0.00001 0.00046 -0.00036 0.00010 3.12656 D74 0.95616 0.00000 0.00054 -0.00011 0.00043 0.95658 D75 3.11560 0.00000 0.00066 0.00000 0.00067 3.11627 D76 1.01271 -0.00001 0.00065 -0.00029 0.00036 1.01307 D77 -1.15759 0.00000 0.00073 -0.00005 0.00068 -1.15691 D78 1.08465 -0.00001 0.00065 -0.00024 0.00041 1.08505 D79 -1.01825 -0.00002 0.00063 -0.00053 0.00010 -1.01815 D80 3.09464 -0.00001 0.00071 -0.00029 0.00042 3.09506 D81 1.02182 0.00005 0.00030 0.00075 0.00105 1.02287 D82 -2.13730 0.00004 0.00019 0.00109 0.00128 -2.13602 D83 -1.01061 0.00001 0.00031 0.00043 0.00074 -1.00987 D84 2.11346 0.00000 0.00020 0.00077 0.00097 2.11442 D85 3.12602 0.00002 0.00034 0.00061 0.00096 3.12698 D86 -0.03310 0.00001 0.00024 0.00095 0.00118 -0.03191 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004334 0.001800 NO RMS Displacement 0.000995 0.001200 YES Predicted change in Energy=-7.966438D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663423 0.173616 0.027464 2 6 0 0.440249 -0.234872 -1.418077 3 6 0 1.128097 -1.615254 -1.559864 4 6 0 1.704116 -1.915027 -0.187049 5 1 0 -0.639053 -0.288928 -1.592262 6 1 0 0.417688 -2.409494 -1.810224 7 8 0 1.404714 -0.840253 0.696348 8 8 0 0.315388 1.187218 0.605405 9 8 0 2.343009 -2.881439 0.187517 10 6 0 0.926493 0.138879 -3.818145 11 1 0 0.396518 0.642742 -4.619877 12 6 0 1.066257 0.774025 -2.445649 13 1 0 0.560896 1.739166 -2.366753 14 6 0 2.591513 0.917243 -2.137998 15 1 0 3.022966 1.639210 -2.838023 16 1 0 2.731898 1.330883 -1.132347 17 6 0 3.284134 -0.472708 -2.279939 18 1 0 4.060822 -0.442462 -3.050173 19 1 0 3.777411 -0.768797 -1.346549 20 6 0 2.222548 -1.545890 -2.683658 21 1 0 2.687307 -2.526998 -2.804180 22 6 0 1.523603 -1.058906 -3.941079 23 1 0 1.536649 -1.644284 -4.854680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518637 0.000000 3 C 2.436306 1.548771 0.000000 4 C 2.343392 2.436331 1.518644 0.000000 5 H 2.129297 1.094603 2.209753 3.179506 0.000000 6 H 3.179613 2.209812 1.094614 2.129341 2.379288 7 O 1.422972 2.401556 2.401590 1.423085 3.117480 8 O 1.217593 2.476370 3.633557 3.490054 2.814197 9 O 3.489984 3.633558 2.476404 1.217554 4.333754 10 C 3.854753 2.477185 2.866611 4.243593 2.754725 11 H 4.678578 3.320187 3.872652 5.282230 3.332697 12 C 2.576636 1.570243 2.548940 3.569193 2.183168 13 H 2.862470 2.193483 3.496415 4.405813 2.480500 14 C 2.993283 2.544325 2.981504 3.551821 3.491309 15 H 3.990793 3.492686 3.976903 4.625973 4.322039 16 H 2.638753 2.790140 3.381519 3.533533 3.768105 17 C 3.551052 2.981116 2.544094 2.992813 3.987239 18 H 4.625335 3.976855 3.492469 3.989986 4.923200 19 H 3.531710 3.380361 2.789419 2.637582 4.449247 20 C 3.569000 2.548931 1.570206 2.576450 3.310568 21 H 4.405409 3.496339 2.193339 2.861913 4.188361 22 C 4.243626 2.866745 2.477122 3.854643 3.284340 23 H 5.282293 3.872825 3.320177 4.678475 4.148981 6 7 8 9 10 6 H 0.000000 7 O 3.117634 0.000000 8 O 4.333828 2.303376 0.000000 9 O 2.814350 2.303421 4.565069 0.000000 10 C 3.284027 4.644140 4.586966 5.212885 0.000000 11 H 4.148583 5.610524 5.254198 6.270544 1.085139 12 C 3.310468 3.548604 3.169142 4.682529 1.518779 13 H 4.188271 4.092435 3.032926 5.572272 2.191145 14 C 3.987497 3.539888 3.574897 4.460915 2.490188 15 H 4.922992 4.610667 4.403688 5.482016 2.758048 16 H 4.450337 3.133588 2.979923 4.431358 3.448748 17 C 3.491172 3.539151 4.460271 3.574359 2.880727 18 H 4.321934 4.609725 5.481549 4.402514 3.278986 19 H 3.767575 3.131808 4.429641 2.978947 3.880772 20 C 2.183167 3.548411 4.682422 3.168888 2.409412 21 H 2.480509 4.091925 5.571954 3.032231 3.351938 22 C 2.754574 4.644101 5.213001 4.586760 1.344003 23 H 3.332617 5.610507 6.270679 5.254001 2.150899 11 12 13 14 15 11 H 0.000000 12 C 2.278827 0.000000 13 H 2.511121 1.092297 0.000000 14 C 3.324617 1.562551 2.202565 0.000000 15 H 3.326587 2.175135 2.508760 1.094268 0.000000 16 H 4.253281 2.192991 2.530554 1.096421 1.757588 17 C 3.880447 2.549663 3.509409 1.559435 2.199969 18 H 4.131436 3.288268 4.180436 2.199938 2.335703 19 H 4.912998 3.307366 4.204362 2.208048 2.931241 20 C 3.445786 2.603010 3.695012 2.549688 3.287759 21 H 4.311812 3.695010 4.786765 3.509383 4.179844 22 C 2.150976 2.409381 3.351793 2.880400 3.277904 23 H 2.566227 3.445710 4.311567 3.880016 4.130058 16 17 18 19 20 16 H 0.000000 17 C 2.207911 0.000000 18 H 2.930673 1.094267 0.000000 19 H 2.355342 1.096452 1.757598 0.000000 20 C 3.307843 1.562586 2.175118 2.193020 0.000000 21 H 4.204790 2.202529 2.508455 2.530669 1.092290 22 C 3.880727 2.490479 2.758840 3.448971 1.518810 23 H 4.912840 3.324994 3.327472 4.253760 2.278919 21 22 23 21 H 0.000000 22 C 2.191355 0.000000 23 H 2.511523 1.085128 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 -1.446082 1.171768 -0.189142 2 6 0 -0.127454 0.774405 -0.829128 3 6 0 -0.127554 -0.774366 -0.829166 4 6 0 -1.446265 -1.171624 -0.189270 5 1 0 -0.103366 1.189649 -1.841624 6 1 0 -0.103367 -1.189639 -1.841660 