Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81691/Gau-11100.inp" -scrdir="/home/scan-user-1/run/81691/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11101. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 29-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5510538.cx1b/rwf --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- endo_diels)alder ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.48785 0.06094 2.71269 C 0.43831 0.81167 2.02894 C 0.56781 -1.71364 1.71518 C 1.48677 -1.34594 2.62142 H 2.23542 0.56888 3.28543 H 0.47943 -2.77128 1.57921 H 0.57343 1.85466 2.22595 C -0.87039 -1.17071 2.10098 H -1.42597 -1.21395 1.18755 H -1.35821 -1.75612 2.85212 C -0.79834 0.26934 2.62792 H -1.70135 0.793 2.39285 H -0.64847 0.29745 3.687 H 2.11948 -2.00867 3.17402 C 0.62959 -1.61486 -1.35614 O -0.51601 -1.01529 -1.97902 C -0.7316 0.13043 -1.11155 C 0.51018 0.45344 -0.25987 C 1.20993 -0.70188 -0.28081 H 0.96662 1.33029 -0.66937 H 2.25137 -0.49709 -0.41637 O 1.07367 -2.75904 -1.63402 O -1.79819 0.79758 -1.08186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4604 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4098 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.4772 calculate D2E/DX2 analytically ! ! R6 R(2,18) 2.3178 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.342 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.07 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.5849 calculate D2E/DX2 analytically ! ! R10 R(3,19) 2.3281 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.07 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5351 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4352 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.5253 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.2584 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4532 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.54 calculate D2E/DX2 analytically ! ! R22 R(17,23) 1.2584 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.3509 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.07 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.8248 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.5775 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.5908 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.913 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 102.8891 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 111.1381 calculate D2E/DX2 analytically ! ! A7 A(7,2,11) 112.8868 calculate D2E/DX2 analytically ! ! A8 A(7,2,18) 109.1817 calculate D2E/DX2 analytically ! ! A9 A(11,2,18) 111.6923 calculate D2E/DX2 analytically ! ! A10 A(4,3,6) 114.4066 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 111.2932 calculate D2E/DX2 analytically ! ! A12 A(4,3,19) 105.7248 calculate D2E/DX2 analytically ! ! A13 A(6,3,8) 107.1324 calculate D2E/DX2 analytically ! ! A14 A(6,3,19) 110.084 calculate D2E/DX2 analytically ! ! A15 A(8,3,19) 108.065 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 108.5215 calculate D2E/DX2 analytically ! ! A17 A(1,4,14) 125.7453 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 125.7302 calculate D2E/DX2 analytically ! ! A19 A(3,8,9) 104.4493 calculate D2E/DX2 analytically ! ! A20 A(3,8,10) 113.4009 calculate D2E/DX2 analytically ! ! A21 A(3,8,11) 111.2419 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 109.904 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 110.8127 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 107.0771 calculate D2E/DX2 analytically ! ! A25 A(2,11,8) 104.1523 calculate D2E/DX2 analytically ! ! A26 A(2,11,12) 115.9598 calculate D2E/DX2 analytically ! ! A27 A(2,11,13) 105.9288 calculate D2E/DX2 analytically ! ! A28 A(8,11,12) 110.1252 calculate D2E/DX2 analytically ! ! A29 A(8,11,13) 111.7756 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 108.8317 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 111.0761 calculate D2E/DX2 analytically ! ! A32 A(16,15,22) 124.4495 calculate D2E/DX2 analytically ! ! A33 A(19,15,22) 124.4455 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 100.8779 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 112.0781 calculate D2E/DX2 analytically ! ! A36 A(16,17,23) 123.9055 calculate D2E/DX2 analytically ! ! A37 A(18,17,23) 123.9993 calculate D2E/DX2 analytically ! ! A38 A(2,18,17) 123.6091 calculate D2E/DX2 analytically ! ! A39 A(2,18,19) 99.4133 calculate D2E/DX2 analytically ! ! A40 A(2,18,20) 105.3373 calculate D2E/DX2 analytically ! ! A41 A(17,18,19) 103.281 calculate D2E/DX2 analytically ! ! A42 A(17,18,20) 107.7096 calculate D2E/DX2 analytically ! ! A43 A(19,18,20) 118.2916 calculate D2E/DX2 analytically ! ! A44 A(3,19,15) 103.8485 calculate D2E/DX2 analytically ! ! A45 A(3,19,18) 102.4458 calculate D2E/DX2 analytically ! ! A46 A(3,19,21) 117.4032 calculate D2E/DX2 analytically ! ! A47 A(15,19,18) 109.0106 calculate D2E/DX2 analytically ! ! A48 A(15,19,21) 113.3003 calculate D2E/DX2 analytically ! ! A49 A(18,19,21) 110.0262 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) 178.3461 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) 58.337 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,18) -61.3329 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) -0.7049 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,11) -120.714 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,18) 119.616 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 8.9465 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,14) -171.6524 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -172.0026 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,14) 7.3986 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,8) -68.7667 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,12) 170.0734 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,13) 49.2562 calculate D2E/DX2 analytically ! ! D14 D(7,2,11,8) 174.0059 calculate D2E/DX2 analytically ! ! D15 D(7,2,11,12) 52.8459 calculate D2E/DX2 analytically ! ! D16 D(7,2,11,13) -67.9712 calculate D2E/DX2 analytically ! ! D17 D(18,2,11,8) 50.5187 calculate D2E/DX2 analytically ! ! D18 D(18,2,11,12) -70.6413 calculate D2E/DX2 analytically ! ! D19 D(18,2,11,13) 168.5416 calculate D2E/DX2 analytically ! ! D20 D(1,2,18,17) 133.1238 calculate D2E/DX2 analytically ! ! D21 D(1,2,18,19) 20.1824 calculate D2E/DX2 analytically ! ! D22 D(1,2,18,20) -102.7495 calculate D2E/DX2 analytically ! ! D23 D(7,2,18,17) -106.7144 calculate D2E/DX2 analytically ! ! D24 D(7,2,18,19) 140.3442 calculate D2E/DX2 analytically ! ! D25 D(7,2,18,20) 17.4123 calculate D2E/DX2 analytically ! ! D26 D(11,2,18,17) 18.8446 calculate D2E/DX2 analytically ! ! D27 D(11,2,18,19) -94.0968 calculate D2E/DX2 analytically ! ! D28 D(11,2,18,20) 142.9713 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,1) -179.2905 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,14) 1.3082 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,1) -57.6868 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,14) 122.9119 calculate D2E/DX2 analytically ! ! D33 D(19,3,4,1) 59.4097 calculate D2E/DX2 analytically ! ! D34 D(19,3,4,14) -119.9916 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,9) 160.8815 calculate D2E/DX2 analytically ! ! D36 D(4,3,8,10) -79.4762 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,11) 41.289 calculate D2E/DX2 analytically ! ! D38 D(6,3,8,9) -73.3707 calculate D2E/DX2 analytically ! ! D39 D(6,3,8,10) 46.2717 calculate D2E/DX2 analytically ! ! D40 D(6,3,8,11) 167.0369 calculate D2E/DX2 analytically ! ! D41 D(19,3,8,9) 45.2182 calculate D2E/DX2 analytically ! ! D42 D(19,3,8,10) 164.8606 calculate D2E/DX2 analytically ! ! D43 D(19,3,8,11) -74.3743 calculate D2E/DX2 analytically ! ! D44 D(4,3,19,15) 153.4073 calculate D2E/DX2 analytically ! ! D45 D(4,3,19,18) -93.1409 calculate D2E/DX2 analytically ! ! D46 D(4,3,19,21) 27.4852 calculate D2E/DX2 analytically ! ! D47 D(6,3,19,15) 29.3505 calculate D2E/DX2 analytically ! ! D48 D(6,3,19,18) 142.8023 calculate D2E/DX2 analytically ! ! D49 D(6,3,19,21) -96.5717 calculate D2E/DX2 analytically ! ! D50 D(8,3,19,15) -87.3404 calculate D2E/DX2 analytically ! ! D51 D(8,3,19,18) 26.1114 calculate D2E/DX2 analytically ! ! D52 D(8,3,19,21) 146.7374 calculate D2E/DX2 analytically ! ! D53 D(3,8,11,2) 24.6891 calculate D2E/DX2 analytically ! ! D54 D(3,8,11,12) 149.6627 calculate D2E/DX2 analytically ! ! D55 D(3,8,11,13) -89.234 calculate D2E/DX2 analytically ! ! D56 D(9,8,11,2) -91.0426 calculate D2E/DX2 analytically ! ! D57 D(9,8,11,12) 33.931 calculate D2E/DX2 analytically ! ! D58 D(9,8,11,13) 155.0342 calculate D2E/DX2 analytically ! ! D59 D(10,8,11,2) 149.104 calculate D2E/DX2 analytically ! ! D60 D(10,8,11,12) -85.9224 calculate D2E/DX2 analytically ! ! D61 D(10,8,11,13) 35.1808 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,17) -9.3479 calculate D2E/DX2 analytically ! ! D63 D(22,15,16,17) 168.7672 calculate D2E/DX2 analytically ! ! D64 D(16,15,19,3) 105.848 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,18) -2.7973 calculate D2E/DX2 analytically ! ! D66 D(16,15,19,21) -125.6684 calculate D2E/DX2 analytically ! ! D67 D(22,15,19,3) -72.2672 calculate D2E/DX2 analytically ! ! D68 D(22,15,19,18) 179.0875 calculate D2E/DX2 analytically ! ! D69 D(22,15,19,21) 56.2165 calculate D2E/DX2 analytically ! ! D70 D(15,16,17,18) 17.7002 calculate D2E/DX2 analytically ! ! D71 D(15,16,17,23) -163.754 calculate D2E/DX2 analytically ! ! D72 D(16,17,18,2) -131.1553 calculate D2E/DX2 analytically ! ! D73 D(16,17,18,19) -20.1374 calculate D2E/DX2 analytically ! ! D74 D(16,17,18,20) 105.7775 calculate D2E/DX2 analytically ! ! D75 D(23,17,18,2) 50.3006 calculate D2E/DX2 analytically ! ! D76 D(23,17,18,19) 161.3184 calculate D2E/DX2 analytically ! ! D77 D(23,17,18,20) -72.7667 calculate D2E/DX2 analytically ! ! D78 D(2,18,19,3) 31.2858 calculate D2E/DX2 analytically ! ! D79 D(2,18,19,15) 140.8763 calculate D2E/DX2 analytically ! ! D80 D(2,18,19,21) -94.3127 calculate D2E/DX2 analytically ! ! D81 D(17,18,19,3) -96.7119 calculate D2E/DX2 analytically ! ! D82 D(17,18,19,15) 12.8786 calculate D2E/DX2 analytically ! ! D83 D(17,18,19,21) 137.6896 calculate D2E/DX2 analytically ! ! D84 D(20,18,19,3) 144.4718 calculate D2E/DX2 analytically ! ! D85 D(20,18,19,15) -105.9376 calculate D2E/DX2 analytically ! ! D86 D(20,18,19,21) 18.8734 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487851 0.060942 2.712687 2 6 0 0.438313 0.811669 2.028937 3 6 0 0.567815 -1.713642 1.715184 4 6 0 1.486773 -1.345942 2.621417 5 1 0 2.235423 0.568884 3.285426 6 1 0 0.479432 -2.771280 1.579206 7 1 0 0.573428 1.854659 2.225954 8 6 0 -0.870387 -1.170708 2.100977 9 1 0 -1.425969 -1.213953 1.187545 10 1 0 -1.358215 -1.756118 2.852122 11 6 0 -0.798337 0.269336 2.627918 12 1 0 -1.701345 0.792996 2.392853 13 1 0 -0.648472 0.297445 3.686998 14 1 0 2.119483 -2.008666 3.174024 15 6 0 0.629589 -1.614857 -1.356140 16 8 0 -0.516008 -1.015291 -1.979020 17 6 0 -0.731602 0.130429 -1.111548 18 6 0 0.510183 0.453441 -0.259868 19 6 0 1.209933 -0.701878 -0.280811 20 1 0 0.966620 1.330293 -0.669373 21 1 0 2.251367 -0.497090 -0.416374 22 8 0 1.073671 -2.759035 -1.634020 23 8 0 -1.798186 0.797579 -1.081864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460355 0.000000 3 C 2.233971 2.548020 0.000000 4 C 1.409841 2.470948 1.341993 0.000000 5 H 1.070000 2.206199 3.233652 2.160542 0.000000 6 H 3.212968 3.611298 1.070000 2.032862 4.141423 7 H 2.071352 1.070000 3.604676 3.351781 2.353280 8 C 2.729915 2.376489 1.584941 2.420282 3.751687 9 H 3.527288 2.878651 2.122090 3.249227 4.580983 10 H 3.379532 3.240166 2.236967 2.883648 4.302048 11 C 2.297230 1.477229 2.575200 2.798373 3.118613 12 H 3.287730 2.170466 3.448414 3.845958 4.042902 13 H 2.359892 2.048096 3.067878 2.897491 2.924345 14 H 2.212479 3.477333 2.150100 1.070000 2.582560 15 C 4.483332 4.169335 3.073532 4.077749 5.375087 16 O 5.214004 4.506909 3.912736 5.028367 6.147713 17 C 4.422168 3.419858 3.616558 4.586489 5.322486 18 C 3.153724 2.317783 2.932643 3.534587 3.944476 19 C 3.101639 2.867256 2.328084 2.985697 3.922310 20 H 3.649831 2.798027 3.887248 4.273417 4.222564 21 H 3.268850 3.313542 2.976220 3.245509 3.852257 22 O 5.197853 5.154693 3.544842 4.502914 6.051914 23 O 5.073390 3.831345 4.441584 5.394434 5.949414 6 7 8 9 10 6 H 0.000000 7 H 4.671876 0.000000 8 C 2.157797 3.354559 0.000000 9 H 2.491831 3.806870 1.070000 0.000000 10 H 2.455161 4.142588 1.070000 1.751957 0.000000 11 C 3.460901 2.134611 1.535117 2.160727 2.113337 12 H 4.256979 2.515865 2.152165 2.357211 2.612785 13 H 3.889991 2.460204 2.172598 3.022597 2.327632 14 H 2.411388 4.267833 3.285259 4.141002 3.501683 15 C 3.158498 4.987192 3.794582 3.294902 4.656263 16 O 4.090888 5.206274 4.098306 3.300702 4.959645 17 C 4.138439 3.976806 3.468794 2.752333 4.434229 18 C 3.712406 2.854246 3.180789 2.936646 4.249417 19 C 2.876755 3.636604 3.196944 3.060437 4.185938 20 H 4.702804 2.968582 4.159861 3.955479 5.227975 21 H 3.506285 3.915112 4.066469 4.075445 5.029642 22 O 3.267735 6.036209 4.500261 4.073907 5.200518 23 O 5.000559 4.205190 3.855573 3.055327 4.710753 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.740380 0.000000 14 H 3.741817 4.801902 3.639075 0.000000 15 C 4.632696 5.028515 5.542885 4.785107 0.000000 16 O 4.791018 4.877315 5.817610 5.872518 1.435219 17 C 3.742640 3.695974 4.802171 5.574095 2.226812 18 C 3.175756 3.470315 4.116378 4.521441 2.343912 19 C 3.665666 4.225952 4.493977 3.804058 1.525339 20 H 3.887523 4.096823 4.759545 5.220100 3.042885 21 H 4.376736 5.017970 5.087044 3.897847 2.182367 22 O 5.553338 6.044283 6.373467 4.977355 1.258400 23 O 3.878301 3.476070 4.930925 6.429286 3.433536 16 17 18 19 20 16 O 0.000000 17 C 1.453157 0.000000 18 C 2.483087 1.540041 0.000000 19 C 2.441519 2.269894 1.350870 0.000000 20 H 3.068407 2.125829 1.070000 2.083243 0.000000 21 H 3.220055 3.126524 1.989906 1.070000 2.248091 22 O 2.384691 3.446882 3.539183 2.466098 4.202929 23 O 2.394863 1.258400 2.474404 3.455262 2.845713 21 22 23 21 H 0.000000 22 O 2.825956 0.000000 23 O 4.303246 4.604557 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 2.448984 -0.447215 -0.926234 2 6 0 1.761124 0.832683 -0.780124 3 6 0 1.064770 -1.129103 0.689193 4 6 0 2.132931 -1.494207 -0.036533 5 1 0 3.190736 -0.582969 -1.685362 6 1 0 0.749603 -1.855843 1.408511 7 1 0 2.139862 1.515469 -1.511739 8 6 0 1.337373 0.219249 1.476385 9 1 0 0.362986 0.585510 1.724021 10 1 0 1.912404 0.081856 2.368216 11 6 0 2.094272 1.229791 0.603177 12 1 0 1.828153 2.228290 0.880812 13 1 0 3.154446 1.117029 0.693815 14 1 0 2.651049 -2.427263 0.040017 15 6 0 -1.914371 -0.997175 -0.055062 16 8 0 -2.579894 0.231679 0.271818 17 6 0 -1.575847 1.202496 -0.129514 18 6 0 -0.525107 0.591337 -1.075112 19 6 0 -0.638244 -0.735597 -0.848622 20 1 0 -0.723304 0.956197 -2.061264 21 1 0 -0.598694 -1.270074 -1.774726 22 8 0 -2.311113 -2.137658 0.299146 23 8 0 -1.581814 2.408260 0.230582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2509447 0.7123932 0.5588638 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 787.2112849838 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.28D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.538244082 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641683. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.18D-01 2.08D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 8.82D-02 7.03D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.84D-04 3.89D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.71D-06 1.88D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.80D-09 4.76D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.82D-12 1.32D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.77D-15 6.03D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 398 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.22643 -19.15938 -19.15276 -10.34131 -10.33731 Alpha occ. eigenvalues -- -10.23026 -10.22592 -10.22476 -10.22347 -10.21734 Alpha occ. eigenvalues -- -10.21153 -10.20620 -10.19728 -1.10581 -1.03070 Alpha occ. eigenvalues -- -1.00274 -0.88427 -0.83454 -0.78125 -0.75252 Alpha occ. eigenvalues -- -0.66722 -0.62679 -0.62034 -0.59756 -0.58215 Alpha occ. eigenvalues -- -0.54082 -0.51533 -0.50387 -0.48222 -0.46425 Alpha occ. eigenvalues -- -0.45361 -0.45158 -0.43110 -0.41812 -0.41538 Alpha occ. eigenvalues -- -0.40458 -0.40053 -0.38660 -0.37830 -0.35986 Alpha occ. eigenvalues -- -0.35234 -0.32802 -0.31714 -0.29356 -0.27117 Alpha occ. eigenvalues -- -0.26593 -0.23933 Alpha virt. eigenvalues -- -0.08285 -0.07469 -0.01236 0.00539 0.05081 Alpha virt. eigenvalues -- 0.08334 0.09621 0.11444 0.11592 0.13311 Alpha virt. eigenvalues -- 0.14804 0.15511 0.16320 0.17460 0.18346 Alpha virt. eigenvalues -- 0.19298 0.19925 0.20599 0.21810 0.22972 Alpha virt. eigenvalues -- 0.25458 0.26781 0.29182 0.32541 0.34018 Alpha virt. eigenvalues -- 0.37005 0.37441 0.38010 0.45615 0.47349 Alpha virt. eigenvalues -- 0.50161 0.51534 0.52597 0.53666 0.54602 Alpha virt. eigenvalues -- 0.56978 0.57550 0.59314 0.59730 0.61411 Alpha virt. eigenvalues -- 0.62454 0.62617 0.64049 0.65006 0.66928 Alpha virt. eigenvalues -- 0.67133 0.68585 0.71755 0.73183 0.75938 Alpha virt. eigenvalues -- 0.76930 0.78645 0.79926 0.81103 0.82023 Alpha virt. eigenvalues -- 0.83229 0.85091 0.85628 0.86585 0.87442 Alpha virt. eigenvalues -- 0.88739 0.89342 0.90371 0.91222 0.93165 Alpha virt. eigenvalues -- 0.93609 0.94648 0.95025 0.97649 0.99043 Alpha virt. eigenvalues -- 1.00220 1.04620 1.05232 1.06732 1.07680 Alpha virt. eigenvalues -- 1.08461 1.09713 1.12025 1.14832 1.15199 Alpha virt. eigenvalues -- 1.20643 1.25211 1.29002 1.31812 1.35868 Alpha virt. eigenvalues -- 1.39986 1.42995 1.44464 1.46623 1.46866 Alpha virt. eigenvalues -- 1.49815 1.54558 1.56603 1.61166 1.61428 Alpha virt. eigenvalues -- 1.68202 1.70685 1.71481 1.72391 1.74002 Alpha virt. eigenvalues -- 1.76265 1.76887 1.79654 1.79890 1.81566 Alpha virt. eigenvalues -- 1.82080 1.84295 1.86208 1.87420 1.88602 Alpha virt. eigenvalues -- 1.92730 1.94027 1.94656 1.96485 1.98838 Alpha virt. eigenvalues -- 1.99483 2.02504 2.02778 2.07077 2.10740 Alpha virt. eigenvalues -- 2.11676 2.17089 2.19508 2.22105 2.25088 Alpha virt. eigenvalues -- 2.26863 2.27974 2.30136 2.34050 2.35698 Alpha virt. eigenvalues -- 2.36881 2.40279 2.41256 2.43581 2.46002 Alpha virt. eigenvalues -- 2.46755 2.50838 2.53891 2.56264 2.58721 Alpha virt. eigenvalues -- 2.59209 2.62684 2.63472 2.67342 2.68192 Alpha virt. eigenvalues -- 2.70576 2.74344 2.75678 2.79005 2.87299 Alpha virt. eigenvalues -- 2.91192 2.93219 2.96295 3.04747 3.13191 Alpha virt. eigenvalues -- 3.93223 4.04178 4.15135 4.15973 4.23064 Alpha virt. eigenvalues -- 4.25918 4.31490 4.42177 4.43450 4.49486 Alpha virt. eigenvalues -- 4.53071 4.68399 4.79646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.055606 0.460448 -0.045020 0.532496 0.365378 0.010402 2 C 0.460448 5.034060 -0.025382 -0.053974 -0.044403 0.000572 3 C -0.045020 -0.025382 5.003013 0.499477 0.006270 0.363481 4 C 0.532496 -0.053974 0.499477 4.866609 -0.046029 -0.049444 5 H 0.365378 -0.044403 0.006270 -0.046029 0.572386 -0.000275 6 H 0.010402 0.000572 0.363481 -0.049444 -0.000275 0.586506 7 H -0.046269 0.365145 0.000365 0.007816 -0.007195 -0.000032 8 C -0.053882 -0.043696 0.368226 -0.034554 0.000964 -0.048014 9 H 0.001918 -0.004267 -0.043226 0.005016 0.000001 0.000795 10 H 0.000633 0.005388 -0.020378 -0.006219 0.000022 -0.002540 11 C -0.046100 0.380829 -0.046874 -0.028540 0.004533 0.005800 12 H 0.007046 -0.027610 0.003130 0.001409 -0.000272 -0.000102 13 H -0.017938 -0.055971 -0.000669 0.000323 0.001438 0.000007 14 H -0.049590 0.005250 -0.053609 0.373844 -0.004795 -0.008969 15 C 0.000500 0.001674 -0.005460 -0.000100 0.000003 0.000797 16 O -0.000007 0.000051 -0.000062 -0.000006 0.000000 -0.000001 17 C 0.000213 -0.000731 -0.000266 0.000078 -0.000005 -0.000014 18 C -0.002260 0.153624 -0.023555 -0.008685 0.000875 0.001117 19 C -0.029573 -0.022257 0.165159 -0.001475 -0.000157 -0.012673 20 H -0.001287 -0.009082 0.001576 0.000199 -0.000015 -0.000036 21 H 0.000680 0.001460 -0.003627 -0.001160 0.000038 0.000098 22 O 0.000007 -0.000011 -0.001873 0.000063 0.000000 0.001537 23 O 0.000013 -0.000712 0.000101 -0.000001 0.000000 -0.000001 7 8 9 10 11 12 1 C -0.046269 -0.053882 0.001918 0.000633 -0.046100 0.007046 2 C 0.365145 -0.043696 -0.004267 0.005388 0.380829 -0.027610 3 C 0.000365 0.368226 -0.043226 -0.020378 -0.046874 0.003130 4 C 0.007816 -0.034554 0.005016 -0.006219 -0.028540 0.001409 5 H -0.007195 0.000964 0.000001 0.000022 0.004533 -0.000272 6 H -0.000032 -0.048014 0.000795 -0.002540 0.005800 -0.000102 7 H 0.600316 0.007641 -0.000184 -0.000248 -0.052911 -0.002578 8 C 0.007641 5.104997 0.360088 0.375787 0.341276 -0.026581 9 H -0.000184 0.360088 0.558616 -0.031085 -0.027258 -0.006262 10 H -0.000248 0.375787 -0.031085 0.554223 -0.040267 0.002124 11 C -0.052911 0.341276 -0.027258 -0.040267 5.035552 0.365481 12 H -0.002578 -0.026581 -0.006262 0.002124 0.365481 0.554558 13 H -0.000975 -0.037016 0.005120 -0.008523 0.396598 -0.040258 14 H -0.000064 0.006550 -0.000261 0.000067 -0.000765 0.000025 15 C -0.000033 -0.000082 0.000969 0.000005 0.000018 -0.000011 16 O -0.000001 -0.000045 -0.000061 0.000000 0.000007 0.000004 17 C 0.000055 -0.001320 0.005821 0.000008 -0.000353 0.000343 18 C -0.009743 -0.008761 0.005313 0.000243 -0.003176 -0.001507 19 C 0.001012 -0.009026 -0.004684 0.000834 -0.005249 0.000400 20 H 0.000406 0.000036 0.000012 0.000001 -0.000086 0.000086 21 H -0.000064 0.000289 0.000040 -0.000003 0.000012 -0.000002 22 O 0.000000 0.000035 0.000047 -0.000003 0.000000 0.000000 23 O 0.000038 -0.001021 0.001232 0.000005 0.000243 0.000891 13 14 15 16 17 18 1 C -0.017938 -0.049590 0.000500 -0.000007 0.000213 -0.002260 2 C -0.055971 0.005250 0.001674 0.000051 -0.000731 0.153624 3 C -0.000669 -0.053609 -0.005460 -0.000062 -0.000266 -0.023555 4 C 0.000323 0.373844 -0.000100 -0.000006 0.000078 -0.008685 5 H 0.001438 -0.004795 0.000003 0.000000 -0.000005 0.000875 6 H 0.000007 -0.008969 0.000797 -0.000001 -0.000014 0.001117 7 H -0.000975 -0.000064 -0.000033 -0.000001 0.000055 -0.009743 8 C -0.037016 0.006550 -0.000082 -0.000045 -0.001320 -0.008761 9 H 0.005120 -0.000261 0.000969 -0.000061 0.005821 0.005313 10 H -0.008523 0.000067 0.000005 0.000000 0.000008 0.000243 11 C 0.396598 -0.000765 0.000018 0.000007 -0.000353 -0.003176 12 H -0.040258 0.000025 -0.000011 0.000004 0.000343 -0.001507 13 H 0.594734 -0.000401 0.000003 0.000000 0.000039 0.001624 14 H -0.000401 0.573732 -0.000009 0.000000 0.000001 -0.000160 15 C 0.000003 -0.000009 4.450451 0.192243 -0.039375 -0.054423 16 O 0.000000 0.000000 0.192243 8.318230 0.188004 -0.074680 17 C 0.000039 0.000001 -0.039375 0.188004 4.506967 0.322525 18 C 0.001624 -0.000160 -0.054423 -0.074680 0.322525 5.332978 19 C -0.000093 0.001455 0.337435 -0.080408 -0.052929 0.291624 20 H -0.000018 0.000005 0.003593 0.001972 -0.039985 0.372820 21 H 0.000005 0.000049 -0.030989 0.001768 0.007170 -0.046615 22 O 0.000000 -0.000003 0.535953 -0.047209 -0.000825 0.005730 23 O -0.000002 0.000000 -0.000247 -0.046554 0.527314 -0.066925 19 20 21 22 23 1 C -0.029573 -0.001287 0.000680 0.000007 0.000013 2 C -0.022257 -0.009082 0.001460 -0.000011 -0.000712 3 C 0.165159 0.001576 -0.003627 -0.001873 0.000101 4 C -0.001475 0.000199 -0.001160 0.000063 -0.000001 5 H -0.000157 -0.000015 0.000038 0.000000 0.000000 6 H -0.012673 -0.000036 0.000098 0.001537 -0.000001 7 H 0.001012 0.000406 -0.000064 0.000000 0.000038 8 C -0.009026 0.000036 0.000289 0.000035 -0.001021 9 H -0.004684 0.000012 0.000040 0.000047 0.001232 10 H 0.000834 0.000001 -0.000003 -0.000003 0.000005 11 C -0.005249 -0.000086 0.000012 0.000000 0.000243 12 H 0.000400 0.000086 -0.000002 0.000000 0.000891 13 H -0.000093 -0.000018 0.000005 0.000000 -0.000002 14 H 0.001455 0.000005 0.000049 -0.000003 0.000000 15 C 0.337435 0.003593 -0.030989 0.535953 -0.000247 16 O -0.080408 0.001972 0.001768 -0.047209 -0.046554 17 C -0.052929 -0.039985 0.007170 -0.000825 0.527314 18 C 0.291624 0.372820 -0.046615 0.005730 -0.066925 19 C 5.366573 -0.036537 0.364792 -0.069194 0.004843 20 H -0.036537 0.526211 -0.008973 -0.000091 -0.000442 21 H 0.364792 -0.008973 0.545142 -0.000448 -0.000142 22 O -0.069194 -0.000091 -0.000448 8.040808 -0.000017 23 O 0.004843 -0.000442 -0.000142 -0.000017 8.039060 Mulliken charges: 1 1 C -0.143415 2 C -0.120406 3 C -0.140798 4 C -0.057145 5 H 0.151238 6 H 0.150988 7 H 0.137499 8 C -0.301893 9 H 0.172298 10 H 0.169926 11 C -0.278773 12 H 0.169685 13 H 0.161971 14 H 0.157645 15 C 0.607085 16 O -0.453243 17 C 0.577267 18 C -0.187985 19 C -0.209874 20 H 0.189632 21 H 0.170480 22 O -0.464505 23 O -0.457679 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007823 2 C 0.017093 3 C 0.010191 4 C 0.100500 8 C 0.040331 11 C 0.052883 15 C 0.607085 16 O -0.453243 17 C 0.577267 18 C 0.001647 19 C -0.039394 22 O -0.464505 23 O -0.457679 APT charges: 1 1 C -0.528535 2 C -0.865548 3 C -0.857053 4 C -0.305814 5 H 0.702788 6 H 0.479984 7 H 0.577900 8 C -0.710173 9 H 0.217478 10 H 0.632338 11 C -0.858269 12 H 0.454221 13 H 0.580085 14 H 0.697632 15 C -0.307710 16 O -0.103793 17 C -0.199905 18 C -0.633362 19 C -0.614953 20 H 0.576704 21 H 0.523167 22 O 0.337814 23 O 0.205004 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.174253 2 C -0.287648 3 C -0.377069 4 C 0.391817 8 C 0.139644 11 C 0.176037 15 C -0.307710 16 O -0.103793 17 C -0.199905 18 C -0.056658 19 C -0.091786 22 O 0.337814 23 O 0.205004 Electronic spatial extent (au): = 2127.0246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7539 Y= -0.5858 Z= -1.8680 Tot= 6.0778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.1456 YY= -85.0151 ZZ= -68.4838 XY= -2.8935 XZ= 4.8257 YZ= -0.7310 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2641 YY= -8.1336 ZZ= 8.3977 XY= -2.8935 XZ= 4.8257 YZ= -0.7310 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.9614 YYY= -7.3988 ZZZ= -1.1476 XYY= 28.4453 XXY= 4.4722 XXZ= -12.0831 XZZ= -4.6175 YZZ= 1.0243 YYZ= -3.1116 XYZ= -0.6361 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1574.0741 YYYY= -851.2400 ZZZZ= -350.9928 XXXY= -32.9080 XXXZ= 3.2468 YYYX= -15.5604 YYYZ= -5.0730 ZZZX= 3.1871 ZZZY= -2.6863 XXYY= -421.8357 XXZZ= -302.2516 YYZZ= -185.6296 XXYZ= 2.7238 YYXZ= 13.8367 ZZXY= 1.2529 N-N= 7.872112849838D+02 E-N=-3.001521796246D+03 KE= 6.068562704296D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 259.693 1.110 223.593 -2.197 -20.952 145.827 Calling FoFJK, ICntrl= 100147 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 0.005947316 -0.017157354 -0.015077559 2 6 0.037354964 0.014228192 0.020330927 3 6 -0.064238411 -0.046627749 -0.018469295 4 6 0.033086704 0.072575348 0.026504866 5 1 0.012164639 0.009585730 0.001200865 6 1 0.003106749 -0.015053214 -0.018534923 7 1 0.000962012 0.018779578 -0.011563509 8 6 0.023009253 0.017197555 -0.023680647 9 1 -0.018235890 0.001272658 -0.010249042 10 1 -0.000371162 -0.022223847 0.005958796 11 6 -0.015471966 -0.022175809 -0.030348046 12 1 -0.013258235 0.010771777 -0.005877291 13 1 -0.006287961 -0.000884196 0.017165446 14 1 0.015161688 -0.004074427 -0.000109117 15 6 0.034230056 -0.073782370 -0.003517192 16 8 0.020026492 0.015210687 0.051491107 17 6 -0.077573778 0.058628645 0.010238983 18 6 -0.056825063 0.021502936 0.001563615 19 6 0.009122694 -0.060203542 -0.016256064 20 1 0.005064042 0.020618654 0.012364531 21 1 0.021832046 -0.022638891 0.016175612 22 8 -0.037519467 0.077996171 0.006210699 23 8 0.068713277 -0.053546530 -0.015522760 ------------------------------------------------------------------- Cartesian Forces: Max 0.077996171 RMS 0.031125931 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086998999 RMS 0.016675556 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04428 -0.01064 0.00296 0.00442 0.00567 Eigenvalues --- 0.00883 0.01246 0.01367 0.01536 0.01743 Eigenvalues --- 0.02111 0.02285 0.02666 0.03017 0.03120 Eigenvalues --- 0.03292 0.03384 0.03579 0.03768 0.03879 Eigenvalues --- 0.04120 0.04241 0.04415 0.04848 0.05102 Eigenvalues --- 0.05898 0.06140 0.06430 0.06963 0.07833 Eigenvalues --- 0.08686 0.09032 0.09326 0.10600 0.11130 Eigenvalues --- 0.11667 0.14012 0.16532 0.18626 0.19214 Eigenvalues --- 0.20133 0.21283 0.22082 0.24289 0.24637 Eigenvalues --- 0.25740 0.27571 0.33850 0.35628 0.38372 Eigenvalues --- 0.38989 0.39156 0.39212 0.39293 0.39410 Eigenvalues --- 0.39469 0.39549 0.39744 0.39901 0.52371 Eigenvalues --- 0.54914 0.60708 0.61507 Eigenvectors required to have negative eigenvalues: R6 R10 D85 R1 D5 1 0.65262 0.60087 -0.11265 -0.10945 -0.10375 D74 D32 R2 D2 D37 1 0.08807 0.08633 0.08420 -0.08403 -0.08006 RFO step: Lambda0=1.745289320D-02 Lambda=-1.09867032D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.04028798 RMS(Int)= 0.00155037 Iteration 2 RMS(Cart)= 0.00207962 RMS(Int)= 0.00050499 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00050499 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75967 0.00791 0.00000 -0.03656 -0.03663 2.72304 R2 2.66421 -0.00175 0.00000 0.00340 0.00349 2.66770 R3 2.02201 0.01369 0.00000 0.00892 0.00892 2.03093 R4 2.02201 0.01630 0.00000 0.00993 0.00993 2.03193 R5 2.79156 0.02916 0.00000 0.01518 0.01620 2.80775 R6 4.37998 -0.02832 0.00000 0.21675 0.21697 4.59694 R7 2.53600 0.06995 0.00000 0.03031 0.03051 2.56651 R8 2.02201 0.01698 0.00000 0.01036 0.01036 2.03236 R9 2.99510 -0.00681 0.00000 -0.01915 -0.01977 2.97533 R10 4.39944 -0.03564 0.00000 -0.07962 -0.08027 4.31917 R11 2.02201 0.01143 0.00000 0.00794 0.00794 2.02995 R12 2.02201 0.01817 0.00000 0.01280 0.01280 2.03481 R13 2.02201 0.01651 0.00000 0.01091 0.01091 2.03292 R14 2.90095 0.01580 0.00000 0.01042 0.01064 2.91159 R15 2.02201 0.01776 0.00000 0.01104 0.01104 2.03305 R16 2.02201 0.01608 0.00000 0.01187 0.01187 2.03387 R17 2.71217 -0.01570 0.00000 -0.02732 -0.02718 2.68499 R18 2.88247 -0.02650 0.00000 -0.00984 -0.00989 2.87258 R19 2.37803 -0.08552 0.00000 -0.04029 -0.04029 2.33774 R20 2.74607 -0.02314 0.00000 -0.01420 -0.01402 2.73205 R21 2.91025 -0.01689 0.00000 -0.02336 -0.02346 2.88679 R22 2.37803 -0.08700 0.00000 -0.04277 -0.04277 2.33526 R23 2.55277 0.06812 0.00000 0.02063 0.02031 2.57309 R24 2.02201 0.01433 0.00000 0.00712 0.00712 2.02912 R25 2.02201 0.01487 0.00000 0.00847 0.00847 2.03047 A1 2.07388 0.00400 0.00000 0.00085 0.00051 2.07439 A2 2.10447 -0.00499 0.00000 0.00136 0.00152 2.10600 A3 2.10471 0.00095 0.00000 -0.00210 -0.00194 2.10277 A4 1.90089 -0.00200 0.00000 0.02018 0.01916 1.92005 A5 1.79575 0.01595 0.00000 0.04719 0.04526 1.84102 A6 1.93972 -0.00037 0.00000 -0.03286 -0.03239 1.90733 A7 1.97025 0.01405 0.00000 0.02899 0.02748 1.99773 A8 1.90558 -0.00102 0.00000 0.00816 0.00853 1.91411 A9 1.94940 -0.02543 0.00000 -0.06944 -0.06859 1.88080 A10 1.99677 0.01723 0.00000 0.01419 0.01351 2.01028 A11 1.94243 0.00870 0.00000 0.01995 0.01911 1.96155 A12 1.84525 -0.02143 0.00000 -0.01727 -0.01652 1.82873 A13 1.86981 -0.00033 0.00000 0.01106 0.01124 1.88106 A14 1.92133 -0.00426 0.00000 -0.02201 -0.02194 1.89939 A15 1.88609 -0.00087 0.00000 -0.00806 -0.00848 1.87761 A16 1.89406 0.00493 0.00000 0.02340 0.02338 1.91743 A17 2.19467 -0.00561 0.00000 -0.01494 -0.01498 2.17969 A18 2.19441 0.00069 0.00000 -0.00862 -0.00867 2.18574 A19 1.82299 0.00122 0.00000 0.00679 0.00737 1.83036 A20 1.97922 -0.00737 0.00000 -0.01459 -0.01452 1.96470 A21 1.94154 0.00398 0.00000 0.00771 0.00652 1.94806 A22 1.91819 -0.00149 0.00000 -0.00328 -0.00346 1.91472 A23 1.93405 0.00142 0.00000 0.00101 0.00109 1.93514 A24 1.86885 0.00220 0.00000 0.00231 0.00287 1.87172 A25 1.81780 0.00682 0.00000 0.01432 0.01514 1.83294 A26 2.02388 0.00078 0.00000 0.00004 -0.00056 2.02332 A27 1.84881 -0.00281 0.00000 -0.00481 -0.00470 1.84411 A28 1.92205 -0.00041 0.00000 0.00007 0.00003 1.92208 A29 1.95085 -0.00459 0.00000 -0.00887 -0.00935 1.94150 A30 1.89947 0.00001 0.00000 -0.00106 -0.00095 1.89852 A31 1.93864 -0.01729 0.00000 -0.01391 -0.01398 1.92466 A32 2.17205 -0.00819 0.00000 -0.00835 -0.00832 2.16374 A33 2.17198 0.02541 0.00000 0.02231 0.02235 2.19434 A34 1.76065 0.04102 0.00000 0.03227 0.03247 1.79312 A35 1.95613 -0.01884 0.00000 -0.02185 -0.02201 1.93412 A36 2.16256 -0.00917 0.00000 -0.01460 -0.01454 2.14802 A37 2.16420 0.02806 0.00000 0.03663 0.03670 2.20090 A38 2.15739 0.00445 0.00000 0.03152 0.03138 2.18876 A39 1.73509 0.00029 0.00000 -0.04902 -0.04878 1.68631 A40 1.83848 -0.01218 0.00000 -0.03725 -0.03685 1.80163 A41 1.80259 -0.00183 0.00000 0.01138 0.01153 1.81412 A42 1.87989 0.00566 0.00000 0.02249 0.02211 1.90200 A43 2.06458 0.00451 0.00000 0.02255 0.02083 2.08541 A44 1.81250 -0.00318 0.00000 -0.01664 -0.01640 1.79610 A45 1.78802 -0.00576 0.00000 0.03795 0.03771 1.82573 A46 2.04907 -0.00308 0.00000 -0.04510 -0.04572 2.00335 A47 1.90259 -0.00314 0.00000 -0.00692 -0.00699 1.89560 A48 1.97746 0.00482 0.00000 0.01137 0.01055 1.98801 A49 1.92032 0.00868 0.00000 0.02095 0.02179 1.94211 D1 3.11273 0.00020 0.00000 0.00610 0.00640 3.11912 D2 1.01817 -0.02351 0.00000 -0.06158 -0.06200 0.95617 D3 -1.07046 -0.00260 0.00000 0.00883 0.00883 -1.06164 D4 -0.01230 0.00281 0.00000 -0.00195 -0.00168 -0.01398 D5 -2.10686 -0.02089 0.00000 -0.06963 -0.07007 -2.17693 D6 2.08769 0.00002 0.00000 0.00078 0.00075 2.08845 D7 0.15615 -0.00082 0.00000 0.01680 0.01653 0.17268 D8 -2.99590 -0.00025 0.00000 0.00065 0.00070 -2.99520 D9 -3.00201 -0.00349 0.00000 0.02488 0.02463 -2.97739 D10 0.12913 -0.00293 0.00000 0.00874 0.00879 0.13792 D11 -1.20021 0.00935 0.00000 0.03495 0.03616 -1.16404 D12 2.96834 0.00448 0.00000 0.02450 0.02542 2.99376 D13 0.85968 0.00606 0.00000 0.02938 0.03043 0.89011 D14 3.03698 -0.00441 0.00000 -0.03067 -0.03092 3.00605 D15 0.92234 -0.00928 0.00000 -0.04112 -0.04167 0.88067 D16 -1.18632 -0.00770 0.00000 -0.03624 -0.03666 -1.22298 D17 0.88172 0.00589 0.00000 -0.00997 -0.00984 0.87188 D18 -1.23292 0.00102 0.00000 -0.02041 -0.02058 -1.25350 D19 2.94161 0.00259 0.00000 -0.01554 -0.01557 2.92604 D20 2.32345 0.00544 0.00000 -0.01145 -0.01084 2.31261 D21 0.35225 0.00551 0.00000 -0.00182 -0.00030 0.35195 D22 -1.79332 0.00499 0.00000 0.00857 0.00846 -1.78486 D23 -1.86252 0.00207 0.00000 -0.00170 -0.00201 -1.86452 D24 2.44947 0.00214 0.00000 0.00794 0.00853 2.45800 D25 0.30390 0.00161 0.00000 0.01833 0.01729 0.32120 D26 0.32890 0.00134 0.00000 -0.00771 -0.00848 0.32042 D27 -1.64230 0.00141 0.00000 0.00193 0.00206 -1.64024 D28 2.49532 0.00088 0.00000 0.01232 0.01082 2.50614 D29 -3.12921 -0.00458 0.00000 -0.01112 -0.01095 -3.14016 D30 0.02283 -0.00509 0.00000 0.00507 0.00500 0.02783 D31 -1.00682 0.01440 0.00000 0.02938 0.03008 -0.97674 D32 2.14522 0.01389 0.00000 0.04557 0.04603 2.19124 D33 1.03690 0.00538 0.00000 0.02002 0.02000 1.05689 D34 -2.09425 0.00486 0.00000 0.03621 0.03594 -2.05831 D35 2.80791 -0.01948 0.00000 -0.04113 -0.04108 2.76683 D36 -1.38712 -0.02450 0.00000 -0.04867 -0.04844 -1.43556 D37 0.72063 -0.02395 0.00000 -0.05036 -0.05027 0.67036 D38 -1.28056 0.00775 0.00000 -0.00231 -0.00224 -1.28280 D39 0.80759 0.00272 0.00000 -0.00984 -0.00959 0.79800 D40 2.91534 0.00327 0.00000 -0.01153 -0.01142 2.90392 D41 0.78921 0.00210 0.00000 -0.02652 -0.02650 0.76270 D42 2.87736 -0.00293 0.00000 -0.03405 -0.03386 2.84350 D43 -1.29808 -0.00238 0.00000 -0.03574 -0.03569 -1.33377 D44 2.67746 0.01295 0.00000 -0.02650 -0.02576 2.65171 D45 -1.62562 0.00633 0.00000 -0.02597 -0.02567 -1.65128 D46 0.47971 0.01131 0.00000 0.00283 0.00232 0.48203 D47 0.51226 0.00803 0.00000 -0.01993 -0.01953 0.49273 D48 2.49237 0.00141 0.00000 -0.01940 -0.01944 2.47293 D49 -1.68549 0.00639 0.00000 0.00940 0.00855 -1.67694 D50 -1.52438 0.01126 0.00000 -0.01648 -0.01641 -1.54079 D51 0.45573 0.00464 0.00000 -0.01595 -0.01632 0.43941 D52 2.56105 0.00962 0.00000 0.01285 0.01167 2.57272 D53 0.43091 -0.00439 0.00000 -0.01119 -0.01070 0.42021 D54 2.61211 0.00058 0.00000 -0.00217 -0.00180 2.61031 D55 -1.55743 -0.00277 0.00000 -0.00941 -0.00918 -1.56661 D56 -1.58899 -0.00920 0.00000 -0.02489 -0.02454 -1.61353 D57 0.59221 -0.00423 0.00000 -0.01587 -0.01563 0.57658 D58 2.70586 -0.00758 0.00000 -0.02311 -0.02302 2.68284 D59 2.60236 -0.00956 0.00000 -0.02291 -0.02273 2.57963 D60 -1.49963 -0.00459 0.00000 -0.01389 -0.01382 -1.51345 D61 0.61402 -0.00793 0.00000 -0.02113 -0.02121 0.59282 D62 -0.16315 -0.00173 0.00000 0.00027 0.00018 -0.16297 D63 2.94554 -0.00386 0.00000 0.00254 0.00233 2.94787 D64 1.84740 -0.00893 0.00000 0.03277 0.03267 1.88007 D65 -0.04882 0.00014 0.00000 0.00021 0.00034 -0.04848 D66 -2.19333 -0.01206 0.00000 -0.02953 -0.03006 -2.22338 D67 -1.26130 -0.00604 0.00000 0.03119 0.03119 -1.23011 D68 3.12567 0.00302 0.00000 -0.00137 -0.00114 3.12453 D69 0.98116 -0.00917 0.00000 -0.03111 -0.03154 0.94962 D70 0.30893 0.00323 0.00000 -0.00183 -0.00182 0.30711 D71 -2.85805 0.00629 0.00000 0.00619 0.00594 -2.85210 D72 -2.28909 0.00371 0.00000 0.04465 0.04479 -2.24430 D73 -0.35146 0.00488 0.00000 0.00589 0.00598 -0.34548 D74 1.84617 0.01210 0.00000 0.05052 0.04998 1.89615 D75 0.87791 0.00129 0.00000 0.03749 0.03766 0.91557 D76 2.81554 0.00246 0.00000 -0.00126 -0.00115 2.81439 D77 -1.27002 0.00967 0.00000 0.04337 0.04285 -1.22717 D78 0.54604 0.01245 0.00000 0.02285 0.02262 0.56866 D79 2.45876 0.00522 0.00000 0.01867 0.01843 2.47719 D80 -1.64607 0.01498 0.00000 0.04236 0.04187 -1.60420 D81 -1.68794 0.00815 0.00000 0.00470 0.00455 -1.68340 D82 0.22477 0.00092 0.00000 0.00052 0.00036 0.22513 D83 2.40314 0.01069 0.00000 0.02421 0.02379 2.42693 D84 2.52151 -0.00022 0.00000 -0.04505 -0.04554 2.47597 D85 -1.84896 -0.00745 0.00000 -0.04923 -0.04973 -1.89869 D86 0.32940 0.00231 0.00000 -0.02554 -0.02629 0.30311 Item Value Threshold Converged? Maximum Force 0.086999 0.000450 NO RMS Force 0.016676 0.000300 NO Maximum Displacement 0.193794 0.001800 NO RMS Displacement 0.040880 0.001200 NO Predicted change in Energy=-2.919162D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515720 0.077527 2.723470 2 6 0 0.456871 0.839135 2.110939 3 6 0 0.558214 -1.703393 1.697978 4 6 0 1.504854 -1.328418 2.596759 5 1 0 2.296657 0.569206 3.274302 6 1 0 0.475414 -2.763370 1.535962 7 1 0 0.592125 1.886402 2.313692 8 6 0 -0.871876 -1.161090 2.071784 9 1 0 -1.423699 -1.176669 1.147291 10 1 0 -1.368908 -1.775945 2.801307 11 6 0 -0.804947 0.266593 2.647234 12 1 0 -1.705017 0.804944 2.407470 13 1 0 -0.685257 0.250693 3.716719 14 1 0 2.166080 -1.997212 3.115798 15 6 0 0.620249 -1.641751 -1.315227 16 8 0 -0.496887 -1.043443 -1.957725 17 6 0 -0.739722 0.129509 -1.148175 18 6 0 0.481293 0.460443 -0.291878 19 6 0 1.185149 -0.704708 -0.259976 20 1 0 0.946672 1.348680 -0.675845 21 1 0 2.240184 -0.525617 -0.356595 22 8 0 1.036168 -2.778923 -1.568643 23 8 0 -1.797975 0.766619 -1.184415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440973 0.000000 3 C 2.267185 2.577840 0.000000 4 C 1.411685 2.456130 1.358138 0.000000 5 H 1.074722 2.193420 3.266755 2.164947 0.000000 6 H 3.250094 3.648149 1.075480 2.060127 4.176700 7 H 2.071949 1.075253 3.642373 3.353844 2.358646 8 C 2.767577 2.401667 1.574478 2.439762 3.805204 9 H 3.563360 2.920382 2.123364 3.271147 4.627452 10 H 3.429650 3.263238 2.221801 2.915584 4.377194 11 C 2.329603 1.485800 2.576847 2.807452 3.178795 12 H 3.316947 2.182397 3.452151 3.858799 4.101264 13 H 2.420915 2.056514 3.072457 2.923096 3.031336 14 H 2.209397 3.460637 2.163742 1.074201 2.574622 15 C 4.479828 4.233214 3.014474 4.022976 5.363064 16 O 5.217351 4.583425 3.861727 4.983121 6.146433 17 C 4.481000 3.543618 3.625569 4.603064 5.382494 18 C 3.210761 2.432598 2.940685 3.548510 4.003126 19 C 3.101955 2.921486 2.285608 2.941456 3.917835 20 H 3.673553 2.875015 3.886012 4.264781 4.246611 21 H 3.221093 3.336388 2.904729 3.147618 3.792789 22 O 5.177984 5.192808 3.472178 4.435562 6.021040 23 O 5.169816 3.993614 4.467749 5.440141 6.056827 6 7 8 9 10 6 H 0.000000 7 H 4.715810 0.000000 8 C 2.160925 3.389547 0.000000 9 H 2.505058 3.847914 1.076773 0.000000 10 H 2.444920 4.182846 1.075774 1.760086 0.000000 11 C 3.472021 2.164911 1.540748 2.171564 2.124559 12 H 4.271613 2.540709 2.161504 2.365161 2.632312 13 H 3.897106 2.505141 2.175723 3.030614 2.326504 14 H 2.437464 4.266518 3.319374 4.175503 3.555842 15 C 3.067293 5.061394 3.732200 3.233886 4.573905 16 O 4.013647 5.292914 4.048630 3.243124 4.893400 17 C 4.129152 4.104268 3.471491 2.728203 4.430016 18 C 3.705942 2.972311 3.169754 2.894882 4.241753 19 C 2.822624 3.699905 3.142729 3.001539 4.128221 20 H 4.692881 3.058134 4.141924 3.914061 5.216875 21 H 3.421071 3.957824 3.998221 4.013675 4.955927 22 O 3.154879 6.085635 4.417095 3.999307 5.087909 23 O 5.002957 4.382151 3.895711 3.058318 4.747074 11 12 13 14 15 11 C 0.000000 12 H 1.075841 0.000000 13 H 1.076279 1.749639 0.000000 14 H 3.764488 4.831067 3.680260 0.000000 15 C 4.623209 5.025102 5.532285 4.706371 0.000000 16 O 4.797577 4.891936 5.823194 5.808761 1.420833 17 C 3.798444 3.745747 4.866708 5.581048 2.239371 18 C 3.214089 3.490718 4.180154 4.526680 2.342172 19 C 3.654556 4.212764 4.497257 3.745483 1.520104 20 H 3.909212 4.102918 4.812836 5.201779 3.075392 21 H 4.350105 4.997506 5.074718 3.772082 2.188360 22 O 5.517109 6.013957 6.330635 4.881779 1.237081 23 O 3.989696 3.593293 5.052271 6.468720 3.415430 16 17 18 19 20 16 O 0.000000 17 C 1.445737 0.000000 18 C 2.448174 1.527626 0.000000 19 C 2.413781 2.278144 1.361620 0.000000 20 H 3.073977 2.133870 1.073766 2.108606 0.000000 21 H 3.212992 3.152083 2.017474 1.074480 2.299583 22 O 2.348091 3.433591 3.525835 2.457066 4.224003 23 O 2.359484 1.235769 2.466867 3.452307 2.851408 21 22 23 21 H 0.000000 22 O 2.827738 0.000000 23 O 4.319941 4.555312 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 2.484324 -0.419100 -0.927228 2 6 0 1.850776 0.864848 -0.764444 3 6 0 1.050291 -1.108975 0.687625 4 6 0 2.130675 -1.469080 -0.052398 5 1 0 3.219353 -0.574122 -1.695816 6 1 0 0.707562 -1.850021 1.387657 7 1 0 2.239089 1.560905 -1.486170 8 6 0 1.286736 0.229704 1.481987 9 1 0 0.299356 0.602271 1.695795 10 1 0 1.823032 0.074883 2.401611 11 6 0 2.089940 1.248549 0.650891 12 1 0 1.807586 2.251018 0.920644 13 1 0 3.148264 1.132428 0.808507 14 1 0 2.628043 -2.419812 -0.000983 15 6 0 -1.868384 -1.031173 -0.062266 16 8 0 -2.566497 0.168614 0.240913 17 6 0 -1.623244 1.193109 -0.147466 18 6 0 -0.549967 0.620714 -1.071631 19 6 0 -0.601800 -0.720627 -0.843318 20 1 0 -0.709687 0.994192 -2.065602 21 1 0 -0.507440 -1.275789 -1.758413 22 8 0 -2.237396 -2.155596 0.298112 23 8 0 -1.715011 2.369011 0.221257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2547829 0.7084711 0.5576400 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 787.3334003669 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.30D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.002911 0.005065 -0.008703 Ang= -1.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.567340036 A.U. after 15 cycles NFock= 15 Conv=0.25D-08 -V/T= 2.0093 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 0.003776306 -0.014778727 -0.012670007 2 6 0.029590265 0.012991185 0.026728524 3 6 -0.049189502 -0.039611172 -0.008518263 4 6 0.022056259 0.058595298 0.018207952 5 1 0.010155058 0.007145276 -0.001213435 6 1 0.004052001 -0.010458136 -0.015533190 7 1 -0.001065801 0.014526766 -0.011275437 8 6 0.019668084 0.016785280 -0.021073648 9 1 -0.015131202 0.001632834 -0.006503639 10 1 0.000313534 -0.018288653 0.002797952 11 6 -0.011111322 -0.018329134 -0.028871685 12 1 -0.008985383 0.008799360 -0.004672775 13 1 -0.006270040 -0.001218908 0.012746695 14 1 0.013060785 -0.002676335 -0.002708227 15 6 0.021800386 -0.051890208 0.001270039 16 8 0.012498200 0.011442529 0.040828778 17 6 -0.054940598 0.040693178 0.006049232 18 6 -0.040096243 0.012086519 -0.005356501 19 6 0.007192425 -0.042247465 -0.011990457 20 1 0.003645614 0.016810568 0.013924573 21 1 0.015914455 -0.020305951 0.016501657 22 8 -0.024785842 0.054299385 0.001198070 23 8 0.047852563 -0.036003490 -0.009866209 ------------------------------------------------------------------- Cartesian Forces: Max 0.058595298 RMS 0.023215978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059259932 RMS 0.012515462 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04406 -0.01009 0.00297 0.00442 0.00565 Eigenvalues --- 0.00888 0.01245 0.01366 0.01535 0.01743 Eigenvalues --- 0.02110 0.02286 0.02668 0.03015 0.03117 Eigenvalues --- 0.03291 0.03380 0.03577 0.03762 0.03877 Eigenvalues --- 0.04119 0.04241 0.04412 0.04839 0.05099 Eigenvalues --- 0.05896 0.06130 0.06426 0.06942 0.07810 Eigenvalues --- 0.08665 0.09031 0.09300 0.10595 0.11127 Eigenvalues --- 0.11665 0.14003 0.16529 0.18619 0.19213 Eigenvalues --- 0.20136 0.21300 0.22090 0.24288 0.24634 Eigenvalues --- 0.25738 0.27583 0.33840 0.35632 0.38372 Eigenvalues --- 0.38989 0.39155 0.39211 0.39293 0.39410 Eigenvalues --- 0.39467 0.39546 0.39744 0.39897 0.52275 Eigenvalues --- 0.54893 0.60708 0.61845 Eigenvectors required to have negative eigenvalues: R6 R10 D85 R1 D5 1 0.64600 0.60534 -0.11494 -0.10682 -0.10537 D32 D74 D2 R2 D37 1 0.08880 0.08754 -0.08693 0.08562 -0.08157 RFO step: Lambda0=1.145770689D-02 Lambda=-8.11409587D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.04293493 RMS(Int)= 0.00124101 Iteration 2 RMS(Cart)= 0.00152503 RMS(Int)= 0.00055328 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00055328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72304 0.00528 0.00000 -0.03549 -0.03553 2.68751 R2 2.66770 -0.00230 0.00000 0.00245 0.00255 2.67025 R3 2.03093 0.01002 0.00000 0.00738 0.00738 2.03831 R4 2.03193 0.01189 0.00000 0.00790 0.00790 2.03983 R5 2.80775 0.02168 0.00000 0.01266 0.01369 2.82145 R6 4.59694 -0.02205 0.00000 0.20857 0.20871 4.80565 R7 2.56651 0.05079 0.00000 0.02558 0.02580 2.59231 R8 2.03236 0.01234 0.00000 0.00821 0.00821 2.04057 R9 2.97533 -0.00642 0.00000 -0.02055 -0.02117 2.95417 R10 4.31917 -0.03187 0.00000 -0.10673 -0.10734 4.21183 R11 2.02995 0.00840 0.00000 0.00677 0.00677 2.03672 R12 2.03481 0.01332 0.00000 0.01071 0.01071 2.04552 R13 2.03292 0.01220 0.00000 0.00934 0.00934 2.04226 R14 2.91159 0.01142 0.00000 0.00792 0.00815 2.91974 R15 2.03305 0.01297 0.00000 0.00904 0.00904 2.04209 R16 2.03387 0.01198 0.00000 0.01067 0.01067 2.04455 R17 2.68499 -0.01144 0.00000 -0.02383 -0.02372 2.66126 R18 2.87258 -0.01958 0.00000 -0.00715 -0.00721 2.86537 R19 2.33774 -0.05849 0.00000 -0.02683 -0.02683 2.31092 R20 2.73205 -0.01751 0.00000 -0.01244 -0.01227 2.71977 R21 2.88679 -0.01257 0.00000 -0.02205 -0.02214 2.86465 R22 2.33526 -0.05926 0.00000 -0.02800 -0.02800 2.30727 R23 2.57309 0.04976 0.00000 0.01599 0.01564 2.58873 R24 2.02912 0.01051 0.00000 0.00544 0.00544 2.03456 R25 2.03047 0.01076 0.00000 0.00642 0.00642 2.03689 A1 2.07439 0.00236 0.00000 0.00007 -0.00027 2.07412 A2 2.10600 -0.00345 0.00000 0.00183 0.00197 2.10797 A3 2.10277 0.00108 0.00000 -0.00181 -0.00167 2.10109 A4 1.92005 -0.00100 0.00000 0.02307 0.02196 1.94201 A5 1.84102 0.01289 0.00000 0.04628 0.04392 1.88494 A6 1.90733 -0.00122 0.00000 -0.03675 -0.03616 1.87117 A7 1.99773 0.01074 0.00000 0.02727 0.02550 2.02322 A8 1.91411 -0.00073 0.00000 0.00927 0.00961 1.92372 A9 1.88080 -0.02097 0.00000 -0.07288 -0.07189 1.80891 A10 2.01028 0.01313 0.00000 0.01323 0.01246 2.02274 A11 1.96155 0.00743 0.00000 0.01978 0.01874 1.98028 A12 1.82873 -0.01707 0.00000 -0.01622 -0.01535 1.81337 A13 1.88106 0.00066 0.00000 0.01472 0.01485 1.89590 A14 1.89939 -0.00361 0.00000 -0.02488 -0.02485 1.87455 A15 1.87761 -0.00225 0.00000 -0.01123 -0.01155 1.86606 A16 1.91743 0.00499 0.00000 0.02536 0.02534 1.94278 A17 2.17969 -0.00470 0.00000 -0.01484 -0.01490 2.16478 A18 2.18574 -0.00030 0.00000 -0.01100 -0.01108 2.17466 A19 1.83036 0.00201 0.00000 0.00947 0.01014 1.84050 A20 1.96470 -0.00646 0.00000 -0.01527 -0.01522 1.94948 A21 1.94806 0.00271 0.00000 0.00678 0.00551 1.95356 A22 1.91472 -0.00169 0.00000 -0.00540 -0.00558 1.90915 A23 1.93514 0.00072 0.00000 -0.00035 -0.00026 1.93488 A24 1.87172 0.00257 0.00000 0.00441 0.00500 1.87671 A25 1.83294 0.00600 0.00000 0.01729 0.01811 1.85105 A26 2.02332 -0.00011 0.00000 -0.00280 -0.00347 2.01984 A27 1.84411 -0.00198 0.00000 -0.00473 -0.00457 1.83954 A28 1.92208 0.00008 0.00000 0.00053 0.00055 1.92263 A29 1.94150 -0.00420 0.00000 -0.00946 -0.00999 1.93151 A30 1.89852 -0.00003 0.00000 -0.00127 -0.00118 1.89734 A31 1.92466 -0.01322 0.00000 -0.01173 -0.01182 1.91284 A32 2.16374 -0.00653 0.00000 -0.00732 -0.00728 2.15645 A33 2.19434 0.01968 0.00000 0.01904 0.01909 2.21343 A34 1.79312 0.03128 0.00000 0.02835 0.02848 1.82160 A35 1.93412 -0.01431 0.00000 -0.01838 -0.01854 1.91558 A36 2.14802 -0.00722 0.00000 -0.01306 -0.01299 2.13503 A37 2.20090 0.02156 0.00000 0.03156 0.03163 2.23253 A38 2.18876 0.00291 0.00000 0.02998 0.02980 2.21856 A39 1.68631 0.00050 0.00000 -0.04717 -0.04694 1.63937 A40 1.80163 -0.01069 0.00000 -0.04154 -0.04100 1.76063 A41 1.81412 -0.00115 0.00000 0.01161 0.01173 1.82585 A42 1.90200 0.00539 0.00000 0.02485 0.02442 1.92642 A43 2.08541 0.00344 0.00000 0.02117 0.01929 2.10470 A44 1.79610 -0.00333 0.00000 -0.01956 -0.01932 1.77677 A45 1.82573 -0.00402 0.00000 0.04020 0.03993 1.86565 A46 2.00335 -0.00385 0.00000 -0.05088 -0.05151 1.95185 A47 1.89560 -0.00238 0.00000 -0.00718 -0.00719 1.88841 A48 1.98801 0.00450 0.00000 0.01243 0.01139 1.99940 A49 1.94211 0.00760 0.00000 0.02497 0.02583 1.96794 D1 3.11912 0.00062 0.00000 0.00948 0.00988 3.12900 D2 0.95617 -0.01988 0.00000 -0.06585 -0.06633 0.88984 D3 -1.06164 -0.00167 0.00000 0.01212 0.01212 -1.04952 D4 -0.01398 0.00204 0.00000 -0.00197 -0.00161 -0.01559 D5 -2.17693 -0.01846 0.00000 -0.07730 -0.07783 -2.25476 D6 2.08845 -0.00025 0.00000 0.00067 0.00062 2.08907 D7 0.17268 -0.00061 0.00000 0.01632 0.01603 0.18871 D8 -2.99520 -0.00085 0.00000 -0.00305 -0.00301 -2.99821 D9 -2.97739 -0.00205 0.00000 0.02776 0.02749 -2.94989 D10 0.13792 -0.00229 0.00000 0.00839 0.00845 0.14638 D11 -1.16404 0.00969 0.00000 0.04207 0.04334 -1.12070 D12 2.99376 0.00523 0.00000 0.03035 0.03132 3.02508 D13 0.89011 0.00678 0.00000 0.03713 0.03822 0.92833 D14 3.00605 -0.00448 0.00000 -0.03539 -0.03554 2.97051 D15 0.88067 -0.00893 0.00000 -0.04710 -0.04757 0.83310 D16 -1.22298 -0.00738 0.00000 -0.04032 -0.04067 -1.26365 D17 0.87188 0.00483 0.00000 -0.01151 -0.01136 0.86052 D18 -1.25350 0.00037 0.00000 -0.02322 -0.02339 -1.27689 D19 2.92604 0.00193 0.00000 -0.01644 -0.01649 2.90955 D20 2.31261 0.00481 0.00000 -0.00870 -0.00795 2.30466 D21 0.35195 0.00468 0.00000 0.00224 0.00387 0.35582 D22 -1.78486 0.00390 0.00000 0.00818 0.00818 -1.77667 D23 -1.86452 0.00237 0.00000 0.00249 0.00223 -1.86230 D24 2.45800 0.00224 0.00000 0.01343 0.01405 2.47205 D25 0.32120 0.00145 0.00000 0.01938 0.01836 0.33956 D26 0.32042 0.00133 0.00000 -0.00600 -0.00688 0.31354 D27 -1.64024 0.00120 0.00000 0.00494 0.00494 -1.63530 D28 2.50614 0.00042 0.00000 0.01089 0.00925 2.51539 D29 -3.14016 -0.00449 0.00000 -0.01290 -0.01265 3.13038 D30 0.02783 -0.00417 0.00000 0.00662 0.00659 0.03442 D31 -0.97674 0.01337 0.00000 0.03476 0.03543 -0.94131 D32 2.19124 0.01369 0.00000 0.05429 0.05466 2.24591 D33 1.05689 0.00430 0.00000 0.02168 0.02173 1.07862 D34 -2.05831 0.00462 0.00000 0.04120 0.04096 -2.01735 D35 2.76683 -0.01645 0.00000 -0.04340 -0.04332 2.72351 D36 -1.43556 -0.02071 0.00000 -0.05220 -0.05195 -1.48751 D37 0.67036 -0.02000 0.00000 -0.05242 -0.05233 0.61803 D38 -1.28280 0.00659 0.00000 -0.00036 -0.00023 -1.28302 D39 0.79800 0.00233 0.00000 -0.00916 -0.00886 0.78914 D40 2.90392 0.00304 0.00000 -0.00938 -0.00924 2.89468 D41 0.76270 0.00152 0.00000 -0.02773 -0.02774 0.73496 D42 2.84350 -0.00273 0.00000 -0.03653 -0.03637 2.80713 D43 -1.33377 -0.00203 0.00000 -0.03675 -0.03676 -1.37052 D44 2.65171 0.01037 0.00000 -0.02363 -0.02277 2.62893 D45 -1.65128 0.00503 0.00000 -0.02440 -0.02404 -1.67532 D46 0.48203 0.00940 0.00000 0.00497 0.00438 0.48641 D47 0.49273 0.00673 0.00000 -0.01631 -0.01580 0.47693 D48 2.47293 0.00139 0.00000 -0.01708 -0.01707 2.45586 D49 -1.67694 0.00577 0.00000 0.01229 0.01135 -1.66559 D50 -1.54079 0.00906 0.00000 -0.01458 -0.01449 -1.55527 D51 0.43941 0.00372 0.00000 -0.01535 -0.01575 0.42365 D52 2.57272 0.00809 0.00000 0.01402 0.01266 2.58538 D53 0.42021 -0.00316 0.00000 -0.01156 -0.01100 0.40920 D54 2.61031 0.00060 0.00000 -0.00356 -0.00312 2.60719 D55 -1.56661 -0.00214 0.00000 -0.01102 -0.01073 -1.57734 D56 -1.61353 -0.00780 0.00000 -0.02736 -0.02697 -1.64050 D57 0.57658 -0.00405 0.00000 -0.01936 -0.01909 0.55749 D58 2.68284 -0.00679 0.00000 -0.02682 -0.02670 2.65614 D59 2.57963 -0.00775 0.00000 -0.02332 -0.02312 2.55651 D60 -1.51345 -0.00399 0.00000 -0.01532 -0.01524 -1.52869 D61 0.59282 -0.00673 0.00000 -0.02278 -0.02285 0.56997 D62 -0.16297 -0.00082 0.00000 0.00452 0.00444 -0.15853 D63 2.94787 -0.00275 0.00000 0.00457 0.00440 2.95228 D64 1.88007 -0.00701 0.00000 0.03213 0.03204 1.91211 D65 -0.04848 -0.00015 0.00000 -0.00146 -0.00130 -0.04978 D66 -2.22338 -0.01147 0.00000 -0.03745 -0.03801 -2.26140 D67 -1.23011 -0.00445 0.00000 0.03266 0.03268 -1.19744 D68 3.12453 0.00241 0.00000 -0.00093 -0.00067 3.12386 D69 0.94962 -0.00891 0.00000 -0.03692 -0.03738 0.91225 D70 0.30711 0.00172 0.00000 -0.00691 -0.00690 0.30021 D71 -2.85210 0.00408 0.00000 0.00072 0.00047 -2.85163 D72 -2.24430 0.00316 0.00000 0.04709 0.04723 -2.19707 D73 -0.34548 0.00433 0.00000 0.00933 0.00935 -0.33613 D74 1.89615 0.01095 0.00000 0.05700 0.05648 1.95263 D75 0.91557 0.00109 0.00000 0.03974 0.03993 0.95550 D76 2.81439 0.00226 0.00000 0.00199 0.00205 2.81644 D77 -1.22717 0.00888 0.00000 0.04966 0.04918 -1.17799 D78 0.56866 0.00987 0.00000 0.02285 0.02265 0.59131 D79 2.47719 0.00337 0.00000 0.01601 0.01577 2.49296 D80 -1.60420 0.01275 0.00000 0.04425 0.04372 -1.56048 D81 -1.68340 0.00689 0.00000 0.00567 0.00556 -1.67783 D82 0.22513 0.00040 0.00000 -0.00117 -0.00132 0.22381 D83 2.42693 0.00977 0.00000 0.02706 0.02663 2.45356 D84 2.47597 -0.00146 0.00000 -0.05007 -0.05051 2.42546 D85 -1.89869 -0.00795 0.00000 -0.05691 -0.05739 -1.95608 D86 0.30311 0.00142 0.00000 -0.02867 -0.02944 0.27367 Item Value Threshold Converged? Maximum Force 0.059260 0.000450 NO RMS Force 0.012515 0.000300 NO Maximum Displacement 0.173630 0.001800 NO RMS Displacement 0.043181 0.001200 NO Predicted change in Energy=-2.401185D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542530 0.094807 2.733965 2 6 0 0.475844 0.865238 2.194349 3 6 0 0.551977 -1.690179 1.675585 4 6 0 1.522754 -1.308110 2.566331 5 1 0 2.355441 0.569973 3.260115 6 1 0 0.478998 -2.750289 1.483589 7 1 0 0.607252 1.916127 2.403015 8 6 0 -0.869932 -1.148677 2.034452 9 1 0 -1.417066 -1.133863 1.100587 10 1 0 -1.377482 -1.793844 2.737374 11 6 0 -0.809062 0.263255 2.658912 12 1 0 -1.703097 0.818145 2.412839 13 1 0 -0.724469 0.201218 3.735741 14 1 0 2.213786 -1.982603 3.045029 15 6 0 0.605794 -1.669480 -1.264783 16 8 0 -0.486045 -1.075553 -1.926893 17 6 0 -0.747604 0.125383 -1.178056 18 6 0 0.453030 0.463824 -0.316709 19 6 0 1.158061 -0.707579 -0.230913 20 1 0 0.926564 1.363650 -0.670601 21 1 0 2.224134 -0.557320 -0.283187 22 8 0 0.997707 -2.805316 -1.492218 23 8 0 -1.797756 0.740407 -1.276297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422170 0.000000 3 C 2.299465 2.608653 0.000000 4 C 1.413035 2.440867 1.371791 0.000000 5 H 1.078629 2.180808 3.297196 2.168387 0.000000 6 H 3.284678 3.684729 1.079825 2.083660 4.207282 7 H 2.074001 1.079434 3.679355 3.355670 2.367048 8 C 2.802775 2.427455 1.563277 2.456270 3.854743 9 H 3.596770 2.962402 2.125380 3.289575 4.668878 10 H 3.477568 3.286398 2.204757 2.945600 4.449225 11 C 2.358812 1.493046 2.575900 2.813383 3.235676 12 H 3.340723 2.190374 3.452621 3.866605 4.153456 13 H 2.480759 2.063387 3.074238 2.948830 3.138160 14 H 2.205217 3.443008 2.173131 1.077784 2.565536 15 C 4.469917 4.290370 2.940933 3.955861 5.343324 16 O 5.216173 4.655807 3.799093 4.927314 6.138962 17 C 4.533162 3.662967 3.623320 4.607588 5.433591 18 C 3.260336 2.543042 2.935771 3.549081 4.052667 19 C 3.095503 2.970029 2.228806 2.884131 3.905526 20 H 3.685165 2.942703 3.869209 4.239277 4.257011 21 H 3.161179 3.349384 2.813586 3.029088 3.720621 22 O 5.154432 5.228392 3.387800 4.357651 5.985039 23 O 5.258945 4.150930 4.488051 5.476130 6.152815 6 7 8 9 10 6 H 0.000000 7 H 4.757860 0.000000 8 C 2.165230 3.422125 0.000000 9 H 2.520829 3.885437 1.082440 0.000000 10 H 2.435833 4.220764 1.080715 1.765280 0.000000 11 C 3.481656 2.191670 1.545059 2.179445 2.135629 12 H 4.284713 2.558002 2.169269 2.369420 2.652137 13 H 3.902808 2.547657 2.176640 3.034166 2.324528 14 H 2.457016 4.265353 3.350525 4.205271 3.609361 15 C 2.955972 5.129261 3.651569 3.158136 4.468345 16 O 3.920132 5.375273 3.980575 3.167939 4.802707 17 C 4.105898 4.226875 3.458093 2.688140 4.405766 18 C 3.684056 3.087048 3.142984 2.838765 4.216072 19 C 2.751964 3.758298 3.072329 2.930169 4.052120 20 H 4.665334 3.139156 4.105667 3.855811 5.185816 21 H 3.313021 3.993485 3.910806 3.937711 4.860495 22 O 3.021178 6.133296 4.320872 3.917592 4.955205 23 O 4.998553 4.550134 3.923080 3.050801 4.765355 11 12 13 14 15 11 C 0.000000 12 H 1.080626 0.000000 13 H 1.081927 1.757378 0.000000 14 H 3.785575 4.856524 3.725521 0.000000 15 C 4.597027 5.004414 5.502213 4.610657 0.000000 16 O 4.788147 4.888823 5.809683 5.729908 1.408280 17 C 3.839936 3.779870 4.914437 5.572064 2.249609 18 C 3.238429 3.496407 4.228216 4.515147 2.339480 19 C 3.628110 4.183717 4.483768 3.670427 1.516291 20 H 3.912662 4.089046 4.846958 5.163357 3.107382 21 H 4.304598 4.958185 5.041966 3.620575 2.195326 22 O 5.469225 5.972712 6.271897 4.768891 1.222885 23 O 4.085469 3.691169 5.153949 6.494699 3.403636 16 17 18 19 20 16 O 0.000000 17 C 1.439242 0.000000 18 C 2.417486 1.515910 0.000000 19 C 2.390573 2.285272 1.369896 0.000000 20 H 3.086008 2.143281 1.076643 2.130002 0.000000 21 H 3.211761 3.177751 2.044668 1.077878 2.350298 22 O 2.320031 3.425465 3.516500 2.452979 4.249753 23 O 2.332718 1.220953 2.462386 3.453455 2.859584 21 22 23 21 H 0.000000 22 O 2.831849 0.000000 23 O 4.341194 4.520331 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 2.519514 -0.389907 -0.921464 2 6 0 1.941977 0.896832 -0.738920 3 6 0 1.026005 -1.091216 0.680140 4 6 0 2.119965 -1.443497 -0.068834 5 1 0 3.247969 -0.562832 -1.697925 6 1 0 0.650760 -1.848682 1.352046 7 1 0 2.341825 1.609173 -1.444519 8 6 0 1.222579 0.235556 1.483178 9 1 0 0.224877 0.616903 1.658794 10 1 0 1.711581 0.060271 2.430858 11 6 0 2.074322 1.261608 0.702819 12 1 0 1.775430 2.267315 0.961603 13 1 0 3.124286 1.141160 0.934405 14 1 0 2.590345 -2.412967 -0.046712 15 6 0 -1.817260 -1.059969 -0.070832 16 8 0 -2.547413 0.110619 0.211754 17 6 0 -1.664854 1.182391 -0.167470 18 6 0 -0.567575 0.648607 -1.066936 19 6 0 -0.559081 -0.701929 -0.837600 20 1 0 -0.681006 1.034028 -2.065808 21 1 0 -0.403378 -1.276427 -1.736227 22 8 0 -2.160382 -2.175403 0.294573 23 8 0 -1.836735 2.332433 0.204798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2599086 0.7078373 0.5579191 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 788.3030747631 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.30D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.003398 0.006096 -0.008139 Ang= -1.