7 8 0 -2.172271 0.000178 0.164236 8 8 0 -1.889512 2.282670 0.038453 9 8 0 -1.889807 -2.282398 0.038520 10 6 0 2.343521 0.671684 -0.687084 11 1 0 3.142930 1.282702 -1.093444 12 6 0 1.122898 1.301413 -0.038847 13 1 0 1.139655 2.393285 -0.064256 14 6 0 1.039662 0.779789 1.431713 15 1 0 1.897775 1.167486 1.989168 16 1 0 0.141641 1.178218 1.918490 17 6 0 1.038752 -0.779645 1.431833 18 1 0 1.896062 -1.168215 1.989911 19 1 0 0.139957 -1.177122 1.918029 20 6 0 1.122490 -1.301598 -0.038619 21 1 0 1.138663 -2.393480 -0.063725 22 6 0 2.343372 -0.672319 -0.686877 23 1 0 3.142722 -1.283525 -1.093044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2436254 0.9020101 0.6644398 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.0152010752 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB3LYP) = -612.563596559 A.U. after 9 cycles Convg = 0.4898D-08 -V/T = 2.0056 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 -0.000094469 0.000079302 -0.000064322 2 6 0.000026556 -0.000028396 0.000052344 3 6 -0.000016702 0.000005440 0.000078697 4 6 -0.000014699 -0.000031404 -0.000080693 5 1 -0.000011677 0.000012611 -0.000010970 6 1 0.000001497 -0.000006299 -0.000011211 7 8 0.000029860 -0.000027479 0.000099698 8 8 0.000025494 -0.000021498 0.000001218 9 8 0.000003773 -0.000006423 0.000019599 10 6 -0.000006576 -0.000062277 -0.000025130 11 1 0.000004642 0.000007925 0.000001998 12 6 0.000069505 0.000069500 -0.000029869 13 1 -0.000011404 0.000001920 0.000007452 14 6 -0.000052244 0.000004613 0.000037914 15 1 -0.000003888 0.000001971 -0.000000914 16 1 0.000003308 0.000009527 0.000013862 17 6 -0.000019759 -0.000055236 -0.000039933 18 1 0.000008752 0.000000809 0.000001486 19 1 -0.000003427 0.000009156 -0.000007026 20 6 0.000092081 0.000035990 -0.000005130 21 1 -0.000007719 -0.000013276 -0.000024398 22 6 -0.000037760 0.000031723 -0.000017256 23 1 0.000014857 -0.000018198 0.000002587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099698 RMS 0.000036237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077529 RMS 0.000014134 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 6 8 9 10 11 12 DE= -9.36D-07 DEPred=-7.97D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.02D-02 DXMaxT set to 7.03D-01 ITU= 0 1 1 -1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00208 0.00645 0.00704 0.00845 0.01362 Eigenvalues --- 0.01882 0.02090 0.02517 0.02981 0.03375 Eigenvalues --- 0.03611 0.03871 0.04610 0.04761 0.04920 Eigenvalues --- 0.04983 0.05026 0.05185 0.05323 0.05522 Eigenvalues --- 0.05595 0.06352 0.07780 0.07825 0.07992 Eigenvalues --- 0.08246 0.08698 0.09121 0.09702 0.10714 Eigenvalues --- 0.12407 0.15515 0.16016 0.16387 0.19239 Eigenvalues --- 0.22203 0.23578 0.24008 0.24694 0.25022 Eigenvalues --- 0.25757 0.26452 0.26757 0.28064 0.28466 Eigenvalues --- 0.29111 0.30443 0.31471 0.34823 0.36607 Eigenvalues --- 0.36894 0.37212 0.37225 0.37230 0.37231 Eigenvalues --- 0.37234 0.37247 0.37293 0.37610 0.37782 Eigenvalues --- 0.47513 0.80214 0.82988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.80297208D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12897 -0.09738 -0.01676 -0.00338 -0.01146 Iteration 1 RMS(Cart)= 0.00036240 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86981 -0.00001 -0.00013 -0.00004 -0.00017 2.86964 R2 2.68903 0.00008 0.00009 0.00024 0.00033 2.68936 R3 2.30092 -0.00002 -0.00004 -0.00001 -0.00004 2.30088 R4 2.92675 0.00002 -0.00001 -0.00001 -0.00002 2.92673 R5 2.06850 0.00001 -0.00002 0.00003 0.00001 2.06851 R6 2.96733 0.00004 0.00014 0.00007 0.00021 2.96754 R7 2.86982 -0.00001 -0.00007 -0.00009 -0.00015 2.86967 R8 2.06852 0.00001 0.00002 0.00000 0.00002 2.06854 R9 2.96726 0.00007 -0.00001 0.00025 0.00024 2.96750 R10 2.68924 0.00005 -0.00002 0.00018 0.00016 2.68940 R11 2.30084 0.00001 -0.00003 0.00004 0.00001 2.30085 R12 2.05062 0.00000 0.00000 -0.00001 -0.00001 2.05061 R13 2.87008 0.00004 0.00002 0.00017 0.00019 2.87026 R14 2.53980 -0.00002 0.00000 -0.00004 -0.00004 2.53976 R15 2.06414 0.00001 0.00001 0.00000 0.00001 2.06415 R16 2.95279 -0.00004 -0.00004 -0.00016 -0.00020 2.95259 R17 2.06787 0.00000 0.00002 -0.00002 0.00000 2.06787 R18 2.07194 0.00002 0.00002 0.00002 0.00003 2.07197 R19 2.94690 0.00004 0.00000 0.00010 0.00011 2.94701 R20 2.06786 0.00001 0.00001 0.00001 0.00002 2.06788 R21 2.07199 -0.00001 -0.00002 -0.00002 -0.00004 2.07196 R22 2.95286 -0.00004 0.00000 -0.00020 -0.00020 2.95266 R23 2.06413 0.00001 0.00001 0.00001 0.00002 2.06415 R24 2.87014 0.00001 0.00007 0.00000 0.00007 2.87021 R25 2.05060 0.00001 0.00000 0.00001 0.00002 2.05061 A1 1.90958 0.00000 -0.00001 -0.00002 -0.00004 1.90954 A2 2.25715 0.00002 0.00005 0.00009 0.00014 2.25730 A3 2.11638 -0.00002 -0.00002 -0.00008 -0.00010 2.11628 A4 1.83549 0.00001 0.00003 0.00005 0.00009 1.83557 A5 1.88563 -0.00001 0.00009 -0.00002 0.00007 1.88570 A6 1.97305 0.00001 -0.00007 0.00010 0.00004 1.97309 A7 