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.591097873 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0093 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 0.003027156 -0.012784144 -0.010178589 2 6 0.021594623 0.011598313 0.029822264 3 6 -0.036118192 -0.032680481 -0.002241837 4 6 0.013684508 0.045363995 0.012734995 5 1 0.008173193 0.005194135 -0.002886753 6 1 0.004616324 -0.006773170 -0.012555773 7 1 -0.002654912 0.010984862 -0.010641794 8 6 0.015990104 0.015846595 -0.017961222 9 1 -0.012308934 0.001710217 -0.003563371 10 1 0.000646921 -0.014401101 0.000632340 11 6 -0.007278868 -0.014749770 -0.026622724 12 1 -0.005654264 0.007036822 -0.003514951 13 1 -0.005971326 -0.001140351 0.009031420 14 1 0.011000874 -0.001435957 -0.004586787 15 6 0.012791496 -0.034504239 0.003947514 16 8 0.006160278 0.007783623 0.031280114 17 6 -0.036976846 0.026975825 0.004003064 18 6 -0.026839138 0.006451117 -0.009594323 19 6 0.006767716 -0.029614142 -0.008845177 20 1 0.002141119 0.013604966 0.014768019 21 1 0.010711869 -0.017573739 0.015599720 22 8 -0.015080595 0.035628578 -0.001810779 23 8 0.031576897 -0.022521954 -0.006815371 ------------------------------------------------------------------- Cartesian Forces: Max 0.045363995 RMS 0.017109256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037960339 RMS 0.009204773 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04330 -0.00772 0.00303 0.00445 0.00560 Eigenvalues --- 0.00910 0.01244 0.01359 0.01539 0.01743 Eigenvalues --- 0.02108 0.02287 0.02675 0.03009 0.03124 Eigenvalues --- 0.03286 0.03377 0.03569 0.03751 0.03877 Eigenvalues --- 0.04116 0.04243 0.04404 0.04819 0.05089 Eigenvalues --- 0.05890 0.06108 0.06417 0.06918 0.07779 Eigenvalues --- 0.08628 0.09028 0.09266 0.10577 0.11120 Eigenvalues --- 0.11655 0.13978 0.16517 0.18595 0.19211 Eigenvalues --- 0.20140 0.21309 0.22097 0.24283 0.24624 Eigenvalues --- 0.25729 0.27653 0.33812 0.35626 0.38372 Eigenvalues --- 0.38989 0.39155 0.39211 0.39294 0.39410 Eigenvalues --- 0.39466 0.39543 0.39744 0.39893 0.52158 Eigenvalues --- 0.54863 0.60707 0.62157 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D5 R1 1 -0.62797 -0.62449 0.11598 0.10416 0.10012 D32 D2 R2 D74 D37 1 -0.09059 0.08833 -0.08667 -0.08584 0.08298 RFO step: Lambda0=7.278392172D-03 Lambda=-6.00702894D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.04496338 RMS(Int)= 0.00118471 Iteration 2 RMS(Cart)= 0.00141804 RMS(Int)= 0.00056759 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00056759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68751 0.00461 0.00000 -0.02842 -0.02838 2.65913 R2 2.67025 -0.00224 0.00000 0.00231 0.00248 2.67273 R3 2.03831 0.00704 0.00000 0.00582 0.00582 2.04413 R4 2.03983 0.00832 0.00000 0.00586 0.00586 2.04569 R5 2.82145 0.01533 0.00000 0.00880 0.00976 2.83121 R6 4.80565 -0.01669 0.00000 0.20545 0.20549 5.01115 R7 2.59231 0.03565 0.00000 0.02109 0.02129 2.61360 R8 2.04057 0.00857 0.00000 0.00605 0.00605 2.04663 R9 2.95417 -0.00491 0.00000 -0.01685 -0.01742 2.93674 R10 4.21183 -0.02746 0.00000 -0.12656 -0.12709 4.08474 R11 2.03672 0.00591 0.00000 0.00548 0.00548 2.04219 R12 2.04552 0.00932 0.00000 0.00840 0.00840 2.05391 R13 2.04226 0.00870 0.00000 0.00775 0.00775 2.05001 R14 2.91974 0.00779 0.00000 0.00457 0.00478 2.92452 R15 2.04209 0.00909 0.00000 0.00712 0.00712 2.04921 R16 2.04455 0.00858 0.00000 0.00936 0.00936 2.05391 R17 2.66126 -0.00755 0.00000 -0.01895 -0.01883 2.64243 R18 2.86537 -0.01373 0.00000 -0.00344 -0.00347 2.86190 R19 2.31092 -0.03758 0.00000 -0.01424 -0.01424 2.29668 R20 2.71977 -0.01240 0.00000 -0.00822 -0.00807 2.71170 R21 2.86465 -0.00878 0.00000 -0.01928 -0.01938 2.84528 R22 2.30727 -0.03796 0.00000 -0.01456 -0.01456 2.29271 R23 2.58873 0.03615 0.00000 0.01395 0.01354 2.60227 R24 2.03456 0.00746 0.00000 0.00385 0.00385 2.03841 R25 2.03689 0.00739 0.00000 0.00433 0.00433 2.04122 A1 2.07412 0.00124 0.00000 0.00008 -0.00018 2.07394 A2 2.10797 -0.00225 0.00000 0.00141 0.00150 2.10947 A3 2.10109 0.00102 0.00000 -0.00153 -0.00143 2.09966 A4 1.94201 -0.00010 0.00000 0.02573 0.02459 1.96661 A5 1.88494 0.00990 0.00000 0.04251 0.03984 1.92478 A6 1.87117 -0.00188 0.00000 -0.04233 -0.04168 1.82949 A7 2.02322 0.00769 0.00000 0.02417 0.02226 2.04548 A8 1.92372 -0.00058 0.00000 0.00951 0.00980 1.93352 A9 1.80891 -0.01657 0.00000 -0.07097 -0.06992 1.73899 A10 2.02274 0.00948 0.00000 0.01119 0.01046 2.03320 A11 1.98028 0.00596 0.00000 0.01759 0.01644 1.99672 A12 1.81337 -0.01308 0.00000 -0.01488 -0.01406 1.79931 A13 1.89590 0.00135 0.00000 0.01703 0.01712 1.91302 A14 1.87455 -0.00311 0.00000 -0.02741 -0.02744 1.84711 A15 1.86606 -0.00287 0.00000 -0.01050 -0.01062 1.85544 A16 1.94278 0.00454 0.00000 0.02501 0.02496 1.96774 A17 2.16478 -0.00367 0.00000 -0.01336 -0.01343 2.15135 A18 2.17466 -0.00090 0.00000 -0.01257 -0.01264 2.16202 A19 1.84050 0.00245 0.00000 0.01141 0.01209 1.85259 A20 1.94948 -0.00541 0.00000 -0.01483 -0.01482 1.93466 A21 1.95356 0.00187 0.00000 0.00612 0.00492 1.95848 A22 1.90915 -0.00171 0.00000 -0.00635 -0.00650 1.90264 A23 1.93488 0.00009 0.00000 -0.00243 -0.00233 1.93255 A24 1.87671 0.00253 0.00000 0.00552 0.00605 1.88276 A25 1.85105 0.00510 0.00000 0.01935 0.02015 1.87120 A26 2.01984 -0.00076 0.00000 -0.00508 -0.00579 2.01405 A27 1.83954 -0.00129 0.00000 -0.00455 -0.00437 1.83517 A28 1.92263 0.00045 0.00000 0.00107 0.00113 1.92376 A29 1.93151 -0.00364 0.00000 -0.00885 -0.00939 1.92212 A30 1.89734 -0.00012 0.00000 -0.00244 -0.00236 1.89498 A31 1.91284 -0.00962 0.00000 -0.00858 -0.00869 1.90415 A32 2.15645 -0.00487 0.00000 -0.00524 -0.00519 2.15127 A33 2.21343 0.01442 0.00000 0.01374 0.01380 2.22723 A34 1.82160 0.02289 0.00000 0.02301 0.02308 1.84469 A35 1.91558 -0.01021 0.00000 -0.01360 -0.01382 1.90176 A36 2.13503 -0.00542 0.00000 -0.01134 -0.01124 2.12379 A37 2.23253 0.01564 0.00000 0.02499 0.02509 2.25762 A38 2.21856 0.00171 0.00000 0.03155 0.03135 2.24991 A39 1.63937 0.00077 0.00000 -0.04475 -0.04458 1.59479 A40 1.76063 -0.00919 0.00000 -0.04706 -0.04643 1.71419 A41 1.82585 -0.00087 0.00000 0.01091 0.01108 1.83693 A42 1.92642 0.00494 0.00000 0.02637 0.02596 1.95238 A43 2.10470 0.00262 0.00000 0.01912 0.01707 2.12177 A44 1.77677 -0.00311 0.00000 -0.01938 -0.01911 1.75767 A45 1.86565 -0.00283 0.00000 0.03998 0.03968 1.90533 A46 1.95185 -0.00411 0.00000 -0.05251 -0.05306 1.89878 A47 1.88841 -0.00174 0.00000 -0.00707 -0.00707 1.88134 A48 1.99940 0.00384 0.00000 0.01105 0.01000 2.00940 A49 1.96794 0.00656 0.00000 0.02622 0.02700 1.99493 D1 3.12900 0.00092 0.00000 0.01336 0.01386 -3.14032 D2 0.88984 -0.01639 0.00000 -0.06844 -0.06897 0.82087 D3 -1.04952 -0.00105 0.00000 0.01330 0.01329 -1.03623 D4 -0.01559 0.00144 0.00000 0.00028 0.00072 -0.01487 D5 -2.25476 -0.01588 0.00000 -0.08152 -0.08212 -2.33687 D6 2.08907 -0.00053 0.00000 0.00022 0.00014 2.08921 D7 0.18871 -0.00038 0.00000 0.01702 0.01670 0.20541 D8 -2.99821 -0.00120 0.00000 -0.00484 -0.00485 -3.00305 D9 -2.94989 -0.00089 0.00000 0.03004 0.02977 -2.92013 D10 0.14638 -0.00171 0.00000 0.00818 0.00822 0.15460 D11 -1.12070 0.00950 0.00000 0.04792 0.04912 -1.07158 D12 3.02508 0.00557 0.00000 0.03524 0.03616 3.06124 D13 0.92833 0.00710 0.00000 0.04462 0.04563 0.97396 D14 2.97051 -0.00433 0.00000 -0.03991 -0.03996 2.93055 D15 0.83310 -0.00826 0.00000 -0.05259 -0.05293 0.78017 D16 -1.26365 -0.00674 0.00000 -0.04321 -0.04346 -1.30710 D17 0.86052 0.00378 0.00000 -0.01517 -0.01504 0.84548 D18 -1.27689 -0.00015 0.00000 -0.02785 -0.02800 -1.30489 D19 2.90955 0.00137 0.00000 -0.01847 -0.01853 2.89101 D20 2.30466 0.00418 0.00000 -0.00586 -0.00506 2.29960 D21 0.35582 0.00403 0.00000 0.00571 0.00743 0.36325 D22 -1.77667 0.00296 0.00000 0.00746 0.00750 -1.76917 D23 -1.86230 0.00256 0.00000 0.00481 0.00459 -1.85771 D24 2.47205 0.00240 0.00000 0.01638 0.01708 2.48912 D25 0.33956 0.00133 0.00000 0.01814 0.01715 0.35670 D26 0.31354 0.00125 0.00000 -0.00468 -0.00569 0.30785 D27 -1.63530 0.00110 0.00000 0.00689 0.00680 -1.62850 D28 2.51539 0.00002 0.00000 0.00865 0.00687 2.52226 D29 3.13038 -0.00403 0.00000 -0.01279 -0.01248 3.11790 D30 0.03442 -0.00312 0.00000 0.00924 0.00924 0.04365 D31 -0.94131 0.01201 0.00000 0.03806 0.03858 -0.90273 D32 2.24591 0.01292 0.00000 0.06008 0.06030 2.30620 D33 1.07862 0.00361 0.00000 0.02511 0.02523 1.10385 D34 -2.01735 0.00452 0.00000 0.04713 0.04694 -1.97040 D35 2.72351 -0.01342 0.00000 -0.04406 -0.04396 2.67956 D36 -1.48751 -0.01688 0.00000 -0.05270 -0.05244 -1.53994 D37 0.61803 -0.01613 0.00000 -0.05175 -0.05167 0.56635 D38 -1.28302 0.00548 0.00000 0.00006 0.00021 -1.28282 D39 0.78914 0.00201 0.00000 -0.00857 -0.00827 0.78087 D40 2.89468 0.00277 0.00000 -0.00763 -0.00751 2.88716 D41 0.73496 0.00103 0.00000 -0.02890 -0.02894 0.70602 D42 2.80713 -0.00243 0.00000 -0.03753 -0.03742 2.76971 D43 -1.37052 -0.00168 0.00000 -0.03659 -0.03666 -1.40718 D44 2.62893 0.00809 0.00000 -0.02469 -0.02379 2.60514 D45 -1.67532 0.00384 0.00000 -0.02631 -0.02589 -1.70122 D46 0.48641 0.00750 0.00000 0.00058 0.00006 0.48647 D47 0.47693 0.00566 0.00000 -0.01594 -0.01543 0.46151 D48 2.45586 0.00142 0.00000 -0.01756 -0.01752 2.43834 D49 -1.66559 0.00507 0.00000 0.00933 0.00843 -1.65716 D50 -1.55527 0.00707 0.00000 -0.01683 -0.01676 -1.57203 D51 0.42365 0.00283 0.00000 -0.01845 -0.01885 0.40480 D52 2.58538 0.00648 0.00000 0.00844 0.00710 2.59248 D53 0.40920 -0.00214 0.00000 -0.01073 -0.01013 0.39907 D54 2.60719 0.00058 0.00000 -0.00352 -0.00304 2.60415 D55 -1.57734 -0.00162 0.00000 -0.01158 -0.01125 -1.58859 D56 -1.64050 -0.00646 0.00000 -0.02735 -0.02697 -1.66746 D57 0.55749 -0.00374 0.00000 -0.02015 -0.01987 0.53762 D58 2.65614 -0.00595 0.00000 -0.02820 -0.02808 2.62806 D59 2.55651 -0.00599 0.00000 -0.02163 -0.02142 2.53509 D60 -1.52869 -0.00328 0.00000 -0.01442 -0.01432 -1.54301 D61 0.56997 -0.00548 0.00000 -0.02247 -0.02254 0.54743 D62 -0.15853 0.00005 0.00000 0.00932 0.00927 -0.14926 D63 2.95228 -0.00168 0.00000 0.00714 0.00703 2.95930 D64 1.91211 -0.00548 0.00000 0.03073 0.03064 1.94275 D65 -0.04978 -0.00033 0.00000 -0.00265 -0.00250 -0.05228 D66 -2.26140 -0.01053 0.00000 -0.04009 -0.04057 -2.30197 D67 -1.19744 -0.00323 0.00000 0.03344 0.03346 -1.16398 D68 3.12386 0.00192 0.00000 0.00006 0.00032 3.12418 D69 0.91225 -0.00828 0.00000 -0.03737 -0.03775 0.87449 D70 0.30021 0.00043 0.00000 -0.01295 -0.01297 0.28724 D71 -2.85163 0.00215 0.00000 -0.00751 -0.00773 -2.85936 D72 -2.19707 0.00269 0.00000 0.04901 0.04917 -2.14789 D73 -0.33613 0.00383 0.00000 0.01380 0.01378 -0.32235 D74 1.95263 0.00982 0.00000 0.06344 0.06292 2.01555 D75 0.95550 0.00102 0.00000 0.04348 0.04370 0.99920 D76 2.81644 0.00216 0.00000 0.00827 0.00831 2.82475 D77 -1.17799 0.00815 0.00000 0.05790 0.05745 -1.12054 D78 0.59131 0.00740 0.00000 0.02276 0.02257 0.61388 D79 2.49296 0.00183 0.00000 0.01569 0.01547 2.50843 D80 -1.56048 0.01037 0.00000 0.04407 0.04360 -1.51688 D81 -1.67783 0.00552 0.00000 0.00319 0.00308 -1.67475 D82 0.22381 -0.00006 0.00000 -0.00388 -0.00402 0.21979 D83 2.45356 0.00848 0.00000 0.02449 0.02411 2.47767 D84 2.42546 -0.00239 0.00000 -0.05680 -0.05723 2.36823 D85 -1.95608 -0.00796 0.00000 -0.06387 -0.06433 -2.02041 D86 0.27367 0.00057 0.00000 -0.03549 -0.03620 0.23747 Item Value Threshold Converged? Maximum Force 0.037960 0.000450 NO RMS Force 0.009205 0.000300 NO Maximum Displacement 0.175054 0.001800 NO RMS Displacement 0.045147 0.001200 NO Predicted change in Energy=-1.901134D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.568035 0.110501 2.743701 2 6 0 0.491824 0.889310 2.279690 3 6 0 0.547263 -1.673998 1.648580 4 6 0 1.540027 -1.287409 2.530517 5 1 0 2.411243 0.569847 3.241793 6 1 0 0.485874 -2.731626 1.423620 7 1 0 0.616240 1.943082 2.494078 8 6 0 -0.867076 -1.131778 1.996054 9 1 0 -1.411132 -1.082506 1.056429 10 1 0 -1.384727 -1.806874 2.669190 11 6 0 -0.810708 0.260236 2.669961 12 1 0 -1.697006 0.833347 2.421106 13 1 0 -0.761000 0.151098 3.750205 14 1 0 2.261045 -1.967295 2.961520 15 6 0 0.590972 -1.698403 -1.211441 16 8 0 -0.478642 -1.113011 -1.895930 17 6 0 -0.753308 0.116199 -1.208369 18 6 0 0.424396 0.462978 -0.336730 19 6 0 1.129831 -0.711393 -0.197038 20 1 0 0.904078 1.375548 -0.654025 21 1 0 2.202983 -0.588569 -0.201766 22 8 0 0.966104 -2.837233 -1.409987 23 8 0 -1.794956 0.717164 -1.368931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407154 0.000000 3 C 2.329313 2.640439 0.000000 4 C 1.414349 2.428940 1.383057 0.000000 5 H 1.081709 2.170684 3.323792 2.171251 0.000000 6 H 3.315323 3.720761 1.083029 2.102908 4.232319 7 H 2.080043 1.082532 3.715224 3.360176 2.380523 8 C 2.834078 2.451909 1.554058 2.470632 3.898048 9 H 3.625685 3.000944 2.129745 3.305187 4.702833 10 H 3.521460 3.307954 2.189038 2.973763 4.515094 11 C 2.384591 1.498210 2.574599 2.817908 3.286916 12 H 3.359623 2.194107 3.452580 3.871428 4.197698 13 H 2.537539 2.068077 3.075606 2.975175 3.239902 14 H 2.201123 3.428590 2.178734 1.080683 2.556992 15 C 4.457570 4.346733 2.860459 3.882251 5.318801 16 O 5.216517 4.731480 3.732391 4.868150 6.130225 17 C 4.583396 3.783465 3.613647 4.605298 5.479428 18 C 3.304724 2.651784 2.919455 3.539716 4.094485 19 C 3.084717 3.017198 2.161551 2.817732 3.887050 20 H 3.685882 3.002177 3.837843 4.199653 4.254187 21 H 3.093159 3.357055 2.709861 2.897113 3.639149 22 O 5.128799 5.265528 3.298996 4.273046 5.944383 23 O 5.347101 4.309459 4.506553 5.508732 6.242804 6 7 8 9 10 6 H 0.000000 7 H 4.797475 0.000000 8 C 2.172019 3.450075 0.000000 9 H 2.540286 3.915515 1.086885 0.000000 10 H 2.430177 4.254022 1.084818 1.768164 0.000000 11 C 3.490805 2.213387 1.547589 2.183335 2.145330 12 H 4.297553 2.566699 2.175124 2.369506 2.670174 13 H 3.908681 2.585702 2.175792 3.033295 2.321913 14 H 2.469933 4.267896 3.378662 4.230497 3.660990 15 C 2.832339 5.195375 3.568612 3.087229 4.355968 16 O 3.817017 5.459913 3.911365 3.096271 4.705610 17 C 4.071000 4.349859 3.440743 2.645550 4.374056 18 C 3.648027 3.200154 3.106932 2.774631 4.178601 19 C 2.668812 3.814724 2.995666 2.857516 3.967159 20 H 4.621729 3.211775 4.055439 3.785219 5.139086 21 H 3.191087 4.024249 3.814545 3.858608 4.753769 22 O 2.875953 6.181872 4.227321 3.848834 4.819516 23 O 4.989456 4.715886 3.950021 3.044422 4.779694 11 12 13 14 15 11 C 0.000000 12 H 1.084393 0.000000 13 H 1.086881 1.762973 0.000000 14 H 3.805597 4.878709 3.773907 0.000000 15 C 4.567959 4.983974 5.465017 4.502782 0.000000 16 O 4.779481 4.889737 5.792801 5.641853 1.398314 17 C 3.881428 3.818109 4.958703 5.551148 2.258291 18 C 3.256804 3.499025 4.266787 4.489761 2.337613 19 C 3.595752 4.151133 4.460926 3.582377 1.514454 20 H 3.902985 4.063995 4.865081 5.107654 3.139732 21 H 4.248484 4.910317 4.995036 3.451179 2.202216 22 O 5.421932 5.936546 6.208107 4.641523 1.215351 23 O 4.182126 3.793083 5.253099 6.512317 3.398885 16 17 18 19 20 16 O 0.000000 17 C 1.434971 0.000000 18 C 2.393810 1.505655 0.000000 19 C 2.373756 2.292141 1.377061 0.000000 20 H 3.105989 2.154109 1.078682 2.148284 0.000000 21 H 3.215018 3.201500 2.070588 1.080168 2.397800 22 O 2.301384 3.423418 3.512367 2.453008 4.280520 23 O 2.315157 1.213247 2.460808 3.459550 2.868684 21 22 23 21 H 0.000000 22 O 2.836575 0.000000 23 O 4.364714 4.500986 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 2.552797 -0.364399 -0.912551 2 6 0 2.035453 0.927655 -0.705107 3 6 0 0.995176 -1.073846 0.667387 4 6 0 2.101193 -1.420460 -0.087219 5 1 0 3.272003 -0.554696 -1.697806 6 1 0 0.584371 -1.846390 1.305640 7 1 0 2.447230 1.657172 -1.390761 8 6 0 1.158277 0.241234 1.479211 9 1 0 0.155777 0.638140 1.616243 10 1 0 1.595825 0.042779 2.451835 11 6 0 2.059723 1.268776 0.753551 12 1 0 1.750820 2.278546 1.000233 13 1 0 3.094919 1.139205 1.058333 14 1 0 2.536794 -2.409398 -0.098507 15 6 0 -1.766434 -1.083936 -0.078023 16 8 0 -2.528972 0.057763 0.187196 17 6 0 -1.704570 1.170841 -0.187717 18 6 0 -0.580560 0.675762 -1.058634 19 6 0 -0.514549 -0.680357 -0.828675 20 1 0 -0.640349 1.076777 -2.058217 21 1 0 -0.296134 -1.270041 -1.706929 22 8 0 -2.083530 -2.197725 0.290764 23 8 0 -1.952534 2.299999 0.180364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2657690 0.7077316 0.5578205 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 789.3824626660 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.29D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.003381 0.006220 -0.007333 Ang= -1.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.609811880 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0093 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 0.002562801 -0.010869182 -0.008207531 2 6 0.015314742 0.009381262 0.029807061 3 6 -0.025717620 -0.025726768 0.001535170 4 6 0.007517888 0.033970046 0.009514915 5 1 0.006274710 0.003717557 -0.003842762 6 1 0.004713007 -0.003999656 -0.009543624 7 1 -0.003618474 0.008080150 -0.009684112 8 6 0.012467227 0.014038602 -0.014650424 9 1 -0.009779169 0.001463900 -0.001501666 10 1 0.000731591 -0.010825481 -0.000678945 11 6 -0.004330190 -0.011451826 -0.023397054 12 1 -0.003256178 0.005493856 -0.002447054 13 1 -0.005467832 -0.000789312 0.006040004 14 1 0.009058356 -0.000333698 -0.005705491 15 6 0.007407291 -0.023422717 0.004415052 16 8 0.001521480 0.004551311 0.023801879 17 6 -0.025595876 0.018451125 0.003061476 18 6 -0.016885246 0.002966034 -0.011637263 19 6 0.006913014 -0.021051821 -0.007125123 20 1 0.000551207 0.010894920 0.014856432 21 1 0.006553828 -0.014589564 0.013471408 22 8 -0.009121988 0.024300512 -0.002994729 23 8 0.022185431 -0.014249251 -0.005087618 ------------------------------------------------------------------- Cartesian Forces: Max 0.033970046 RMS 0.012898546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025922621 RMS 0.006794597 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04275 -0.00361 0.00316 0.00458 0.00554 Eigenvalues --- 0.00943 0.01242 0.01351 0.01552 0.01745 Eigenvalues --- 0.02113 0.02284 0.02690 0.02999 0.03162 Eigenvalues --- 0.03277 0.03366 0.03555 0.03735 0.03880 Eigenvalues --- 0.04114 0.04246 0.04391 0.04802 0.05069 Eigenvalues --- 0.05882 0.06077 0.06409 0.06898 0.07751 Eigenvalues --- 0.08584 0.09025 0.09225 0.10547 0.11103 Eigenvalues --- 0.11635 0.13932 0.16494 0.18555 0.19208 Eigenvalues --- 0.20130 0.21302 0.22085 0.24273 0.24608 Eigenvalues --- 0.25711 0.27703 0.33793 0.35594 0.38372 Eigenvalues --- 0.38989 0.39154 0.39211 0.39294 0.39410 Eigenvalues --- 0.39466 0.39541 0.39744 0.39891 0.52096 Eigenvalues --- 0.54827 0.60707 0.62143 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D5 R1 1 0.65317 0.59958 -0.11561 -0.10233 -0.09546 D32 D2 R2 D37 D74 1 0.09143 -0.08915 0.08691 -0.08411 0.08345 RFO step: Lambda0=4.100652483D-03 Lambda=-4.48200295D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.05868793 RMS(Int)= 0.00167045 Iteration 2 RMS(Cart)= 0.00198170 RMS(Int)= 0.00074021 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00074020 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65913 0.00413 0.00000 -0.02171 -0.02240 2.63674 R2 2.67273 -0.00224 0.00000 0.00263 0.00266 2.67539 R3 2.04413 0.00470 0.00000 0.00468 0.00468 2.04881 R4 2.04569 0.00553 0.00000 0.00456 0.00456 2.05025 R5 2.83121 0.01047 0.00000 0.01521 0.01525 2.84646 R6 5.01115 -0.01248 0.00000 -0.11806 -0.11888 4.89226 R7 2.61360 0.02413 0.00000 0.00856 0.00946 2.62306 R8 2.04663 0.00562 0.00000 0.00405 0.00405 2.05068 R9 2.93674 -0.00340 0.00000 -0.03766 -0.03736 2.89939 R10 4.08474 -0.02211 0.00000 0.18358 0.18414 4.26887 R11 2.04219 0.00398 0.00000 0.00489 0.00489 2.04709 R12 2.05391 0.00626 0.00000 0.00684 0.00684 2.06076 R13 2.05001 0.00596 0.00000 0.00757 0.00757 2.05758 R14 2.92452 0.00495 0.00000 0.00004 0.00021 2.92472 R15 2.04921 0.00613 0.00000 0.00597 0.00597 2.05517 R16 2.05391 0.00583 0.00000 0.00758 0.00758 2.06149 R17 2.64243 -0.00494 0.00000 0.00243 0.00267 2.64510 R18 2.86190 -0.00938 0.00000 -0.03282 -0.03210 2.82981 R19 2.29668 -0.02510 0.00000 -0.01756 -0.01756 2.27912 R20 2.71170 -0.00844 0.00000 -0.03561 -0.03623 2.67547 R21 2.84528 -0.00626 0.00000 -0.01031 -0.01086 2.83442 R22 2.29271 -0.02543 0.00000 -0.01408 -0.01408 2.27863 R23 2.60227 0.02592 0.00000 0.00706 0.00708 2.60935 R24 2.03841 0.00509 0.00000 0.00406 0.00406 2.04247 R25 2.04122 0.00479 0.00000 0.00253 0.00253 2.04375 A1 2.07394 0.00059 0.00000 -0.00076 -0.00207 2.07187 A2 2.10947 -0.00141 0.00000 0.00430 0.00473 2.11420 A3 2.09966 0.00082 0.00000 -0.00401 -0.00363 2.09603 A4 1.96661 0.00057 0.00000 0.02054 0.02060 1.98721 A5 1.92478 0.00719 0.00000 0.02945 0.02827 1.95305 A6 1.82949 -0.00214 0.00000 -0.00627 -0.00631 1.82318 A7 2.04548 0.00507 0.00000 0.00224 0.00103 2.04651 A8 1.93352 -0.00062 0.00000 -0.02643 -0.02666 1.90686 A9 1.73899 -0.01252 0.00000 -0.02838 -0.02771 1.71129 A10 2.03320 0.00653 0.00000 0.02372 0.02099 2.05420 A11 1.99672 0.00450 0.00000 0.03672 0.03358 2.03030 A12 1.79931 -0.00971 0.00000 -0.06242 -0.06081 1.73850 A13 1.91302 0.00158 0.00000 0.03150 0.03026 1.94328 A14 1.84711 -0.00262 0.00000 -0.00703 -0.00676 1.84035 A15 1.85544 -0.00278 0.00000 -0.04154 -0.04127 1.81417 A16 1.96774 0.00383 0.00000 0.02819 0.02856 1.99630 A17 2.15135 -0.00275 0.00000 -0.01615 -0.01658 2.13477 A18 2.16202 -0.00116 0.00000 -0.01447 -0.01508 2.14694 A19 1.85259 0.00249 0.00000 0.02459 0.02463 1.87722 A20 1.93466 -0.00426 0.00000 -0.02152 -0.02131 1.91335 A21 1.95848 0.00123 0.00000 0.00167 0.00122 1.95970 A22 1.90264 -0.00162 0.00000 -0.01850 -0.01843 1.88422 A23 1.93255 -0.00021 0.00000 0.00091 0.00085 1.93340 A24 1.88276 0.00220 0.00000 0.01171 0.01178 1.89454 A25 1.87120 0.00413 0.00000 0.02327 0.02295 1.89416 A26 2.01405 -0.00111 0.00000 -0.01474 -0.01475 1.99930 A27 1.83517 -0.00074 0.00000 -0.00008 0.00002 1.83519 A28 1.92376 0.00069 0.00000 0.00539 0.00583 1.92958 A29 1.92212 -0.00298 0.00000 -0.01264 -0.01286 1.90927 A30 1.89498 -0.00024 0.00000 -0.00205 -0.00214 1.89284 A31 1.90415 -0.00673 0.00000 -0.01548 -0.01455 1.88960 A32 2.15127 -0.00354 0.00000 -0.01324 -0.01370 2.13756 A33 2.22723 0.01022 0.00000 0.02855 0.02808 2.25531 A34 1.84469 0.01616 0.00000 0.02394 0.02355 1.86824 A35 1.90176 -0.00681 0.00000 -0.00332 -0.00427 1.89749 A36 2.12379 -0.00399 0.00000 -0.00540 -0.00498 2.11881 A37 2.25762 0.01081 0.00000 0.00879 0.00922 2.26684 A38 2.24991 0.00085 0.00000 -0.06775 -0.06849 2.18143 A39 1.59479 0.00112 0.00000 0.05761 0.05813 1.65292 A40 1.71419 -0.00778 0.00000 -0.04038 -0.04145 1.67274 A41 1.83693 -0.00079 0.00000 -0.00047 0.00105 1.83798 A42 1.95238 0.00436 0.00000 0.03403 0.03138 1.98377 A43 2.12177 0.00194 0.00000 0.01396 0.01427 2.13603 A44 1.75767 -0.00245 0.00000 -0.04082 -0.04094 1.71673 A45 1.90533 -0.00231 0.00000 -0.04977 -0.05003 1.85531 A46 1.89878 -0.00376 0.00000 -0.00889 -0.00777 1.89102 A47 1.88134 -0.00121 0.00000 0.01035 0.00815 1.88950 A48 2.00940 0.00298 0.00000 0.03486 0.03332 2.04272 A49 1.99493 0.00546 0.00000 0.03914 0.03805 2.03298 D1 -3.14032 0.00108 0.00000 -0.00489 -0.00444 3.13843 D2 0.82087 -0.01315 0.00000 -0.05345 -0.05348 0.76739 D3 -1.03623 -0.00073 0.00000 -0.02970 -0.02972 -1.06595 D4 -0.01487 0.00097 0.00000 -0.03875 -0.03815 -0.05302 D5 -2.33687 -0.01326 0.00000 -0.08730 -0.08719 -2.42406 D6 2.08921 -0.00084 0.00000 -0.06356 -0.06343 2.02579 D7 0.20541 -0.00020 0.00000 -0.02147 -0.02082 0.18459 D8 -3.00305 -0.00144 0.00000 -0.06086 -0.06002 -3.06307 D9 -2.92013 -0.00007 0.00000 0.01211 0.01245 -2.90768 D10 0.15460 -0.00132 0.00000 -0.02728 -0.02675 0.12785 D11 -1.07158 0.00871 0.00000 0.04607 0.04679 -1.02479 D12 3.06124 0.00539 0.00000 0.03118 0.03170 3.09293 D13 0.97396 0.00685 0.00000 0.04235 0.04277 1.01673 D14 2.93055 -0.00399 0.00000 -0.01530 -0.01486 2.91568 D15 0.78017 -0.00731 0.00000 -0.03019 -0.02995 0.75022 D16 -1.30710 -0.00584 0.00000 -0.01902 -0.01888 -1.32598 D17 0.84548 0.00290 0.00000 0.03545 0.03542 0.88090 D18 -1.30489 -0.00042 0.00000 0.02056 0.02034 -1.28456 D19 2.89101 0.00104 0.00000 0.03174 0.03141 2.92242 D20 2.29960 0.00359 0.00000 0.03765 0.03591 2.33551 D21 0.36325 0.00338 0.00000 0.01062 0.01065 0.37390 D22 -1.76917 0.00213 0.00000 -0.00947 -0.00848 -1.77765 D23 -1.85771 0.00263 0.00000 0.04404 0.04243 -1.81528 D24 2.48912 0.00241 0.00000 0.01702 0.01718 2.50630 D25 0.35670 0.00116 0.00000 -0.00307 -0.00195 0.35475 D26 0.30785 0.00108 0.00000 0.01819 0.01733 0.32518 D27 -1.62850 0.00086 0.00000 -0.00884 -0.00793 -1.63643 D28 2.52226 -0.00039 0.00000 -0.02893 -0.02706 2.49520 D29 3.11790 -0.00333 0.00000 -0.03753 -0.03733 3.08057 D30 0.04365 -0.00201 0.00000 0.00220 0.00223 0.04588 D31 -0.90273 0.01019 0.00000 0.07108 0.07234 -0.83039 D32 2.30620 0.01152 0.00000 0.11081 0.11190 2.41810 D33 1.10385 0.00307 0.00000 0.00068 0.00105 1.10489 D34 -1.97040 0.00439 0.00000 0.04041 0.04061 -1.92980 D35 2.67956 -0.01051 0.00000 -0.05329 -0.05358 2.62597 D36 -1.53994 -0.01326 0.00000 -0.07243 -0.07281 -1.61275 D37 0.56635 -0.01258 0.00000 -0.07139 -0.07180 0.49455 D38 -1.28282 0.00441 0.00000 0.04392 0.04462 -1.23820 D39 0.78087 0.00166 0.00000 0.02477 0.02540 0.80627 D40 2.88716 0.00233 0.00000 0.02581 0.02640 2.91357 D41 0.70602 0.00067 0.00000 0.02921 0.02895 0.73497 D42 2.76971 -0.00208 0.00000 0.01007 0.00973 2.77944 D43 -1.40718 -0.00141 0.00000 0.01111 0.01073 -1.39645 D44 2.60514 0.00633 0.00000 0.07023 0.06878 2.67392 D45 -1.70122 0.00302 0.00000 0.04534 0.04493 -1.65629 D46 0.48647 0.00580 0.00000 0.05527 0.05470 0.54117 D47 0.46151 0.00484 0.00000 0.07693 0.07611 0.53762 D48 2.43834 0.00153 0.00000 0.05204 0.05226 2.49060 D49 -1.65716 0.00431 0.00000 0.06198 0.06204 -1.59512 D50 -1.57203 0.00555 0.00000 0.06354 0.06353 -1.50850 D51 0.40480 0.00225 0.00000 0.03865 0.03968 0.44448 D52 2.59248 0.00502 0.00000 0.04858 0.04946 2.64194 D53 0.39907 -0.00141 0.00000 0.00251 0.00225 0.40132 D54 2.60415 0.00049 0.00000 0.00355 0.00361 2.60777 D55 -1.58859 -0.00127 0.00000 -0.00358 -0.00351 -1.59210 D56 -1.66746 -0.00520 0.00000 -0.03019 -0.03039 -1.69786 D57 0.53762 -0.00330 0.00000 -0.02915 -0.02903 0.50859 D58 2.62806 -0.00506 0.00000 -0.03629 -0.03615 2.59191 D59 2.53509 -0.00446 0.00000 -0.01539 -0.01566 2.51943 D60 -1.54301 -0.00256 0.00000 -0.01435 -0.01430 -1.55731 D61 0.54743 -0.00432 0.00000 -0.02149 -0.02143 0.52600 D62 -0.14926 0.00082 0.00000 0.02761 0.02745 -0.12181 D63 2.95930 -0.00072 0.00000 0.02314 0.02335 2.98265 D64 1.94275 -0.00455 0.00000 -0.07363 -0.07328 1.86946 D65 -0.05228 -0.00049 0.00000 -0.00428 -0.00368 -0.05596 D66 -2.30197 -0.00922 0.00000 -0.09394 -0.09401 -2.39597 D67 -1.16398 -0.00257 0.00000 -0.06784 -0.06772 -1.23170 D68 3.12418 0.00149 0.00000 0.00152 0.00188 3.12606 D69 0.87449 -0.00724 0.00000 -0.08814 -0.08844 0.78605 D70 0.28724 -0.00060 0.00000 -0.04150 -0.04165 0.24558 D71 -2.85936 0.00054 0.00000 -0.02757 -0.02759 -2.88695 D72 -2.14789 0.00214 0.00000 -0.00231 -0.00226 -2.15015 D73 -0.32235 0.00339 0.00000 0.04321 0.04283 -0.27951 D74 2.01555 0.00864 0.00000 0.08733 0.08855 2.10410 D75 0.99920 0.00095 0.00000 -0.01758 -0.01784 0.98136 D76 2.82475 0.00220 0.00000 0.02794 0.02726 2.85200 D77 -1.12054 0.00745 0.00000 0.07206 0.07297 -1.04757 D78 0.61388 0.00520 0.00000 -0.00774 -0.00760 0.60628 D79 2.50843 0.00075 0.00000 -0.07253 -0.07243 2.43599 D80 -1.51688 0.00803 0.00000 0.01403 0.01475 -1.50213 D81 -1.67475 0.00408 0.00000 0.04289 0.04275 -1.63200 D82 0.21979 -0.00038 0.00000 -0.02190 -0.02209 0.19771 D83 2.47767 0.00691 0.00000 0.06466 0.06510 2.54277 D84 2.36823 -0.00302 0.00000 -0.01728 -0.01715 2.35108 D85 -2.02041 -0.00748 0.00000 -0.08207 -0.08198 -2.10239 D86 0.23747 -0.00019 0.00000 0.00450 0.00520 0.24267 Item Value Threshold Converged? Maximum Force 0.025923 0.000450 NO RMS Force 0.006795 0.000300 NO Maximum Displacement 0.288502 0.001800 NO RMS Displacement 0.059119 0.001200 NO Predicted change in Energy=-1.847981D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.569017 0.130575 2.727313 2 6 0 0.495066 0.888053 2.258563 3 6 0 0.536367 -1.721540 1.699325 4 6 0 1.543135 -1.272901 2.543045 5 1 0 2.431824 0.603227 3.182967 6 1 0 0.502588 -2.782526 1.474009 7 1 0 0.594821 1.952419 2.443717 8 6 0 -0.868156 -1.160547 1.957488 9 1 0 -1.395526 -1.142039 1.003162 10 1 0 -1.410186 -1.825778 2.627720 11 6 0 -0.828985 0.251218 2.590539 12 1 0 -1.697851 0.830332 2.286455 13 1 0 -0.837368 0.161071 3.677669 14 1 0 2.309586 -1.924023 2.945625 15 6 0 0.572823 -1.689859 -1.186318 16 8 0 -0.543998 -1.084710 -1.774317 17 6 0 -0.752012 0.144014 -1.102416 18 6 0 0.470963 0.464322 -0.295285 19 6 0 1.178599 -0.719013 -0.220446 20 1 0 0.936669 1.401171 -0.566625 21 1 0 2.256964 -0.636676 -0.217285 22 8 0 0.902189 -2.822799 -1.436415 23 8 0 -1.785170 0.755223 -1.216262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395303 0.000000 3 C 2.356577 2.669162 0.000000 4 C 1.415758 2.418491 1.388064 0.000000 5 H 1.084185 2.164874 3.346415 2.172355 0.000000 6 H 3.345774 3.753497 1.085173 2.122391 4.255093 7 H 2.085329 1.084946 3.749068 3.363310 2.396120 8 C 2.863466 2.479069 1.534290 2.483913 3.937330 9 H 3.657972 3.044938 2.133700 3.320255 4.737733 10 H 3.565514 3.336337 2.159133 3.005819 4.579236 11 C 2.404927 1.506280 2.559340 2.819955 3.332830 12 H 3.369931 2.193854 3.442164 3.872133 4.231964 13 H 2.587430 2.077918 3.056994 3.001740 3.335843 14 H 2.194875 3.416476 2.176825 1.083272 2.541312 15 C 4.429774 4.303357 2.886047 3.876017 5.273024 16 O 5.119222 4.608207 3.693093 4.799078 6.023232 17 C 4.478190 3.661281 3.604160 4.534836 5.358377 18 C 3.233142 2.588874 2.959855 3.496228 3.995311 19 C 3.092492 3.032386 2.258991 2.841928 3.860325 20 H 3.586684 2.905166 3.878929 4.145902 4.114808 21 H 3.119712 3.399839 2.794777 2.921259 3.623486 22 O 5.148176 5.252527 3.343571 4.318460 5.951145 23 O 5.214647 4.158309 4.474878 5.415098 6.095848 6 7 8 9 10 6 H 0.000000 7 H 4.834103 0.000000 8 C 2.177960 3.473798 0.000000 9 H 2.552594 3.951247 1.090505 0.000000 10 H 2.430047 4.281201 1.088826 1.762641 0.000000 11 C 3.496188 2.223255 1.547697 2.186756 2.157102 12 H 4.307521 2.557372 2.181790 2.372443 2.693349 13 H 3.913613 2.604367 2.169480 3.026983 2.319069 14 H 2.483530 4.268387 3.414287 4.255880 3.734625 15 C 2.876837 5.142356 3.498586 2.994716 4.300894 16 O 3.811764 5.320984 3.746625 2.905645 4.547241 17 C 4.095928 4.202303 3.328420 2.549804 4.269332 18 C 3.697759 3.119600 3.083573 2.783908 4.162600 19 C 2.754315 3.817736 3.021184 2.881369 4.004845 20 H 4.675033 3.079430 4.023795 3.790947 5.111239 21 H 3.246996 4.067808 3.843234 3.884014 4.791243 22 O 2.938004 6.160569 4.173222 3.749131 4.781039 23 O 4.998706 4.526929 3.818871 2.945720 4.645253 11 12 13 14 15 11 C 0.000000 12 H 1.087551 0.000000 13 H 1.090893 1.767432 0.000000 14 H 3.835151 4.907191 3.845364 0.000000 15 C 4.471856 4.854634 5.391934 4.488221 0.000000 16 O 4.573608 4.635583 5.600195 5.579000 1.399728 17 C 3.695313 3.584702 4.780878 5.480584 2.263917 18 C 3.172264 3.391621 4.193811 4.425858 2.333412 19 C 3.587949 4.118128 4.475932 3.571440 1.497470 20 H 3.795735 3.925125 4.764355 5.027694 3.173463 21 H 4.265596 4.905240 5.038050 3.415264 2.210102 22 O 5.353775 5.827978 6.171175 4.689439 1.206061 23 O 3.957278 3.504610 5.020150 6.423915 3.396977 16 17 18 19 20 16 O 0.000000 17 C 1.415798 0.000000 18 C 2.370060 1.499909 0.000000 19 C 2.348530 2.291277 1.380809 0.000000 20 H 3.135363 2.172362 1.080829 2.161839 0.000000 21 H 3.235811 3.232162 2.099543 1.081508 2.453168 22 O 2.286174 3.413198 3.506180 2.445588 4.312730 23 O 2.288511 1.205799 2.454172 3.456725 2.871878 21 22 23 21 H 0.000000 22 O 2.846195 0.000000 23 O 4.390237 4.480246 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 2.530645 -0.363391 -0.905126 2 6 0 2.007413 0.912192 -0.690683 3 6 0 1.000176 -1.117138 0.720600 4 6 0 2.091796 -1.426182 -0.079137 5 1 0 3.224587 -0.555677 -1.715636 6 1 0 0.582759 -1.910063 1.332675 7 1 0 2.399638 1.666427 -1.364772 8 6 0 1.076917 0.204834 1.495548 9 1 0 0.057679 0.570997 1.623139 10 1 0 1.495377 0.025235 2.484576 11 6 0 1.952315 1.257890 0.774355 12 1 0 1.595260 2.262598 0.988461 13 1 0 2.981756 1.175119 1.125706 14 1 0 2.510601 -2.422940 -0.146618 15 6 0 -1.767467 -1.066581 -0.096020 16 8 0 -2.441792 0.120839 0.211483 17 6 0 -1.610677 1.189353 -0.203258 18 6 0 -0.535496 0.644384 -1.095850 19 6 0 -0.541155 -0.719808 -0.882356 20 1 0 -0.534914 1.075213 -2.087101 21 1 0 -0.312367 -1.342548 -1.736471 22 8 0 -2.150941 -2.145651 0.282316 23 8 0 -1.810664 2.320104 0.164652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2550288 0.7316561 0.5758368 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 793.7343770147 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.19D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000158 0.004617 0.007217 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.628482318 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0092 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 0.003067969 -0.008865047 -0.005554487 2 6 0.007243690 0.009515746 0.026535374 3 6 -0.013373134 -0.021144826 0.011954452 4 6 0.002371888 0.022385796 0.001845750 5 1 0.004393836 0.002303374 -0.004189121 6 1 0.004821461 -0.002143900 -0.007624469 7 1 -0.003416060 0.005383145 -0.009024775 8 6 0.007552639 0.012419395 -0.013906239 9 1 -0.007161916 0.000230807 -0.000161334 10 1 0.000503379 -0.007250820 -0.000552072 11 6 -0.001710730 -0.008760208 -0.017748649 12 1 -0.001743849 0.003503279 -0.002046734 13 1 -0.004925418 0.000396154 0.003623147 14 1 0.006687756 0.000186627 -0.006157114 15 6 -0.000171840 -0.011143750 0.004022409 16 8 -0.000120039 -0.000789763 0.015806503 17 6 -0.014264391 0.010893943 0.005170433 18 6 -0.006474537 -0.001353138 -0.010758984 19 6 0.005809696 -0.006110240 -0.009472055 20 1 -0.000278678 0.007833457 0.015039831 21 1 0.003878240 -0.013486787 0.012341741 22 8 -0.002310938 0.010416056 -0.003383811 23 8 0.009620974 -0.004419299 -0.005759796 ------------------------------------------------------------------- Cartesian Forces: Max 0.026535374 RMS 0.008933190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015248779 RMS 0.004488171 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04283 -0.00439 0.00314 0.00456 0.00572 Eigenvalues --- 0.00925 0.01254 0.01339 0.01607 0.01743 Eigenvalues --- 0.02124 0.02279 0.02609 0.02921 0.03081 Eigenvalues --- 0.03272 0.03372 0.03544 0.03791 0.03869 Eigenvalues --- 0.04094 0.04248 0.04386 0.04731 0.05060 Eigenvalues --- 0.05870 0.06031 0.06391 0.06779 0.07708 Eigenvalues --- 0.08529 0.09034 0.09163 0.10524 0.11088 Eigenvalues --- 0.11591 0.13903 0.16487 0.18512 0.19196 Eigenvalues --- 0.20140 0.21284 0.22155 0.24261 0.24601 Eigenvalues --- 0.25699 0.27679 0.33758 0.35588 0.38372 Eigenvalues --- 0.38989 0.39153 0.39210 0.39294 0.39409 Eigenvalues --- 0.39463 0.39535 0.39744 0.39885 0.52156 Eigenvalues --- 0.54767 0.60705 0.62241 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D5 D32 1 0.65297 0.59494 -0.11942 -0.10349 0.09547 R1 D2 D37 D74 R2 1 -0.09167 -0.09167 -0.08943 0.08743 0.08723 RFO step: Lambda0=1.131736603D-03 Lambda=-3.44826906D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.06384017 RMS(Int)= 0.00158562 Iteration 2 RMS(Cart)= 0.00194625 RMS(Int)= 0.00073570 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00073570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63674 0.00461 0.00000 -0.00237 -0.00291 2.63383 R2 2.67539 -0.00083 0.00000 0.00187 0.00196 2.67735 R3 2.04881 0.00274 0.00000 0.00260 0.00260 2.05141 R4 2.05025 0.00343 0.00000 0.00248 0.00248 2.05273 R5 2.84646 0.00653 0.00000 0.00708 0.00697 2.85343 R6 4.89226 -0.00984 0.00000 -0.17952 -0.18023 4.71203 R7 2.62306 0.01198 0.00000 -0.00244 -0.00178 2.62128 R8 2.05068 0.00353 0.00000 0.00211 0.00211 2.05279 R9 2.89939 0.00051 0.00000 -0.01174 -0.01137 2.88802 R10 4.26887 -0.01455 0.00000 0.15476 0.15511 4.42399 R11 2.04709 0.00233 0.00000 0.00288 0.00288 2.04997 R12 2.06076 0.00360 0.00000 0.00325 0.00325 2.06400 R13 2.05758 0.00384 0.00000 0.00569 0.00569 2.06328 R14 2.92472 0.00346 0.00000 0.00114 0.00149 2.92621 R15 2.05517 0.00382 0.00000 0.00426 0.00426 2.05944 R16 2.06149 0.00362 0.00000 0.00520 0.00520 2.06669 R17 2.64510 -0.00223 0.00000 0.00348 0.00389 2.64899 R18 2.82981 -0.00356 0.00000 -0.01640 -0.01579 2.81402 R19 2.27912 -0.00972 0.00000 0.00057 0.00057 2.27970 R20 2.67547 -0.00283 0.00000 -0.01020 -0.01061 2.66486 R21 2.83442 -0.00227 0.00000 -0.00072 -0.00127 2.83314 R22 2.27863 -0.00993 0.00000 0.00011 0.00011 2.27874 R23 2.60935 0.01525 0.00000 -0.00103 -0.00127 2.60808 R24 2.04247 0.00289 0.00000 0.00147 0.00147 2.04394 R25 2.04375 0.00287 0.00000 0.00030 0.00030 2.04405 A1 2.07187 0.00034 0.00000 0.00423 0.00332 2.07519 A2 2.11420 -0.00102 0.00000 -0.00262 -0.00234 2.11186 A3 2.09603 0.00065 0.00000 -0.00294 -0.00270 2.09333 A4 1.98721 0.00143 0.00000 0.01556 0.01519 2.00240 A5 1.95305 0.00539 0.00000 0.02136 0.02042 1.97347 A6 1.82318 -0.00337 0.00000 -0.01402 -0.01438 1.80880 A7 2.04651 0.00299 0.00000 0.00582 0.00537 2.05189 A8 1.90686 -0.00093 0.00000 -0.03611 -0.03597 1.87089 A9 1.71129 -0.00830 0.00000 -0.00324 -0.00273 1.70856 A10 2.05420 0.00379 0.00000 0.02605 0.02379 2.07799 A11 2.03030 0.00360 0.00000 0.02924 0.02629 2.05660 A12 1.73850 -0.00690 0.00000 -0.06182 -0.06065 1.67785 A13 1.94328 0.00150 0.00000 0.02263 0.02130 1.96458 A14 1.84035 -0.00201 0.00000 -0.00531 -0.00481 1.83554 A15 1.81417 -0.00320 0.00000 -0.03948 -0.03937 1.77480 A16 1.99630 0.00304 0.00000 0.02099 0.02134 2.01764 A17 2.13477 -0.00161 0.00000 -0.00972 -0.00998 2.12479 A18 2.14694 -0.00155 0.00000 -0.01344 -0.01375 2.13319 A19 1.87722 0.00187 0.00000 0.01300 0.01267 1.88990 A20 1.91335 -0.00292 0.00000 -0.01398 -0.01374 1.89961 A21 1.95970 0.00097 0.00000 0.00435 0.00432 1.96403 A22 1.88422 -0.00145 0.00000 -0.01653 -0.01647 1.86774 A23 1.93340 0.00000 0.00000 0.00620 0.00622 1.93962 A24 1.89454 0.00138 0.00000 0.00575 0.00560 1.90014 A25 1.89416 0.00252 0.00000 0.01644 0.01613 1.91029 A26 1.99930 -0.00084 0.00000 -0.00786 -0.00759 1.99171 A27 1.83519 -0.00018 0.00000 -0.00043 -0.00059 1.83460 A28 1.92958 0.00086 0.00000 0.00105 0.00117 1.93075 A29 1.90927 -0.00204 0.00000 -0.00525 -0.00522 1.90405 A30 1.89284 -0.00051 0.00000 -0.00434 -0.00440 1.88844 A31 1.88960 -0.00371 0.00000 -0.00614 -0.00542 1.88418 A32 2.13756 -0.00186 0.00000 -0.00626 -0.00662 2.13095 A33 2.25531 0.00552 0.00000 0.01233 0.01197 2.26728 A34 1.86824 0.00955 0.00000 0.01152 0.01120 1.87944 A35 1.89749 -0.00448 0.00000 -0.00363 -0.00461 1.89288 A36 2.11881 -0.00157 0.00000 0.00327 0.00373 2.12254 A37 2.26684 0.00604 0.00000 0.00027 0.00075 2.26758 A38 2.18143 -0.00089 0.00000 -0.07744 -0.07844 2.10299 A39 1.65292 0.00132 0.00000 0.06580 0.06641 1.71933 A40 1.67274 -0.00626 0.00000 -0.04170 -0.04295 1.62979 A41 1.83798 0.00018 0.00000 0.00289 0.00459 1.84257 A42 1.98377 0.00332 0.00000 0.02572 0.02236 2.00613 A43 2.13603 0.00159 0.00000 0.01831 0.01866 2.15470 A44 1.71673 -0.00261 0.00000 -0.03207 -0.03138 1.68535 A45 1.85531 -0.00077 0.00000 -0.03653 -0.03704 1.81827 A46 1.89102 -0.00416 0.00000 -0.03368 -0.03271 1.85831 A47 1.88950 -0.00100 0.00000 0.00644 0.00452 1.89402 A48 2.04272 0.00251 0.00000 0.03077 0.02861 2.07133 A49 2.03298 0.00437 0.00000 0.04287 0.04165 2.07463 D1 3.13843 0.00191 0.00000 0.01144 0.01181 -3.13295 D2 0.76739 -0.00972 0.00000 -0.03580 -0.03590 0.73149 D3 -1.06595 -0.00063 0.00000 -0.03331 -0.03320 -1.09915 D4 -0.05302 0.00121 0.00000 -0.01911 -0.01873 -0.07176 D5 -2.42406 -0.01043 0.00000 -0.06635 -0.06644 -2.49051 D6 2.02579 -0.00134 0.00000 -0.06386 -0.06375 1.96204 D7 0.18459 -0.00030 0.00000 -0.03029 -0.03002 0.15457 D8 -3.06307 -0.00148 0.00000 -0.05324 -0.05305 -3.11612 D9 -2.90768 0.00045 0.00000 -0.00007 0.00018 -2.90749 D10 0.12785 -0.00074 0.00000 -0.02302 -0.02285 0.10500 D11 -1.02479 0.00811 0.00000 0.04576 0.04608 -0.97871 D12 3.09293 0.00563 0.00000 0.03720 0.03742 3.13036 D13 1.01673 0.00686 0.00000 0.04726 0.04744 1.06417 D14 2.91568 -0.00327 0.00000 -0.00822 -0.00805 2.90764 D15 0.75022 -0.00575 0.00000 -0.01678 -0.01670 0.73352 D16 -1.32598 -0.00452 0.00000 -0.00672 -0.00668 -1.33267 D17 0.88090 0.00197 0.00000 0.03476 0.03455 0.91545 D18 -1.28456 -0.00051 0.00000 0.02620 0.02589 -1.25866 D19 2.92242 0.00071 0.00000 0.03627 0.03591 2.95833 D20 2.33551 0.00348 0.00000 0.05718 0.05486 2.39036 D21 0.37390 0.00254 0.00000 0.03067 0.03076 0.40466 D22 -1.77765 0.00173 0.00000 0.00731 0.00837 -1.76928 D23 -1.81528 0.00275 0.00000 0.04857 0.04675 -1.76853 D24 2.50630 0.00181 0.00000 0.02206 0.02266 2.52896 D25 0.35475 0.00099 0.00000 -0.00129 0.00027 0.35502 D26 0.32518 0.00157 0.00000 0.03936 0.03797 0.36315 D27 -1.63643 0.00063 0.00000 0.01285 0.01388 -1.62256 D28 2.49520 -0.00018 0.00000 -0.01050 -0.00851 2.48670 D29 3.08057 -0.00265 0.00000 -0.03185 -0.03225 3.04832 D30 0.04588 -0.00146 0.00000 -0.00899 -0.00936 0.03652 D31 -0.83039 0.00918 0.00000 0.07598 0.07675 -0.75364 D32 2.41810 0.01037 0.00000 0.09884 0.09964 2.51774 D33 1.10489 0.00265 0.00000 0.00366 0.00353 1.10842 D34 -1.92980 0.00385 0.00000 0.02652 0.02641 -1.90339 D35 2.62597 -0.00780 0.00000 -0.04206 -0.04242 2.58355 D36 -1.61275 -0.01005 0.00000 -0.06194 -0.06235 -1.67510 D37 0.49455 -0.00968 0.00000 -0.06143 -0.06191 0.43264 D38 -1.23820 0.00421 0.00000 0.06037 0.06066 -1.17754 D39 0.80627 0.00196 0.00000 0.04049 0.04073 0.84700 D40 2.91357 0.00233 0.00000 0.04099 0.04117 2.95474 D41 0.73497 0.00084 0.00000 0.04315 0.04301 0.77798 D42 2.77944 -0.00141 0.00000 0.02327 0.02309 2.80252 D43 -1.39645 -0.00105 0.00000 0.02378 0.02353 -1.37292 D44 2.67392 0.00426 0.00000 0.07390 0.07302 2.74694 D45 -1.65629 0.00199 0.00000 0.05877 0.05785 -1.59844 D46 0.54117 0.00430 0.00000 0.06783 0.06719 0.60837 D47 0.53762 0.00383 0.00000 0.07403 0.07367 0.61129 D48 2.49060 0.00156 0.00000 0.05889 0.05851 2.54911 D49 -1.59512 0.00387 0.00000 0.06796 0.06785 -1.52728 D50 -1.50850 0.00440 0.00000 0.06823 0.06870 -1.43980 D51 0.44448 0.00213 0.00000 0.05310 0.05354 0.49802 D52 2.64194 0.00445 0.00000 0.06216 0.06288 2.70482 D53 0.40132 -0.00088 0.00000 0.00014 -0.00037 0.40095 D54 2.60777 0.00044 0.00000 0.00258 0.00238 2.61015 D55 -1.59210 -0.00094 0.00000 -0.00542 -0.00557 -1.59768 D56 -1.69786 -0.00391 0.00000 -0.02371 -0.02407 -1.72193 D57 0.50859 -0.00259 0.00000 -0.02127 -0.02132 0.48728 D58 2.59191 -0.00397 0.00000 -0.02927 -0.02928 2.56263 D59 2.51943 -0.00299 0.00000 -0.01071 -0.01104 2.50838 D60 -1.55731 -0.00167 0.00000 -0.00827 -0.00829 -1.56560 D61 0.52600 -0.00305 0.00000 -0.01627 -0.01625 0.50976 D62 -0.12181 0.00131 0.00000 0.02608 0.02585 -0.09596 D63 2.98265 0.00034 0.00000 0.02452 0.02452 3.00717 D64 1.86946 -0.00273 0.00000 -0.05611 -0.05599 1.81347 D65 -0.05596 -0.00055 0.00000 -0.00508 -0.00456 -0.06052 D66 -2.39597 -0.00834 0.00000 -0.10420 -0.10417 -2.50015 D67 -1.23170 -0.00144 0.00000 -0.05384 -0.05395 -1.28564 D68 3.12606 0.00074 0.00000 -0.00281 -0.00252 3.12355 D69 0.78605 -0.00704 0.00000 -0.10193 -0.10213 0.68392 D70 0.24558 -0.00149 0.00000 -0.03804 -0.03803 0.20756 D71 -2.88695 -0.00093 0.00000 -0.02884 -0.02845 -2.91540 D72 -2.15015 0.00116 0.00000 -0.01429 -0.01379 -2.16394 D73 -0.27951 0.00260 0.00000 0.03599 0.03581 -0.24370 D74 2.10410 0.00784 0.00000 0.08627 0.08748 2.19159 D75 0.98136 0.00047 0.00000 -0.02451 -0.02441 0.95695 D76 2.85200 0.00191 0.00000 0.02577 0.02519 2.87720 D77 -1.04757 0.00715 0.00000 0.07605 0.07686 -0.97071 D78 0.60628 0.00283 0.00000 -0.02443 -0.02490 0.58139 D79 2.43599 -0.00081 0.00000 -0.07322 -0.07330 2.36270 D80 -1.50213 0.00598 0.00000 0.01912 0.01973 -1.48241 D81 -1.63200 0.00320 0.00000 0.03148 0.03082 -1.60118 D82 0.19771 -0.00045 0.00000 -0.01731 -0.01758 0.18013 D83 2.54277 0.00634 0.00000 0.07503 0.07545 2.61821 D84 2.35108 -0.00350 0.00000 -0.02758 -0.02774 2.32334 D85 -2.10239 -0.00714 0.00000 -0.07637 -0.07614 -2.17853 D86 0.24267 -0.00035 0.00000 0.01597 0.01688 0.25955 Item Value Threshold Converged? Maximum Force 0.015249 0.000450 NO RMS Force 0.004488 0.000300 NO Maximum Displacement 0.305443 0.001800 NO RMS Displacement 0.064346 0.001200 NO Predicted change in Energy=-1.530425D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.562140 0.149166 2.694469 2 6 0 0.480223 0.885069 2.214384 3 6 0 0.537067 -1.770600 1.749163 4 6 0 1.553276 -1.259480 2.543006 5 1 0 2.434280 0.643857 3.110510 6 1 0 0.527772 -2.833082 1.523181 7 1 0 0.561197 1.958688 2.358384 8 6 0 -0.867912 -1.197677 1.931950 9 1 0 -1.378842 -1.228801 0.967100 10 1 0 -1.427074 -1.844915 2.610576 11 6 0 -0.852330 0.239059 2.509313 12 1 0 -1.711165 0.806147 2.150849 13 1 0 -0.908711 0.186847 3.600256 14 1 0 2.359915 -1.879100 2.920080 15 6 0 0.544766 -1.674704 -1.163872 16 8 0 -0.603725 -1.044427 -1.662599 17 6 0 -0.740942 0.188656 -0.992300 18 6 0 0.527845 0.465296 -0.243065 19 6 0 1.219971 -0.728705 -0.232937 20 1 0 0.987978 1.419392 -0.461828 21 1 0 2.301154 -0.705415 -0.210468 22 8 0 0.833334 -2.808180 -1.459296 23 8 0 -1.758858 0.832125 -1.054629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393765 0.000000 3 C 2.372737 2.696709 0.000000 4 C 1.416793 2.420439 1.387124 0.000000 5 H 1.085558 2.163230 3.358912 2.172768 0.000000 6 H 3.366844 3.782151 1.086288 2.137270 4.271240 7 H 2.095044 1.086256 3.778799 3.372671 2.408923 8 C 2.881072 2.497012 1.528273 2.497871 3.960395 9 H 3.678583 3.079007 2.139129 3.328924 4.758251 10 H 3.594273 3.353738 2.146020 3.038056 4.621036 11 C 2.423228 1.509970 2.558707 2.834377 3.365577 12 H 3.382554 2.193729 3.443184 3.882933 4.258168 13 H 2.631915 2.082617 3.057518 3.044834 3.409442 14 H 2.191165 3.416413 2.169239 1.084795 2.531226 15 C 4.387294 4.239011 2.914623 3.863994 5.216928 16 O 5.009958 4.464178 3.669993 4.731386 5.904434 17 C 4.347185 3.501293 3.603832 4.456335 5.207907 18 C 3.130306 2.493498 2.994710 3.433447 3.861715 19 C 3.075296 3.023387 2.341073 2.845817 3.812756 20 H 3.450413 2.775865 3.907409 4.065089 3.931265 21 H 3.116907 3.424227 2.843725 2.906532 3.587081 22 O 5.150808 5.221177 3.385049 4.351461 5.946656 23 O 5.054820 3.962667 4.461692 5.318649 5.913226 6 7 8 9 10 6 H 0.000000 7 H 4.864128 0.000000 8 C 2.188510 3.490966 0.000000 9 H 2.553061 3.982400 1.092224 0.000000 10 H 2.445470 4.299327 1.091839 1.755830 0.000000 11 C 3.509301 2.231135 1.548484 2.193227 2.164147 12 H 4.318656 2.556375 2.185018 2.377543 2.705584 13 H 3.936711 2.615778 2.168367 3.026316 2.318668 14 H 2.493623 4.275453 3.443778 4.267942 3.799769 15 C 2.926155 5.060444 3.436180 2.905192 4.261876 16 O 3.824757 5.152092 3.607501 2.747748 4.424784 17 C 4.131365 4.006952 3.238716 2.501070 4.193675 18 C 3.741514 2.999812 3.073160 2.823105 4.159574 19 C 2.826923 3.790912 3.043999 2.905859 4.042071 20 H 4.715462 2.902857 4.002943 3.828393 5.091939 21 H 3.267627 4.089486 3.856845 3.899098 4.812113 22 O 2.998193 6.113245 4.121712 3.643564 4.754070 23 O 5.030659 4.277904 3.719346 2.911909 4.550863 11 12 13 14 15 11 C 0.000000 12 H 1.089808 0.000000 13 H 1.093646 1.768684 0.000000 14 H 3.869606 4.937201 3.926155 0.000000 15 C 4.371116 4.714999 5.317413 4.473837 0.000000 16 O 4.371955 4.381031 5.413566 5.520941 1.401787 17 C 3.503746 3.346941 4.595620 5.403485 2.270372 18 C 3.087337 3.295477 4.112462 4.342599 2.329758 19 C 3.570845 4.077961 4.479162 3.544629 1.489113 20 H 3.688848 3.806248 4.649422 4.919305 3.203550 21 H 4.270093 4.894827 5.061717 3.343848 2.221126 22 O 5.279866 5.707099 6.132208 4.729966 1.206364 23 O 3.724943 3.205938 4.775677 6.333510 3.406290 16 17 18 19 20 16 O 0.000000 17 C 1.410185 0.000000 18 C 2.361099 1.499234 0.000000 19 C 2.338692 2.294202 1.380138 0.000000 20 H 3.169506 2.187527 1.081609 2.172679 0.000000 21 H 3.265261 3.265726 2.125147 1.081667 2.510461 22 O 2.284140 3.417229 3.505451 2.444925 4.346403 23 O 2.285915 1.205857 2.454020 3.461906 2.870785 21 22 23 21 H 0.000000 22 O 2.852313 0.000000 23 O 4.422707 4.487208 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 2.487723 -0.354518 -0.904118 2 6 0 1.951254 0.909435 -0.664945 3 6 0 1.006534 -1.178611 0.756253 4 6 0 2.070395 -1.439844 -0.094670 5 1 0 3.156614 -0.528759 -1.741174 6 1 0 0.583871 -1.992884 1.337921 7 1 0 2.311602 1.689259 -1.329757 8 6 0 1.011213 0.145870 1.518712 9 1 0 -0.023980 0.466396 1.655066 10 1 0 1.427488 -0.021762 2.514064 11 6 0 1.844511 1.238497 0.804863 12 1 0 1.437132 2.228015 1.011203 13 1 0 2.871517 1.207001 1.179469 14 1 0 2.475157 -2.437802 -0.225166 15 6 0 -1.772664 -1.038477 -0.110608 16 8 0 -2.360596 0.185726 0.236768 17 6 0 -1.507569 1.213969 -0.214546 18 6 0 -0.481042 0.612746 -1.126948 19 6 0 -0.561862 -0.750621 -0.928259 20 1 0 -0.416408 1.069982 -2.105025 21 1 0 -0.319735 -1.413124 -1.748300 22 8 0 -2.216136 -2.093588 0.270690 23 8 0 -1.647545 2.355737 0.147205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2387340 0.7599723 0.5953074 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 797.8438235741 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.10D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.002911 0.003671 0.008593 Ang= -1.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.643440544 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0093 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 0.001223958 -0.006032763 -0.004020449 2 6 0.005933049 0.006434218 0.022357119 3 6 -0.009923315 -0.014884371 0.014606859 4 6 -0.000019628 0.016128673 -0.000412586 5 1 0.003156391 0.001336910 -0.003939883 6 1 0.004737082 -0.001014673 -0.005724524 7 1 -0.003339468 0.003396086 -0.007743472 8 6 0.006523734 0.008863230 -0.012165586 9 1 -0.005475110 -0.000217867 0.000406768 10 1 0.000616279 -0.004971569 -0.000372140 11 6 -0.000620880 -0.007246583 -0.013075512 12 1 -0.000554760 0.002362719 -0.001948330 13 1 -0.004457532 0.000702169 0.001997783 14 1 0.005039431 0.000603038 -0.005758321 15 6 -0.000682169 -0.010270523 0.003448164 16 8 -0.001354908 -0.001252080 0.012759709 17 6 -0.010323936 0.008638290 0.005274298 18 6 -0.003737808 -0.000624651 -0.009877050 19 6 0.004700766 -0.001996046 -0.011542428 20 1 -0.000351413 0.005340336 0.013751453 21 1 0.001766351 -0.011817252 0.009917756 22 8 -0.001577107 0.010284289 -0.002421746 23 8 0.008720992 -0.003761580 -0.005517880 ------------------------------------------------------------------- Cartesian Forces: Max 0.022357119 RMS 0.007312538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009979343 RMS 0.003433124 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04303 -0.00245 0.00338 0.00453 0.00612 Eigenvalues --- 0.00942 0.01258 0.01372 0.01620 0.01747 Eigenvalues --- 0.02115 0.02270 0.02640 0.02918 0.03057 Eigenvalues --- 0.03265 0.03356 0.03532 0.03770 0.03858 Eigenvalues --- 0.04089 0.04238 0.04377 0.04719 0.05039 Eigenvalues --- 0.05843 0.06016 0.06373 0.06749 0.07671 Eigenvalues --- 0.08482 0.09031 0.09121 0.10499 0.11068 Eigenvalues --- 0.11541 0.13859 0.16465 0.18459 0.19188 Eigenvalues --- 0.20108 0.21261 0.22135 0.24245 0.24585 Eigenvalues --- 0.25681 0.27643 0.33733 0.35558 0.38372 Eigenvalues --- 0.38988 0.39152 0.39210 0.39294 0.39409 Eigenvalues --- 0.39463 0.39534 0.39743 0.39885 0.52158 Eigenvalues --- 0.54691 0.60703 0.62415 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D5 D32 1 0.65699 0.58887 -0.12134 -0.10471 0.09854 D2 D37 R1 D74 R2 1 -0.09292 -0.09214 -0.09207 0.09120 0.08681 RFO step: Lambda0=2.821691117D-04 Lambda=-2.62658282D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.06539824 RMS(Int)= 0.00148540 Iteration 2 RMS(Cart)= 0.00188823 RMS(Int)= 0.00057439 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00057439 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63383 0.00181 0.00000 -0.00467 -0.00520 2.62864 R2 2.67735 -0.00101 0.00000 -0.00151 -0.00170 2.67565 R3 2.05141 0.00164 0.00000 0.00142 0.00142 2.05283 R4 2.05273 0.00208 0.00000 0.00123 0.00123 2.05395 R5 2.85343 0.00425 0.00000 0.00522 0.00522 2.85865 R6 4.71203 -0.00772 0.00000 -0.20029 -0.20064 4.51139 R7 2.62128 0.00681 0.00000 -0.00486 -0.00450 2.61679 R8 2.05279 0.00214 0.00000 0.00105 0.00105 2.05384 R9 2.88802 -0.00021 0.00000 -0.01192 -0.01163 2.87639 R10 4.42399 -0.00947 0.00000 0.15130 0.15145 4.57544 R11 2.04997 0.00140 0.00000 0.00157 0.00157 2.05154 R12 2.06400 0.00220 0.00000 0.00157 0.00157 2.06557 R13 2.06328 0.00240 0.00000 0.00385 0.00385 2.06712 R14 2.92621 0.00194 0.00000 0.00172 0.00209 2.92830 R15 2.05944 0.00230 0.00000 0.00237 0.00237 2.06181 R16 2.06669 0.00219 0.00000 0.00313 0.00313 2.06982 R17 2.64899 -0.00136 0.00000 0.00992 0.01028 2.65927 R18 2.81402 -0.00258 0.00000 -0.01487 -0.01437 2.79964 R19 2.27970 -0.00944 0.00000 -0.00671 -0.00671 2.27299 R20 2.66486 -0.00247 0.00000 -0.01392 -0.01422 2.65065 R21 2.83314 -0.00250 0.00000 -0.00344 -0.00392 2.82922 R22 2.27874 -0.00908 0.00000 -0.00427 -0.00427 2.27447 R23 2.60808 0.00998 0.00000 -0.00031 -0.00039 2.60769 R24 2.04394 0.00177 0.00000 0.00088 0.00088 2.04482 R25 2.04405 0.00171 0.00000 -0.00029 -0.00029 2.04377 A1 2.07519 0.00022 0.00000 0.00285 0.00225 2.07745 A2 2.11186 -0.00070 0.00000 -0.00254 -0.00236 2.10950 A3 2.09333 0.00041 0.00000 -0.00199 -0.00183 2.09150 A4 2.00240 0.00143 0.00000 0.01234 0.01212 2.01452 A5 1.97347 0.00393 0.00000 0.01682 0.01624 1.98971 A6 1.80880 -0.00283 0.00000 -0.00368 -0.00394 1.80486 A7 2.05189 0.00172 0.00000 0.00047 0.00027 2.05216 A8 1.87089 -0.00109 0.00000 -0.03748 -0.03735 1.83354 A9 1.70856 -0.00580 0.00000 0.00196 0.00213 1.71069 A10 2.07799 0.00237 0.00000 0.01818 0.01657 2.09456 A11 2.05660 0.00235 0.00000 0.02206 0.02008 2.07667 A12 1.67785 -0.00485 0.00000 -0.04768 -0.04676 1.63109 A13 1.96458 0.00104 0.00000 0.01501 0.01415 1.97872 A14 1.83554 -0.00179 0.00000 -0.00294 -0.00252 1.83302 A15 1.77480 -0.00245 0.00000 -0.03710 -0.03731 1.73749 A16 2.01764 0.00236 0.00000 0.01545 0.01576 2.03340 A17 2.12479 -0.00126 0.00000 -0.00760 -0.00778 2.11701 A18 2.13319 -0.00122 0.00000 -0.00899 -0.00917 2.12402 A19 1.88990 0.00124 0.00000 0.00843 0.00819 1.89808 A20 1.89961 -0.00189 0.00000 -0.00858 -0.00840 1.89121 A21 1.96403 0.00073 0.00000 0.00415 0.00411 1.96814 A22 1.86774 -0.00119 0.00000 -0.01441 -0.01439 1.85336 A23 1.93962 0.00017 0.00000 0.00581 0.00582 1.94544 A24 1.90014 0.00078 0.00000 0.00329 0.00322 1.90336 A25 1.91029 0.00157 0.00000 0.00986 0.00961 1.91990 A26 1.99171 -0.00070 0.00000 -0.00732 -0.00708 1.98463 A27 1.83460 0.00011 0.00000 0.00169 0.00157 1.83618 A28 1.93075 0.00085 0.00000 0.00138 0.00146 1.93221 A29 1.90405 -0.00147 0.00000 -0.00296 -0.00291 1.90114 A30 1.88844 -0.00051 0.00000 -0.00285 -0.00289 1.88555 A31 1.88418 -0.00258 0.00000 -0.00597 -0.00532 1.87886 A32 2.13095 -0.00131 0.00000 -0.00630 -0.00662 2.12432 A33 2.26728 0.00386 0.00000 0.01225 0.01194 2.27922 A34 1.87944 0.00625 0.00000 0.00743 0.00729 1.88673 A35 1.89288 -0.00262 0.00000 -0.00152 -0.00232 1.89055 A36 2.12254 -0.00151 0.00000 0.00196 0.00232 2.12486 A37 2.26758 0.00412 0.00000 -0.00064 -0.00027 2.26731 A38 2.10299 -0.00134 0.00000 -0.08148 -0.08219 2.02080 A39 1.71933 0.00134 0.00000 0.06927 0.06986 1.78919 A40 1.62979 -0.00489 0.00000 -0.02935 -0.03058 1.59921 A41 1.84257 0.00019 0.00000 0.00282 0.00435 1.84692 A42 2.00613 0.00236 0.00000 0.01585 0.01329 2.01942 A43 2.15470 0.00142 0.00000 0.01292 0.01319 2.16789 A44 1.68535 -0.00199 0.00000 -0.02386 -0.02329 1.66206 A45 1.81827 -0.00067 0.00000 -0.04040 -0.04100 1.77727 A46 1.85831 -0.00347 0.00000 -0.02075 -0.02005 1.83827 A47 1.89402 -0.00076 0.00000 0.00411 0.00248 1.89650 A48 2.07133 0.00177 0.00000 0.02410 0.02277 2.09410 A49 2.07463 0.00327 0.00000 0.03079 0.03000 2.10463 D1 -3.13295 0.00180 0.00000 0.01344 0.01377 -3.11918 D2 0.73149 -0.00726 0.00000 -0.02153 -0.02153 0.70996 D3 -1.09915 -0.00061 0.00000 -0.02805 -0.02789 -1.12705 D4 -0.07176 0.00091 0.00000 -0.01074 -0.01050 -0.08225 D5 -2.49051 -0.00814 0.00000 -0.04571 -0.04579 -2.53630 D6 1.96204 -0.00149 0.00000 -0.05223 -0.05216 1.90988 D7 0.15457 -0.00037 0.00000 -0.03325 -0.03315 0.12142 D8 -3.11612 -0.00148 0.00000 -0.04353 -0.04356 3.12350 D9 -2.90749 0.00055 0.00000 -0.00931 -0.00912 -2.91661 D10 0.10500 -0.00055 0.00000 -0.01958 -0.01953 0.08548 D11 -0.97871 0.00659 0.00000 0.03910 0.03922 -0.93949 D12 3.13036 0.00475 0.00000 0.03491 0.03499 -3.11784 D13 1.06417 0.00569 0.00000 0.04132 0.04136 1.10553 D14 2.90764 -0.00265 0.00000 -0.00246 -0.00233 2.90531 D15 0.73352 -0.00449 0.00000 -0.00665 -0.00656 0.72696 D16 -1.33267 -0.00355 0.00000 -0.00024 -0.00018 -1.33285 D17 0.91545 0.00166 0.00000 0.04079 0.04062 0.95607 D18 -1.25866 -0.00018 0.00000 0.03661 0.03639 -1.22228 D19 2.95833 0.00076 0.00000 0.04301 0.04276 3.00110 D20 2.39036 0.00272 0.00000 0.04837 0.04646 2.43682 D21 0.40466 0.00210 0.00000 0.03020 0.03085 0.43551 D22 -1.76928 0.00150 0.00000 0.01136 0.01223 -1.75704 D23 -1.76853 0.00238 0.00000 0.04282 0.04116 -1.72737 D24 2.52896 0.00177 0.00000 0.02465 0.02555 2.55450 D25 0.35502 0.00117 0.00000 0.00582 0.00693 0.36196 D26 0.36315 0.00127 0.00000 0.03080 0.02953 0.39267 D27 -1.62256 0.00066 0.00000 0.01264 0.01392 -1.60864 D28 2.48670 0.00006 0.00000 -0.00620 -0.00470 2.48200 D29 3.04832 -0.00210 0.00000 -0.02686 -0.02720 3.02112 D30 0.03652 -0.00098 0.00000 -0.01666 -0.01687 0.01964 D31 -0.75364 0.00738 0.00000 0.06601 0.06644 -0.68719 D32 2.51774 0.00849 0.00000 0.07621 0.07677 2.59451 D33 1.10842 0.00234 0.00000 0.00103 0.00055 1.10897 D34 -1.90339 0.00345 0.00000 0.01123 0.01088 -1.89251 D35 2.58355 -0.00583 0.00000 -0.02998 -0.03023 2.55332 D36 -1.67510 -0.00758 0.00000 -0.04707 -0.04734 -1.72243 D37 0.43264 -0.00742 0.00000 -0.04614 -0.04642 0.38623 D38 -1.17754 0.00350 0.00000 0.05805 0.05819 -1.11934 D39 0.84700 0.00175 0.00000 0.04096 0.04109 0.88809 D40 2.95474 0.00191 0.00000 0.04188 0.04201 2.99675 D41 0.77798 0.00054 0.00000 0.04080 0.04075 0.81874 D42 2.80252 -0.00120 0.00000 0.02371 0.02365 2.82617 D43 -1.37292 -0.00104 0.00000 0.02464 0.02457 -1.34836 D44 2.74694 0.00353 0.00000 0.07337 0.07251 2.81945 D45 -1.59844 0.00196 0.00000 0.06129 0.06035 -1.53809 D46 0.60837 0.00357 0.00000 0.06390 0.06341 0.67177 D47 0.61129 0.00340 0.00000 0.07320 0.07286 0.68416 D48 2.54911 0.00182 0.00000 0.06112 0.06070 2.60981 D49 -1.52728 0.00343 0.00000 0.06373 0.06376 -1.46352 D50 -1.43980 0.00394 0.00000 0.07310 0.07327 -1.36653 D51 0.49802 0.00236 0.00000 0.06102 0.06110 0.55912 D52 2.70482 0.00397 0.00000 0.06363 0.06416 2.76898 D53 0.40095 -0.00085 0.00000 -0.00647 -0.00685 0.39409 D54 2.61015 0.00000 0.00000 -0.00770 -0.00788 2.60227 D55 -1.59768 -0.00103 0.00000 -0.01221 -0.01235 -1.61003 D56 -1.72193 -0.00311 0.00000 -0.02454 -0.02478 -1.74671 D57 0.48728 -0.00225 0.00000 -0.02577 -0.02581 0.46147 D58 2.56263 -0.00328 0.00000 -0.03028 -0.03028 2.53235 D59 2.50838 -0.00223 0.00000 -0.01236 -0.01259 2.49580 D60 -1.56560 -0.00137 0.00000 -0.01359 -0.01361 -1.57921 D61 0.50976 -0.00240 0.00000 -0.01810 -0.01808 0.49168 D62 -0.09596 0.00150 0.00000 0.01774 0.01753 -0.07843 D63 3.00717 0.00087 0.00000 0.01774 0.01770 3.02487 D64 1.81347 -0.00215 0.00000 -0.05389 -0.05395 1.75952 D65 -0.06052 -0.00049 0.00000 -0.00201 -0.00157 -0.06209 D66 -2.50015 -0.00695 0.00000 -0.08541 -0.08531 -2.58546 D67 -1.28564 -0.00129 0.00000 -0.05329 -0.05353 -1.33917 D68 3.12355 0.00038 0.00000 -0.00142 -0.00115 3.12240 D69 0.68392 -0.00608 0.00000 -0.08481 -0.08489 0.59903 D70 0.20756 -0.00175 0.00000 -0.02681 -0.02684 0.18072 D71 -2.91540 -0.00138 0.00000 -0.01623 -0.01598 -2.93138 D72 -2.16394 0.00108 0.00000 -0.02240 -0.02204 -2.18598 D73 -0.24370 0.00223 0.00000 0.02585 0.02585 -0.21784 D74 2.19159 0.00682 0.00000 0.06325 0.06399 2.25558 D75 0.95695 0.00059 0.00000 -0.03411 -0.03404 0.92291 D76 2.87720 0.00174 0.00000 0.01414 0.01385 2.89105 D77 -0.97071 0.00632 0.00000 0.05154 0.05198 -0.91872 D78 0.58139 0.00130 0.00000 -0.03079 -0.03120 0.55019 D79 2.36270 -0.00142 0.00000 -0.07182 -0.07188 2.29082 D80 -1.48241 0.00436 0.00000 0.00863 0.00901 -1.47340 D81 -1.60118 0.00212 0.00000 0.02731 0.02671 -1.57447 D82 0.18013 -0.00060 0.00000 -0.01371 -0.01397 0.16616 D83 2.61821 0.00517 0.00000 0.06673 0.06692 2.68513 D84 2.32334 -0.00339 0.00000 -0.01515 -0.01519 2.30815 D85 -2.17853 -0.00611 0.00000 -0.05618 -0.05587 -2.23441 D86 0.25955 -0.00033 0.00000 0.02427 0.02502 0.28456 Item Value Threshold Converged? Maximum Force 0.009979 0.000450 NO RMS Force 0.003433 0.000300 NO Maximum Displacement 0.347529 0.001800 NO RMS Displacement 0.065929 0.001200 NO Predicted change in Energy=-1.080848D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551357 0.164074 2.664875 2 6 0 0.468411 0.876007 2.159600 3 6 0 0.542337 -1.812001 1.799267 4 6 0 1.560164 -1.247060 2.549190 5 1 0 2.424305 0.679807 3.054815 6 1 0 0.555773 -2.876208 1.579007 7 1 0 0.532344 1.956355 2.260206 8 6 0 -0.862218 -1.235897 1.909639 9 1 0 -1.354677 -1.321891 0.937602 10 1 0 -1.437520 -1.860357 2.599305 11 6 0 -0.872016 0.226183 2.422917 12 1 0 -1.716109 0.776366 2.004320 13 1 0 -0.978764 0.219338 3.512985 14 1 0 2.394066 -1.837734 2.915660 15 6 0 0.515624 -1.653380 -1.147778 16 8 0 -0.659176 -0.993690 -1.553900 17 6 0 -0.728569 0.231092 -0.873786 18 6 0 0.582333 0.464163 -0.189171 19 6 0 1.257243 -0.737942 -0.249537 20 1 0 1.039927 1.428403 -0.367295 21 1 0 2.338138 -0.764095 -0.223874 22 8 0 0.758979 -2.780180 -1.491094 23 8 0 -1.730593 0.897865 -0.870724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391015 0.000000 3 C 2.381653 2.713059 0.000000 4 C 1.415895 2.418908 1.384744 0.000000 5 H 1.086311 2.159959 3.365607 2.171454 0.000000 6 H 3.378403 3.797872 1.086845 2.145735 4.279563 7 H 2.101051 1.086904 3.796455 3.376654 2.416712 8 C 2.890613 2.508624 1.522121 2.505411 3.972730 9 H 3.692776 3.106072 2.140405 3.331533 4.771801 10 H 3.610541 3.363570 2.135938 3.060188 4.644740 11 C 2.436214 1.512730 2.558031 2.846382 3.386857 12 H 3.389331 2.192297 3.441259 3.889100 4.272691 13 H 2.669056 2.087386 3.062175 3.086322 3.464510 14 H 2.186387 3.412354 2.162382 1.085628 2.521565 15 C 4.348816 4.163986 2.951431 3.863125 5.171906 16 O 4.901524 4.307819 3.654722 4.671725 5.792124 17 C 4.210068 3.324170 3.596476 4.374928 5.057259 18 C 3.028967 2.387325 3.022649 3.373879 3.736685 19 C 3.064952 3.005167 2.421217 2.860740 3.780316 20 H 3.324777 2.648957 3.929606 3.991821 3.766661 21 H 3.134548 3.444816 2.901053 2.920340 3.583585 22 O 5.154471 5.174911 3.436682 4.395026 5.950640 23 O 4.879560 3.744191 4.431527 5.208224 5.720191 6 7 8 9 10 6 H 0.000000 7 H 4.880394 0.000000 8 C 2.193316 3.501168 0.000000 9 H 2.545019 4.007122 1.093053 0.000000 10 H 2.458898 4.308439 1.093875 1.748733 0.000000 11 C 3.517896 2.234322 1.549590 2.199012 2.168999 12 H 4.322457 2.552134 2.187989 2.381428 2.717338 13 H 3.959480 2.621093 2.168412 3.024780 2.317412 14 H 2.498877 4.276768 3.460877 4.269880 3.844690 15 C 2.988691 4.964355 3.379428 2.820765 4.230631 16 O 3.851633 4.966879 3.477929 2.607493 4.313472 17 C 4.161856 3.793196 3.149186 2.466757 4.115718 18 C 3.779581 2.868551 3.062994 2.865591 4.154371 19 C 2.899623 3.752802 3.066287 2.927870 4.078905 20 H 4.748912 2.727661 3.987616 3.873112 5.074880 21 H 3.299731 4.102729 3.875145 3.911143 4.840219 22 O 3.078317 6.046352 4.071618 3.534503 4.733080 23 O 5.047007 4.005497 3.610739 2.887676 4.442385 11 12 13 14 15 11 C 0.000000 12 H 1.091062 0.000000 13 H 1.095304 1.769188 0.000000 14 H 3.894848 4.955562 3.995539 0.000000 15 C 4.267102 4.562895 5.240513 4.480408 0.000000 16 O 4.165148 4.112315 5.219856 5.478290 1.407225 17 C 3.299825 3.091286 4.393915 5.328301 2.274714 18 C 2.999128 3.192445 4.025285 4.268616 2.325374 19 C 3.550393 4.026639 4.480255 3.538414 1.481507 20 H 3.589727 3.693974 4.538009 4.824846 3.222023 21 H 4.276825 4.875938 5.092454 3.318509 2.228448 22 O 5.197869 5.567135 6.087501 4.793870 1.202816 23 O 3.469349 2.877647 4.499172 6.231614 3.410440 16 17 18 19 20 16 O 0.000000 17 C 1.402663 0.000000 18 C 2.351417 1.497158 0.000000 19 C 2.332259 2.296120 1.379929 0.000000 20 H 3.187713 2.194918 1.082072 2.180400 0.000000 21 H 3.287183 3.288993 2.143052 1.081515 2.552051 22 O 2.281809 3.414913 3.500281 2.441407 4.365091 23 O 2.278737 1.203597 2.449946 3.462500 2.865431 21 22 23 21 H 0.000000 22 O 2.857305 0.000000 23 O 4.442420 4.484511 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 2.444805 -0.354366 -0.896882 2 6 0 1.885159 0.893947 -0.645023 3 6 0 1.011096 -1.238147 0.787066 4 6 0 2.050263 -1.457324 -0.101533 5 1 0 3.099741 -0.509726 -1.749521 6 1 0 0.587487 -2.069844 1.343903 7 1 0 2.213079 1.693834 -1.303818 8 6 0 0.948615 0.084898 1.537067 9 1 0 -0.099942 0.357028 1.682803 10 1 0 1.366405 -0.065694 2.536735 11 6 0 1.734197 1.215254 0.825461 12 1 0 1.273303 2.185360 1.017520 13 1 0 2.755565 1.240990 1.220221 14 1 0 2.450956 -2.450964 -0.276781 15 6 0 -1.785800 -1.001486 -0.125245 16 8 0 -2.279640 0.260179 0.255024 17 6 0 -1.394303 1.237119 -0.223754 18 6 0 -0.425427 0.578077 -1.155648 19 6 0 -0.589622 -0.779504 -0.970672 20 1 0 -0.308231 1.050633 -2.122000 21 1 0 -0.351168 -1.475706 -1.763210 22 8 0 -2.293356 -2.021583 0.260181 23 8 0 -1.459640 2.383066 0.138437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2307491 0.7893381 0.6164336 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.1342705988 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.03D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.002125 0.003544 0.010734 Ang= -1.