1.95987 0.00001 0.00001 0.00005 0.00006 1.95993 A8 1.91313 0.00000 0.00001 0.00000 0.00000 1.91313 A9 1.89726 -0.00001 -0.00007 -0.00016 -0.00023 1.89702 A10 1.83551 0.00001 0.00000 0.00004 0.00004 1.83555 A11 1.95994 0.00000 0.00003 -0.00003 0.00000 1.95994 A12 1.91315 -0.00001 -0.00001 0.00000 -0.00002 1.91314 A13 1.88567 -0.00001 -0.00010 0.00002 -0.00008 1.88559 A14 1.97286 0.00001 0.00014 0.00016 0.00030 1.97316 A15 1.89729 -0.00001 -0.00005 -0.00018 -0.00023 1.89706 A16 1.90951 0.00001 0.00001 0.00003 0.00003 1.90953 A17 2.25726 0.00001 0.00002 0.00004 0.00004 2.25731 A18 2.11635 -0.00002 0.00001 -0.00007 -0.00007 2.11628 A19 1.93469 -0.00003 -0.00002 -0.00010 -0.00011 1.93458 A20 2.11581 -0.00001 -0.00002 -0.00006 -0.00008 2.11573 A21 2.16907 0.00000 0.00006 0.00001 0.00007 2.16915 A22 1.99816 0.00000 -0.00004 0.00005 0.00001 1.99817 A23 1.86084 -0.00001 -0.00011 -0.00007 -0.00018 1.86066 A24 1.91346 -0.00001 -0.00003 -0.00011 -0.00015 1.91331 A25 1.89568 0.00000 -0.00002 -0.00015 -0.00017 1.89551 A26 1.97383 0.00000 0.00001 0.00005 0.00006 1.97389 A27 1.88187 0.00001 0.00013 0.00017 0.00030 1.88217 A28 1.93522 0.00000 0.00001 0.00011 0.00012 1.93534 A29 1.89588 -0.00001 0.00009 -0.00011 -0.00001 1.89587 A30 1.91787 0.00000 -0.00007 0.00008 0.00002 1.91789 A31 1.91127 0.00000 0.00001 0.00001 0.00002 1.91128 A32 1.86227 0.00000 -0.00004 0.00000 -0.00005 1.86223 A33 1.93341 -0.00001 0.00003 -0.00007 -0.00003 1.93338 A34 1.94215 0.00001 -0.00002 0.00008 0.00006 1.94221 A35 1.93337 0.00000 -0.00005 0.00008 0.00003 1.93340 A36 1.94231 -0.00001 0.00001 -0.00013 -0.00012 1.94219 A37 1.91126 0.00000 0.00000 0.00003 0.00003 1.91129 A38 1.86225 0.00000 0.00004 -0.00001 0.00002 1.86228 A39 1.89582 0.00000 -0.00009 0.00013 0.00004 1.89586 A40 1.91784 0.00000 0.00010 -0.00009 0.00001 1.91785 A41 1.89543 0.00000 0.00006 0.00005 0.00011 1.89554 A42 1.91332 0.00000 0.00000 0.00009 0.00010 1.91341 A43 1.86077 0.00000 0.00003 -0.00013 -0.00010 1.86067 A44 1.93513 0.00001 0.00002 0.00015 0.00017 1.93530 A45 1.88214 0.00000 -0.00007 0.00006 0.00000 1.88213 A46 1.97410 -0.00001 -0.00004 -0.00023 -0.00027 1.97383 A47 1.99817 0.00000 0.00003 -0.00002 0.00000 1.99816 A48 2.16895 0.00002 0.00005 0.00016 0.00021 2.16916 A49 2.11593 -0.00002 -0.00008 -0.00014 -0.00021 2.11571 D1 0.00067 0.00000 -0.00001 -0.00033 -0.00034 0.00033 D2 2.09693 0.00000 0.00006 -0.00026 -0.00020 2.09673 D3 -2.08599 -0.00001 -0.00001 -0.00041 -0.00042 -2.08641 D4 3.12982 -0.00001 0.00025 -0.00067 -0.00043 3.12939 D5 -1.05711 0.00000 0.00032 -0.00060 -0.00028 -1.05739 D6 1.04316 -0.00001 0.00025 -0.00076 -0.00051 1.04265 D7 -0.00120 0.00000 0.00030 0.00029 0.00059 -0.00062 D8 -3.13153 0.00001 0.00006 0.00060 0.00066 -3.13087 D9 0.00005 0.00000 -0.00025 0.00024 -0.00001 0.00004 D10 2.04655 0.00000 -0.00036 0.00027 -0.00008 2.04646 D11 -2.12584 -0.00002 -0.00041 0.00003 -0.00039 -2.12623 D12 -2.04634 0.00000 -0.00038 0.00021 -0.00017 -2.04651 D13 0.00015 0.00000 -0.00049 0.00025 -0.00024 -0.00009 D14 2.11095 -0.00001 -0.00055 0.00000 -0.00055 2.11040 D15 2.12615 0.00001 -0.00030 0.00039 0.00009 2.12624 D16 -2.11054 0.00001 -0.00041 0.00042 0.00001 -2.11053 D17 0.00025 0.00000 -0.00047 0.00018 -0.00029 -0.00004 D18 3.01096 0.00001 0.00038 0.00002 0.00039 3.01135 D19 -1.12975 0.00001 0.00031 -0.00004 0.00026 -1.12949 D20 0.98726 0.00001 0.00029 -0.00007 0.00022 0.98748 D21 0.96955 0.00000 0.00037 -0.00011 0.00026 0.96981 D22 3.11202 0.00000 0.00030 -0.00017 0.00013 3.11216 D23 -1.05416 0.00000 0.00028 -0.00019 0.00009 -1.05407 D24 -1.17860 0.00000 0.00040 -0.00006 0.00034 -1.17826 D25 0.96387 0.00000 0.00033 -0.00012 0.00021 0.96408 D26 3.08088 0.00000 0.00031 -0.00014 0.00017 3.08105 D27 -0.00076 0.00000 0.00043 -0.00008 0.00035 -0.00041 D28 -3.12954 0.00000 0.00051 -0.00028 0.00022 -3.12931 D29 -2.09713 0.00000 0.00045 -0.00007 0.00038 -2.09675 D30 1.05728 -0.00001 0.00052 -0.00028 0.00025 1.05752 D31 2.08584 0.00000 0.00050 0.00003 0.00053 2.08636 D32 -1.04294 0.00000 0.00057 -0.00017 0.00040 -1.04254 D33 1.05398 0.00000 0.00026 -0.00018 0.00008 1.05406 D34 -3.11255 0.00001 0.00032 0.00009 0.00042 -3.11213 D35 -0.96988 0.00000 0.00030 -0.00021 0.00008 -0.96979 D36 -0.98736 -0.00001 0.00018 -0.00033 -0.00015 -0.98750 D37 1.12930 0.00000 0.00024 -0.00005 0.00019 1.12949 D38 -3.01121 -0.00002 0.00021 -0.00036 -0.00014 -3.01136 D39 -3.08093 -0.00001 0.00025 -0.00034 -0.00008 -3.08101 D40 -0.96427 0.00001 0.00031 -0.00006 0.00025 -0.96402 D41 1.17840 -0.00001 0.00029 -0.00037 -0.00008 1.17832 D42 0.00124 0.00000 -0.00046 -0.00013 -0.00059 0.00065 D43 3.13123 0.00000 -0.00053 0.00006 -0.00047 3.13076 D44 2.13599 0.00000 0.00002 0.00001 0.00004 2.13602 D45 0.03182 0.00001 0.00013 0.00018 0.00030 0.03212 D46 -2.11426 0.00000 0.00001 -0.00012 -0.00011 -2.11437 D47 -1.02300 -0.00001 0.00008 -0.00008 0.00000 -1.02300 D48 -3.12717 0.00000 0.00019 0.00008 0.00027 -3.12690 D49 1.00994 -0.00001 0.00007 -0.00021 -0.00014 1.00979 D50 3.12374 -0.00001 -0.00018 -0.00006 -0.00024 3.12350 D51 0.00005 0.00000 -0.00021 0.00015 -0.00006 -0.00001 D52 0.00015 0.00000 -0.00024 0.00004 -0.00020 -0.00005 D53 -3.12354 0.00000 -0.00027 0.00025 -0.00002 -3.12356 D54 -3.11724 0.00000 0.00042 0.00017 0.00059 -3.11665 D55 -1.08594 0.00000 0.00038 0.00015 0.00053 -1.08541 D56 1.05237 0.00002 0.00031 0.00031 0.00062 1.05299 D57 1.15588 0.00001 0.00048 0.00025 0.00073 1.15660 D58 -3.09601 0.00001 0.00045 0.00022 0.00067 -3.09534 D59 -0.95771 0.00002 0.00038 0.00039 0.00077 -0.95694 D60 -1.01364 0.00000 0.00037 0.00000 0.00037 -1.01327 D61 1.01766 -0.00001 0.00034 -0.00002 0.00031 1.01797 D62 -3.12722 0.00001 0.00027 0.00014 0.00041 -3.12681 D63 2.09137 -0.00001 -0.00071 -0.00008 -0.00079 2.09058 D64 -2.12308 -0.00001 -0.00069 -0.00013 -0.00082 -2.12390 D65 0.00075 -0.00001 -0.00056 -0.00031 -0.00087 -0.00012 D66 0.00065 0.00001 -0.00085 0.00009 -0.00076 -0.00012 D67 2.06939 0.00000 -0.00083 0.00004 -0.00079 2.06860 D68 -2.08996 0.00000 -0.00070 -0.00014 -0.00085 -2.09081 D69 -2.06804 0.00001 -0.00080 0.00008 -0.00072 -2.06877 D70 0.00070 0.00000 -0.00078 0.00003 -0.00075 -0.00005 D71 2.12453 0.00000 -0.00065 -0.00015 -0.00080 2.12372 D72 -1.05343 0.00000 0.00033 0.00027 0.00060 -1.05283 D73 3.12656 0.00000 0.00027 0.00003 0.00030 3.12686 D74 0.95658 0.00000 0.00035 0.00018 0.00054 0.95712 D75 3.11627 0.00000 0.00045 0.00008 0.00053 3.11680 D76 1.01307 -0.00001 0.00039 -0.00016 0.00023 1.01330 D77 -1.15691 0.00000 0.00048 -0.00001 0.00046 -1.15645 D78 1.08505 0.00000 0.00040 0.00007 0.00047 1.08552 D79 -1.01815 -0.00001 0.00035 -0.00017 0.00018 -1.01798 D80 3.09506 0.00000 0.00043 -0.00002 0.00041 3.09547 D81 1.02287 0.00001 0.00016 0.00005 0.00021 1.02308 D82 -2.13602 0.00000 0.00019 -0.00015 0.00004 -2.13598 D83 -1.00987 0.00001 0.00011 0.00002 0.00013 -1.00974 D84 2.11442 0.00000 0.00014 -0.00018 -0.00004 2.11439 D85 3.12698 0.00000 0.00016 -0.00006 0.00010 3.12708 D86 -0.03191 0.00000 0.00019 -0.00026 -0.00007 -0.03198 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001659 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-1.341496D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5186 -DE/DX = 0.0 ! ! R2 R(1,7) 1.423 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.2176 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5488 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0946 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5702 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5186 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0946 -DE/DX = 0.0 ! ! R9 R(3,20) 1.5702 -DE/DX = 0.0001 ! ! R10 R(4,7) 1.4231 -DE/DX = 0.0 ! ! R11 R(4,9) 1.2176 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0851 -DE/DX = 0.0 ! ! R13 R(10,12) 1.5188 -DE/DX = 0.0 ! ! R14 R(10,22) 1.344 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0923 -DE/DX = 0.0 ! ! R16 R(12,14) 1.5626 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0943 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,17) 1.5594 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0943 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0965 -DE/DX = 0.0 ! ! R22 R(17,20) 1.5626 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0923 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5188 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.411 -DE/DX = 0.0 ! ! A2 A(2,1,8) 129.3254 -DE/DX = 0.0 ! ! A3 A(7,1,8) 121.2598 -DE/DX = 0.0 ! ! A4 A(1,2,3) 105.1658 -DE/DX = 0.0 ! ! A5 A(1,2,5) 108.0385 -DE/DX = 0.0 ! ! A6 A(1,2,12) 113.0475 -DE/DX = 0.0 ! ! A7 A(3,2,5) 112.2924 -DE/DX = 0.0 ! ! A8 A(3,2,12) 109.6142 -DE/DX = 0.0 ! ! A9 A(5,2,12) 108.7047 -DE/DX = 0.0 ! ! A10 A(2,3,4) 105.1669 -DE/DX = 0.0 ! ! A11 A(2,3,6) 112.2965 -DE/DX = 0.0 ! ! A12 A(2,3,20) 109.6156 -DE/DX = 0.0 ! ! A13 A(4,3,6) 108.0409 -DE/DX = 0.0 ! ! A14 A(4,3,20) 113.0366 -DE/DX = 0.0 ! ! A15 A(6,3,20) 108.7065 -DE/DX = 0.0 ! ! A16 A(3,4,7) 109.4067 -DE/DX = 0.0 ! ! A17 A(3,4,9) 129.3316 -DE/DX = 0.0 ! ! A18 A(7,4,9) 121.2577 -DE/DX = 0.0 ! ! A19 A(1,7,4) 110.8496 -DE/DX = 0.0 ! ! A20 A(11,10,12) 121.2271 -DE/DX = 0.0 ! ! A21 A(11,10,22) 124.2786 -DE/DX = 0.0 ! ! A22 A(12,10,22) 114.4862 -DE/DX = 0.0 ! ! A23 A(2,12,10) 106.6181 -DE/DX = 0.0 ! ! A24 A(2,12,13) 109.6333 -DE/DX = 0.0 ! ! A25 A(2,12,14) 108.6145 -DE/DX = 0.0 ! ! A26 A(10,12,13) 113.092 -DE/DX = 0.0 ! ! A27 A(10,12,14) 107.8234 -DE/DX = 0.0 ! ! A28 A(13,12,14) 110.8798 -DE/DX = 0.0 ! ! A29 A(12,14,15) 108.6262 -DE/DX = 0.0 ! ! A30 A(12,14,16) 109.8861 -DE/DX = 0.0 ! ! A31 A(12,14,17) 109.5076 -DE/DX = 0.0 ! ! A32 A(15,14,16) 106.7004 -DE/DX = 0.0 ! ! A33 A(15,14,17) 110.7761 -DE/DX = 0.0 ! ! A34 A(16,14,17) 111.2771 -DE/DX = 0.0 ! ! A35 A(14,17,18) 110.7737 -DE/DX = 0.0 ! ! A36 A(14,17,19) 111.2861 -DE/DX = 0.0 ! ! A37 A(14,17,20) 109.5073 -DE/DX = 0.0 ! ! A38 A(18,17,19) 106.6992 -DE/DX = 0.0 ! ! A39 A(18,17,20) 108.6226 -DE/DX = 0.0 ! ! A40 A(19,17,20) 109.8842 -DE/DX = 0.0 ! ! A41 A(3,20,17) 108.6001 -DE/DX = 0.0 ! ! A42 A(3,20,21) 109.625 -DE/DX = 0.0 ! ! A43 A(3,20,22) 106.6145 -DE/DX = 0.0 ! ! A44 A(17,20,21) 110.8749 -DE/DX = 0.0 ! ! A45 A(17,20,22) 107.8384 -DE/DX = 0.0 ! ! A46 A(21,20,22) 113.1074 -DE/DX = 0.0 ! ! A47 A(10,22,20) 114.4865 -DE/DX = 0.0 ! ! A48 A(10,22,23) 124.2717 -DE/DX = 0.0 ! ! A49 A(20,22,23) 121.2338 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.0386 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 120.1452 -DE/DX = 0.0 ! ! D3 D(7,1,2,12) -119.5182 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 179.3255 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) -60.5679 -DE/DX = 0.0 ! ! D6 D(8,1,2,12) 59.7686 -DE/DX = 0.0 ! ! D7 D(2,1,7,4) -0.069 -DE/DX = 0.0 ! ! D8 D(8,1,7,4) -179.4237 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.003 -DE/DX = 0.0 ! ! D10 D(1,2,3,6) 117.2584 -DE/DX = 0.0 ! ! D11 D(1,2,3,20) -121.8019 -DE/DX = 0.0 ! ! D12 D(5,2,3,4) -117.2468 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0086 -DE/DX = 0.0 ! ! D14 D(5,2,3,20) 120.9483 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) 121.8194 -DE/DX = 0.0 ! ! D16 D(12,2,3,6) -120.9251 -DE/DX = 0.0 ! ! D17 D(12,2,3,20) 0.0146 -DE/DX = 0.0 ! ! D18 D(1,2,12,10) 172.5155 -DE/DX = 0.0 ! ! D19 D(1,2,12,13) -64.73 -DE/DX = 0.0 ! ! D20 D(1,2,12,14) 56.5656 -DE/DX = 0.0 ! ! D21 D(3,2,12,10) 55.5512 -DE/DX = 0.0 ! ! D22 D(3,2,12,13) 178.3057 -DE/DX = 0.0 ! ! D23 D(3,2,12,14) -60.3987 -DE/DX = 0.0 ! ! D24 D(5,2,12,10) -67.5289 -DE/DX = 0.0 ! ! D25 D(5,2,12,13) 55.2256 -DE/DX = 0.0 ! ! D26 D(5,2,12,14) 176.5212 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) -0.0437 -DE/DX = 0.0 ! ! D28 D(2,3,4,9) -179.3093 -DE/DX = 0.0 ! ! D29 D(6,3,4,7) -120.1568 -DE/DX = 0.0 ! ! D30 D(6,3,4,9) 60.5776 -DE/DX = 0.0 ! ! D31 D(20,3,4,7) 119.5096 -DE/DX = 0.0 ! ! D32 D(20,3,4,9) -59.756 -DE/DX = 0.0 ! ! D33 D(2,3,20,17) 60.3886 -DE/DX = 0.0 ! ! D34 D(2,3,20,21) -178.3359 -DE/DX = 0.0 ! ! D35 D(2,3,20,22) -55.5698 -DE/DX = 0.0 ! ! D36 D(4,3,20,17) -56.5713 -DE/DX = 0.0 ! ! D37 D(4,3,20,21) 64.7042 -DE/DX = 0.0 ! ! D38 D(4,3,20,22) -172.5297 -DE/DX = 0.0 ! ! D39 D(6,3,20,17) -176.5242 -DE/DX = 0.0 ! ! D40 D(6,3,20,21) -55.2486 -DE/DX = 0.0 ! ! D41 D(6,3,20,22) 67.5175 -DE/DX = 0.0 ! ! D42 D(3,4,7,1) 0.071 -DE/DX = 0.0 ! ! D43 D(9,4,7,1) 179.4065 -DE/DX = 0.0 ! ! D44 D(11,10,12,2) 122.3831 -DE/DX = 0.0 ! ! D45 D(11,10,12,13) 1.8231 -DE/DX = 0.0 ! ! D46 D(11,10,12,14) -121.1382 -DE/DX = 0.0 ! ! D47 D(22,10,12,2) -58.6137 -DE/DX = 0.0 ! ! D48 D(22,10,12,13) -179.1737 -DE/DX = 0.0 ! ! D49 D(22,10,12,14) 57.865 -DE/DX = 0.0 ! ! D50 D(11,10,22,20) 178.9771 -DE/DX = 0.0 ! ! D51 D(11,10,22,23) 0.0026 -DE/DX = 0.0 ! ! D52 D(12,10,22,20) 0.0086 -DE/DX = 0.0 ! ! D53 D(12,10,22,23) -178.9659 -DE/DX = 0.0 ! ! D54 D(2,12,14,15) -178.6045 -DE/DX = 0.0 ! ! D55 D(2,12,14,16) -62.2197 -DE/DX = 0.0 ! ! D56 D(2,12,14,17) 60.2962 -DE/DX = 0.0 ! ! D57 D(10,12,14,15) 66.2268 -DE/DX = 0.0 ! ! D58 D(10,12,14,16) -177.3885 -DE/DX = 0.0 ! ! D59 D(10,12,14,17) -54.8725 -DE/DX = 0.0 ! ! D60 D(13,12,14,15) -58.0772 -DE/DX = 0.0 ! ! D61 D(13,12,14,16) 58.3075 -DE/DX = 0.0 ! ! D62 D(13,12,14,17) -179.1765 -DE/DX = 0.0 ! ! D63 D(12,14,17,18) 119.8265 -DE/DX = 0.0 ! ! D64 D(12,14,17,19) -121.6434 -DE/DX = 0.0 ! ! D65 D(12,14,17,20) 0.0432 -DE/DX = 0.0 ! ! D66 D(15,14,17,18) 0.0372 -DE/DX = 0.0 ! ! D67 D(15,14,17,19) 118.5673 -DE/DX = 0.0 ! ! D68 D(15,14,17,20) -119.7461 -DE/DX = 0.0 ! ! D69 D(16,14,17,18) -118.4902 -DE/DX = 0.0 ! ! D70 D(16,14,17,19) 0.0399 -DE/DX = 0.0 ! ! D71 D(16,14,17,20) 121.7265 -DE/DX = 0.0 ! ! D72 D(14,17,20,3) -60.3568 -DE/DX = 0.0 ! ! D73 D(14,17,20,21) 179.1385 -DE/DX = 0.0 ! ! D74 D(14,17,20,22) 54.8081 -DE/DX = 0.0 ! ! D75 D(18,17,20,3) 178.5491 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 58.0444 -DE/DX = 0.0 ! ! D77 D(18,17,20,22) -66.2859 -DE/DX = 0.0 ! ! D78 D(19,17,20,3) 62.1689 -DE/DX = 0.0 ! ! D79 D(19,17,20,21) -58.3358 -DE/DX = 0.0 ! ! D80 D(19,17,20,22) 177.3339 -DE/DX = 0.0 ! ! D81 D(3,20,22,10) 58.6062 -DE/DX = 0.0 ! ! D82 D(3,20,22,23) -122.3849 -DE/DX = 0.0 ! ! D83 D(17,20,22,10) -57.8614 -DE/DX = 0.0 ! ! D84 D(17,20,22,23) 121.1475 -DE/DX = 0.0 ! ! D85 D(21,20,22,10) 179.1627 -DE/DX = 0.0 ! ! D86 D(21,20,22,23) -1.8284 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663423 0.173616 0.027464 2 6 0 0.440249 -0.234872 -1.418077 3 6 0 1.128097 -1.615254 -1.559864 4 6 0 1.704116 -1.915027 -0.187049 5 1 0 -0.639053 -0.288928 -1.592262 6 1 0 0.417688 -2.409494 -1.810224 7 8 0 1.404714 -0.840253 0.696348 8 8 0 0.315388 1.187218 0.605405 9 8 0 2.343009 -2.881439 0.187517 10 6 0 0.926493 0.138879 -3.818145 11 1 0 0.396518 0.642742 -4.619877 12 6 0 