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.653926821 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0092 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 0.002029791 -0.005184558 -0.001568209 2 6 0.002610987 0.005905654 0.017169354 3 6 -0.007522949 -0.010581649 0.013450451 4 6 -0.000498959 0.011743492 -0.000783736 5 1 0.002462030 0.000697703 -0.003503418 6 1 0.004609216 -0.000462133 -0.004237759 7 1 -0.003118412 0.002129369 -0.006259077 8 6 0.004840549 0.006402083 -0.010073366 9 1 -0.004392048 -0.000490015 0.000673282 10 1 0.000691650 -0.003485564 -0.000043331 11 6 -0.000083155 -0.006361514 -0.008989498 12 1 0.000304414 0.001623589 -0.001858886 13 1 -0.003913074 0.000861491 0.000953565 14 1 0.003918034 0.000625834 -0.005217198 15 6 -0.002258070 -0.004324375 0.004260301 16 8 -0.001490853 -0.002670839 0.009944703 17 6 -0.005193008 0.004682381 0.004440925 18 6 -0.001859913 0.002053000 -0.007777998 19 6 0.003668373 -0.000298431 -0.011518152 20 1 0.000126337 0.003440554 0.011709636 21 1 0.000716390 -0.010567978 0.007913771 22 8 0.000185325 0.004502345 -0.003315053 23 8 0.004167346 -0.000240440 -0.005370307 ------------------------------------------------------------------- Cartesian Forces: Max 0.017169354 RMS 0.005634161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007991817 RMS 0.002551423 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04308 0.00041 0.00333 0.00436 0.00633 Eigenvalues --- 0.00913 0.01262 0.01357 0.01633 0.01747 Eigenvalues --- 0.02121 0.02259 0.02647 0.02895 0.03037 Eigenvalues --- 0.03256 0.03380 0.03522 0.03744 0.03841 Eigenvalues --- 0.04083 0.04230 0.04364 0.04718 0.05015 Eigenvalues --- 0.05807 0.06010 0.06359 0.06729 0.07651 Eigenvalues --- 0.08436 0.09027 0.09084 0.10478 0.11049 Eigenvalues --- 0.11493 0.13810 0.16437 0.18395 0.19174 Eigenvalues --- 0.20075 0.21246 0.22114 0.24228 0.24564 Eigenvalues --- 0.25651 0.27648 0.33720 0.35530 0.38372 Eigenvalues --- 0.38988 0.39152 0.39209 0.39294 0.39409 Eigenvalues --- 0.39462 0.39534 0.39742 0.39884 0.52110 Eigenvalues --- 0.54581 0.60703 0.62616 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D5 D32 1 0.66037 0.58458 -0.12231 -0.10554 0.10107 D74 D37 D2 R1 R2 1 0.09447 -0.09405 -0.09339 -0.09121 0.08608 RFO step: Lambda0=6.414311323D-05 Lambda=-2.00979772D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08446326 RMS(Int)= 0.00291646 Iteration 2 RMS(Cart)= 0.00341712 RMS(Int)= 0.00113199 Iteration 3 RMS(Cart)= 0.00000391 RMS(Int)= 0.00113199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62864 0.00273 0.00000 -0.00333 -0.00363 2.62500 R2 2.67565 -0.00106 0.00000 -0.00635 -0.00578 2.66987 R3 2.05283 0.00105 0.00000 0.00271 0.00271 2.05554 R4 2.05395 0.00136 0.00000 0.00138 0.00138 2.05533 R5 2.85865 0.00305 0.00000 0.00470 0.00542 2.86407 R6 4.51139 -0.00542 0.00000 -0.07848 -0.07930 4.43209 R7 2.61679 0.00466 0.00000 0.00506 0.00597 2.62275 R8 2.05384 0.00137 0.00000 0.00157 0.00157 2.05541 R9 2.87639 0.00036 0.00000 -0.00917 -0.00954 2.86686 R10 4.57544 -0.00622 0.00000 -0.04778 -0.04779 4.52765 R11 2.05154 0.00091 0.00000 0.00298 0.00298 2.05452 R12 2.06557 0.00142 0.00000 0.00428 0.00428 2.06985 R13 2.06712 0.00160 0.00000 0.00666 0.00666 2.07378 R14 2.92830 0.00128 0.00000 0.00185 0.00215 2.93045 R15 2.06181 0.00130 0.00000 0.00349 0.00349 2.06530 R16 2.06982 0.00132 0.00000 0.00647 0.00647 2.07629 R17 2.65927 -0.00083 0.00000 -0.00892 -0.00860 2.65066 R18 2.79964 -0.00140 0.00000 -0.00709 -0.00650 2.79314 R19 2.27299 -0.00323 0.00000 0.00526 0.00526 2.27825 R20 2.65065 -0.00097 0.00000 0.00049 0.00010 2.65075 R21 2.82922 -0.00115 0.00000 -0.01290 -0.01343 2.81579 R22 2.27447 -0.00362 0.00000 0.00325 0.00325 2.27772 R23 2.60769 0.00799 0.00000 0.01254 0.01205 2.61974 R24 2.04482 0.00119 0.00000 -0.00015 -0.00015 2.04467 R25 2.04377 0.00116 0.00000 -0.00086 -0.00086 2.04291 A1 2.07745 -0.00001 0.00000 0.00040 -0.00127 2.07617 A2 2.10950 -0.00035 0.00000 -0.00443 -0.00425 2.10525 A3 2.09150 0.00026 0.00000 -0.00112 -0.00107 2.09043 A4 2.01452 0.00132 0.00000 0.03889 0.03601 2.05053 A5 1.98971 0.00271 0.00000 0.04273 0.03973 2.02944 A6 1.80486 -0.00248 0.00000 -0.05494 -0.05482 1.75004 A7 2.05216 0.00102 0.00000 0.00840 0.00484 2.05700 A8 1.83354 -0.00110 0.00000 -0.04309 -0.04207 1.79147 A9 1.71069 -0.00376 0.00000 -0.03294 -0.03191 1.67877 A10 2.09456 0.00129 0.00000 0.01145 0.00823 2.10279 A11 2.07667 0.00157 0.00000 0.02726 0.02391 2.10058 A12 1.63109 -0.00345 0.00000 -0.04705 -0.04599 1.58509 A13 1.97872 0.00081 0.00000 0.02604 0.02427 2.00300 A14 1.83302 -0.00161 0.00000 -0.03713 -0.03648 1.79653 A15 1.73749 -0.00166 0.00000 -0.03538 -0.03529 1.70220 A16 2.03340 0.00183 0.00000 0.02994 0.02961 2.06301 A17 2.11701 -0.00095 0.00000 -0.01375 -0.01403 2.10298 A18 2.12402 -0.00099 0.00000 -0.02198 -0.02229 2.10173 A19 1.89808 0.00085 0.00000 0.01325 0.01370 1.91179 A20 1.89121 -0.00130 0.00000 -0.01130 -0.01100 1.88020 A21 1.96814 0.00066 0.00000 0.00725 0.00581 1.97394 A22 1.85336 -0.00096 0.00000 -0.02346 -0.02361 1.82975 A23 1.94544 0.00012 0.00000 0.00539 0.00538 1.95082 A24 1.90336 0.00048 0.00000 0.00642 0.00710 1.91046 A25 1.91990 0.00105 0.00000 0.02246 0.02207 1.94197 A26 1.98463 -0.00070 0.00000 -0.01776 -0.01786 1.96677 A27 1.83618 0.00023 0.00000 0.00141 0.00153 1.83771 A28 1.93221 0.00077 0.00000 0.00517 0.00542 1.93763 A29 1.90114 -0.00102 0.00000 -0.00280 -0.00280 1.89834 A30 1.88555 -0.00044 0.00000 -0.00908 -0.00921 1.87634 A31 1.87886 -0.00147 0.00000 -0.00342 -0.00364 1.87522 A32 2.12432 -0.00109 0.00000 -0.00289 -0.00279 2.12154 A33 2.27922 0.00255 0.00000 0.00652 0.00663 2.28584 A34 1.88673 0.00422 0.00000 0.01564 0.01393 1.90066 A35 1.89055 -0.00163 0.00000 -0.00024 -0.00212 1.88844 A36 2.12486 -0.00089 0.00000 -0.00264 -0.00173 2.12313 A37 2.26731 0.00251 0.00000 0.00311 0.00403 2.27134 A38 2.02080 -0.00100 0.00000 -0.05998 -0.06024 1.96055 A39 1.78919 0.00109 0.00000 0.04463 0.04367 1.83286 A40 1.59921 -0.00368 0.00000 -0.07615 -0.07528 1.52393 A41 1.84692 -0.00011 0.00000 0.00692 0.00726 1.85418 A42 2.01942 0.00154 0.00000 0.02512 0.02024 2.03967 A43 2.16789 0.00135 0.00000 0.03660 0.03650 2.20439 A44 1.66206 -0.00122 0.00000 -0.02209 -0.02018 1.64188 A45 1.77727 -0.00037 0.00000 0.01027 0.00870 1.78597 A46 1.83827 -0.00325 0.00000 -0.09971 -0.09903 1.73923 A47 1.89650 -0.00058 0.00000 0.00086 -0.00076 1.89574 A48 2.09410 0.00101 0.00000 0.01226 0.00726 2.10136 A49 2.10463 0.00264 0.00000 0.06005 0.05948 2.16411 D1 -3.11918 0.00164 0.00000 0.04996 0.05176 -3.06742 D2 0.70996 -0.00527 0.00000 -0.06922 -0.07030 0.63966 D3 -1.12705 -0.00061 0.00000 -0.01799 -0.01731 -1.14435 D4 -0.08225 0.00061 0.00000 -0.00668 -0.00511 -0.08736 D5 -2.53630 -0.00630 0.00000 -0.12586 -0.12717 -2.66347 D6 1.90988 -0.00164 0.00000 -0.07463 -0.07418 1.83570 D7 0.12142 -0.00052 0.00000 -0.02925 -0.02914 0.09228 D8 3.12350 -0.00150 0.00000 -0.07681 -0.07688 3.04662 D9 -2.91661 0.00054 0.00000 0.02699 0.02744 -2.88917 D10 0.08548 -0.00044 0.00000 -0.02057 -0.02030 0.06517 D11 -0.93949 0.00519 0.00000 0.09146 0.09216 -0.84733 D12 -3.11784 0.00386 0.00000 0.08021 0.08115 -3.03668 D13 1.10553 0.00463 0.00000 0.10001 0.10081 1.20634 D14 2.90531 -0.00202 0.00000 -0.04353 -0.04340 2.86190 D15 0.72696 -0.00335 0.00000 -0.05478 -0.05441 0.67255 D16 -1.33285 -0.00258 0.00000 -0.03498 -0.03476 -1.36761 D17 0.95607 0.00123 0.00000 0.02484 0.02372 0.97979 D18 -1.22228 -0.00009 0.00000 0.01359 0.01271 -1.20957 D19 3.00110 0.00068 0.00000 0.03339 0.03236 3.03346 D20 2.43682 0.00214 0.00000 0.09807 0.09546 2.53228 D21 0.43551 0.00205 0.00000 0.08942 0.08906 0.52457 D22 -1.75704 0.00150 0.00000 0.06495 0.06598 -1.69106 D23 -1.72737 0.00200 0.00000 0.09745 0.09571 -1.63166 D24 2.55450 0.00190 0.00000 0.08880 0.08931 2.64382 D25 0.36196 0.00136 0.00000 0.06433 0.06623 0.42818 D26 0.39267 0.00123 0.00000 0.07914 0.07701 0.46968 D27 -1.60864 0.00114 0.00000 0.07049 0.07061 -1.53803 D28 2.48200 0.00059 0.00000 0.04602 0.04753 2.52953 D29 3.02112 -0.00159 0.00000 -0.03131 -0.03101 2.99011 D30 0.01964 -0.00061 0.00000 0.01572 0.01599 0.03563 D31 -0.68719 0.00580 0.00000 0.10273 0.10331 -0.58388 D32 2.59451 0.00677 0.00000 0.14976 0.15030 2.74482 D33 1.10897 0.00216 0.00000 0.03949 0.03887 1.14783 D34 -1.89251 0.00314 0.00000 0.08652 0.08586 -1.80665 D35 2.55332 -0.00418 0.00000 -0.05106 -0.05155 2.50177 D36 -1.72243 -0.00555 0.00000 -0.07775 -0.07810 -1.80053 D37 0.38623 -0.00542 0.00000 -0.07283 -0.07307 0.31316 D38 -1.11934 0.00286 0.00000 0.06993 0.07050 -1.04884 D39 0.88809 0.00149 0.00000 0.04323 0.04395 0.93204 D40 2.99675 0.00162 0.00000 0.04816 0.04898 3.04573 D41 0.81874 0.00043 0.00000 0.01783 0.01799 0.83672 D42 2.82617 -0.00094 0.00000 -0.00886 -0.00856 2.81761 D43 -1.34836 -0.00081 0.00000 -0.00394 -0.00354 -1.35189 D44 2.81945 0.00265 0.00000 0.08085 0.08208 2.90153 D45 -1.53809 0.00166 0.00000 0.07787 0.07753 -1.46056 D46 0.67177 0.00297 0.00000 0.10487 0.10426 0.77603 D47 0.68416 0.00289 0.00000 0.09439 0.09528 0.77943 D48 2.60981 0.00190 0.00000 0.09141 0.09072 2.70053 D49 -1.46352 0.00321 0.00000 0.11841 0.11746 -1.34606 D50 -1.36653 0.00318 0.00000 0.09213 0.09282 -1.27371 D51 0.55912 0.00220 0.00000 0.08914 0.08826 0.64738 D52 2.76898 0.00351 0.00000 0.11615 0.11499 2.88398 D53 0.39409 -0.00076 0.00000 -0.02863 -0.02852 0.36558 D54 2.60227 -0.00033 0.00000 -0.03125 -0.03120 2.57108 D55 -1.61003 -0.00104 0.00000 -0.04102 -0.04097 -1.65100 D56 -1.74671 -0.00245 0.00000 -0.05539 -0.05514 -1.80186 D57 0.46147 -0.00202 0.00000 -0.05801 -0.05782 0.40364 D58 2.53235 -0.00273 0.00000 -0.06778 -0.06760 2.46475 D59 2.49580 -0.00165 0.00000 -0.03379 -0.03374 2.46205 D60 -1.57921 -0.00121 0.00000 -0.03641 -0.03642 -1.61563 D61 0.49168 -0.00192 0.00000 -0.04618 -0.04620 0.44548 D62 -0.07843 0.00145 0.00000 0.07442 0.07416 -0.00427 D63 3.02487 0.00125 0.00000 0.07956 0.07947 3.10434 D64 1.75952 -0.00131 0.00000 -0.01881 -0.01950 1.74003 D65 -0.06209 -0.00035 0.00000 -0.02174 -0.02122 -0.08331 D66 -2.58546 -0.00568 0.00000 -0.14878 -0.14802 -2.73347 D67 -1.33917 -0.00096 0.00000 -0.02426 -0.02517 -1.36435 D68 3.12240 0.00000 0.00000 -0.02719 -0.02689 3.09551 D69 0.59903 -0.00533 0.00000 -0.15423 -0.15369 0.44534 D70 0.18072 -0.00180 0.00000 -0.09667 -0.09667 0.08404 D71 -2.93138 -0.00163 0.00000 -0.10404 -0.10364 -3.03502 D72 -2.18598 0.00133 0.00000 0.05512 0.05643 -2.12955 D73 -0.21784 0.00208 0.00000 0.08352 0.08301 -0.13483 D74 2.25558 0.00569 0.00000 0.17455 0.17538 2.43096 D75 0.92291 0.00105 0.00000 0.06316 0.06404 0.98695 D76 2.89105 0.00180 0.00000 0.09156 0.09062 2.98167 D77 -0.91872 0.00541 0.00000 0.18259 0.18299 -0.73573 D78 0.55019 0.00020 0.00000 -0.05893 -0.06097 0.48922 D79 2.29082 -0.00142 0.00000 -0.07888 -0.07989 2.21093 D80 -1.47340 0.00325 0.00000 0.02894 0.02959 -1.44380 D81 -1.57447 0.00087 0.00000 -0.01534 -0.01674 -1.59120 D82 0.16616 -0.00076 0.00000 -0.03529 -0.03566 0.13050 D83 2.68513 0.00392 0.00000 0.07253 0.07383 2.75896 D84 2.30815 -0.00315 0.00000 -0.10916 -0.11084 2.19731 D85 -2.23441 -0.00478 0.00000 -0.12911 -0.12976 -2.36417 D86 0.28456 -0.00010 0.00000 -0.02128 -0.02028 0.26429 Item Value Threshold Converged? Maximum Force 0.007992 0.000450 NO RMS Force 0.002551 0.000300 NO Maximum Displacement 0.306351 0.001800 NO RMS Displacement 0.084407 0.001200 NO Predicted change in Energy=-1.571900D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548959 0.202241 2.641855 2 6 0 0.435602 0.884441 2.167918 3 6 0 0.570317 -1.833884 1.822000 4 6 0 1.594093 -1.204260 2.516065 5 1 0 2.434992 0.744363 2.964718 6 1 0 0.636873 -2.892383 1.580774 7 1 0 0.456167 1.970975 2.212275 8 6 0 -0.841416 -1.280447 1.869261 9 1 0 -1.318665 -1.410288 0.891969 10 1 0 -1.424635 -1.910539 2.552725 11 6 0 -0.901346 0.193506 2.347404 12 1 0 -1.721336 0.729685 1.863073 13 1 0 -1.091381 0.206647 3.429491 14 1 0 2.488448 -1.754847 2.797132 15 6 0 0.434769 -1.657830 -1.072619 16 8 0 -0.735068 -0.956874 -1.400687 17 6 0 -0.692946 0.306871 -0.793413 18 6 0 0.632587 0.460655 -0.130414 19 6 0 1.254386 -0.775444 -0.215701 20 1 0 1.112764 1.426512 -0.215624 21 1 0 2.323358 -0.920459 -0.145255 22 8 0 0.617953 -2.789405 -1.446053 23 8 0 -1.633115 1.059979 -0.834666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389093 0.000000 3 C 2.403270 2.743556 0.000000 4 C 1.412835 2.413707 1.387902 0.000000 5 H 1.087745 2.156866 3.380854 2.169223 0.000000 6 H 3.396246 3.827486 1.087676 2.154251 4.286543 7 H 2.123006 1.087633 3.826525 3.386633 2.446731 8 C 2.917047 2.531149 1.517075 2.521084 4.004339 9 H 3.726342 3.157734 2.147707 3.341302 4.798828 10 H 3.648842 3.379419 2.125951 3.100467 4.702654 11 C 2.467950 1.515598 2.559717 2.865207 3.437393 12 H 3.402871 2.183864 3.438785 3.893406 4.299872 13 H 2.755319 2.093477 3.083672 3.168087 3.597284 14 H 2.176452 3.402342 2.153220 1.087205 2.505393 15 C 4.301000 4.118765 2.903134 3.798475 5.106027 16 O 4.785654 4.182805 3.585929 4.563676 5.656876 17 C 4.103432 3.221287 3.608192 4.297291 4.909067 18 C 2.931210 2.345363 3.013421 3.271129 3.592908 19 C 3.034513 3.017825 2.395929 2.786007 3.717352 20 H 3.139155 2.536466 3.882827 3.822926 3.511152 21 H 3.102923 3.488848 2.788834 2.773986 3.529310 22 O 5.150507 5.156665 3.405212 4.377662 5.936670 23 O 4.790356 3.650468 4.504157 5.173882 5.575341 6 7 8 9 10 6 H 0.000000 7 H 4.907514 0.000000 8 C 2.206105 3.517545 0.000000 9 H 2.548566 4.040566 1.095319 0.000000 10 H 2.481637 4.326600 1.097398 1.737697 0.000000 11 C 3.532216 2.240647 1.550725 2.205584 2.177841 12 H 4.331306 2.530665 2.194294 2.384254 2.744892 13 H 4.001075 2.643742 2.169850 3.017475 2.315654 14 H 2.490350 4.284154 3.489125 4.271121 3.923798 15 C 2.933507 4.894815 3.228889 2.644885 4.082201 16 O 3.810187 4.800504 3.287639 2.408825 4.124857 17 C 4.200048 3.622687 3.103458 2.486095 4.080308 18 C 3.764444 2.792916 3.033615 2.890169 4.129643 19 C 2.844306 3.751671 2.999081 2.872378 4.016190 20 H 4.701741 2.573373 3.936139 3.896927 5.023749 21 H 3.116391 4.171899 3.768775 3.818390 4.723008 22 O 3.028638 6.005894 3.924031 3.334487 4.575456 23 O 5.158329 3.805110 3.662731 3.030241 4.510195 11 12 13 14 15 11 C 0.000000 12 H 1.092908 0.000000 13 H 1.098725 1.767506 0.000000 14 H 3.935612 4.976710 4.130679 0.000000 15 C 4.112081 4.355147 5.106310 4.382006 0.000000 16 O 3.924183 3.803858 4.981100 5.352523 1.402671 17 C 3.149765 2.879805 4.242843 5.221490 2.282487 18 C 2.926414 3.096340 3.963522 4.113780 2.326985 19 C 3.486482 3.929585 4.444609 3.399898 1.478068 20 H 3.485120 3.583109 4.430935 4.592412 3.272199 21 H 4.225280 4.807900 5.070465 3.062858 2.229459 22 O 5.059284 5.367177 5.972360 4.751177 1.205601 23 O 3.378141 2.719315 4.382315 6.172559 3.423339 16 17 18 19 20 16 O 0.000000 17 C 1.402714 0.000000 18 C 2.343814 1.490052 0.000000 19 C 2.322722 2.301577 1.386307 0.000000 20 H 3.240276 2.201823 1.081994 2.206505 0.000000 21 H 3.306268 3.320322 2.183209 1.081061 2.641735 22 O 2.278353 3.425102 3.506282 2.444352 4.419588 23 O 2.279159 1.205318 2.447155 3.477004 2.838558 21 22 23 21 H 0.000000 22 O 2.844898 0.000000 23 O 4.477846 4.500984 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 2.435464 -0.250478 -0.878163 2 6 0 1.866052 0.965557 -0.522344 3 6 0 1.009439 -1.317159 0.735638 4 6 0 2.037078 -1.419259 -0.191618 5 1 0 3.060198 -0.331391 -1.764927 6 1 0 0.577908 -2.210449 1.181567 7 1 0 2.136514 1.838284 -1.112383 8 6 0 0.839455 -0.052049 1.555465 9 1 0 -0.227310 0.151915 1.697363 10 1 0 1.223657 -0.253007 2.563576 11 6 0 1.583183 1.167958 0.952802 12 1 0 1.042170 2.095820 1.154852 13 1 0 2.570158 1.250559 1.428465 14 1 0 2.399241 -2.394710 -0.506815 15 6 0 -1.737251 -0.993961 -0.147213 16 8 0 -2.177309 0.264887 0.287688 17 6 0 -1.330319 1.249988 -0.241265 18 6 0 -0.359822 0.586600 -1.156856 19 6 0 -0.550367 -0.777694 -1.001158 20 1 0 -0.130307 1.099976 -2.081236 21 1 0 -0.264305 -1.515851 -1.737354 22 8 0 -2.282320 -2.009585 0.206170 23 8 0 -1.433546 2.408678 0.074287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2189831 0.8233338 0.6360125 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.8075731343 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 -0.019045 0.010771 -0.002166 Ang= -2.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.668821897 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0093 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 -0.000966251 -0.000057618 -0.001259801 2 6 0.001004698 0.000004703 0.010937669 3 6 -0.002030619 -0.001688693 0.009145697 4 6 -0.002268312 0.002203022 -0.000538257 5 1 0.000730578 -0.000208635 -0.001996370 6 1 0.003331854 0.000539199 -0.001896809 7 1 -0.002224436 0.000313364 -0.003156482 8 6 0.001040864 0.000964279 -0.004632648 9 1 -0.001782195 -0.000118763 0.001881882 10 1 0.000983145 -0.000451347 0.000464421 11 6 0.000924335 -0.003123387 -0.001591014 12 1 0.001093250 0.000432907 -0.000934819 13 1 -0.002732551 0.000743715 -0.000635353 14 1 0.001495499 0.000811089 -0.002889128 15 6 -0.001129167 -0.004797463 0.001436728 16 8 -0.003085501 -0.001109662 0.004408382 17 6 -0.003738002 0.003887239 0.001867960 18 6 0.002201661 0.000328868 -0.008505091 19 6 0.002083815 0.002372028 -0.008888294 20 1 0.000684302 0.000120413 0.006907854 21 1 -0.000987898 -0.005398310 0.003578206 22 8 -0.000077214 0.007061436 -0.000295088 23 8 0.005448145 -0.002828385 -0.003409645 ------------------------------------------------------------------- Cartesian Forces: Max 0.010937669 RMS 0.003342856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006547066 RMS 0.001332780 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04359 0.00043 0.00365 0.00427 0.00809 Eigenvalues --- 0.00896 0.01273 0.01328 0.01706 0.01750 Eigenvalues --- 0.02099 0.02232 0.02656 0.02810 0.03013 Eigenvalues --- 0.03233 0.03379 0.03489 0.03668 0.03814 Eigenvalues --- 0.04066 0.04215 0.04351 0.04689 0.04947 Eigenvalues --- 0.05724 0.05967 0.06341 0.06718 0.07593 Eigenvalues --- 0.08330 0.09007 0.09026 0.10393 0.10968 Eigenvalues --- 0.11340 0.13657 0.16360 0.18231 0.19122 Eigenvalues --- 0.20010 0.21169 0.22075 0.24180 0.24504 Eigenvalues --- 0.25608 0.27552 0.33628 0.35416 0.38372 Eigenvalues --- 0.38989 0.39151 0.39208 0.39293 0.39408 Eigenvalues --- 0.39461 0.39535 0.39740 0.39881 0.51907 Eigenvalues --- 0.54354 0.60693 0.62790 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D5 D74 1 -0.65286 -0.57436 0.13603 0.11727 -0.11511 D32 D37 D2 D77 D31 1 -0.11497 0.09947 0.09939 -0.09135 -0.09113 RFO step: Lambda0=5.317490642D-04 Lambda=-8.54165959D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09270034 RMS(Int)= 0.00333933 Iteration 2 RMS(Cart)= 0.00458641 RMS(Int)= 0.00104639 Iteration 3 RMS(Cart)= 0.00000638 RMS(Int)= 0.00104638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62500 -0.00151 0.00000 0.00233 0.00177 2.62678 R2 2.66987 -0.00093 0.00000 -0.01212 -0.01141 2.65846 R3 2.05554 -0.00010 0.00000 -0.00015 -0.00015 2.05539 R4 2.05533 0.00014 0.00000 -0.00058 -0.00058 2.05475 R5 2.86407 0.00067 0.00000 -0.00225 -0.00166 2.86240 R6 4.43209 0.00130 0.00000 -0.07983 -0.08086 4.35123 R7 2.62275 -0.00141 0.00000 0.00529 0.00654 2.62930 R8 2.05541 0.00010 0.00000 -0.00044 -0.00044 2.05497 R9 2.86686 0.00015 0.00000 -0.00064 -0.00125 2.86561 R10 4.52765 0.00089 0.00000 -0.14248 -0.14223 4.38542 R11 2.05452 0.00007 0.00000 0.00036 0.00036 2.05488 R12 2.06985 -0.00089 0.00000 -0.00257 -0.00257 2.06728 R13 2.07378 0.00003 0.00000 0.00085 0.00085 2.07463 R14 2.93045 -0.00035 0.00000 0.00410 0.00422 2.93467 R15 2.06530 -0.00019 0.00000 -0.00035 -0.00035 2.06495 R16 2.07629 -0.00014 0.00000 0.00080 0.00080 2.07709 R17 2.65066 -0.00013 0.00000 -0.00014 0.00032 2.65098 R18 2.79314 -0.00078 0.00000 -0.00020 0.00039 2.79353 R19 2.27825 -0.00655 0.00000 -0.01437 -0.01437 2.26389 R20 2.65075 -0.00145 0.00000 -0.00053 -0.00081 2.64994 R21 2.81579 -0.00050 0.00000 -0.00879 -0.00942 2.80637 R22 2.27772 -0.00590 0.00000 -0.01310 -0.01310 2.26462 R23 2.61974 0.00056 0.00000 0.01180 0.01143 2.63117 R24 2.04467 -0.00013 0.00000 -0.00198 -0.00198 2.04270 R25 2.04291 -0.00002 0.00000 -0.00206 -0.00206 2.04085 A1 2.07617 0.00043 0.00000 -0.00190 -0.00338 2.07280 A2 2.10525 -0.00019 0.00000 -0.00213 -0.00152 2.10373 A3 2.09043 -0.00034 0.00000 0.00018 0.00059 2.09102 A4 2.05053 0.00079 0.00000 0.01172 0.00973 2.06026 A5 2.02944 0.00082 0.00000 0.02363 0.02413 2.05357 A6 1.75004 -0.00201 0.00000 -0.06295 -0.06501 1.68503 A7 2.05700 -0.00016 0.00000 0.00008 -0.00040 2.05660 A8 1.79147 -0.00119 0.00000 -0.03758 -0.03603 1.75544 A9 1.67877 0.00063 0.00000 0.03887 0.03880 1.71757 A10 2.10279 -0.00001 0.00000 -0.00719 -0.00863 2.09417 A11 2.10058 0.00053 0.00000 0.01011 0.01006 2.11064 A12 1.58509 -0.00154 0.00000 -0.02339 -0.02403 1.56107 A13 2.00300 0.00045 0.00000 0.01585 0.01623 2.01923 A14 1.79653 -0.00132 0.00000 -0.04330 -0.04238 1.75415 A15 1.70220 0.00058 0.00000 0.02177 0.02089 1.72309 A16 2.06301 0.00037 0.00000 0.00586 0.00609 2.06910 A17 2.10298 -0.00038 0.00000 -0.00455 -0.00488 2.09810 A18 2.10173 -0.00010 0.00000 -0.00496 -0.00519 2.09654 A19 1.91179 0.00049 0.00000 0.00672 0.00687 1.91866 A20 1.88020 -0.00014 0.00000 -0.00021 0.00016 1.88037 A21 1.97394 0.00013 0.00000 0.00181 0.00100 1.97494 A22 1.82975 -0.00029 0.00000 -0.00397 -0.00411 1.82564 A23 1.95082 -0.00025 0.00000 -0.00227 -0.00243 1.94839 A24 1.91046 0.00001 0.00000 -0.00251 -0.00188 1.90858 A25 1.94197 -0.00021 0.00000 0.00585 0.00540 1.94737 A26 1.96677 -0.00021 0.00000 -0.01129 -0.01097 1.95580 A27 1.83771 0.00052 0.00000 0.00487 0.00474 1.84245 A28 1.93763 0.00042 0.00000 0.00247 0.00198 1.93961 A29 1.89834 -0.00004 0.00000 0.00890 0.00963 1.90797 A30 1.87634 -0.00049 0.00000 -0.01056 -0.01063 1.86571 A31 1.87522 0.00062 0.00000 0.00040 0.00063 1.87584 A32 2.12154 -0.00071 0.00000 0.00154 0.00137 2.12291 A33 2.28584 0.00010 0.00000 -0.00148 -0.00163 2.28422 A34 1.90066 -0.00031 0.00000 0.00277 0.00201 1.90268 A35 1.88844 0.00051 0.00000 0.00324 0.00171 1.89015 A36 2.12313 -0.00138 0.00000 -0.00706 -0.00636 2.11677 A37 2.27134 0.00087 0.00000 0.00416 0.00488 2.27622 A38 1.96055 -0.00043 0.00000 -0.03196 -0.03220 1.92835 A39 1.83286 0.00032 0.00000 0.02530 0.02223 1.85509 A40 1.52393 -0.00142 0.00000 -0.02928 -0.02676 1.49717 A41 1.85418 0.00000 0.00000 0.00324 0.00475 1.85893 A42 2.03967 0.00055 0.00000 0.01185 0.01048 2.05014 A43 2.20439 0.00047 0.00000 0.00717 0.00672 2.21111 A44 1.64188 0.00054 0.00000 0.05256 0.05569 1.69757 A45 1.78597 -0.00017 0.00000 0.03882 0.03526 1.82122 A46 1.73923 -0.00236 0.00000 -0.11671 -0.11627 1.62297 A47 1.89574 -0.00068 0.00000 -0.00383 -0.00569 1.89005 A48 2.10136 0.00030 0.00000 -0.01490 -0.01465 2.08671 A49 2.16411 0.00149 0.00000 0.03828 0.03926 2.20337 D1 -3.06742 0.00116 0.00000 0.04605 0.04718 -3.02024 D2 0.63966 -0.00132 0.00000 -0.01584 -0.01607 0.62359 D3 -1.14435 -0.00119 0.00000 -0.03329 -0.03117 -1.17553 D4 -0.08736 0.00040 0.00000 0.01887 0.01929 -0.06807 D5 -2.66347 -0.00208 0.00000 -0.04301 -0.04396 -2.70743 D6 1.83570 -0.00196 0.00000 -0.06046 -0.05906 1.77664 D7 0.09228 -0.00038 0.00000 -0.02389 -0.02380 0.06848 D8 3.04662 -0.00102 0.00000 -0.04630 -0.04685 2.99978 D9 -2.88917 0.00036 0.00000 0.00327 0.00407 -2.88510 D10 0.06517 -0.00028 0.00000 -0.01915 -0.01898 0.04620 D11 -0.84733 0.00193 0.00000 0.05285 0.05265 -0.79468 D12 -3.03668 0.00170 0.00000 0.05369 0.05427 -2.98241 D13 1.20634 0.00207 0.00000 0.06927 0.06979 1.27613 D14 2.86190 -0.00088 0.00000 -0.01320 -0.01382 2.84809 D15 0.67255 -0.00112 0.00000 -0.01235 -0.01220 0.66035 D16 -1.36761 -0.00074 0.00000 0.00323 0.00332 -1.36429 D17 0.97979 0.00017 0.00000 0.00767 0.00544 0.98523 D18 -1.20957 -0.00006 0.00000 0.00851 0.00706 -1.20251 D19 3.03346 0.00032 0.00000 0.02409 0.02258 3.05603 D20 2.53228 0.00166 0.00000 0.15300 0.15061 2.68289 D21 0.52457 0.00168 0.00000 0.15010 0.14834 0.67291 D22 -1.69106 0.00157 0.00000 0.14778 0.14646 -1.54460 D23 -1.63166 0.00135 0.00000 0.12904 0.12906 -1.50261 D24 2.64382 0.00137 0.00000 0.12614 0.12678 2.77060 D25 0.42818 0.00126 0.00000 0.12382 0.12490 0.55309 D26 0.46968 0.00108 0.00000 0.13203 0.13110 0.60078 D27 -1.53803 0.00110 0.00000 0.12914 0.12882 -1.40920 D28 2.52953 0.00099 0.00000 0.12681 0.12694 2.65647 D29 2.99011 -0.00086 0.00000 -0.02422 -0.02461 2.96550 D30 0.03563 -0.00019 0.00000 -0.00187 -0.00161 0.03402 D31 -0.58388 0.00182 0.00000 0.02975 0.02956 -0.55432 D32 2.74482 0.00249 0.00000 0.05211 0.05255 2.79737 D33 1.14783 0.00164 0.00000 0.04227 0.04051 1.18834 D34 -1.80665 0.00231 0.00000 0.06463 0.06351 -1.74314 D35 2.50177 -0.00128 0.00000 0.01195 0.01147 2.51324 D36 -1.80053 -0.00144 0.00000 0.01056 0.01019 -1.79034 D37 0.31316 -0.00144 0.00000 0.00840 0.00857 0.32173 D38 -1.04884 0.00115 0.00000 0.05764 0.05763 -0.99121 D39 0.93204 0.00099 0.00000 0.05625 0.05635 0.98840 D40 3.04573 0.00099 0.00000 0.05409 0.05474 3.10047 D41 0.83672 0.00008 0.00000 0.02443 0.02514 0.86187 D42 2.81761 -0.00008 0.00000 0.02303 0.02386 2.84147 D43 -1.35189 -0.00008 0.00000 0.02087 0.02225 -1.32965 D44 2.90153 0.00134 0.00000 0.08319 0.08251 2.98404 D45 -1.46056 0.00075 0.00000 0.09887 0.09961 -1.36095 D46 0.77603 0.00134 0.00000 0.10781 0.10824 0.88427 D47 0.77943 0.00199 0.00000 0.10401 0.10265 0.88208 D48 2.70053 0.00140 0.00000 0.11968 0.11974 2.82027 D49 -1.34606 0.00200 0.00000 0.12863 0.12837 -1.21770 D50 -1.27371 0.00168 0.00000 0.09172 0.09052 -1.18319 D51 0.64738 0.00109 0.00000 0.10739 0.10762 0.75500 D52 2.88398 0.00168 0.00000 0.11633 0.11624 3.00022 D53 0.36558 -0.00060 0.00000 -0.04979 -0.05004 0.31554 D54 2.57108 -0.00071 0.00000 -0.05830 -0.05885 2.51223 D55 -1.65100 -0.00109 0.00000 -0.06426 -0.06474 -1.71574 D56 -1.80186 -0.00116 0.00000 -0.05836 -0.05806 -1.85992 D57 0.40364 -0.00128 0.00000 -0.06687 -0.06687 0.33677 D58 2.46475 -0.00165 0.00000 -0.07283 -0.07276 2.39199 D59 2.46205 -0.00067 0.00000 -0.05063 -0.05049 2.41157 D60 -1.61563 -0.00079 0.00000 -0.05914 -0.05930 -1.67493 D61 0.44548 -0.00117 0.00000 -0.06510 -0.06519 0.38029 D62 -0.00427 0.00095 0.00000 0.05672 0.05607 0.05179 D63 3.10434 0.00112 0.00000 0.06973 0.06906 -3.10978 D64 1.74003 -0.00025 0.00000 0.03778 0.03592 1.77595 D65 -0.08331 -0.00016 0.00000 -0.02229 -0.02174 -0.10505 D66 -2.73347 -0.00263 0.00000 -0.07043 -0.06985 -2.80333 D67 -1.36435 -0.00043 0.00000 0.02302 0.02120 -1.34314 D68 3.09551 -0.00034 0.00000 -0.03706 -0.03646 3.05904 D69 0.44534 -0.00280 0.00000 -0.08519 -0.08457 0.36077 D70 0.08404 -0.00128 0.00000 -0.06796 -0.06743 0.01661 D71 -3.03502 -0.00142 0.00000 -0.08251 -0.08140 -3.11641 D72 -2.12955 0.00097 0.00000 0.03709 0.03979 -2.08977 D73 -0.13483 0.00113 0.00000 0.05303 0.05264 -0.08220 D74 2.43096 0.00268 0.00000 0.08549 0.08577 2.51673 D75 0.98695 0.00109 0.00000 0.05309 0.05526 1.04221 D76 2.98167 0.00125 0.00000 0.06904 0.06811 3.04978 D77 -0.73573 0.00280 0.00000 0.10149 0.10124 -0.63449 D78 0.48922 -0.00132 0.00000 -0.11171 -0.11509 0.37412 D79 2.21093 -0.00097 0.00000 -0.04096 -0.04213 2.16879 D80 -1.44380 0.00115 0.00000 -0.00975 -0.00995 -1.45375 D81 -1.59120 -0.00098 0.00000 -0.08895 -0.09125 -1.68245 D82 0.13050 -0.00064 0.00000 -0.01820 -0.01829 0.11222 D83 2.75896 0.00149 0.00000 0.01301 0.01390 2.77286 D84 2.19731 -0.00273 0.00000 -0.12727 -0.12994 2.06736 D85 -2.36417 -0.00239 0.00000 -0.05652 -0.05698 -2.42115 D86 0.26429 -0.00026 0.00000 -0.02531 -0.02480 0.23949 Item Value Threshold Converged? Maximum Force 0.006547 0.000450 NO RMS Force 0.001333 0.000300 NO Maximum Displacement 0.378063 0.001800 NO RMS Displacement 0.093056 0.001200 NO Predicted change in Energy=-6.161011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526131 0.246843 2.601984 2 6 0 0.369677 0.874579 2.153933 3 6 0 0.605223 -1.838419 1.834130 4 6 0 1.629751 -1.150541 2.476829 5 1 0 2.401248 0.831429 2.876667 6 1 0 0.732227 -2.887606 1.577990 7 1 0 0.347101 1.961661 2.149261 8 6 0 -0.827932 -1.348188 1.906640 9 1 0 -1.334826 -1.535850 0.955542 10 1 0 -1.360089 -1.976717 2.632605 11 6 0 -0.943235 0.140676 2.332871 12 1 0 -1.765283 0.637160 1.811539 13 1 0 -1.167351 0.194930 3.407558 14 1 0 2.569907 -1.651272 2.695462 15 6 0 0.349698 -1.640473 -1.052704 16 8 0 -0.765380 -0.853024 -1.375950 17 6 0 -0.610439 0.416454 -0.800772 18 6 0 0.690907 0.448795 -0.086013 19 6 0 1.219027 -0.836948 -0.167317 20 1 0 1.245099 1.376745 -0.101194 21 1 0 2.257546 -1.109220 -0.050359 22 8 0 0.465785 -2.761838 -1.457995 23 8 0 -1.453433 1.260041 -0.918479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390032 0.000000 3 C 2.405408 2.741918 0.000000 4 C 1.406799 2.406899 1.391364 0.000000 5 H 1.087668 2.156731 3.382407 2.164089 0.000000 6 H 3.391698 3.823243 1.087443 2.151942 4.278249 7 H 2.129711 1.087326 3.821850 3.382054 2.454804 8 C 2.927326 2.536949 1.516416 2.530688 4.014882 9 H 3.751512 3.186164 2.151105 3.354324 4.822134 10 H 3.643545 3.369141 2.125827 3.105797 4.700309 11 C 2.486255 1.514718 2.561890 2.882399 3.458095 12 H 3.407427 2.175237 3.427579 3.894193 4.304906 13 H 2.811848 2.096653 3.122851 3.240420 3.663587 14 H 2.168190 3.393257 2.153347 1.087394 2.495012 15 C 4.278166 4.075341 2.904873 3.786314 5.075344 16 O 4.720666 4.090604 3.626867 4.546325 5.563242 17 C 4.021497 3.146551 3.674914 4.268089 4.771375 18 C 2.822005 2.302572 2.987581 3.163458 3.442260 19 C 2.989639 3.006480 2.320665 2.694168 3.667011 20 H 2.943268 2.470654 3.806862 3.630611 3.240634 21 H 3.067376 3.515453 2.610211 2.604326 3.514861 22 O 5.163325 5.126284 3.422022 4.408394 5.953728 23 O 4.722079 3.593330 4.627674 5.181220 5.426362 6 7 8 9 10 6 H 0.000000 7 H 4.897965 0.000000 8 C 2.216284 3.520605 0.000000 9 H 2.547036 4.060348 1.093959 0.000000 10 H 2.513905 4.319599 1.097846 1.734227 0.000000 11 C 3.542246 2.239345 1.552959 2.204794 2.178752 12 H 4.326208 2.516053 2.197561 2.374867 2.769600 13 H 4.056814 2.645413 2.179259 3.005998 2.313817 14 H 2.480793 4.276972 3.501344 4.276399 3.943949 15 C 2.936362 4.819539 3.198431 2.623284 4.076510 16 O 3.886915 4.646200 3.320316 2.495271 4.205339 17 C 4.286965 3.465147 3.239034 2.724127 4.251743 18 C 3.728564 2.720922 3.083292 3.021134 4.180979 19 C 2.736470 3.736175 2.958497 2.876012 3.973723 20 H 4.611658 2.492605 3.969145 4.031862 5.050383 21 H 2.853205 4.233018 3.661574 3.754862 4.586734 22 O 3.050249 5.944563 3.872064 3.251217 4.547883 23 O 5.311539 3.625634 3.895562 3.367942 4.805780 11 12 13 14 15 11 C 0.000000 12 H 1.092724 0.000000 13 H 1.099147 1.760786 0.000000 14 H 3.960394 4.981176 4.228787 0.000000 15 C 4.038104 4.226658 5.056093 4.356397 0.000000 16 O 3.843751 3.657942 4.913424 5.323320 1.402840 17 C 3.163309 2.864706 4.250795 5.158851 2.283918 18 C 2.935364 3.109511 3.965175 3.959486 2.327221 19 C 3.447037 3.872334 4.420328 3.268563 1.478275 20 H 3.498763 3.642517 4.419043 4.329583 3.287966 21 H 4.181749 4.764416 5.038642 2.816190 2.219642 22 O 4.978011 5.217346 5.923108 4.786637 1.197997 23 O 3.476285 2.817486 4.464403 6.141952 3.417935 16 17 18 19 20 16 O 0.000000 17 C 1.402288 0.000000 18 C 2.340821 1.485068 0.000000 19 C 2.323558 2.306345 1.392357 0.000000 20 H 3.261732 2.203313 1.080948 2.214834 0.000000 21 H 3.310726 3.334087 2.209760 1.079969 2.684707 22 O 2.272898 3.419318 3.498740 2.436888 4.424489 23 O 2.268863 1.198388 2.439121 3.479030 2.821993 21 22 23 21 H 0.000000 22 O 2.814782 0.000000 23 O 4.487582 4.488873 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 2.396814 -0.055701 -0.915120 2 6 0 1.791072 1.077636 -0.385202 3 6 0 1.083006 -1.379781 0.603665 4 6 0 2.065502 -1.313559 -0.379295 5 1 0 2.973804 0.005088 -1.835124 6 1 0 0.691631 -2.344828 0.916782 7 1 0 1.965750 2.029644 -0.880627 8 6 0 0.882448 -0.239769 1.583290 9 1 0 -0.181817 -0.124740 1.808799 10 1 0 1.337270 -0.535122 2.537841 11 6 0 1.513703 1.095628 1.103796 12 1 0 0.898114 1.949765 1.396279 13 1 0 2.493154 1.228152 1.584665 14 1 0 2.420635 -2.223009 -0.858052 15 6 0 -1.700857 -1.008991 -0.138568 16 8 0 -2.150185 0.238723 0.318899 17 6 0 -1.347510 1.245283 -0.236944 18 6 0 -0.339443 0.603907 -1.118910 19 6 0 -0.505375 -0.771008 -0.974920 20 1 0 -0.059751 1.129676 -2.021012 21 1 0 -0.184212 -1.529519 -1.673382 22 8 0 -2.249501 -2.027324 0.173174 23 8 0 -1.524156 2.400230 0.029562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2125697 0.8299726 0.6416863 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.5090250154 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.95D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999489 -0.029075 -0.001572 -0.013197 Ang= -3.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.673880151 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0091 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 -0.000853427 -0.000925573 0.002053499 2 6 0.001532852 0.000037413 0.003521575 3 6 0.001110372 0.001550980 0.002434815 4 6 -0.003601406 0.000345106 0.004310624 5 1 0.000366552 -0.000136534 -0.001273420 6 1 0.001285771 0.000125740 -0.000449927 7 1 -0.002341354 0.000074932 -0.000966356 8 6 -0.000188971 -0.000548071 -0.000875220 9 1 -0.000987523 0.000220686 -0.000055456 10 1 0.001060327 -0.000058810 0.000663915 11 6 0.002020832 -0.001691395 -0.000789314 12 1 0.000732395 0.000535076 -0.001100746 13 1 -0.001772842 -0.000138789 -0.000648702 14 1 0.000630765 0.000377904 -0.001664848 15 6 -0.002738103 0.007687929 0.003415388 16 8 -0.002064416 -0.001889696 0.003001512 17 6 0.003427433 -0.004281312 0.000491533 18 6 0.002774883 0.001777823 -0.003863278 19 6 0.001887333 -0.001460055 -0.004705534 20 1 0.000679657 -0.000604999 0.002514618 21 1 -0.000589963 -0.000622183 -0.001467943 22 8 0.001113553 -0.005621700 -0.002829751 23 8 -0.003484718 0.005245528 -0.001716983 ------------------------------------------------------------------- Cartesian Forces: Max 0.007687929 RMS 0.002298713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006324326 RMS 0.001094775 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04232 -0.00042 0.00095 0.00402 0.00744 Eigenvalues --- 0.00913 0.01259 0.01540 0.01725 0.01810 Eigenvalues --- 0.02171 0.02216 0.02679 0.02903 0.03002 Eigenvalues --- 0.03221 0.03451 0.03514 0.03628 0.03798 Eigenvalues --- 0.04093 0.04197 0.04330 0.04669 0.04993 Eigenvalues --- 0.05675 0.05959 0.06325 0.06684 0.07568 Eigenvalues --- 0.08311 0.08992 0.09005 0.10357 0.10925 Eigenvalues --- 0.11257 0.13595 0.16323 0.18121 0.19085 Eigenvalues --- 0.19976 0.21102 0.22061 0.24160 0.24454 Eigenvalues --- 0.25572 0.27504 0.33519 0.35310 0.38371 Eigenvalues --- 0.38989 0.39151 0.39208 0.39293 0.39407 Eigenvalues --- 0.39461 0.39534 0.39739 0.39876 0.51732 Eigenvalues --- 0.54139 0.60684 0.63021 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D74 D5 1 0.64233 0.57390 -0.14233 0.12603 -0.12248 D32 D77 D2 D37 D84 1 0.12038 0.10423 -0.10315 -0.10054 -0.09972 RFO step: Lambda0=3.249044735D-04 Lambda=-7.47510466D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.793 Iteration 1 RMS(Cart)= 0.13899057 RMS(Int)= 0.00662325 Iteration 2 RMS(Cart)= 0.00897537 RMS(Int)= 0.00173470 Iteration 3 RMS(Cart)= 0.00002923 RMS(Int)= 0.00173460 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00173460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62678 0.00005 0.00000 0.00467 0.00326 2.63004 R2 2.65846 -0.00036 0.00000 -0.01289 -0.01437 2.64409 R3 2.05539 -0.00010 0.00000 -0.00037 -0.00037 2.05502 R4 2.05475 0.00013 0.00000 -0.00030 -0.00030 2.05445 R5 2.86240 -0.00085 0.00000 0.00236 0.00420 2.86661 R6 4.35123 0.00184 0.00000 -0.13417 -0.13392 4.21731 R7 2.62930 -0.00069 0.00000 -0.00491 -0.00492 2.62438 R8 2.05497 0.00014 0.00000 0.00102 0.00102 2.05599 R9 2.86561 -0.00060 0.00000 0.00637 0.00581 2.87142 R10 4.38542 0.00263 0.00000 0.00881 0.00825 4.39367 R11 2.05488 0.00004 0.00000 -0.00010 -0.00010 2.05478 R12 2.06728 0.00047 0.00000 -0.00164 -0.00164 2.06564 R13 2.07463 -0.00004 0.00000 -0.00041 -0.00041 2.07422 R14 2.93467 -0.00137 0.00000 0.00807 0.00968 2.94434 R15 2.06495 0.00021 0.00000 0.00027 0.00027 2.06522 R16 2.07709 -0.00028 0.00000 -0.00073 -0.00073 2.07636 R17 2.65098 0.00018 0.00000 0.00375 0.00463 2.65562 R18 2.79353 -0.00020 0.00000 -0.00447 -0.00366 2.78987 R19 2.26389 0.00632 0.00000 0.01232 0.01232 2.27621 R20 2.64994 0.00041 0.00000 -0.00558 -0.00588 2.64406 R21 2.80637 0.00063 0.00000 -0.00696 -0.00800 2.79837 R22 2.26462 0.00632 0.00000 0.01352 0.01352 2.27814 R23 2.63117 -0.00036 0.00000 0.01545 0.01538 2.64655 R24 2.04270 -0.00020 0.00000 -0.00150 -0.00150 2.04119 R25 2.04085 -0.00057 0.00000 -0.00242 -0.00242 2.03843 A1 2.07280 -0.00007 0.00000 -0.00092 -0.00231 2.07049 A2 2.10373 0.00005 0.00000 -0.00474 -0.00427 2.09946 A3 2.09102 -0.00012 0.00000 0.00080 0.00105 2.09207 A4 2.06026 0.00086 0.00000 0.02791 0.02763 2.08789 A5 2.05357 -0.00031 0.00000 0.01238 0.01333 2.06690 A6 1.68503 0.00155 0.00000 0.03824 0.03762 1.72266 A7 2.05660 -0.00032 0.00000 -0.02854 -0.02921 2.02739 A8 1.75544 -0.00025 0.00000 -0.02260 -0.02186 1.73358 A9 1.71757 -0.00176 0.00000 -0.03817 -0.04076 1.67681 A10 2.09417 0.00023 0.00000 0.00965 0.00905 2.10321 A11 2.11064 -0.00025 0.00000 0.00855 0.01002 2.12066 A12 1.56107 0.00241 0.00000 0.09433 0.09472 1.65578 A13 2.01923 0.00002 0.00000 -0.01713 -0.01779 2.00144 A14 1.75415 -0.00071 0.00000 -0.03772 -0.03674 1.71741 A15 1.72309 -0.00176 0.00000 -0.06023 -0.06470 1.65839 A16 2.06910 0.00011 0.00000 -0.00228 -0.00231 2.06679 A17 2.09810 -0.00015 0.00000 0.00041 0.00004 2.09813 A18 2.09654 -0.00017 0.00000 0.00002 0.00014 2.09668 A19 1.91866 0.00010 0.00000 0.00335 0.00442 1.92308 A20 1.88037 -0.00013 0.00000 -0.00191 -0.00115 1.87922 A21 1.97494 0.00013 0.00000 -0.00683 -0.00976 1.96518 A22 1.82564 0.00020 0.00000 0.00322 0.00276 1.82840 A23 1.94839 -0.00025 0.00000 0.00650 0.00664 1.95503 A24 1.90858 -0.00005 0.00000 -0.00391 -0.00233 1.90626 A25 1.94737 0.00044 0.00000 0.00641 0.00519 1.95256 A26 1.95580 -0.00060 0.00000 -0.01980 -0.01938 1.93642 A27 1.84245 0.00053 0.00000 0.01316 0.01349 1.85593 A28 1.93961 0.00022 0.00000 0.00420 0.00399 1.94361 A29 1.90797 -0.00056 0.00000 0.00068 0.00149 1.90946 A30 1.86571 -0.00006 0.00000 -0.00428 -0.00441 1.86130 A31 1.87584 0.00040 0.00000 0.00807 0.00870 1.88454 A32 2.12291 -0.00013 0.00000 -0.00657 -0.00693 2.11598 A33 2.28422 -0.00028 0.00000 -0.00165 -0.00195 2.28227 A34 1.90268 -0.00033 0.00000 -0.00132 -0.00162 1.90106 A35 1.89015 -0.00014 0.00000 0.00103 -0.00107 1.88908 A36 2.11677 0.00056 0.00000 0.00545 0.00643 2.12321 A37 2.27622 -0.00042 0.00000 -0.00660 -0.00558 2.27064 A38 1.92835 -0.00192 0.00000 -0.16819 -0.16619 1.76216 A39 1.85509 0.00069 0.00000 0.08224 0.07772 1.93281 A40 1.49717 0.00043 0.00000 0.06359 0.06586 1.56304 A41 1.85893 0.00019 0.00000 0.00883 0.01088 1.86981 A42 2.05014 0.00065 0.00000 0.00740 0.00878 2.05893 A43 2.21111 -0.00048 0.00000 -0.01463 -0.01800 2.19311 A44 1.69757 -0.00081 0.00000 -0.02780 -0.02462 1.67295 A45 1.82122 -0.00074 0.00000 -0.03277 -0.03873 1.78249 A46 1.62297 0.00088 0.00000 0.04209 0.04307 1.66604 A47 1.89005 -0.00007 0.00000 -0.01116 -0.01395 1.87610 A48 2.08671 0.00080 0.00000 0.01480 0.01479 2.10149 A49 2.20337 -0.00044 0.00000 0.00286 0.00605 2.20942 D1 -3.02024 0.00013 0.00000 0.02714 0.02855 -2.99169 D2 0.62359 -0.00025 0.00000 0.01123 0.01159 0.63518 D3 -1.17553 0.00098 0.00000 0.03072 0.03390 -1.14163 D4 -0.06807 -0.00071 0.00000 -0.00187 -0.00186 -0.06993 D5 -2.70743 -0.00109 0.00000 -0.01779 -0.01882 -2.72625 D6 1.77664 0.00013 0.00000 0.00170 0.00348 1.78012 D7 0.06848 0.00008 0.00000 -0.03283 -0.03325 0.03523 D8 2.99978 -0.00104 0.00000 -0.04267 -0.04433 2.95545 D9 -2.88510 0.00090 0.00000 -0.00342 -0.00238 -2.88748 D10 0.04620 -0.00022 0.00000 -0.01325 -0.01346 0.03274 D11 -0.79468 0.00033 0.00000 0.04789 0.04771 -0.74696 D12 -2.98241 0.00016 0.00000 0.05262 0.05331 -2.92910 D13 1.27613 0.00022 0.00000 0.06006 0.06064 1.33677 D14 2.84809 -0.00039 0.00000 0.01561 0.01526 2.86335 D15 0.66035 -0.00056 0.00000 0.02035 0.02086 0.68121 D16 -1.36429 -0.00050 0.00000 0.02778 0.02819 -1.33611 D17 0.98523 0.00105 0.00000 0.07381 0.07129 1.05651 D18 -1.20251 0.00088 0.00000 0.07855 0.07689 -1.12562 D19 3.05603 0.00094 0.00000 0.08598 0.08421 3.14024 D20 2.68289 -0.00054 0.00000 0.08315 0.08241 2.76530 D21 0.67291 -0.00018 0.00000 0.11133 0.11639 0.78929 D22 -1.54460 0.00011 0.00000 0.09640 0.09385 -1.45075 D23 -1.50261 0.00074 0.00000 0.11769 0.11642 -1.38619 D24 2.77060 0.00110 0.00000 0.14586 0.15039 2.92099 D25 0.55309 0.00139 0.00000 0.13094 0.12786 0.68094 D26 0.60078 -0.00020 0.00000 0.06960 0.06949 0.67027 D27 -1.40920 0.00016 0.00000 0.09777 0.10347 -1.30574 D28 2.65647 0.00045 0.00000 0.08284 0.08093 2.73741 D29 2.96550 -0.00026 0.00000 -0.00623 -0.00731 2.95819 D30 0.03402 0.00086 0.00000 0.00355 0.00376 0.03778 D31 -0.55432 -0.00024 0.00000 -0.00655 -0.00708 -0.56141 D32 2.79737 0.00087 0.00000 0.00323 0.00399 2.80136 D33 1.18834 -0.00087 0.00000 -0.01897 -0.02314 1.16521 D34 -1.74314 0.00024 0.00000 -0.00920 -0.01206 -1.75521 D35 2.51324 0.00033 0.00000 0.06946 0.06856 2.58180 D36 -1.79034 0.00055 0.00000 0.07392 0.07345 -1.71689 D37 0.32173 0.00048 0.00000 0.06338 0.06368 0.38541 D38 -0.99121 0.00039 0.00000 0.07440 0.07392 -0.91729 D39 0.98840 0.00061 0.00000 0.07886 0.07880 1.06720 D40 3.10047 0.00054 0.00000 0.06831 0.06904 -3.11368 D41 0.86187 -0.00139 0.00000 -0.00693 -0.00524 0.85663 D42 2.84147 -0.00117 0.00000 -0.00247 -0.00035 2.84112 D43 -1.32965 -0.00124 0.00000 -0.01302 -0.01012 -1.33976 D44 2.98404 0.00209 0.00000 0.20015 0.19926 -3.09988 D45 -1.36095 0.00158 0.00000 0.17164 0.16932 -1.19163 D46 0.88427 0.00123 0.00000 0.18135 0.18034 1.06461 D47 0.88208 0.00142 0.00000 0.17422 0.17470 1.05678 D48 2.82027 0.00091 0.00000 0.14572 0.14476 2.96503 D49 -1.21770 0.00056 0.00000 0.15542 0.15578 -1.06192 D50 -1.18319 0.00212 0.00000 0.22028 0.21739 -0.96580 D51 0.75500 0.00160 0.00000 0.19178 0.18745 0.94245 D52 3.00022 0.00126 0.00000 0.20149 0.19846 -3.08450 D53 0.31554 -0.00033 0.00000 -0.07899 -0.07903 0.23651 D54 2.51223 -0.00062 0.00000 -0.09698 -0.09756 2.41466 D55 -1.71574 -0.00090 0.00000 -0.09930 -0.09966 -1.81540 D56 -1.85992 -0.00037 0.00000 -0.08332 -0.08258 -1.94250 D57 0.33677 -0.00065 0.00000 -0.10131 -0.10111 0.23566 D58 2.39199 -0.00094 0.00000 -0.10363 -0.10321 2.28878 D59 2.41157 -0.00044 0.00000 -0.08862 -0.08837 2.32319 D60 -1.67493 -0.00073 0.00000 -0.10661 -0.10691 -1.78184 D61 0.38029 -0.00101 0.00000 -0.10893 -0.10901 0.27128 D62 0.05179 0.00088 0.00000 0.02937 0.02834 0.08013 D63 -3.10978 0.00055 0.00000 0.02278 0.02107 -3.08871 D64 1.77595 -0.00134 0.00000 -0.03245 -0.03631 1.73963 D65 -0.10505 -0.00020 0.00000 0.01641 0.01732 -0.08774 D66 -2.80333 -0.00063 0.00000 0.00334 0.00242 -2.80091 D67 -1.34314 -0.00097 0.00000 -0.02497 -0.02805 -1.37119 D68 3.05904 0.00017 0.00000 0.02389 0.02558 3.08462 D69 0.36077 -0.00026 0.00000 0.01082 0.01068 0.37145 D70 0.01661 -0.00122 0.00000 -0.06052 -0.05975 -0.04315 D71 -3.11641 -0.00076 0.00000 -0.04698 -0.04603 3.12074 D72 -2.08977 0.00113 0.00000 0.05203 0.05393 -2.03584 D73 -0.08220 0.00108 0.00000 0.06954 0.06965 -0.01255 D74 2.51673 0.00141 0.00000 0.06671 0.06576 2.58249 D75 1.04221 0.00061 0.00000 0.03692 0.03874 1.08095 D76 3.04978 0.00057 0.00000 0.05443 0.05446 3.10424 D77 -0.63449 0.00090 0.00000 0.05160 0.05058 -0.58391 D78 0.37412 -0.00110 0.00000 -0.15304 -0.15616 0.21797 D79 2.16879 -0.00232 0.00000 -0.20057 -0.20200 1.96679 D80 -1.45375 -0.00145 0.00000 -0.18293 -0.18361 -1.63736 D81 -1.68245 0.00068 0.00000 -0.00400 -0.00621 -1.68867 D82 0.11222 -0.00053 0.00000 -0.05153 -0.05206 0.06016 D83 2.77286 0.00034 0.00000 -0.03388 -0.03367 2.73919 D84 2.06736 -0.00019 0.00000 -0.01099 -0.01406 2.05331 D85 -2.42115 -0.00141 0.00000 -0.05853 -0.05990 -2.48105 D86 0.23949 -0.00053 0.00000 -0.04088 -0.04151 0.19798 Item Value Threshold Converged? Maximum Force 0.006324 0.000450 NO RMS Force 0.001095 0.000300 NO Maximum Displacement 0.622178 0.001800 NO RMS Displacement 0.141030 0.001200 NO Predicted change in Energy=-6.394516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490430 0.285947 2.657656 2 6 0 0.353274 0.861327 2.098374 3 6 0 0.711544 -1.831243 1.853437 4 6 0 1.663050 -1.098439 2.550788 5 1 0 2.318661 0.911510 2.982151 6 1 0 0.892880 -2.874145 1.602083 7 1 0 0.268601 1.943969 2.046911 8 6 0 -0.750909 -1.419256 1.834635 9 1 0 -1.208516 -1.696119 0.881329 10 1 0 -1.277278 -2.024663 2.583772 11 6 0 -0.951781 0.090695 2.162214 12 1 0 -1.704575 0.542486 1.511408 13 1 0 -1.322164 0.194808 3.191416 14 1 0 2.612972 -1.553832 2.820197 15 6 0 0.169401 -1.614140 -0.965132 16 8 0 -0.921449 -0.744897 -1.136326 17 6 0 -0.582630 0.513933 -0.628150 18 6 0 0.777851 0.429242 -0.049544 19 6 0 1.214176 -0.891478 -0.212953 20 1 0 1.402999 1.308970 -0.094235 21 1 0 2.237266 -1.232633 -0.234670 22 8 0 0.136543 -2.746058 -1.375673 23 8 0 -1.348987 1.443232 -0.677459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391755 0.000000 3 C 2.394979 2.727322 0.000000 4 C 1.399194 2.400182 1.388763 0.000000 5 H 1.087471 2.155534 3.373353 2.157730 0.000000 6 H 3.384891 3.806735 1.087983 2.155536 4.274182 7 H 2.148235 1.087167 3.806029 3.384469 2.478587 8 C 2.934055 2.547515 1.519492 2.538305 4.021383 9 H 3.790545 3.234333 2.156359 3.374937 4.863554 10 H 3.606186 3.350111 2.127490 3.082937 4.659463 11 C 2.499595 1.516943 2.560437 2.898684 3.470133 12 H 3.404079 2.163546 3.404292 3.887653 4.299499 13 H 2.864243 2.108572 3.167182 3.315780 3.716593 14 H 2.161321 3.385300 2.151049 1.087344 2.488124 15 C 4.298842 3.942946 2.878434 3.854689 5.155509 16 O 4.612385 3.829903 3.575681 4.516572 5.495802 17 C 3.891797 2.903539 3.651439 4.212893 4.648638 18 C 2.803076 2.231707 2.955592 3.143105 3.434800 19 C 3.114971 3.025841 2.325029 2.807593 3.831363 20 H 2.937196 2.471809 3.759318 3.585999 3.234279 21 H 3.351030 3.657485 2.654497 2.847193 3.866770 22 O 5.224348 5.012904 3.405094 4.523490 6.093445 23 O 4.530407 3.307802 4.623138 5.094510 5.208370 6 7 8 9 10 6 H 0.000000 7 H 4.878712 0.000000 8 C 2.207447 3.520759 0.000000 9 H 2.514577 4.097645 1.093092 0.000000 10 H 2.528817 4.292785 1.097628 1.735218 0.000000 11 C 3.536495 2.221993 1.558079 2.213432 2.181375 12 H 4.292827 2.478779 2.205082 2.377903 2.814747 13 H 4.104982 2.626783 2.184580 2.987478 2.301586 14 H 2.487116 4.281199 3.507868 4.287566 3.925764 15 C 2.949852 4.662874 2.953582 2.305384 3.854365 16 O 3.914635 4.333499 3.051303 2.249035 3.950132 17 C 4.316265 3.150485 3.135418 2.748561 4.152523 18 C 3.695060 2.636069 3.050275 3.054396 4.144823 19 C 2.707130 3.747114 2.886645 2.777469 3.913198 20 H 4.542705 2.504913 3.975308 4.099060 5.046653 21 H 2.806350 4.378591 3.639511 3.651532 4.574161 22 O 3.074977 5.807571 3.585255 2.829419 4.265736 23 O 5.372339 3.207728 3.855146 3.507858 4.760994 11 12 13 14 15 11 C 0.000000 12 H 1.092869 0.000000 13 H 1.098763 1.757710 0.000000 14 H 3.980562 4.974806 4.322134 0.000000 15 C 3.734141 3.781015 4.772207 4.505928 0.000000 16 O 3.402866 3.046495 4.446680 5.366617 1.405292 17 C 2.846320 2.416047 3.903567 5.136012 2.282061 18 C 2.828093 2.934593 3.868959 3.941530 2.320329 19 C 3.361168 3.680867 4.382096 3.405193 1.476337 20 H 3.481485 3.580866 4.411730 4.260702 3.290107 21 H 4.203127 4.662398 5.142490 3.094598 2.226025 22 O 4.663503 4.747576 5.624484 5.015918 1.204517 23 O 3.170311 2.393517 4.065399 6.075616 3.425753 16 17 18 19 20 16 O 0.000000 17 C 1.399175 0.000000 18 C 2.333949 1.480834 0.000000 19 C 2.331308 2.318638 1.400494 0.000000 20 H 3.272213 2.204512 1.080152 2.211724 0.000000 21 H 3.320896 3.340230 2.219458 1.078690 2.678707 22 O 2.276242 3.421044 3.500347 2.439811 4.437257 23 O 2.276237 1.205542 2.438420 3.498063 2.816310 21 22 23 21 H 0.000000 22 O 2.829378 0.000000 23 O 4.496390 4.499383 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 2.458872 0.125061 -0.741199 2 6 0 1.666860 1.134326 -0.201677 3 6 0 1.109804 -1.454555 0.450754 4 6 0 2.186521 -1.201422 -0.389047 5 1 0 3.130609 0.338524 -1.569327 6 1 0 0.761785 -2.472858 0.610910 7 1 0 1.770082 2.152533 -0.568463 8 6 0 0.690405 -0.464614 1.524522 9 1 0 -0.391223 -0.508470 1.676203 10 1 0 1.120177 -0.803223 2.476062 11 6 0 1.180200 0.984291 1.227227 12 1 0 0.405930 1.720957 1.455686 13 1 0 2.038177 1.219136 1.872210 14 1 0 2.667841 -2.018617 -0.920874 15 6 0 -1.657043 -0.986608 -0.190312 16 8 0 -2.023839 0.263752 0.335906 17 6 0 -1.233657 1.254855 -0.256561 18 6 0 -0.271026 0.596188 -1.168902 19 6 0 -0.500907 -0.782792 -1.085509 20 1 0 0.033076 1.131274 -2.056558 21 1 0 -0.248752 -1.522805 -1.828724 22 8 0 -2.236984 -1.992990 0.128631 23 8 0 -1.372661 2.421136 0.015100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2186705 0.8794208 0.6698760 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.7945588651 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999285 -0.029341 0.023374 -0.004802 Ang= -4.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.673883506 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0091 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 0.001514879 0.002001520 0.000194836 2 6 -0.004361445 -0.000851037 -0.004205739 3 6 -0.005135173 -0.003815356 -0.005191103 4 6 -0.000255269 -0.001710053 0.001731938 5 1 0.000428129 -0.000032588 -0.000313949 6 1 0.002102808 0.000243420 0.001031050 7 1 0.000175725 0.000220672 0.000670498 8 6 0.000528106 -0.000135910 0.005087308 9 1 -0.001801992 -0.000050169 0.005037276 10 1 0.001234143 0.000080381 0.001228315 11 6 -0.000157590 -0.002956984 0.003991658 12 1 0.000218960 -0.000219027 0.002768256 13 1 -0.000724036 -0.000360565 -0.000500112 14 1 0.000333623 0.000246574 -0.000789032 15 6 0.002361889 -0.003274782 -0.002569226 16 8 0.000445914 0.000998158 -0.000894447 17 6 -0.001232800 0.003462005 -0.006589250 18 6 0.004482038 0.003845570 -0.002225994 19 6 -0.005381164 0.002215697 0.002149026 20 1 0.000971825 0.000449263 0.001169894 21 1 0.000662064 -0.001000673 -0.000108933 22 8 -0.000003693 0.004451085 0.000906657 23 8 0.003593059 -0.003807203 -0.002578927 ------------------------------------------------------------------- Cartesian Forces: Max 0.006589250 RMS 0.002510237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011085548 RMS 0.002828212 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04175 -0.00981 0.00076 0.00401 0.00747 Eigenvalues --- 0.00913 0.01262 0.01560 0.01726 0.01935 Eigenvalues --- 0.02197 0.02373 0.02676 0.02909 0.03003 Eigenvalues --- 0.03213 0.03456 0.03588 0.03756 0.03996 Eigenvalues --- 0.04162 0.04287 0.04426 0.04700 0.05646 Eigenvalues --- 0.05883 0.06057 0.06450 0.07426 0.07870 Eigenvalues --- 0.08362 0.08980 0.09207 0.10295 0.10877 Eigenvalues --- 0.11124 0.13545 0.16362 0.18011 0.19022 Eigenvalues --- 0.19971 0.21055 0.22058 0.24179 0.24416 Eigenvalues --- 0.25525 0.27471 0.33424 0.35153 0.38371 Eigenvalues --- 0.39004 0.39152 0.39209 0.39292 0.39405 Eigenvalues --- 0.39459 0.39550 0.39738 0.39870 0.51374 Eigenvalues --- 0.54113 0.60676 0.63141 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D74 D5 1 0.64424 0.56362 -0.14700 0.13800 -0.12569 D32 D77 D2 D37 D31 1 0.12188 0.11432 -0.10237 -0.09580 0.09551 RFO step: Lambda0=5.776941751D-04 Lambda=-2.00451886D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.796 Iteration 1 RMS(Cart)= 0.14030243 RMS(Int)= 0.00664579 Iteration 2 RMS(Cart)= 0.00946852 RMS(Int)= 0.00154246 Iteration 3 RMS(Cart)= 0.00003604 RMS(Int)= 0.00154223 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00154223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63004 -0.00004 0.00000 0.02537 0.02415 2.65418 R2 2.64409 -0.00137 0.00000 -0.01338 -0.01350 2.63059 R3 2.05502 0.00021 0.00000 0.00024 0.00024 2.05526 R4 2.05445 0.00017 0.00000 0.00016 0.00016 2.05461 R5 2.86661 0.00347 0.00000 0.00648 0.00758 2.87418 R6 4.21731 0.00666 0.00000 -0.08937 -0.09073 4.12658 R7 2.62438 -0.00084 0.00000 0.01852 0.01963 2.64401 R8 2.05599 -0.00011 0.00000 -0.00041 -0.00041 2.05558 R9 2.87142 -0.00008 0.00000 -0.00448 -0.00543 2.86599 R10 4.39367 0.00627 0.00000 -0.03662 -0.03550 4.35817 R11 2.05478 -0.00001 0.00000 0.00020 0.00020 2.05499 R12 2.06564 -0.00362 0.00000 -0.00545 -0.00545 2.06020 R13 2.07422 0.00020 0.00000 -0.00035 -0.00035 2.07387 R14 2.94434 0.00042 0.00000 0.00610 0.00656 2.95090 R15 2.06522 -0.00189 0.00000 -0.00374 -0.00374 2.06148 R16 2.07636 -0.00026 0.00000 -0.00273 -0.00273 2.07363 R17 2.65562 -0.00203 0.00000 -0.01033 -0.01033 2.64528 R18 2.78987 -0.00074 0.00000 -0.00346 -0.00240 2.78747 R19 2.27621 -0.00450 0.00000 -0.00215 -0.00215 2.27406 R20 2.64406 -0.00244 0.00000 -0.00898 -0.01000 2.63406 R21 2.79837 0.00219 0.00000 0.01753 0.01685 2.81522 R22 2.27814 -0.00511 0.00000 -0.00669 -0.00669 2.27146 R23 2.64655 0.00316 0.00000 0.01541 0.01591 2.66246 R24 2.04119 0.00089 0.00000 0.00257 0.00257 2.04376 R25 2.03843 0.00095 0.00000 0.00261 0.00261 2.04104 A1 2.07049 0.00059 0.00000 -0.00810 -0.01118 2.05930 A2 2.09946 -0.00029 0.00000 0.00006 0.00160 2.10106 A3 2.09207 -0.00025 0.00000 0.00723 0.00854 2.10062 A4 2.08789 0.00010 0.00000 -0.01595 -0.01788 2.07001 A5 2.06690 -0.00310 0.00000 -0.01524 -0.01257 2.05433 A6 1.72266 -0.00568 0.00000 -0.07560 -0.07772 1.64494 A7 2.02739 0.00156 0.00000 0.01062 0.00914 2.03652 A8 1.73358 -0.00201 0.00000 -0.02916 -0.02989 1.70368 A9 1.67681 0.01109 0.00000 0.15364 0.15227 1.82908 A10 2.10321 -0.00088 0.00000 -0.02479 -0.02614 2.07707 A11 2.12066 -0.00181 0.00000 -0.02368 -0.02259 2.09807 A12 1.65578 -0.00745 0.00000 -0.05913 -0.05753 1.59826 A13 2.00144 0.00182 0.00000 0.03598 0.03567 2.03711 A14 1.71741 0.00014 0.00000 -0.00856 -0.01053 1.70688 A15 1.65839 0.01018 0.00000 0.10607 0.10275 1.76113 A16 2.06679 0.00095 0.00000 0.00098 0.00019 2.06698 A17 2.09813 -0.00062 0.00000 -0.00271 -0.00251 2.09562 A18 2.09668 -0.00034 0.00000 -0.00014 0.00024 2.09692 A19 1.92308 0.00207 0.00000 0.02020 0.02068 1.94375 A20 1.87922 -0.00127 0.00000 -0.01814 -0.01652 1.86270 A21 1.96518 0.00018 0.00000 0.00231 -0.00086 1.96432 A22 1.82840 -0.00046 0.00000 0.00461 0.00420 1.83260 A23 1.95503 -0.00249 0.00000 -0.01572 -0.01482 1.94021 A24 1.90626 0.00196 0.00000 0.00651 0.00746 1.91371 A25 1.95256 -0.00015 0.00000 -0.00047 -0.00198 1.95058 A26 1.93642 0.00088 0.00000 -0.00114 0.00006 1.93649 A27 1.85593 -0.00016 0.00000 0.00570 0.00542 1.86135 A28 1.94361 -0.00061 0.00000 0.00211 0.00154 1.94515 A29 1.90946 0.00075 0.00000 0.00995 0.01139 1.92084 A30 1.86130 -0.00071 0.00000 -0.01653 -0.01674 1.84456 A31 1.88454 0.00181 0.00000 0.00559 0.00701 1.89155 A32 2.11598 -0.00130 0.00000 -0.00036 -0.00116 2.11482 A33 2.28227 -0.00046 0.00000 -0.00472 -0.00550 2.27677 A34 1.90106 -0.00059 0.00000 0.00185 0.00148 1.90254 A35 1.88908 0.00183 0.00000 0.00356 0.00239 1.89147 A36 2.12321 -0.00205 0.00000 -0.00269 -0.00220 2.12100 A37 2.27064 0.00023 0.00000 -0.00043 0.00006 2.27070 A38 1.76216 0.00772 0.00000 0.03538 0.03539 1.79755 A39 1.93281 -0.00372 0.00000 -0.01638 -0.02071 1.91209 A40 1.56304 -0.00088 0.00000 0.04014 0.04365 1.60669 A41 1.86981 -0.00250 0.00000 -0.01168 -0.00969 1.86011 A42 2.05893 -0.00166 0.00000 -0.01934 -0.02172 2.03720 A43 2.19311 0.00274 0.00000 -0.00439 -0.00531 2.18779 A44 1.67295 0.00496 0.00000 0.10106 0.10398 1.77693 A45 1.78249 0.00241 0.00000 0.04218 0.03649 1.81898 A46 1.66604 -0.00438 0.00000 -0.07372 -0.07190 1.59414 A47 1.87610 -0.00053 0.00000 0.00098 -0.00220 1.87390 A48 2.10149 -0.00209 0.00000 -0.03992 -0.03895 2.06254 A49 2.20942 0.00158 0.00000 0.01353 0.01442 2.22384 D1 -2.99169 0.00007 0.00000 0.00789 0.00881 -2.98288 D2 0.63518 0.00289 0.00000 0.05109 0.05105 0.68623 D3 -1.14163 -0.00591 0.00000 -0.08013 -0.07743 -1.21906 D4 -0.06993 0.00030 0.00000 0.00466 0.00462 -0.06531 D5 -2.72625 0.00312 0.00000 0.04786 0.04687 -2.67938 D6 1.78012 -0.00568 0.00000 -0.08336 -0.08161 1.69851 D7 0.03523 -0.00048 0.00000 -0.02038 -0.02044 0.01479 D8 2.95545 -0.00061 0.00000 -0.02986 -0.03068 2.92477 D9 -2.88748 -0.00071 0.00000 -0.01625 -0.01536 -2.90284 D10 0.03274 -0.00083 0.00000 -0.02573 -0.02560 0.00714 D11 -0.74696 -0.00214 0.00000 -0.00200 -0.00228 -0.74924 D12 -2.92910 -0.00189 0.00000 -0.00355 -0.00287 -2.93197 D13 1.33677 -0.00141 0.00000 0.01340 0.01389 1.35066 D14 2.86335 0.00092 0.00000 0.04672 0.04643 2.90977 D15 0.68121 0.00117 0.00000 0.04516 0.04584 0.72705 D16 -1.33611 