1.066257 0.774025 -2.445649 13 1 0 0.560896 1.739166 -2.366753 14 6 0 2.591513 0.917243 -2.137998 15 1 0 3.022966 1.639210 -2.838023 16 1 0 2.731898 1.330883 -1.132347 17 6 0 3.284134 -0.472708 -2.279939 18 1 0 4.060822 -0.442462 -3.050173 19 1 0 3.777411 -0.768797 -1.346549 20 6 0 2.222548 -1.545890 -2.683658 21 1 0 2.687307 -2.526998 -2.804180 22 6 0 1.523603 -1.058906 -3.941079 23 1 0 1.536649 -1.644284 -4.854680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518637 0.000000 3 C 2.436306 1.548771 0.000000 4 C 2.343392 2.436331 1.518644 0.000000 5 H 2.129297 1.094603 2.209753 3.179506 0.000000 6 H 3.179613 2.209812 1.094614 2.129341 2.379288 7 O 1.422972 2.401556 2.401590 1.423085 3.117480 8 O 1.217593 2.476370 3.633557 3.490054 2.814197 9 O 3.489984 3.633558 2.476404 1.217554 4.333754 10 C 3.854753 2.477185 2.866611 4.243593 2.754725 11 H 4.678578 3.320187 3.872652 5.282230 3.332697 12 C 2.576636 1.570243 2.548940 3.569193 2.183168 13 H 2.862470 2.193483 3.496415 4.405813 2.480500 14 C 2.993283 2.544325 2.981504 3.551821 3.491309 15 H 3.990793 3.492686 3.976903 4.625973 4.322039 16 H 2.638753 2.790140 3.381519 3.533533 3.768105 17 C 3.551052 2.981116 2.544094 2.992813 3.987239 18 H 4.625335 3.976855 3.492469 3.989986 4.923200 19 H 3.531710 3.380361 2.789419 2.637582 4.449247 20 C 3.569000 2.548931 1.570206 2.576450 3.310568 21 H 4.405409 3.496339 2.193339 2.861913 4.188361 22 C 4.243626 2.866745 2.477122 3.854643 3.284340 23 H 5.282293 3.872825 3.320177 4.678475 4.148981 6 7 8 9 10 6 H 0.000000 7 O 3.117634 0.000000 8 O 4.333828 2.303376 0.000000 9 O 2.814350 2.303421 4.565069 0.000000 10 C 3.284027 4.644140 4.586966 5.212885 0.000000 11 H 4.148583 5.610524 5.254198 6.270544 1.085139 12 C 3.310468 3.548604 3.169142 4.682529 1.518779 13 H 4.188271 4.092435 3.032926 5.572272 2.191145 14 C 3.987497 3.539888 3.574897 4.460915 2.490188 15 H 4.922992 4.610667 4.403688 5.482016 2.758048 16 H 4.450337 3.133588 2.979923 4.431358 3.448748 17 C 3.491172 3.539151 4.460271 3.574359 2.880727 18 H 4.321934 4.609725 5.481549 4.402514 3.278986 19 H 3.767575 3.131808 4.429641 2.978947 3.880772 20 C 2.183167 3.548411 4.682422 3.168888 2.409412 21 H 2.480509 4.091925 5.571954 3.032231 3.351938 22 C 2.754574 4.644101 5.213001 4.586760 1.344003 23 H 3.332617 5.610507 6.270679 5.254001 2.150899 11 12 13 14 15 11 H 0.000000 12 C 2.278827 0.000000 13 H 2.511121 1.092297 0.000000 14 C 3.324617 1.562551 2.202565 0.000000 15 H 3.326587 2.175135 2.508760 1.094268 0.000000 16 H 4.253281 2.192991 2.530554 1.096421 1.757588 17 C 3.880447 2.549663 3.509409 1.559435 2.199969 18 H 4.131436 3.288268 4.180436 2.199938 2.335703 19 H 4.912998 3.307366 4.204362 2.208048 2.931241 20 C 3.445786 2.603010 3.695012 2.549688 3.287759 21 H 4.311812 3.695010 4.786765 3.509383 4.179844 22 C 2.150976 2.409381 3.351793 2.880400 3.277904 23 H 2.566227 3.445710 4.311567 3.880016 4.130058 16 17 18 19 20 16 H 0.000000 17 C 2.207911 0.000000 18 H 2.930673 1.094267 0.000000 19 H 2.355342 1.096452 1.757598 0.000000 20 C 3.307843 1.562586 2.175118 2.193020 0.000000 21 H 4.204790 2.202529 2.508455 2.530669 1.092290 22 C 3.880727 2.490479 2.758840 3.448971 1.518810 23 H 4.912840 3.324994 3.327472 4.253760 2.278919 21 22 23 21 H 0.000000 22 C 2.191355 0.000000 23 H 2.511523 1.085128 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 -1.446082 1.171768 -0.189142 2 6 0 -0.127454 0.774405 -0.829128 3 6 0 -0.127554 -0.774366 -0.829166 4 6 0 -1.446265 -1.171624 -0.189270 5 1 0 -0.103366 1.189649 -1.841624 6 1 0 -0.103367 -1.189639 -1.841660 7 8 0 -2.172271 0.000178 0.164236 8 8 0 -1.889512 2.282670 0.038453 9 8 0 -1.889807 -2.282398 0.038520 10 6 0 2.343521 0.671684 -0.687084 11 1 0 3.142930 1.282702 -1.093444 12 6 0 1.122898 1.301413 -0.038847 13 1 0 1.139655 2.393285 -0.064256 14 6 0 1.039662 0.779789 1.431713 15 1 0 1.897775 1.167486 1.989168 16 1 0 0.141641 1.178218 1.918490 17 6 0 1.038752 -0.779645 1.431833 18 1 0 1.896062 -1.168215 1.989911 19 1 0 0.139957 -1.177122 1.918029 20 6 0 1.122490 -1.301598 -0.038619 21 1 0 1.138663 -2.393480 -0.063725 22 6 0 2.343372 -0.672319 -0.686877 23 1 0 3.142722 -1.283525 -1.093044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2436254 0.9020101 0.6644398 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.22268 -19.17420 -19.17415 -10.35004 -10.34997 Alpha occ. eigenvalues -- -10.23596 -10.23586 -10.22314 -10.22302 -10.20376 Alpha occ. eigenvalues -- -10.20303 -10.20063 -10.20055 -1.14613 -1.09512 Alpha occ. eigenvalues -- -1.05227 -0.90185 -0.80659 -0.79007 -0.76596 Alpha occ. eigenvalues -- -0.69934 -0.64274 -0.64256 -0.61509 -0.57504 Alpha occ. eigenvalues -- -0.54847 -0.51947 -0.51664 -0.48475 -0.47358 Alpha occ. eigenvalues -- -0.46242 -0.44595 -0.44492 -0.42958 -0.42941 Alpha occ. eigenvalues -- -0.41260 -0.41244 -0.40987 -0.38294 -0.38253 Alpha occ. eigenvalues -- -0.33858 -0.33516 -0.33125 -0.32712 -0.31055 Alpha occ. eigenvalues -- -0.28393 -0.27003 Alpha virt. eigenvalues -- -0.05011 -0.02506 -0.00463 0.06297 0.09294 Alpha virt. eigenvalues -- 0.10203 0.11452 0.12042 0.13476 0.13499 Alpha virt. eigenvalues -- 0.14598 0.15156 0.16142 0.17056 0.18140 Alpha virt. eigenvalues -- 0.18150 0.20264 0.20410 0.21930 0.23093 Alpha virt. eigenvalues -- 0.23812 0.26224 0.32316 0.33307 0.33378 Alpha virt. eigenvalues -- 0.34963 0.38150 0.40692 0.47746 0.49044 Alpha virt. eigenvalues -- 0.53048 0.54772 0.56123 0.57016 0.58686 Alpha virt. eigenvalues -- 0.59480 0.60513 0.61015 0.62751 0.63023 Alpha virt. eigenvalues -- 0.63571 0.64003 0.65188 0.65949 0.69744 Alpha virt. eigenvalues -- 0.70675 0.70849 0.73906 0.77885 0.78601 Alpha virt. eigenvalues -- 0.80706 0.82717 0.83208 0.84492 0.85070 Alpha virt. eigenvalues -- 0.85511 0.87154 0.87638 0.88560 0.89688 Alpha virt. eigenvalues -- 0.91178 0.91796 0.92975 0.96223 0.97286 Alpha virt. eigenvalues -- 0.99142 1.00727 1.02392 1.04198 1.04731 Alpha virt. eigenvalues -- 1.08439 1.10303 1.10935 1.14015 1.14994 Alpha virt. eigenvalues -- 1.24380 1.25904 1.32018 1.34406 1.37656 Alpha virt. eigenvalues -- 1.43703 1.44177 1.53162 1.74042 1.85166 Alpha virt. eigenvalues -- 1.97554 1.97720 1.98660 2.11106 2.50965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.813496 0.084683 -0.018012 0.000287 -0.032235 0.003247 2 C 0.084683 5.882946 0.076739 -0.018021 0.364694 -0.029643 3 C -0.018012 0.076739 5.883091 0.084660 -0.029654 0.364677 4 C 0.000287 -0.018021 0.084660 4.813555 0.003246 -0.032223 5 H -0.032235 0.364694 -0.029654 0.003246 0.526813 -0.005017 6 H 0.003247 -0.029643 0.364677 -0.032223 -0.005017 0.526816 7 O 0.087180 -0.120512 -0.120497 0.087167 0.002356 0.002356 8 O 0.545749 -0.090176 0.003114 0.000520 -0.000372 -0.000034 9 O 0.000519 0.003113 -0.090166 0.545746 -0.000034 -0.000370 10 C 0.004391 -0.047123 -0.025220 0.001196 -0.005115 0.000867 11 H -0.000131 0.003006 -0.000031 0.000012 0.000590 0.000001 12 C -0.022370 0.270629 -0.036574 0.000313 -0.021356 0.001776 13 H -0.000333 -0.045857 0.006186 -0.000146 -0.003159 -0.000120 14 C -0.007055 -0.053030 -0.020588 0.001813 0.004831 0.000024 15 H 0.000015 0.006260 -0.000101 -0.000030 -0.000139 0.000009 16 H 0.008916 -0.010658 0.002012 -0.000566 0.000081 -0.000015 17 C 0.001815 -0.020592 -0.053082 -0.007055 0.000025 0.004834 18 H -0.000030 -0.000101 0.006262 0.000015 0.000009 -0.000139 19 H -0.000567 0.002018 -0.010679 0.008935 -0.000015 0.000082 20 C 0.000310 -0.036591 0.270631 -0.022389 0.001778 -0.021367 21 H -0.000146 0.006189 -0.045885 -0.000334 -0.000120 -0.003158 22 C 0.001196 -0.025222 -0.047137 0.004394 0.000866 -0.005116 23 H 0.000012 -0.000032 0.003005 -0.000131 0.000001 0.000590 7 8 9 10 11 12 1 C 0.087180 0.545749 0.000519 0.004391 -0.000131 -0.022370 2 C -0.120512 -0.090176 0.003113 -0.047123 0.003006 0.270629 3 C -0.120497 0.003114 -0.090166 -0.025220 -0.000031 -0.036574 4 C 0.087167 0.000520 0.545746 0.001196 0.000012 0.000313 5 H 0.002356 -0.000372 -0.000034 -0.005115 0.000590 -0.021356 6 H 0.002356 -0.000034 -0.000370 0.000867 0.000001 0.001776 7 O 8.682250 -0.078320 -0.078307 -0.000167 0.000000 0.001072 8 O -0.078320 7.984495 -0.000016 -0.000001 0.000000 0.002982 9 O -0.078307 -0.000016 7.984424 0.000000 0.000000 -0.000036 10 C -0.000167 -0.000001 0.000000 5.015670 0.369328 0.360089 11 H 0.000000 0.000000 0.000000 0.369328 0.563624 -0.038764 12 C 0.001072 0.002982 -0.000036 0.360089 -0.038764 5.106506 13 H 0.000103 0.003588 0.000001 -0.032742 -0.005162 0.376582 14 C 0.001140 -0.002354 0.000032 -0.055778 0.002948 0.338127 15 H 0.000015 -0.000010 0.000000 -0.003785 0.000500 -0.034777 16 H -0.000522 0.001493 -0.000002 0.005638 -0.000127 -0.035364 17 C 0.001144 0.000032 -0.002359 -0.024174 -0.000154 -0.049880 18 H 0.000015 0.000000 -0.000010 0.001833 -0.000004 0.002081 19 H -0.000523 -0.000003 0.001493 0.000491 0.000011 0.001899 20 C 0.001068 -0.000035 0.002981 -0.061602 0.004734 -0.008558 21 H 0.000104 0.000001 0.003595 0.006914 -0.000115 -0.000272 22 C -0.000167 0.000000 -0.000001 0.612864 -0.036114 -0.061644 23 H 0.000000 0.000000 0.000000 -0.036126 -0.004532 0.004736 13 14 15 16 17 18 1 C -0.000333 -0.007055 0.000015 0.008916 0.001815 -0.000030 2 C -0.045857 -0.053030 0.006260 -0.010658 -0.020592 -0.000101 3 C 0.006186 -0.020588 -0.000101 0.002012 -0.053082 0.006262 4 C -0.000146 0.001813 -0.000030 -0.000566 -0.007055 0.000015 5 H -0.003159 0.004831 -0.000139 0.000081 0.000025 0.000009 6 H -0.000120 0.000024 0.000009 -0.000015 0.004834 -0.000139 7 O 0.000103 0.001140 0.000015 -0.000522 0.001144 0.000015 8 O 0.003588 -0.002354 -0.000010 0.001493 0.000032 0.000000 9 O 0.000001 0.000032 0.000000 -0.000002 -0.002359 -0.000010 10 C -0.032742 -0.055778 -0.003785 0.005638 -0.024174 0.001833 11 H -0.005162 0.002948 0.000500 -0.000127 -0.000154 -0.000004 12 