0.00166 0.00000 0.06211 0.06260 -1.27351 D17 1.05651 -0.00303 0.00000 -0.00410 -0.00775 1.04876 D18 -1.12562 -0.00278 0.00000 -0.00565 -0.00834 -1.13396 D19 3.14024 -0.00229 0.00000 0.01130 0.00842 -3.13452 D20 2.76530 0.00294 0.00000 0.17600 0.17306 2.93836 D21 0.78929 0.00334 0.00000 0.17782 0.17475 0.96404 D22 -1.45075 0.00180 0.00000 0.16828 0.16610 -1.28465 D23 -1.38619 0.00082 0.00000 0.12900 0.12913 -1.25706 D24 2.92099 0.00122 0.00000 0.13082 0.13082 3.05181 D25 0.68094 -0.00032 0.00000 0.12129 0.12217 0.80312 D26 0.67027 0.00470 0.00000 0.17112 0.17161 0.84188 D27 -1.30574 0.00510 0.00000 0.17293 0.17329 -1.13244 D28 2.73741 0.00356 0.00000 0.16340 0.16465 2.90205 D29 2.95819 -0.00092 0.00000 -0.02798 -0.02890 2.92929 D30 0.03778 -0.00075 0.00000 -0.01817 -0.01829 0.01949 D31 -0.56141 -0.00327 0.00000 -0.05966 -0.05935 -0.62076 D32 2.80136 -0.00311 0.00000 -0.04985 -0.04874 2.75262 D33 1.16521 0.00375 0.00000 0.02445 0.02204 1.18725 D34 -1.75521 0.00392 0.00000 0.03426 0.03265 -1.72255 D35 2.58180 0.00145 0.00000 0.09782 0.09701 2.67881 D36 -1.71689 0.00128 0.00000 0.10373 0.10333 -1.61356 D37 0.38541 0.00298 0.00000 0.10110 0.10110 0.48651 D38 -0.91729 -0.00127 0.00000 0.05639 0.05507 -0.86222 D39 1.06720 -0.00145 0.00000 0.06230 0.06140 1.12860 D40 -3.11368 0.00026 0.00000 0.05967 0.05917 -3.05452 D41 0.85663 0.00418 0.00000 0.10514 0.10634 0.96297 D42 2.84112 0.00400 0.00000 0.11105 0.11266 2.95379 D43 -1.33976 0.00571 0.00000 0.10842 0.11043 -1.22933 D44 -3.09988 -0.00322 0.00000 0.05260 0.05072 -3.04916 D45 -1.19163 -0.00202 0.00000 0.08803 0.08966 -1.10197 D46 1.06461 -0.00117 0.00000 0.08884 0.08952 1.15413 D47 1.05678 -0.00066 0.00000 0.09315 0.09046 1.14724 D48 2.96503 0.00055 0.00000 0.12858 0.12940 3.09443 D49 -1.06192 0.00139 0.00000 0.12940 0.12926 -0.93266 D50 -0.96580 -0.00465 0.00000 0.03579 0.03185 -0.93395 D51 0.94245 -0.00345 0.00000 0.07122 0.07079 1.01324 D52 -3.08450 -0.00260 0.00000 0.07203 0.07065 -3.01385 D53 0.23651 -0.00020 0.00000 -0.06605 -0.06727 0.16924 D54 2.41466 0.00038 0.00000 -0.06629 -0.06751 2.34715 D55 -1.81540 -0.00039 0.00000 -0.07914 -0.08010 -1.89550 D56 -1.94250 -0.00115 0.00000 -0.08244 -0.08249 -2.02498 D57 0.23566 -0.00057 0.00000 -0.08269 -0.08273 0.15293 D58 2.28878 -0.00134 0.00000 -0.09554 -0.09531 2.19346 D59 2.32319 -0.00035 0.00000 -0.08297 -0.08354 2.23965 D60 -1.78184 0.00023 0.00000 -0.08321 -0.08379 -1.86562 D61 0.27128 -0.00054 0.00000 -0.09606 -0.09637 0.17491 D62 0.08013 -0.00006 0.00000 0.02034 0.01933 0.09946 D63 -3.08871 0.00182 0.00000 0.03778 0.03649 -3.05222 D64 1.73963 0.00456 0.00000 0.09366 0.09172 1.83136 D65 -0.08774 0.00035 0.00000 0.01289 0.01375 -0.07399 D66 -2.80091 0.00202 0.00000 0.06062 0.05938 -2.74153 D67 -1.37119 0.00245 0.00000 0.07385 0.07230 -1.29889 D68 3.08462 -0.00177 0.00000 -0.00692 -0.00567 3.07895 D69 0.37145 -0.00010 0.00000 0.04081 0.03996 0.41141 D70 -0.04315 -0.00018 0.00000 -0.04407 -0.04304 -0.08618 D71 3.12074 -0.00080 0.00000 -0.06248 -0.06086 3.05988 D72 -2.03584 0.00214 0.00000 0.05912 0.06256 -1.97328 D73 -0.01255 0.00047 0.00000 0.05216 0.05132 0.03877 D74 2.58249 -0.00070 0.00000 -0.00216 -0.00142 2.58106 D75 1.08095 0.00280 0.00000 0.07957 0.08238 1.16333 D76 3.10424 0.00113 0.00000 0.07261 0.07114 -3.10780 D77 -0.58391 -0.00004 0.00000 0.01829 0.01840 -0.56551 D78 0.21797 -0.00069 0.00000 -0.13650 -0.13954 0.07843 D79 1.96679 0.00541 0.00000 -0.01154 -0.01237 1.95442 D80 -1.63736 0.00239 0.00000 -0.08034 -0.08111 -1.71847 D81 -1.68867 -0.00669 0.00000 -0.16422 -0.16624 -1.85491 D82 0.06016 -0.00059 0.00000 -0.03926 -0.03907 0.02109 D83 2.73919 -0.00361 0.00000 -0.10806 -0.10782 2.63137 D84 2.05331 -0.00342 0.00000 -0.09820 -0.10079 1.95251 D85 -2.48105 0.00267 0.00000 0.02676 0.02637 -2.45468 D86 0.19798 -0.00035 0.00000 -0.04205 -0.04237 0.15561 Item Value Threshold Converged? Maximum Force 0.011086 0.000450 NO RMS Force 0.002828 0.000300 NO Maximum Displacement 0.533119 0.001800 NO RMS Displacement 0.138952 0.001200 NO Predicted change in Energy=-1.597448D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445552 0.307557 2.585356 2 6 0 0.252875 0.817540 2.046698 3 6 0 0.700655 -1.856949 1.871252 4 6 0 1.666244 -1.064316 2.501321 5 1 0 2.255646 0.978699 2.861370 6 1 0 0.945073 -2.886954 1.621089 7 1 0 0.135358 1.895735 1.970494 8 6 0 -0.771576 -1.519489 2.008321 9 1 0 -1.343502 -1.882348 1.154044 10 1 0 -1.148179 -2.091444 2.865886 11 6 0 -1.017071 0.004380 2.244944 12 1 0 -1.823845 0.381048 1.614646 13 1 0 -1.342783 0.177042 3.278483 14 1 0 2.650674 -1.472143 2.718405 15 6 0 0.144602 -1.529264 -1.039166 16 8 0 -0.838570 -0.568633 -1.303870 17 6 0 -0.432294 0.654792 -0.773701 18 6 0 0.837398 0.443157 -0.023734 19 6 0 1.174874 -0.915776 -0.180105 20 1 0 1.539919 1.265383 -0.015008 21 1 0 2.163489 -1.350737 -0.179470 22 8 0 0.059290 -2.645691 -1.480113 23 8 0 -1.072466 1.657626 -0.944913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404533 0.000000 3 C 2.397895 2.717384 0.000000 4 C 1.392050 2.397013 1.399148 0.000000 5 H 1.087597 2.168122 3.382192 2.156604 0.000000 6 H 3.374196 3.792566 1.087765 2.148699 4.266049 7 H 2.148713 1.087254 3.796319 3.374505 2.475930 8 C 2.930311 2.551995 1.516619 2.528478 4.016554 9 H 3.824025 3.261081 2.166475 3.397485 4.904531 10 H 3.544199 3.331098 2.112457 3.018092 4.583866 11 C 2.504458 1.520952 2.560229 2.899659 3.469864 12 H 3.411252 2.165632 3.383427 3.880205 4.307407 13 H 2.876155 2.115102 3.208279 3.346519 3.710165 14 H 2.153452 3.382791 2.160628 1.087451 2.486587 15 C 4.266561 3.878371 2.981125 3.881575 5.095151 16 O 4.594671 3.786692 3.756378 4.582497 5.414576 17 C 3.863954 2.906990 3.819449 4.252642 4.532513 18 C 2.682459 2.183693 2.983313 3.055383 3.259150 19 C 3.036048 2.968689 2.306243 2.730120 3.742683 20 H 2.772765 2.471371 3.743166 3.431525 2.977918 21 H 3.302974 3.647971 2.569357 2.741520 3.831641 22 O 5.212622 4.946699 3.502158 4.575463 6.067013 23 O 4.541575 3.378167 4.840143 5.175522 5.101476 6 7 8 9 10 6 H 0.000000 7 H 4.863315 0.000000 8 C 2.228630 3.533796 0.000000 9 H 2.542625 4.138542 1.090209 0.000000 10 H 2.562042 4.283315 1.097443 1.735591 0.000000 11 C 3.549509 2.231735 1.561549 2.203716 2.189803 12 H 4.283315 2.501876 2.207780 2.359205 2.852253 13 H 4.167650 2.617182 2.194950 2.958772 2.313901 14 H 2.472826 4.269518 3.495462 4.309169 3.851827 15 C 3.092092 4.559469 3.182240 2.673816 4.151718 16 O 4.136591 4.212257 3.446625 2.832339 4.449908 17 C 4.491784 3.064764 3.547148 3.314149 4.615290 18 C 3.715734 2.565110 3.251157 3.398744 4.326271 19 C 2.680047 3.689209 2.990375 3.009391 4.007098 20 H 4.502506 2.512440 4.146369 4.425947 5.176264 21 H 2.662051 4.390357 3.664630 3.789440 4.559604 22 O 3.234234 5.704123 3.758701 3.080470 4.544544 23 O 5.595359 3.164670 4.348124 4.124378 5.346350 11 12 13 14 15 11 C 0.000000 12 H 1.090889 0.000000 13 H 1.097317 1.743960 0.000000 14 H 3.982040 4.967285 4.356741 0.000000 15 C 3.806169 3.816647 4.875027 4.516968 0.000000 16 O 3.599207 3.223414 4.669928 5.400913 1.399824 17 C 3.142804 2.777688 4.180602 5.120874 2.274507 18 C 2.962850 3.125758 3.965935 3.804691 2.324115 19 C 3.395905 3.727627 4.415278 3.299832 1.475064 20 H 3.638092 3.840928 4.510160 4.024844 3.287227 21 H 4.222569 4.702847 5.156112 2.941049 2.201557 22 O 4.696538 4.720686 5.707702 5.071493 1.203379 23 O 3.593255 2.957290 4.483557 6.089099 3.412683 16 17 18 19 20 16 O 0.000000 17 C 1.393883 0.000000 18 C 2.339089 1.489751 0.000000 19 C 2.331805 2.324226 1.408914 0.000000 20 H 3.268332 2.199559 1.081512 2.217650 0.000000 21 H 3.299746 3.333668 2.236252 1.080070 2.694433 22 O 2.269666 3.410844 3.502495 2.434574 4.431173 23 O 2.267110 1.202002 2.443581 3.501123 2.800560 21 22 23 21 H 0.000000 22 O 2.792173 0.000000 23 O 4.484145 4.481723 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 2.307277 0.482357 -0.866442 2 6 0 1.473390 1.283922 -0.069675 3 6 0 1.337909 -1.412610 0.237788 4 6 0 2.240972 -0.897972 -0.698823 5 1 0 2.822863 0.907718 -1.724409 6 1 0 1.130815 -2.480479 0.239331 7 1 0 1.404777 2.345919 -0.292333 8 6 0 1.067609 -0.663751 1.528633 9 1 0 0.075010 -0.889906 1.918705 10 1 0 1.764459 -1.062393 2.276875 11 6 0 1.278583 0.876584 1.382710 12 1 0 0.460554 1.436199 1.838449 13 1 0 2.184391 1.184905 1.919881 14 1 0 2.711494 -1.558101 -1.423661 15 6 0 -1.598310 -1.082223 -0.157905 16 8 0 -2.094935 0.104478 0.394012 17 6 0 -1.429802 1.185912 -0.181319 18 6 0 -0.361243 0.658340 -1.075302 19 6 0 -0.463677 -0.746367 -1.038599 20 1 0 -0.126978 1.245963 -1.952507 21 1 0 -0.200523 -1.444197 -1.819838 22 8 0 -2.084001 -2.148248 0.117442 23 8 0 -1.738954 2.319923 0.070184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1947179 0.8370616 0.6511152 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.9034588313 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997421 -0.044113 -0.029880 -0.048098 Ang= -8.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.677396155 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0093 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 -0.002420589 0.000467383 0.004304586 2 6 0.003761181 0.000485417 -0.004441212 3 6 0.002976551 0.001605598 -0.007292196 4 6 -0.001035564 -0.001480018 0.004427822 5 1 0.000436144 -0.000227730 -0.000867190 6 1 -0.001453072 -0.000290436 0.001068224 7 1 -0.001689116 0.000023118 0.001177781 8 6 0.002050779 0.003010857 0.001024077 9 1 0.000177473 -0.001425799 -0.003236750 10 1 0.000041142 0.000489203 0.000930265 11 6 0.004855785 -0.001496793 -0.003895232 12 1 -0.000774600 0.000466239 -0.002637372 13 1 0.000831755 -0.000536796 0.000343842 14 1 0.000152127 -0.000191685 -0.000676157 15 6 0.000292172 -0.003403440 0.000455663 16 8 -0.002724100 -0.000076987 0.002050748 17 6 0.000893890 0.000126849 -0.001138976 18 6 -0.003361833 0.003399980 0.002562429 19 6 -0.004474498 -0.003528576 0.004011310 20 1 0.000606465 -0.000327324 0.000797203 21 1 0.000621643 0.001858132 -0.000433562 22 8 0.000088043 0.000656439 0.000524493 23 8 0.000148220 0.000396369 0.000940206 ------------------------------------------------------------------- Cartesian Forces: Max 0.007292196 RMS 0.002231659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006702124 RMS 0.001687911 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04300 0.00013 0.00189 0.00439 0.00747 Eigenvalues --- 0.00929 0.01266 0.01560 0.01734 0.01941 Eigenvalues --- 0.02215 0.02379 0.02716 0.02922 0.03013 Eigenvalues --- 0.03233 0.03460 0.03617 0.03766 0.04010 Eigenvalues --- 0.04168 0.04296 0.04506 0.04711 0.05665 Eigenvalues --- 0.05918 0.06135 0.06488 0.07537 0.08305 Eigenvalues --- 0.08678 0.08978 0.10301 0.10618 0.11064 Eigenvalues --- 0.11160 0.13604 0.16676 0.17964 0.18995 Eigenvalues --- 0.19994 0.21047 0.22205 0.24193 0.24501 Eigenvalues --- 0.25486 0.27510 0.33377 0.35086 0.38372 Eigenvalues --- 0.39020 0.39156 0.39211 0.39292 0.39404 Eigenvalues --- 0.39459 0.39593 0.39739 0.39869 0.51196 Eigenvalues --- 0.53932 0.60668 0.63146 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D74 D5 1 -0.63641 -0.57044 0.14049 -0.12952 0.12412 D32 D37 D2 D77 D31 1 -0.12267 0.11068 0.10435 -0.10428 -0.09967 RFO step: Lambda0=9.056457475D-04 Lambda=-4.69371928D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.985 Iteration 1 RMS(Cart)= 0.07161951 RMS(Int)= 0.00270129 Iteration 2 RMS(Cart)= 0.00376928 RMS(Int)= 0.00062096 Iteration 3 RMS(Cart)= 0.00000848 RMS(Int)= 0.00062093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65418 0.00076 0.00000 -0.01690 -0.01674 2.63744 R2 2.63059 0.00247 0.00000 0.03092 0.03172 2.66231 R3 2.05526 -0.00003 0.00000 0.00020 0.00020 2.05546 R4 2.05461 0.00013 0.00000 0.00056 0.00056 2.05517 R5 2.87418 -0.00417 0.00000 -0.01117 -0.01134 2.86284 R6 4.12658 -0.00570 0.00000 0.20798 0.20840 4.33498 R7 2.64401 0.00127 0.00000 -0.00256 -0.00196 2.64205 R8 2.05558 -0.00030 0.00000 0.00011 0.00011 2.05569 R9 2.86599 -0.00370 0.00000 -0.00594 -0.00653 2.85946 R10 4.35817 -0.00602 0.00000 -0.07133 -0.07164 4.28653 R11 2.05499 0.00008 0.00000 0.00055 0.00055 2.05554 R12 2.06020 0.00291 0.00000 0.00536 0.00536 2.06556 R13 2.07387 0.00046 0.00000 0.00094 0.00094 2.07480 R14 2.95090 -0.00276 0.00000 -0.01575 -0.01678 2.93412 R15 2.06148 0.00225 0.00000 0.00520 0.00520 2.06668 R16 2.07363 -0.00001 0.00000 0.00083 0.00083 2.07446 R17 2.64528 0.00244 0.00000 0.00270 0.00353 2.64881 R18 2.78747 0.00019 0.00000 0.00677 0.00668 2.79415 R19 2.27406 -0.00080 0.00000 -0.00188 -0.00188 2.27218 R20 2.63406 0.00170 0.00000 0.01007 0.01066 2.64471 R21 2.81522 -0.00076 0.00000 -0.01255 -0.01298 2.80225 R22 2.27146 0.00012 0.00000 0.00297 0.00297 2.27443 R23 2.66246 0.00021 0.00000 -0.00645 -0.00710 2.65536 R24 2.04376 0.00015 0.00000 -0.00253 -0.00253 2.04123 R25 2.04104 -0.00018 0.00000 0.00007 0.00007 2.04111 A1 2.05930 -0.00055 0.00000 0.00070 -0.00065 2.05866 A2 2.10106 0.00042 0.00000 0.00049 0.00070 2.10176 A3 2.10062 -0.00007 0.00000 -0.00973 -0.00948 2.09114 A4 2.07001 0.00069 0.00000 0.03856 0.03850 2.10851 A5 2.05433 -0.00088 0.00000 0.01012 0.01061 2.06494 A6 1.64494 0.00540 0.00000 0.04149 0.04044 1.68537 A7 2.03652 0.00027 0.00000 -0.02835 -0.02975 2.00677 A8 1.70368 0.00122 0.00000 0.01817 0.01545 1.71913 A9 1.82908 -0.00670 0.00000 -0.09496 -0.09437 1.73471 A10 2.07707 0.00052 0.00000 0.01694 0.01607 2.09314 A11 2.09807 -0.00051 0.00000 -0.00718 -0.00613 2.09194 A12 1.59826 0.00498 0.00000 0.07701 0.07656 1.67481 A13 2.03711 -0.00011 0.00000 -0.02135 -0.02195 2.01516 A14 1.70688 0.00145 0.00000 0.00343 0.00251 1.70939 A15 1.76113 -0.00614 0.00000 -0.05004 -0.05065 1.71048 A16 2.06698 -0.00026 0.00000 0.00041 -0.00044 2.06654 A17 2.09562 0.00033 0.00000 -0.00501 -0.00496 2.09066 A18 2.09692 -0.00022 0.00000 -0.00317 -0.00305 2.09386 A19 1.94375 -0.00155 0.00000 -0.01172 -0.01139 1.93236 A20 1.86270 0.00031 0.00000 0.00365 0.00397 1.86667 A21 1.96432 0.00044 0.00000 -0.00221 -0.00343 1.96089 A22 1.83260 0.00058 0.00000 0.00931 0.00921 1.84182 A23 1.94021 0.00108 0.00000 0.01949 0.01980 1.96001 A24 1.91371 -0.00089 0.00000 -0.01887 -0.01841 1.89530 A25 1.95058 0.00235 0.00000 0.02561 0.02484 1.97542 A26 1.93649 -0.00128 0.00000 -0.01040 -0.01024 1.92624 A27 1.86135 -0.00053 0.00000 -0.00433 -0.00409 1.85726 A28 1.94515 -0.00012 0.00000 0.00428 0.00444 1.94959 A29 1.92084 -0.00164 0.00000 -0.01599 -0.01569 1.90515 A30 1.84456 0.00108 0.00000 -0.00149 -0.00166 1.84290 A31 1.89155 -0.00136 0.00000 -0.00785 -0.00880 1.88274 A32 2.11482 0.00084 0.00000 0.00558 0.00605 2.12087 A33 2.27677 0.00051 0.00000 0.00223 0.00270 2.27947 A34 1.90254 0.00018 0.00000 -0.00370 -0.00417 1.89837 A35 1.89147 -0.00027 0.00000 0.00141 -0.00009 1.89138 A36 2.12100 0.00105 0.00000 0.00113 0.00187 2.12288 A37 2.27070 -0.00078 0.00000 -0.00257 -0.00183 2.26887 A38 1.79755 -0.00192 0.00000 0.02867 0.02907 1.82662 A39 1.91209 0.00015 0.00000 -0.06319 -0.06318 1.84891 A40 1.60669 0.00085 0.00000 -0.00431 -0.00543 1.60126 A41 1.86011 0.00030 0.00000 -0.00052 -0.00105 1.85906 A42 2.03720 0.00106 0.00000 0.03101 0.03139 2.06859 A43 2.18779 -0.00087 0.00000 -0.00045 -0.00173 2.18607 A44 1.77693 -0.00280 0.00000 -0.04299 -0.04259 1.73433 A45 1.81898 0.00100 0.00000 0.06135 0.06131 1.88030 A46 1.59414 0.00099 0.00000 -0.01496 -0.01489 1.57925 A47 1.87390 0.00105 0.00000 0.00608 0.00612 1.88002 A48 2.06254 0.00113 0.00000 0.00467 0.00456 2.06710 A49 2.22384 -0.00195 0.00000 -0.01464 -0.01467 2.20918 D1 -2.98288 -0.00089 0.00000 -0.01264 -0.01216 -2.99504 D2 0.68623 -0.00113 0.00000 -0.04431 -0.04421 0.64203 D3 -1.21906 0.00372 0.00000 0.03900 0.03908 -1.17998 D4 -0.06531 -0.00186 0.00000 -0.05635 -0.05613 -0.12144 D5 -2.67938 -0.00210 0.00000 -0.08801 -0.08818 -2.76756 D6 1.69851 0.00275 0.00000 -0.00471 -0.00490 1.69361 D7 0.01479 -0.00026 0.00000 0.01137 0.01136 0.02614 D8 2.92477 -0.00100 0.00000 -0.02645 -0.02655 2.89822 D9 -2.90284 0.00065 0.00000 0.05371 0.05370 -2.84914 D10 0.00714 -0.00009 0.00000 0.01588 0.01579 0.02293 D11 -0.74924 0.00063 0.00000 0.06668 0.06670 -0.68254 D12 -2.93197 0.00000 0.00000 0.04978 0.04995 -2.88202 D13 1.35066 -0.00034 0.00000 0.05921 0.05923 1.40989 D14 2.90977 0.00025 0.00000 0.01566 0.01660 2.92637 D15 0.72705 -0.00038 0.00000 -0.00123 -0.00015 0.72689 D16 -1.27351 -0.00072 0.00000 0.00820 0.00913 -1.26438 D17 1.04876 0.00273 0.00000 0.06329 0.06206 1.11082 D18 -1.13396 0.00209 0.00000 0.04639 0.04531 -1.08866 D19 -3.13452 0.00175 0.00000 0.05582 0.05459 -3.07993 D20 2.93836 -0.00201 0.00000 -0.00279 -0.00469 2.93367 D21 0.96404 -0.00148 0.00000 0.00934 0.00874 0.97278 D22 -1.28465 -0.00098 0.00000 0.03291 0.03155 -1.25310 D23 -1.25706 -0.00004 0.00000 0.04767 0.04696 -1.21010 D24 3.05181 0.00048 0.00000 0.05980 0.06039 3.11220 D25 0.80312 0.00099 0.00000 0.08337 0.08320 0.88632 D26 0.84188 -0.00136 0.00000 -0.00529 -0.00599 0.83588 D27 -1.13244 -0.00083 0.00000 0.00684 0.00744 -1.12501 D28 2.90205 -0.00032 0.00000 0.03041 0.03025 2.93230 D29 2.92929 0.00099 0.00000 0.02345 0.02374 2.95303 D30 0.01949 0.00165 0.00000 0.06155 0.06198 0.08147 D31 -0.62076 0.00067 0.00000 -0.01320 -0.01317 -0.63394 D32 2.75262 0.00134 0.00000 0.02490 0.02507 2.77768 D33 1.18725 -0.00357 0.00000 -0.02629 -0.02720 1.16005 D34 -1.72255 -0.00291 0.00000 0.01181 0.01104 -1.71151 D35 2.67881 0.00078 0.00000 0.05931 0.05884 2.73765 D36 -1.61356 0.00086 0.00000 0.06650 0.06621 -1.54734 D37 0.48651 0.00022 0.00000 0.04431 0.04415 0.53065 D38 -0.86222 0.00062 0.00000 0.03206 0.03196 -0.83025 D39 1.12860 0.00070 0.00000 0.03925 0.03934 1.16794 D40 -3.05452 0.00006 0.00000 0.01706 0.01727 -3.03725 D41 0.96297 -0.00122 0.00000 0.00049 0.00088 0.96385 D42 2.95379 -0.00114 0.00000 0.00768 0.00826 2.96204 D43 -1.22933 -0.00178 0.00000 -0.01451 -0.01381 -1.24315 D44 -3.04916 0.00143 0.00000 0.03731 0.03942 -3.00974 D45 -1.10197 0.00190 0.00000 0.04856 0.04914 -1.05283 D46 1.15413 0.00042 0.00000 0.04245 0.04327 1.19739 D47 1.14724 -0.00011 0.00000 0.00642 0.00734 1.15458 D48 3.09443 0.00035 0.00000 0.01766 0.01705 3.11148 D49 -0.93266 -0.00113 0.00000 0.01155 0.01118 -0.92148 D50 -0.93395 0.00120 0.00000 0.04111 0.04207 -0.89188 D51 1.01324 0.00167 0.00000 0.05235 0.05178 1.06502 D52 -3.01385 0.00019 0.00000 0.04624 0.04591 -2.96794 D53 0.16924 -0.00032 0.00000 -0.06579 -0.06612 0.10312 D54 2.34715 -0.00032 0.00000 -0.05687 -0.05707 2.29008 D55 -1.89550 -0.00008 0.00000 -0.06611 -0.06620 -1.96170 D56 -2.02498 0.00055 0.00000 -0.06385 -0.06391 -2.08889 D57 0.15293 0.00055 0.00000 -0.05494 -0.05486 0.09807 D58 2.19346 0.00079 0.00000 -0.06418 -0.06399 2.12947 D59 2.23965 -0.00025 0.00000 -0.07521 -0.07539 2.16427 D60 -1.86562 -0.00025 0.00000 -0.06630 -0.06633 -1.93196 D61 0.17491 -0.00001 0.00000 -0.07554 -0.07547 0.09944 D62 0.09946 0.00086 0.00000 0.03746 0.03722 0.13668 D63 -3.05222 0.00046 0.00000 0.03340 0.03314 -3.01908 D64 1.83136 -0.00004 0.00000 0.06474 0.06441 1.89577 D65 -0.07399 -0.00036 0.00000 0.01269 0.01263 -0.06135 D66 -2.74153 -0.00016 0.00000 0.02405 0.02417 -2.71736 D67 -1.29889 0.00041 0.00000 0.06928 0.06897 -1.22992 D68 3.07895 0.00009 0.00000 0.01724 0.01719 3.09614 D69 0.41141 0.00029 0.00000 0.02860 0.02873 0.44014 D70 -0.08618 -0.00109 0.00000 -0.07205 -0.07204 -0.15823 D71 3.05988 0.00019 0.00000 -0.06594 -0.06597 2.99391 D72 -1.97328 0.00138 0.00000 0.13713 0.13731 -1.83597 D73 0.03877 0.00083 0.00000 0.07898 0.07890 0.11767 D74 2.58106 0.00111 0.00000 0.11674 0.11644 2.69750 D75 1.16333 -0.00003 0.00000 0.13034 0.13058 1.29391 D76 -3.10780 -0.00058 0.00000 0.07219 0.07216 -3.03564 D77 -0.56551 -0.00031 0.00000 0.10995 0.10970 -0.45581 D78 0.07843 0.00008 0.00000 -0.02971 -0.02991 0.04852 D79 1.95442 -0.00224 0.00000 -0.05017 -0.04964 1.90478 D80 -1.71847 -0.00123 0.00000 -0.05513 -0.05476 -1.77323 D81 -1.85491 0.00207 0.00000 -0.03391 -0.03472 -1.88963 D82 0.02109 -0.00024 0.00000 -0.05437 -0.05445 -0.03337 D83 2.63137 0.00076 0.00000 -0.05933 -0.05957 2.57180 D84 1.95251 0.00085 0.00000 -0.08984 -0.09022 1.86229 D85 -2.45468 -0.00146 0.00000 -0.11030 -0.10996 -2.56463 D86 0.15561 -0.00046 0.00000 -0.11526 -0.11507 0.04054 Item Value Threshold Converged? Maximum Force 0.006702 0.000450 NO RMS Force 0.001688 0.000300 NO Maximum Displacement 0.319819 0.001800 NO RMS Displacement 0.071753 0.001200 NO Predicted change in Energy=-2.664447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443530 0.313183 2.672115 2 6 0 0.268356 0.825213 2.120122 3 6 0 0.754862 -1.845523 1.847992 4 6 0 1.685309 -1.068919 2.545035 5 1 0 2.254088 0.979971 2.957575 6 1 0 0.995828 -2.872384 1.581809 7 1 0 0.097719 1.898134 2.070287 8 6 0 -0.721244 -1.531039 1.956922 9 1 0 -1.263871 -1.917414 1.090309 10 1 0 -1.105463 -2.092599 2.818604 11 6 0 -0.987100 -0.019565 2.192621 12 1 0 -1.747179 0.368812 1.508889 13 1 0 -1.397769 0.121031 3.200911 14 1 0 2.676404 -1.465544 2.753850 15 6 0 0.041825 -1.539536 -0.948733 16 8 0 -0.925038 -0.561711 -1.220348 17 6 0 -0.427339 0.685446 -0.825941 18 6 0 0.832763 0.469373 -0.074674 19 6 0 1.130467 -0.899893 -0.179334 20 1 0 1.561987 1.265883 -0.050671 21 1 0 2.114531 -1.343775 -0.214273 22 8 0 -0.096328 -2.677735 -1.310872 23 8 0 -1.004978 1.707805 -1.089970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395673 0.000000 3 C 2.411110 2.728291 0.000000 4 C 1.408833 2.403339 1.398111 0.000000 5 H 1.087704 2.160650 3.385597 2.166021 0.000000 6 H 3.396621 3.806733 1.087824 2.157701 4.279788 7 H 2.164596 1.087548 3.807390 3.398416 2.506039 8 C 2.932388 2.560833 1.513161 2.520105 4.019835 9 H 3.848076 3.306090 2.157438 3.396150 4.925196 10 H 3.508077 3.299830 2.112805 2.985158 4.554841 11 C 2.499719 1.514950 2.547023 2.892595 3.476999 12 H 3.396588 2.155062 3.358345 3.862984 4.299110 13 H 2.896468 2.107119 3.214272 3.369202 3.759395 14 H 2.165762 3.383470 2.158074 1.087743 2.490059 15 C 4.302079 3.880879 2.902365 3.889593 5.147938 16 O 4.639700 3.808738 3.726251 4.609694 5.471624 17 C 3.984360 3.030316 3.866952 4.347937 4.646697 18 C 2.818205 2.293971 3.010225 3.155321 3.387538 19 C 3.114534 3.001120 2.268335 2.785427 3.825783 20 H 2.887080 2.565153 3.733258 3.493450 3.100048 21 H 3.395141 3.682698 2.520593 2.805986 3.934449 22 O 5.213533 4.916844 3.375725 4.542085 6.092857 23 O 4.700367 3.564413 4.935058 5.306703 5.247273 6 7 8 9 10 6 H 0.000000 7 H 4.878837 0.000000 8 C 2.210938 3.527433 0.000000 9 H 2.501955 4.168056 1.093045 0.000000 10 H 2.559912 4.234805 1.097938 1.744358 0.000000 11 C 3.527558 2.206664 1.552672 2.212131 2.168718 12 H 4.246734 2.461228 2.205156 2.373947 2.861066 13 H 4.160688 2.583194 2.175898 2.937316 2.265339 14 H 2.485400 4.293158 3.490472 4.300851 3.834046 15 C 3.015003 4.575498 3.004194 2.450577 3.976804 16 O 4.108651 4.233810 3.328089 2.700347 4.323113 17 C 4.525573 3.183463 3.569806 3.338664 4.632504 18 C 3.733345 2.680020 3.247148 3.383757 4.323364 19 C 2.647729 3.735816 2.896682 2.894857 3.925501 20 H 4.484504 2.653730 4.131143 4.406890 5.160176 21 H 2.610374 4.449350 3.576420 3.666688 4.486362 22 O 3.098111 5.692843 3.519078 2.776133 4.291073 23 O 5.667429 3.352520 4.455802 4.238261 5.452533 11 12 13 14 15 11 C 0.000000 12 H 1.093639 0.000000 13 H 1.097755 1.745401 0.000000 14 H 3.978328 4.948017 4.394993 0.000000 15 C 3.638283 3.589183 4.695685 4.544843 0.000000 16 O 3.456318 2.998420 4.498572 5.438892 1.401692 17 C 3.149935 2.700679 4.180411 5.203353 2.277222 18 C 2.948149 3.028842 3.978200 3.891460 2.329223 19 C 3.299278 3.569391 4.342847 3.363547 1.478600 20 H 3.630781 3.766635 4.543525 4.070375 3.314782 21 H 4.143282 4.562351 5.113256 3.023290 2.207683 22 O 4.487071 4.467416 5.466537 5.067486 1.202383 23 O 3.709384 3.016261 4.591710 6.196585 3.414816 16 17 18 19 20 16 O 0.000000 17 C 1.399521 0.000000 18 C 2.337854 1.482884 0.000000 19 C 2.328771 2.314770 1.405159 0.000000 20 H 3.300535 2.212548 1.080172 2.212091 0.000000 21 H 3.295874 3.309528 2.224842 1.080108 2.672523 22 O 2.274316 3.414046 3.506520 2.438467 4.459847 23 O 2.274663 1.203577 2.437587 3.491342 2.804415 21 22 23 21 H 0.000000 22 O 2.805330 0.000000 23 O 4.450878 4.484128 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 2.369273 0.707520 -0.725839 2 6 0 1.451912 1.381760 0.081473 3 6 0 1.411252 -1.346180 0.097543 4 6 0 2.357944 -0.701096 -0.703927 5 1 0 2.890264 1.231780 -1.523849 6 1 0 1.260687 -2.419350 0.002688 7 1 0 1.326040 2.459049 0.001683 8 6 0 1.023783 -0.750529 1.433477 9 1 0 0.035666 -1.101935 1.741516 10 1 0 1.723780 -1.151879 2.178052 11 6 0 1.127060 0.798684 1.441461 12 1 0 0.223907 1.262122 1.848386 13 1 0 1.941891 1.101957 2.111641 14 1 0 2.888379 -1.257766 -1.473305 15 6 0 -1.470572 -1.157182 -0.190717 16 8 0 -2.064784 -0.042093 0.416102 17 6 0 -1.555778 1.118409 -0.177874 18 6 0 -0.428678 0.735074 -1.061981 19 6 0 -0.400780 -0.669578 -1.087403 20 1 0 -0.184065 1.378675 -1.894275 21 1 0 -0.101880 -1.292482 -1.917634 22 8 0 -1.833617 -2.276123 0.058073 23 8 0 -2.016245 2.204283 0.061802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2040511 0.8358685 0.6461363 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.9226717579 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.29D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998817 -0.030955 0.011358 -0.035747 Ang= -5.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.678108191 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0093 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 -0.000551901 -0.003459931 -0.004671179 2 6 -0.001258746 -0.000612394 -0.000314500 3 6 0.000945930 0.000791783 -0.001155570 4 6 -0.002655194 0.003942670 -0.002855378 5 1 -0.000187327 -0.000370957 0.000925834 6 1 0.001021641 0.000206831 0.000766379 7 1 0.002652020 0.000272633 0.000394917 8 6 0.000175402 -0.000596239 0.002876877 9 1 -0.000575740 0.000043402 0.000647693 10 1 0.000249223 -0.000939501 -0.000521087 11 6 -0.001659063 0.002301079 -0.002145321 12 1 -0.000321504 -0.000344585 -0.000723606 13 1 -0.000037624 0.000332546 0.000089137 14 1 -0.000128752 0.000201465 0.000284414 15 6 -0.000967270 0.001622605 -0.001543951 16 8 0.000589330 -0.000561826 -0.000538596 17 6 -0.002380114 0.003375781 0.004205632 18 6 0.002342472 -0.005478460 -0.000439085 19 6 0.001454132 -0.000364122 0.002498944 20 1 -0.000229131 0.000718739 0.001130827 21 1 0.000614367 0.001000530 -0.000263694 22 8 0.000097673 0.000710496 0.000736109 23 8 0.000810177 -0.002792544 0.000615205 ------------------------------------------------------------------- Cartesian Forces: Max 0.005478460 RMS 0.001715385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004253302 RMS 0.001010007 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04192 -0.00053 0.00434 0.00452 0.00745 Eigenvalues --- 0.00931 0.01281 0.01555 0.01733 0.01944 Eigenvalues --- 0.02247 0.02547 0.02712 0.02987 0.03053 Eigenvalues --- 0.03262 0.03509 0.03667 0.03829 0.04048 Eigenvalues --- 0.04173 0.04292 0.04567 0.04723 0.05696 Eigenvalues --- 0.06069 0.06190 0.06524 0.07550 0.08294 Eigenvalues --- 0.08650 0.09007 0.10222 0.10570 0.10895 Eigenvalues --- 0.11101 0.13586 0.16605 0.17834 0.18904 Eigenvalues --- 0.20035 0.20957 0.22187 0.24174 0.24540 Eigenvalues --- 0.25448 0.27494 0.33313 0.34991 0.38371 Eigenvalues --- 0.39021 0.39155 0.39212 0.39292 0.39403 Eigenvalues --- 0.39460 0.39592 0.39739 0.39868 0.51084 Eigenvalues --- 0.54070 0.60665 0.63194 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D74 D32 1 -0.65468 -0.54167 0.13801 -0.12615 -0.12365 D5 D37 D31 D2 D77 1 0.12027 0.11522 -0.10360 0.10231 -0.10221 RFO step: Lambda0=1.131242673D-04 Lambda=-3.02776332D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.902 Iteration 1 RMS(Cart)= 0.10727323 RMS(Int)= 0.00526614 Iteration 2 RMS(Cart)= 0.00670304 RMS(Int)= 0.00130168 Iteration 3 RMS(Cart)= 0.00001990 RMS(Int)= 0.00130154 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63744 -0.00254 0.00000 -0.00990 -0.01087 2.62657 R2 2.66231 -0.00425 0.00000 -0.01499 -0.01694 2.64537 R3 2.05546 -0.00013 0.00000 0.00053 0.00053 2.05600 R4 2.05517 -0.00017 0.00000 0.00088 0.00088 2.05605 R5 2.86284 0.00042 0.00000 -0.00515 -0.00400 2.85884 R6 4.33498 -0.00425 0.00000 -0.15630 -0.15600 4.17898 R7 2.64205 -0.00300 0.00000 -0.01461 -0.01549 2.62656 R8 2.05569 -0.00016 0.00000 -0.00020 -0.00020 2.05549 R9 2.85946 0.00124 0.00000 0.00739 0.00802 2.86748 R10 4.28653 -0.00161 0.00000 0.16069 0.16020 4.44673 R11 2.05554 -0.00014 0.00000 0.00035 0.00035 2.05589 R12 2.06556 -0.00024 0.00000 -0.00093 -0.00093 2.06463 R13 2.07480 -0.00002 0.00000 0.00085 0.00085 2.07566 R14 2.93412 0.00148 0.00000 0.02648 0.02878 2.96291 R15 2.06668 0.00055 0.00000 0.00212 0.00212 2.06880 R16 2.07446 0.00014 0.00000 0.00001 0.00001 2.07447 R17 2.64881 -0.00068 0.00000 0.00550 0.00491 2.65373 R18 2.79415 0.00000 0.00000 -0.00344 -0.00274 2.79141 R19 2.27218 -0.00091 0.00000 -0.00385 -0.00385 2.26833 R20 2.64471 -0.00008 0.00000 -0.00367 -0.00475 2.63997 R21 2.80225 -0.00084 0.00000 -0.01154 -0.01163 2.79062 R22 2.27443 -0.00290 0.00000 -0.00832 -0.00832 2.26611 R23 2.65536 -0.00321 0.00000 -0.01081 -0.01016 2.64520 R24 2.04123 0.00040 0.00000 -0.00055 -0.00055 2.04068 R25 2.04111 0.00016 0.00000 0.00115 0.00115 2.04226 A1 2.05866 0.00105 0.00000 0.01078 0.01000 2.06866 A2 2.10176 -0.00003 0.00000 -0.00544 -0.00574 2.09602 A3 2.09114 -0.00091 0.00000 -0.01711 -0.01717 2.07396 A4 2.10851 -0.00071 0.00000 -0.03374 -0.03514 2.07336 A5 2.06494 0.00052 0.00000 0.01782 0.01715 2.08209 A6 1.68537 -0.00209 0.00000 -0.01398 -0.01282 1.67255 A7 2.00677 0.00050 0.00000 0.01884 0.02105 2.02783 A8 1.71913 0.00018 0.00000 -0.02243 -0.02248 1.69665 A9 1.73471 0.00134 0.00000 0.03114 0.02830 1.76302 A10 2.09314 0.00018 0.00000 -0.00116 -0.00205 2.09110 A11 2.09194 -0.00035 0.00000 -0.02067 -0.02164 2.07030 A12 1.67481 -0.00164 0.00000 -0.03034 -0.02885 1.64596 A13 2.01516 0.00017 0.00000 0.02075 0.02270 2.03786 A14 1.70939 0.00029 0.00000 0.00966 0.01003 1.71942 A15 1.71048 0.00141 0.00000 0.02428 0.02140 1.73188 A16 2.06654 0.00087 0.00000 0.00265 0.00234 2.06888 A17 2.09066 -0.00063 0.00000 -0.00790 -0.00793 2.08273 A18 2.09386 -0.00016 0.00000 0.00400 