C 0.376582 0.338127 -0.034777 -0.035364 -0.049880 0.002081 13 H 0.582505 -0.036076 -0.002792 -0.001548 0.005231 -0.000134 14 C -0.036076 5.178812 0.376255 0.368604 0.304665 -0.032514 15 H -0.002792 0.376255 0.576733 -0.032660 -0.032514 -0.009722 16 H -0.001548 0.368604 -0.032660 0.572558 -0.035702 0.003610 17 C 0.005231 0.304665 -0.032514 -0.035702 5.178945 0.376245 18 H -0.000134 -0.032514 -0.009722 0.003610 0.376245 0.576727 19 H -0.000121 -0.035694 0.003612 -0.006532 0.368621 -0.032656 20 C -0.000271 -0.049883 0.002071 0.001910 0.338088 -0.034768 21 H -0.000009 0.005231 -0.000134 -0.000121 -0.036084 -0.002799 22 C 0.006917 -0.024159 0.001837 0.000492 -0.055739 -0.003780 23 H -0.000115 -0.000155 -0.000004 0.000011 0.002947 0.000498 19 20 21 22 23 1 C -0.000567 0.000310 -0.000146 0.001196 0.000012 2 C 0.002018 -0.036591 0.006189 -0.025222 -0.000032 3 C -0.010679 0.270631 -0.045885 -0.047137 0.003005 4 C 0.008935 -0.022389 -0.000334 0.004394 -0.000131 5 H -0.000015 0.001778 -0.000120 0.000866 0.000001 6 H 0.000082 -0.021367 -0.003158 -0.005116 0.000590 7 O -0.000523 0.001068 0.000104 -0.000167 0.000000 8 O -0.000003 -0.000035 0.000001 0.000000 0.000000 9 O 0.001493 0.002981 0.003595 -0.000001 0.000000 10 C 0.000491 -0.061602 0.006914 0.612864 -0.036126 11 H 0.000011 0.004734 -0.000115 -0.036114 -0.004532 12 C 0.001899 -0.008558 -0.000272 -0.061644 0.004736 13 H -0.000121 -0.000271 -0.000009 0.006917 -0.000115 14 C -0.035694 -0.049883 0.005231 -0.024159 -0.000155 15 H 0.003612 0.002071 -0.000134 0.001837 -0.000004 16 H -0.006532 0.001910 -0.000121 0.000492 0.000011 17 C 0.368621 0.338088 -0.036084 -0.055739 0.002947 18 H -0.032656 -0.034768 -0.002799 -0.003780 0.000498 19 H 0.572524 -0.035377 -0.001541 0.005632 -0.000127 20 C -0.035377 5.106546 0.376583 0.360116 -0.038755 21 H -0.001541 0.376583 0.582489 -0.032716 -0.005158 22 C 0.005632 0.360116 -0.032716 5.015544 0.369330 23 H -0.000127 -0.038755 -0.005158 0.369330 0.563635 Mulliken atomic charges: 1 1 C 0.529063 2 C -0.202718 3 C -0.202750 4 C 0.529036 5 H 0.191927 6 H 0.191922 7 O -0.466957 8 O -0.370650 9 O -0.370602 10 C -0.087448 11 H 0.140379 12 C -0.157198 13 H 0.147473 14 C -0.265197 15 H 0.149362 16 H 0.158493 17 C -0.265257 18 H 0.149363 19 H 0.158516 20 C -0.157217 21 H 0.147487 22 C -0.087394 23 H 0.140368 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.529063 2 C -0.010791 3 C -0.010828 4 C 0.529036 7 O -0.466957 8 O -0.370650 9 O -0.370602 10 C 0.052931 12 C -0.009725 14 C 0.042657 17 C 0.042622 20 C -0.009730 22 C 0.052974 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1858.1313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3196 Y= -0.0011 Z= -1.6258 Tot= 5.5625 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.9906 YY= -84.4471 ZZ= -70.5249 XY= 0.0025 XZ= 2.5188 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3364 YY= -4.7929 ZZ= 9.1293 XY= 0.0025 XZ= 2.5188 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.0265 YYY= -0.0116 ZZZ= 0.0526 XYY= 30.3488 XXY= 0.0016 XXZ= -9.0553 XZZ= -7.6441 YZZ= 0.0011 YYZ= -3.8870 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1237.9661 YYYY= -882.6688 ZZZZ= -367.1218 XXXY= 0.0075 XXXZ= -3.7851 YYYX= 0.0131 YYYZ= -0.0024 ZZZX= 6.3001 ZZZY= -0.0037 XXYY= -376.0874 XXZZ= -251.8506 YYZZ= -186.1185 XXYZ= -0.0002 YYXZ= 0.6618 ZZXY= 0.0008 N-N= 8.270152010752D+02 E-N=-3.082246394167D+03 KE= 6.091463192455D+02 1|1|UNPC-CHWS-272|FOpt|RB3LYP|6-31G|C10H10O3|LEB09|06-Feb-2013|0||# op t b3lyp/6-31g geom=connectivity||opt products||0,1|C,0.6634227111,0.17 36156457,0.0274643585|C,0.4402494639,-0.2348719573,-1.4180771713|C,1.1 280971543,-1.6152538787,-1.559863539|C,1.7041155408,-1.9150270259,-0.1 870490384|H,-0.6390532327,-0.2889280096,-1.5922620471|H,0.4176879085,- 2.4094939314,-1.8102242599|O,1.4047141863,-0.8402530953,0.6963480195|O ,0.3153881805,1.1872184722,0.6054045415|O,2.3430090477,-2.8814392486,0 .1875174969|C,0.9264932747,0.1388791832,-3.8181447303|H,0.3965176363,0 .6427424925,-4.6198765435|C,1.0662574876,0.7740250295,-2.4456487005|H, 0.5608957982,1.7391659907,-2.3667531455|C,2.5915132624,0.9172433241,-2 .137998087|H,3.0229664458,1.639209695,-2.8380226659|H,2.7318976026,1.3 308828516,-1.132347427|C,3.284134047,-0.4727084984,-2.2799389158|H,4.0 608216542,-0.4424616221,-3.0501731252|H,3.7774107516,-0.7687965535,-1. 3465490486|C,2.2225475576,-1.5458903198,-2.6836584444|H,2.6873066437,- 2.5269977315,-2.804180187|C,1.5236029647,-1.0589064984,-3.9410792806|H ,1.536649273,-1.6442836339,-4.8546803596||Version=EM64W-G09RevC.01|Sta te=1-A|HF=-612.5635966|RMSD=4.898e-009|RMSF=3.624e-005|Dipole=-0.30055 81,0.0724245,-2.1665144|Quadrupole=5.0061547,-1.4438879,-3.5622668,4.2 614253,0.0888281,0.0420628|PG=C01 [X(C10H10O3)]||@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 19 minutes 35.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 06 19:53:17 2013.