0.00427 2.09814 A19 1.93236 0.00026 0.00000 0.00728 0.00891 1.94128 A20 1.86667 -0.00015 0.00000 -0.02140 -0.02022 1.84645 A21 1.96089 -0.00024 0.00000 0.01013 0.00541 1.96630 A22 1.84182 -0.00039 0.00000 -0.00926 -0.00996 1.83186 A23 1.96001 -0.00036 0.00000 0.00554 0.00687 1.96688 A24 1.89530 0.00090 0.00000 0.00491 0.00619 1.90149 A25 1.97542 -0.00143 0.00000 -0.01109 -0.01512 1.96029 A26 1.92624 0.00116 0.00000 0.00618 0.00738 1.93362 A27 1.85726 -0.00019 0.00000 -0.00049 0.00090 1.85815 A28 1.94959 0.00031 0.00000 -0.00064 0.00059 1.95018 A29 1.90515 0.00032 0.00000 0.01125 0.01238 1.91753 A30 1.84290 -0.00012 0.00000 -0.00458 -0.00521 1.83769 A31 1.88274 0.00011 0.00000 0.00437 0.00531 1.88805 A32 2.12087 0.00019 0.00000 -0.00515 -0.00577 2.11510 A33 2.27947 -0.00031 0.00000 0.00047 -0.00009 2.27938 A34 1.89837 -0.00042 0.00000 -0.00725 -0.00768 1.89069 A35 1.89138 -0.00044 0.00000 -0.00488 -0.00509 1.88629 A36 2.12288 -0.00045 0.00000 0.00253 0.00263 2.12550 A37 2.26887 0.00089 0.00000 0.00240 0.00250 2.27137 A38 1.82662 -0.00278 0.00000 -0.11942 -0.11857 1.70805 A39 1.84891 0.00157 0.00000 0.05175 0.04925 1.89817 A40 1.60126 -0.00051 0.00000 -0.01346 -0.01318 1.58808 A41 1.85906 0.00107 0.00000 0.01101 0.01130 1.87036 A42 2.06859 0.00026 0.00000 0.01153 0.00738 2.07597 A43 2.18607 -0.00044 0.00000 0.02153 0.02245 2.20852 A44 1.73433 -0.00008 0.00000 -0.01726 -0.01700 1.71733 A45 1.88030 -0.00096 0.00000 -0.04514 -0.04794 1.83236 A46 1.57925 0.00121 0.00000 0.03679 0.03767 1.61692 A47 1.88002 -0.00023 0.00000 -0.00983 -0.01163 1.86839 A48 2.06710 0.00089 0.00000 0.02987 0.02925 2.09635 A49 2.20918 -0.00074 0.00000 -0.00668 -0.00437 2.20481 D1 -2.99504 0.00093 0.00000 0.03139 0.03111 -2.96393 D2 0.64203 0.00008 0.00000 0.01924 0.01827 0.66030 D3 -1.17998 -0.00039 0.00000 -0.01341 -0.01168 -1.19167 D4 -0.12144 0.00120 0.00000 -0.02001 -0.02066 -0.14210 D5 -2.76756 0.00035 0.00000 -0.03216 -0.03350 -2.80106 D6 1.69361 -0.00012 0.00000 -0.06482 -0.06346 1.63016 D7 0.02614 0.00004 0.00000 -0.06263 -0.06300 -0.03685 D8 2.89822 0.00038 0.00000 -0.06713 -0.06766 2.83056 D9 -2.84914 -0.00036 0.00000 -0.01337 -0.01363 -2.86277 D10 0.02293 -0.00003 0.00000 -0.01787 -0.01829 0.00464 D11 -0.68254 0.00129 0.00000 0.10809 0.10789 -0.57466 D12 -2.88202 0.00105 0.00000 0.11255 0.11287 -2.76914 D13 1.40989 0.00072 0.00000 0.11516 0.11489 1.52478 D14 2.92637 0.00082 0.00000 0.11132 0.11097 3.03734 D15 0.72689 0.00058 0.00000 0.11578 0.11596 0.84285 D16 -1.26438 0.00026 0.00000 0.11840 0.11797 -1.14641 D17 1.11082 -0.00022 0.00000 0.11525 0.11520 1.22602 D18 -1.08866 -0.00046 0.00000 0.11971 0.12018 -0.96847 D19 -3.07993 -0.00079 0.00000 0.12233 0.12220 -2.95773 D20 2.93367 0.00048 0.00000 0.07459 0.07394 3.00761 D21 0.97278 -0.00018 0.00000 0.09131 0.09414 1.06692 D22 -1.25310 0.00007 0.00000 0.06006 0.06157 -1.19153 D23 -1.21010 -0.00074 0.00000 0.03087 0.03003 -1.18007 D24 3.11220 -0.00140 0.00000 0.04760 0.05023 -3.12076 D25 0.88632 -0.00114 0.00000 0.01635 0.01766 0.90398 D26 0.83588 0.00017 0.00000 0.05254 0.05296 0.88885 D27 -1.12501 -0.00050 0.00000 0.06926 0.07316 -1.05184 D28 2.93230 -0.00024 0.00000 0.03801 0.04059 2.97289 D29 2.95303 -0.00003 0.00000 0.00231 0.00195 2.95498 D30 0.08147 -0.00029 0.00000 0.00871 0.00859 0.09006 D31 -0.63394 0.00002 0.00000 0.00473 0.00512 -0.62882 D32 2.77768 -0.00024 0.00000 0.01113 0.01176 2.78945 D33 1.16005 0.00059 0.00000 0.00983 0.00818 1.16823 D34 -1.71151 0.00033 0.00000 0.01623 0.01482 -1.69670 D35 2.73765 -0.00041 0.00000 0.13227 0.13189 2.86954 D36 -1.54734 -0.00082 0.00000 0.11315 0.11342 -1.43392 D37 0.53065 0.00005 0.00000 0.11132 0.11117 0.64182 D38 -0.83025 -0.00035 0.00000 0.12979 0.12933 -0.70092 D39 1.16794 -0.00076 0.00000 0.11066 0.11086 1.27880 D40 -3.03725 0.00011 0.00000 0.10883 0.10861 -2.92864 D41 0.96385 0.00076 0.00000 0.15862 0.15866 1.12250 D42 2.96204 0.00034 0.00000 0.13949 0.14018 3.10222 D43 -1.24315 0.00122 0.00000 0.13767 0.13793 -1.10521 D44 -3.00974 0.00116 0.00000 0.12253 0.12101 -2.88873 D45 -1.05283 0.00058 0.00000 0.09075 0.08856 -0.96427 D46 1.19739 0.00002 0.00000 0.08674 0.08586 1.28326 D47 1.15458 0.00129 0.00000 0.12861 0.12763 1.28221 D48 3.11148 0.00070 0.00000 0.09683 0.09519 -3.07652 D49 -0.92148 0.00015 0.00000 0.09282 0.09249 -0.82899 D50 -0.89188 0.00072 0.00000 0.09934 0.09626 -0.79563 D51 1.06502 0.00013 0.00000 0.06756 0.06381 1.12884 D52 -2.96794 -0.00042 0.00000 0.06355 0.06111 -2.90682 D53 0.10312 -0.00101 0.00000 -0.15726 -0.15687 -0.05375 D54 2.29008 -0.00033 0.00000 -0.15824 -0.15839 2.13169 D55 -1.96170 -0.00010 0.00000 -0.15728 -0.15675 -2.11845 D56 -2.08889 -0.00088 0.00000 -0.17956 -0.17900 -2.26789 D57 0.09807 -0.00020 0.00000 -0.18054 -0.18051 -0.08244 D58 2.12947 0.00004 0.00000 -0.17958 -0.17888 1.95059 D59 2.16427 -0.00075 0.00000 -0.17448 -0.17465 1.98961 D60 -1.93196 -0.00007 0.00000 -0.17546 -0.17617 -2.10813 D61 0.09944 0.00016 0.00000 -0.17450 -0.17454 -0.07509 D62 0.13668 0.00004 0.00000 0.01769 0.01692 0.15359 D63 -3.01908 -0.00086 0.00000 -0.00262 -0.00384 -3.02292 D64 1.89577 -0.00193 0.00000 -0.04482 -0.04700 1.84877 D65 -0.06135 -0.00077 0.00000 0.01470 0.01499 -0.04636 D66 -2.71736 -0.00037 0.00000 -0.00532 -0.00633 -2.72369 D67 -1.22992 -0.00092 0.00000 -0.02197 -0.02355 -1.25347 D68 3.09614 0.00024 0.00000 0.03756 0.03844 3.13458 D69 0.44014 0.00064 0.00000 0.01753 0.01712 0.45725 D70 -0.15823 0.00069 0.00000 -0.04137 -0.04031 -0.19854 D71 2.99391 -0.00005 0.00000 -0.04625 -0.04489 2.94902 D72 -1.83597 -0.00207 0.00000 0.03988 0.04161 -1.79435 D73 0.11767 -0.00106 0.00000 0.05139 0.05116 0.16883 D74 2.69750 0.00011 0.00000 0.12337 0.12407 2.82157 D75 1.29391 -0.00126 0.00000 0.04530 0.04670 1.34061 D76 -3.03564 -0.00025 0.00000 0.05680 0.05625 -2.97939 D77 -0.45581 0.00093 0.00000 0.12878 0.12915 -0.32666 D78 0.04852 -0.00034 0.00000 -0.10387 -0.10484 -0.05632 D79 1.90478 -0.00093 0.00000 -0.14689 -0.14773 1.75705 D80 -1.77323 -0.00077 0.00000 -0.11177 -0.11284 -1.88607 D81 -1.88963 0.00167 0.00000 0.00365 0.00351 -1.88612 D82 -0.03337 0.00107 0.00000 -0.03937 -0.03938 -0.07275 D83 2.57180 0.00123 0.00000 -0.00425 -0.00449 2.56731 D84 1.86229 0.00005 0.00000 -0.07007 -0.06990 1.79239 D85 -2.56463 -0.00055 0.00000 -0.11309 -0.11279 -2.67742 D86 0.04054 -0.00039 0.00000 -0.07797 -0.07790 -0.03736 Item Value Threshold Converged? Maximum Force 0.004253 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.441915 0.001800 NO RMS Displacement 0.107000 0.001200 NO Predicted change in Energy=-2.692577D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391104 0.310982 2.636426 2 6 0 0.230718 0.785163 2.035972 3 6 0 0.782043 -1.882091 1.881385 4 6 0 1.685333 -1.054025 2.537313 5 1 0 2.188263 1.001418 2.903913 6 1 0 1.063573 -2.904210 1.638193 7 1 0 0.079959 1.860219 1.963177 8 6 0 -0.701530 -1.597942 2.025573 9 1 0 -1.281296 -2.126787 1.265395 10 1 0 -1.001870 -2.053349 2.978915 11 6 0 -1.021072 -0.063626 2.071277 12 1 0 -1.712478 0.230415 1.275038 13 1 0 -1.537312 0.182167 3.008381 14 1 0 2.699325 -1.396218 2.733045 15 6 0 -0.023009 -1.467418 -0.931813 16 8 0 -0.966026 -0.440059 -1.097008 17 6 0 -0.371208 0.766842 -0.721219 18 6 0 0.904550 0.457830 -0.044696 19 6 0 1.149542 -0.907983 -0.228872 20 1 0 1.646238 1.236591 0.053155 21 1 0 2.117953 -1.376481 -0.332045 22 8 0 -0.251578 -2.586288 -1.301567 23 8 0 -0.889860 1.824065 -0.947712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389924 0.000000 3 C 2.398043 2.728021 0.000000 4 C 1.399871 2.397886 1.389916 0.000000 5 H 1.087986 2.152224 3.367142 2.147599 0.000000 6 H 3.382484 3.803070 1.087717 2.148996 4.256866 7 H 2.138340 1.088013 3.808477 3.376340 2.463223 8 C 2.897628 2.558981 1.517406 2.500967 3.984854 9 H 3.868353 3.370374 2.167184 3.401393 4.950580 10 H 3.381373 3.235052 2.101488 2.900814 4.417485 11 C 2.505657 1.512834 2.567898 2.919367 3.482446 12 H 3.389999 2.159347 3.324602 3.845549 4.296913 13 H 2.954753 2.105971 3.303134 3.483607 3.816018 14 H 2.152976 3.367247 2.153455 1.087928 2.457445 15 C 4.230219 3.734467 2.955359 3.888979 5.069287 16 O 4.478688 3.570564 3.742462 4.540368 5.294786 17 C 3.819337 2.822190 3.888494 4.261801 4.443816 18 C 2.728867 2.211420 3.033155 3.092264 3.261549 19 C 3.123165 2.973298 2.353110 2.821378 3.813017 20 H 2.755927 2.477710 3.716912 3.379274 2.911343 21 H 3.491083 3.720466 2.634306 2.919649 4.016314 22 O 5.157554 4.768486 3.419861 4.564696 6.042394 23 O 4.509796 3.352221 4.953245 5.201962 4.998660 6 7 8 9 10 6 H 0.000000 7 H 4.875745 0.000000 8 C 2.229796 3.545912 0.000000 9 H 2.498354 4.270377 1.092554 0.000000 10 H 2.605294 4.185462 1.098390 1.737706 0.000000 11 C 3.549961 2.219264 1.567903 2.230200 2.187047 12 H 4.202882 2.518457 2.219957 2.396333 2.936621 13 H 4.262363 2.554188 2.198461 2.904274 2.298934 14 H 2.479602 4.249488 3.479516 4.305005 3.767111 15 C 3.138465 4.411885 3.037031 2.616444 4.073731 16 O 4.203883 3.968638 3.340832 2.919827 4.383736 17 C 4.593696 2.933428 3.639531 3.626015 4.694913 18 C 3.763072 2.584220 3.330421 3.629670 4.368373 19 C 2.734637 3.689448 2.997505 3.102787 4.028689 20 H 4.471921 2.547611 4.175766 4.620854 5.137729 21 H 2.706937 4.460682 3.681969 3.830100 4.599338 22 O 3.236184 5.526291 3.499878 2.803704 4.378298 23 O 5.732310 3.068408 4.537182 4.545359 5.519537 11 12 13 14 15 11 C 0.000000 12 H 1.094760 0.000000 13 H 1.097763 1.742840 0.000000 14 H 4.006880 4.922980 4.529481 0.000000 15 C 3.461981 3.256860 4.532039 4.565891 0.000000 16 O 3.191044 2.575525 4.191390 5.386868 1.404292 17 C 2.984968 2.464102 3.951147 5.102837 2.271015 18 C 2.908140 2.939771 3.919179 3.791379 2.313854 19 C 3.273406 3.427661 4.345966 3.378336 1.477150 20 H 3.588582 3.712999 4.469918 3.901601 3.326892 21 H 4.165696 4.453879 5.191223 3.119802 2.225244 22 O 4.281591 4.087413 5.281393 5.138307 1.200347 23 O 3.562989 2.856053 4.331939 6.066337 3.403754 16 17 18 19 20 16 O 0.000000 17 C 1.397010 0.000000 18 C 2.326504 1.476730 0.000000 19 C 2.334147 2.315195 1.399782 0.000000 20 H 3.310280 2.211427 1.079882 2.219335 0.000000 21 H 3.312549 3.307751 2.218020 1.080720 2.683103 22 O 2.271251 3.405084 3.490417 2.435266 4.477877 23 O 2.270319 1.199174 2.429391 3.484247 2.789023 21 22 23 21 H 0.000000 22 O 2.831658 0.000000 23 O 4.435029 4.470328 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 2.250048 0.891771 -0.635912 2 6 0 1.246897 1.403796 0.178586 3 6 0 1.535784 -1.303777 0.012169 4 6 0 2.383343 -0.497928 -0.738908 5 1 0 2.710671 1.520673 -1.394874 6 1 0 1.498674 -2.374188 -0.177489 7 1 0 1.028718 2.468805 0.134684 8 6 0 1.135050 -0.841644 1.400826 9 1 0 0.273780 -1.402621 1.771221 10 1 0 1.964669 -1.126792 2.061799 11 6 0 0.927649 0.710221 1.484611 12 1 0 -0.080959 0.966714 1.824348 13 1 0 1.603786 1.136881 2.236862 14 1 0 2.945844 -0.919262 -1.569364 15 6 0 -1.408162 -1.191691 -0.221857 16 8 0 -1.980431 -0.099398 0.450035 17 6 0 -1.535322 1.074967 -0.161832 18 6 0 -0.436557 0.723301 -1.083667 19 6 0 -0.399606 -0.673418 -1.168525 20 1 0 -0.161626 1.422061 -1.859741 21 1 0 -0.120594 -1.254954 -2.035659 22 8 0 -1.729903 -2.318721 0.037215 23 8 0 -2.021878 2.141754 0.089658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1977058 0.8656352 0.6678884 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.1739472167 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.77D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999449 -0.022302 0.001572 -0.024546 Ang= -3.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.677884160 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0091 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 0.005648099 -0.000035370 -0.000258628 2 6 -0.002538803 0.004033229 0.000506745 3 6 -0.001589685 0.000285097 0.000057740 4 6 0.002060055 -0.002104906 -0.002428926 5 1 -0.001019104 0.000632998 0.001601474 6 1 -0.000611950 0.000289542 0.000046265 7 1 -0.001142454 -0.000232983 -0.000057821 8 6 0.001247462 0.001959580 0.002274215 9 1 0.000153805 0.001721389 -0.002296962 10 1 -0.000164580 0.000378424 0.000221253 11 6 -0.000785769 -0.003404703 -0.001720520 12 1 0.000348342 -0.001005541 0.001336806 13 1 0.000206115 -0.001663631 0.000152841 14 1 -0.000378534 -0.000506672 0.000931661 15 6 -0.000114523 0.000321432 0.002502616 16 8 0.002143387 0.000139766 -0.002462725 17 6 0.000341044 -0.002286913 -0.001662951 18 6 0.002021831 0.000538296 0.001676895 19 6 -0.002738852 0.001256440 0.001881072 20 1 0.001114366 -0.000418445 -0.002967157 21 1 -0.000709638 -0.001168767 0.001929254 22 8 -0.000246813 -0.003124884 -0.001852871 23 8 -0.003243802 0.004396624 0.000589724 ------------------------------------------------------------------- Cartesian Forces: Max 0.005648099 RMS 0.001799525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005166872 RMS 0.001068674 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04169 0.00086 0.00429 0.00458 0.00816 Eigenvalues --- 0.01044 0.01286 0.01615 0.01731 0.01941 Eigenvalues --- 0.02246 0.02626 0.02700 0.02981 0.03007 Eigenvalues --- 0.03269 0.03496 0.03669 0.03865 0.04055 Eigenvalues --- 0.04168 0.04269 0.04558 0.04708 0.05658 Eigenvalues --- 0.06044 0.06180 0.06510 0.07536 0.08270 Eigenvalues --- 0.08634 0.09007 0.10171 0.10486 0.10727 Eigenvalues --- 0.11069 0.13548 0.16530 0.17480 0.18830 Eigenvalues --- 0.19917 0.20914 0.22154 0.24162 0.24484 Eigenvalues --- 0.25390 0.27498 0.32947 0.34760 0.38370 Eigenvalues --- 0.39020 0.39155 0.39215 0.39292 0.39400 Eigenvalues --- 0.39458 0.39592 0.39738 0.39860 0.50677 Eigenvalues --- 0.53826 0.60667 0.63348 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D74 D32 1 -0.64897 -0.54891 0.13430 -0.12403 -0.12162 D5 D37 D2 D31 D77 1 0.11983 0.11862 0.10393 -0.10257 -0.10017 RFO step: Lambda0=4.313151574D-05 Lambda=-2.48334469D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03668008 RMS(Int)= 0.00063432 Iteration 2 RMS(Cart)= 0.00086653 RMS(Int)= 0.00021168 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00021168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62657 0.00451 0.00000 0.00371 0.00353 2.63011 R2 2.64537 0.00189 0.00000 0.01146 0.01110 2.65648 R3 2.05600 0.00005 0.00000 -0.00010 -0.00010 2.05590 R4 2.05605 -0.00007 0.00000 -0.00070 -0.00070 2.05535 R5 2.85884 0.00187 0.00000 0.00262 0.00287 2.86171 R6 4.17898 0.00213 0.00000 0.14061 0.14064 4.31962 R7 2.62656 0.00037 0.00000 0.00307 0.00291 2.62947 R8 2.05549 -0.00044 0.00000 -0.00075 -0.00075 2.05474 R9 2.86748 -0.00180 0.00000 -0.01308 -0.01312 2.85436 R10 4.44673 -0.00188 0.00000 -0.06164 -0.06161 4.38512 R11 2.05589 -0.00003 0.00000 -0.00005 -0.00005 2.05583 R12 2.06463 0.00069 0.00000 0.00168 0.00168 2.06631 R13 2.07566 0.00008 0.00000 -0.00027 -0.00027 2.07538 R14 2.96291 -0.00402 0.00000 -0.01731 -0.01704 2.94587 R15 2.06880 -0.00146 0.00000 -0.00249 -0.00249 2.06631 R16 2.07447 -0.00034 0.00000 0.00048 0.00048 2.07495 R17 2.65373 0.00009 0.00000 -0.00775 -0.00765 2.64608 R18 2.79141 0.00060 0.00000 0.00306 0.00335 2.79476 R19 2.26833 0.00353 0.00000 0.00562 0.00562 2.27395 R20 2.63997 0.00041 0.00000 0.00990 0.00968 2.64964 R21 2.79062 0.00276 0.00000 0.01185 0.01161 2.80222 R22 2.26611 0.00517 0.00000 0.00593 0.00593 2.27204 R23 2.64520 0.00141 0.00000 -0.00250 -0.00233 2.64287 R24 2.04068 0.00020 0.00000 0.00034 0.00034 2.04102 R25 2.04226 -0.00031 0.00000 -0.00120 -0.00120 2.04107 A1 2.06866 -0.00122 0.00000 -0.00292 -0.00300 2.06565 A2 2.09602 -0.00001 0.00000 0.00253 0.00231 2.09833 A3 2.07396 0.00149 0.00000 0.01000 0.00977 2.08373 A4 2.07336 0.00041 0.00000 0.01296 0.01280 2.08617 A5 2.08209 -0.00065 0.00000 -0.00164 -0.00174 2.08035 A6 1.67255 0.00017 0.00000 -0.00986 -0.00979 1.66276 A7 2.02783 0.00027 0.00000 -0.00624 -0.00603 2.02180 A8 1.69665 0.00046 0.00000 0.01965 0.01971 1.71637 A9 1.76302 -0.00066 0.00000 -0.01970 -0.02007 1.74295 A10 2.09110 -0.00060 0.00000 -0.00456 -0.00474 2.08636 A11 2.07030 0.00081 0.00000 0.01020 0.01011 2.08041 A12 1.64596 0.00047 0.00000 0.00499 0.00518 1.65114 A13 2.03786 -0.00009 0.00000 -0.00295 -0.00272 2.03514 A14 1.71942 -0.00006 0.00000 -0.00827 -0.00824 1.71117 A15 1.73188 -0.00069 0.00000 -0.00288 -0.00315 1.72873 A16 2.06888 -0.00025 0.00000 0.00160 0.00168 2.07057 A17 2.08273 0.00042 0.00000 0.00214 0.00204 2.08477 A18 2.09814 0.00004 0.00000 -0.00050 -0.00057 2.09756 A19 1.94128 -0.00019 0.00000 0.00153 0.00167 1.94294 A20 1.84645 -0.00023 0.00000 0.00509 0.00515 1.85160 A21 1.96630 0.00145 0.00000 0.00195 0.00155 1.96786 A22 1.83186 0.00098 0.00000 0.00645 0.00637 1.83823 A23 1.96688 -0.00143 0.00000 -0.01216 -0.01201 1.95488 A24 1.90149 -0.00056 0.00000 -0.00144 -0.00138 1.90012 A25 1.96029 0.00039 0.00000 0.01108 0.01101 1.97131 A26 1.93362 0.00015 0.00000 -0.00067 -0.00066 1.93296 A27 1.85815 0.00089 0.00000 0.00164 0.00173 1.85988 A28 1.95018 -0.00036 0.00000 -0.00667 -0.00661 1.94357 A29 1.91753 -0.00125 0.00000 -0.00862 -0.00868 1.90885 A30 1.83769 0.00020 0.00000 0.00289 0.00284 1.84053 A31 1.88805 -0.00020 0.00000 -0.00012 -0.00009 1.88796 A32 2.11510 0.00018 0.00000 0.00464 0.00446 2.11955 A33 2.27938 0.00005 0.00000 -0.00359 -0.00377 2.27561 A34 1.89069 0.00129 0.00000 0.00443 0.00398 1.89467 A35 1.88629 -0.00088 0.00000 0.00316 0.00242 1.88871 A36 2.12550 0.00027 0.00000 -0.00566 -0.00541 2.12009 A37 2.27137 0.00062 0.00000 0.00237 0.00263 2.27401 A38 1.70805 0.00115 0.00000 0.02041 0.02018 1.72823 A39 1.89817 -0.00171 0.00000 -0.03934 -0.03918 1.85899 A40 1.58808 0.00106 0.00000 0.02249 0.02227 1.61035 A41 1.87036 -0.00024 0.00000 -0.00399 -0.00423 1.86613 A42 2.07597 -0.00038 0.00000 0.00781 0.00754 2.08351 A43 2.20852 0.00035 0.00000 -0.00474 -0.00431 2.20421 A44 1.71733 0.00042 0.00000 0.01338 0.01305 1.73038 A45 1.83236 0.00151 0.00000 0.03794 0.03775 1.87011 A46 1.61692 -0.00173 0.00000 -0.04243 -0.04258 1.57434 A47 1.86839 0.00026 0.00000 0.00869 0.00784 1.87623 A48 2.09635 -0.00092 0.00000 -0.02127 -0.02123 2.07512 A49 2.20481 0.00062 0.00000 0.00980 0.01052 2.21533 D1 -2.96393 -0.00080 0.00000 -0.01441 -0.01422 -2.97815 D2 0.66030 -0.00093 0.00000 -0.02420 -0.02416 0.63614 D3 -1.19167 -0.00008 0.00000 0.00549 0.00577 -1.18589 D4 -0.14210 0.00040 0.00000 0.02090 0.02093 -0.12117 D5 -2.80106 0.00027 0.00000 0.01110 0.01099 -2.79007 D6 1.63016 0.00112 0.00000 0.04079 0.04093 1.67109 D7 -0.03685 -0.00018 0.00000 0.01378 0.01381 -0.02304 D8 2.83056 0.00066 0.00000 0.02671 0.02666 2.85722 D9 -2.86277 -0.00110 0.00000 -0.01972 -0.01968 -2.88246 D10 0.00464 -0.00026 0.00000 -0.00680 -0.00683 -0.00219 D11 -0.57466 0.00034 0.00000 -0.00288 -0.00286 -0.57751 D12 -2.76914 0.00039 0.00000 -0.00199 -0.00200 -2.77115 D13 1.52478 -0.00040 0.00000 -0.00596 -0.00597 1.51882 D14 3.03734 0.00017 0.00000 -0.01757 -0.01748 3.01986 D15 0.84285 0.00022 0.00000 -0.01668 -0.01662 0.82623 D16 -1.14641 -0.00057 0.00000 -0.02064 -0.02059 -1.16700 D17 1.22602 -0.00009 0.00000 -0.02744 -0.02736 1.19866 D18 -0.96847 -0.00003 0.00000 -0.02655 -0.02650 -0.99498 D19 -2.95773 -0.00082 0.00000 -0.03052 -0.03047 -2.98820 D20 3.00761 0.00008 0.00000 -0.02524 -0.02532 2.98229 D21 1.06692 0.00034 0.00000 -0.01840 -0.01774 1.04917 D22 -1.19153 -0.00001 0.00000 -0.01154 -0.01110 -1.20263 D23 -1.18007 0.00062 0.00000 -0.01021 -0.01047 -1.19054 D24 -3.12076 0.00088 0.00000 -0.00336 -0.00289 -3.12365 D25 0.90398 0.00053 0.00000 0.00349 0.00375 0.90773 D26 0.88885 0.00087 0.00000 -0.01597 -0.01632 0.87253 D27 -1.05184 0.00113 0.00000 -0.00913 -0.00874 -1.06058 D28 2.97289 0.00078 0.00000 -0.00227 -0.00210 2.97080 D29 2.95498 0.00034 0.00000 0.00487 0.00476 2.95974 D30 0.09006 -0.00057 0.00000 -0.00860 -0.00861 0.08145 D31 -0.62882 0.00061 0.00000 0.01085 0.01078 -0.61804 D32 2.78945 -0.00030 0.00000 -0.00263 -0.00260 2.78685 D33 1.16823 0.00025 0.00000 0.01247 0.01225 1.18047 D34 -1.69670 -0.00066 0.00000 -0.00101 -0.00113 -1.69782 D35 2.86954 -0.00085 0.00000 -0.04503 -0.04503 2.82451 D36 -1.43392 0.00008 0.00000 -0.03396 -0.03390 -1.46782 D37 0.64182 0.00006 0.00000 -0.03141 -0.03143 0.61039 D38 -0.70092 -0.00073 0.00000 -0.03977 -0.03983 -0.74075 D39 1.27880 0.00021 0.00000 -0.02870 -0.02869 1.25011 D40 -2.92864 0.00019 0.00000 -0.02615 -0.02622 -2.95486 D41 1.12250 -0.00121 0.00000 -0.05186 -0.05192 1.07059 D42 3.10222 -0.00027 0.00000 -0.04078 -0.04078 3.06144 D43 -1.10521 -0.00030 0.00000 -0.03823 -0.03831 -1.14353 D44 -2.88873 -0.00176 0.00000 -0.04242 -0.04276 -2.93149 D45 -0.96427 -0.00096 0.00000 -0.01888 -0.01912 -0.98339 D46 1.28326 -0.00054 0.00000 -0.01413 -0.01445 1.26880 D47 1.28221 -0.00124 0.00000 -0.03736 -0.03755 1.24466 D48 -3.07652 -0.00043 0.00000 -0.01383 -0.01391 -3.09043 D49 -0.82899 -0.00001 0.00000 -0.00907 -0.00925 -0.83824 D50 -0.79563 -0.00094 0.00000 -0.03129 -0.03173 -0.82735 D51 1.12884 -0.00014 0.00000 -0.00776 -0.00809 1.12075 D52 -2.90682 0.00028 0.00000 -0.00300 -0.00342 -2.91025 D53 -0.05375 0.00021 0.00000 0.02652 0.02660 -0.02715 D54 2.13169 0.00044 0.00000 0.02901 0.02907 2.16077 D55 -2.11845 -0.00031 0.00000 0.02317 0.02328 -2.09517 D56 -2.26789 0.00046 0.00000 0.03296 0.03299 -2.23490 D57 -0.08244 0.00068 0.00000 0.03545 0.03546 -0.04698 D58 1.95059 -0.00007 0.00000 0.02961 0.02967 1.98026 D59 1.98961 0.00044 0.00000 0.03305 0.03303 2.02264 D60 -2.10813 0.00066 0.00000 0.03555 0.03550 -2.07263 D61 -0.07509 -0.00009 0.00000 0.02970 0.02970 -0.04539 D62 0.15359 -0.00069 0.00000 -0.02495 -0.02510 0.12849 D63 -3.02292 0.00035 0.00000 -0.00014 -0.00021 -3.02313 D64 1.84877 0.00205 0.00000 0.03193 0.03185 1.88062 D65 -0.04636 0.00020 0.00000 -0.01620 -0.01627 -0.06263 D66 -2.72369 0.00006 0.00000 -0.01488 -0.01502 -2.73870 D67 -1.25347 0.00088 0.00000 0.00374 0.00373 -1.24974 D68 3.13458 -0.00098 0.00000 -0.04439 -0.04439 3.09019 D69 0.45725 -0.00112 0.00000 -0.04308 -0.04313 0.41412 D70 -0.19854 0.00108 0.00000 0.05466 0.05488 -0.14366 D71 2.94902 0.00110 0.00000 0.07553 0.07570 3.02472 D72 -1.79435 0.00037 0.00000 -0.02995 -0.02977 -1.82413 D73 0.16883 -0.00110 0.00000 -0.06566 -0.06555 0.10328 D74 2.82157 -0.00145 0.00000 -0.06913 -0.06902 2.75254 D75 1.34061 0.00035 0.00000 -0.05319 -0.05310 1.28751 D76 -2.97939 -0.00112 0.00000 -0.08891 -0.08888 -3.06827 D77 -0.32666 -0.00146 0.00000 -0.09237 -0.09235 -0.41901 D78 -0.05632 -0.00013 0.00000 0.02137 0.02108 -0.03524 D79 1.75705 0.00100 0.00000 0.05370 0.05364 1.81069 D80 -1.88607 0.00062 0.00000 0.04154 0.04121 -1.84486 D81 -1.88612 -0.00063 0.00000 0.01609 0.01591 -1.87021 D82 -0.07275 0.00050 0.00000 0.04842 0.04846 -0.02429 D83 2.56731 0.00012 0.00000 0.03626 0.03603 2.60334 D84 1.79239 0.00003 0.00000 0.01531 0.01538 1.80777 D85 -2.67742 0.00116 0.00000 0.04763 0.04793 -2.62949 D86 -0.03736 0.00078 0.00000 0.03548 0.03550 -0.00186 Item Value Threshold Converged? Maximum Force 0.005167 0.000450 NO RMS Force 0.001069 0.000300 NO Maximum Displacement 0.133583 0.001800 NO RMS Displacement 0.036781 0.001200 NO Predicted change in Energy=-1.374687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409124 0.316493 2.653171 2 6 0 0.237955 0.805494 2.081918 3 6 0 0.771575 -1.867301 1.871120 4 6 0 1.688936 -1.055731 2.531385 5 1 0 2.204907 1.000131 2.941220 6 1 0 1.044500 -2.888892 1.617887 7 1 0 0.075126 1.879584 2.029147 8 6 0 -0.703989 -1.576066 2.010378 9 1 0 -1.281244 -2.059573 1.217527 10 1 0 -1.023960 -2.063695 2.940958 11 6 0 -1.010723 -0.050851 2.109155 12 1 0 -1.714038 0.264945 1.333757 13 1 0 -1.513147 0.158551 3.062757 14 1 0 2.697381 -1.415174 2.724695 15 6 0 -0.007146 -1.490444 -0.942109 16 8 0 -0.945832 -0.475273 -1.163433 17 6 0 -0.385072 0.745957 -0.763284 18 6 0 0.899958 0.463916 -0.079136 19 6 0 1.138129 -0.907997 -0.209776 20 1 0 1.648829 1.239760 -0.017534 21 1 0 2.099325 -1.396920 -0.270120 22 8 0 -0.201751 -2.617620 -1.315722 23 8 0 -0.947485 1.789920 -0.961734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391793 0.000000 3 C 2.405624 2.733682 0.000000 4 C 1.405747 2.402400 1.391455 0.000000 5 H 1.087935 2.155268 3.379604 2.158879 0.000000 6 H 3.388106 3.809768 1.087320 2.147151 4.268754 7 H 2.147605 1.087643 3.814336 3.387137 2.478160 8 C 2.908644 2.562070 1.510464 2.503655 3.995614 9 H 3.865857 3.356151 2.162920 3.399397 4.948349 10 H 3.415848 3.250019 2.099303 2.922935 4.451136 11 C 2.507300 1.514353 2.555922 2.911395 3.483844 12 H 3.390819 2.159217 3.318660 3.841710 4.299136 13 H 2.955059 2.108777 3.277809 3.465570 3.814047 14 H 2.159489 3.375396 2.154469 1.087901 2.474493 15 C 4.265780 3.804753 2.943244 3.889837 5.116286 16 O 4.554029 3.684293 3.754429 4.574999 5.380720 17 C 3.882750 2.913226 3.886777 4.289806 4.527245 18 C 2.783250 2.285842 3.042129 3.121960 3.333612 19 C 3.125584 2.999704 2.320507 2.799853 3.835067 20 H 2.835938 2.566486 3.740376 3.430434 3.020077 21 H 3.458004 3.721211 2.563023 2.851888 4.008704 22 O 5.191922 4.843037 3.415597 4.562284 6.082901 23 O 4.559839 3.411478 4.935128 5.220185 5.078818 6 7 8 9 10 6 H 0.000000 7 H 4.883358 0.000000 8 C 2.221436 3.542441 0.000000 9 H 2.501429 4.244458 1.093442 0.000000 10 H 2.590366 4.193905 1.098246 1.742535 0.000000 11 C 3.538328 2.216314 1.558885 2.214306 2.177984 12 H 4.199637 2.508333 2.206204 2.367320 2.912364 13 H 4.232744 2.559866 2.184292 2.894603 2.278709 14 H 2.475658 4.267954 3.479289 4.303053 3.783613 15 C 3.100838 4.493575 3.034815 2.571238 4.054718 16 O 4.186015 4.096373 3.367983 2.879493 4.401729 17 C 4.574471 3.048699 3.631350 3.549330 4.692945 18 C 3.760598 2.670078 3.331702 3.578683 4.383063 19 C 2.696862 3.730061 2.961215 3.035900 3.992166 20 H 4.481694 2.659853 4.192499 4.582172 5.177769 21 H 2.627396 4.485475 3.618195 3.752393 4.528855 22 O 3.198874 5.611564 3.521366 2.809639 4.370605 23 O 5.702081 3.162142 4.496954 4.436121 5.485180 11 12 13 14 15 11 C 0.000000 12 H 1.093445 0.000000 13 H 1.098014 1.743880 0.000000 14 H 3.998787 4.921192 4.507709 0.000000 15 C 3.519916 3.342819 4.585431 4.556927 0.000000 16 O 3.300633 2.715515 4.310947 5.410541 1.400245 17 C 3.045858 2.528855 4.031897 5.132056 2.275147 18 C 2.950305 2.978059 3.973388 3.824026 2.321009 19 C 3.275623 3.448644 4.344682 3.361490 1.478922 20 H 3.641661 3.753016 4.544810 3.958277 3.324320 21 H 4.140683 4.458246 5.155339 3.054001 2.213038 22 O 4.355746 4.197134 5.347706 5.116230 1.203322 23 O 3.580893 2.860495 4.379254 6.094869 3.412537 16 17 18 19 20 16 O 0.000000 17 C 1.402132 0.000000 18 C 2.337673 1.482872 0.000000 19 C 2.332296 2.315616 1.398548 0.000000 20 H 3.314617 2.221877 1.080063 2.215994 0.000000 21 H 3.304606 3.317734 2.222086 1.080086 2.686788 22 O 2.272993 3.413567 3.498395 2.437459 4.470941 23 O 2.274155 1.202310 2.439326 3.491988 2.816919 21 22 23 21 H 0.000000 22 O 2.806839 0.000000 23 O 4.462883 4.484175 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 2.304023 0.810522 -0.672466 2 6 0 1.344010 1.395700 0.147917 3 6 0 1.482765 -1.332638 0.048247 4 6 0 2.364487 -0.592599 -0.733455 5 1 0 2.802532 1.400206 -1.438864 6 1 0 1.396769 -2.404980 -0.109712 7 1 0 1.176434 2.469082 0.095602 8 6 0 1.099561 -0.817409 1.415432 9 1 0 0.188499 -1.299113 1.780867 10 1 0 1.894975 -1.145119 2.098123 11 6 0 0.999415 0.737386 1.467440 12 1 0 0.015306 1.061590 1.816789 13 1 0 1.714036 1.123828 2.206097 14 1 0 2.906910 -1.069723 -1.546878 15 6 0 -1.445368 -1.168344 -0.200204 16 8 0 -2.029175 -0.059887 0.425240 17 6 0 -1.536078 1.104903 -0.179817 18 6 0 -0.443793 0.719505 -1.105716 19 6 0 -0.405693 -0.678297 -1.130871 20 1 0 -0.179306 1.380956 -1.917546 21 1 0 -0.109940 -1.304607 -1.959636 22 8 0 -1.795742 -2.290569 0.056373 23 8 0 -1.973358 2.189894 0.097902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1949301 0.8530023 0.6585389 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.1538216521 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.87D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.009409 -0.001149 0.013683 Ang= 1.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679100499 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0092 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 0.000723426 -0.000460881 -0.002639562 2 6 -0.000146740 0.001191844 0.003270429 3 6 0.002758028 0.000543630 0.000774628 4 6 -0.000629480 0.000008980 -0.001841641 5 1 -0.000501549 0.000069014 0.000613167 6 1 -0.000396793 -0.000146538 0.000079011 7 1 0.000247312 0.000007224 -0.000605840 8 6 -0.001107962 0.000201861 0.002053786 9 1 0.000578373 0.000481287 -0.000814383 10 1 -0.000311040 -0.000324948 -0.000118116 11 6 -0.000497401 -0.000251086 -0.002000949 12 1 -0.000318887 0.000292651 0.000269446 13 1 0.000252831 -0.000178949 -0.000211950 14 1 -0.000286331 -0.000249630 0.000462798 15 6 0.000082067 -0.001323347 -0.001023122 16 8 0.001855598 0.001594373 0.000232025 17 6 -0.001229639 0.000628336 0.001826809 18 6 -0.001419017 -0.003763927 -0.001729800 19 6 -0.000424795 0.000406705 -0.000497532 20 1 -0.000176767 0.000308562 0.000365506 21 1 0.000294889 0.000509758 0.000680851 22 8 0.000090570 0.001295654 0.000925831 23 8 0.000563309 -0.000840574 -0.000071392 ------------------------------------------------------------------- Cartesian Forces: Max 0.003763927 RMS 0.001102567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001605028 RMS 0.000426945 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04181 -0.00044 0.00447 0.00450 0.00779 Eigenvalues --- 0.01102 0.01295 0.01527 0.01730 0.02035 Eigenvalues --- 0.02241 0.02548 0.02696 0.02981 0.03041 Eigenvalues --- 0.03268 0.03493 0.03655 0.03870 0.04102 Eigenvalues --- 0.04166 0.04272 0.04570 0.04718 0.05697 Eigenvalues --- 0.06084 0.06280 0.06549 0.07517 0.08278 Eigenvalues --- 0.08654 0.09017 0.10229 0.10528 0.10846 Eigenvalues --- 0.11151 0.13583 0.16596 0.17539 0.18930 Eigenvalues --- 0.19968 0.20987 0.22173 0.24177 0.24539 Eigenvalues --- 0.25506 0.27523 0.33012 0.34815 0.38372 Eigenvalues --- 0.39021 0.39155 0.39215 0.39292 0.39401 Eigenvalues --- 0.39460 0.39593 0.39738 0.39862 0.50925 Eigenvalues --- 0.53874 0.60676 0.63421 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D74 D32 1 0.64585 0.55127 -0.13360 0.12191 0.12140 D37 D5 D2 D31 D77 1 -0.12017 -0.11899 -0.10584 0.10378 0.09892 RFO step: Lambda0=1.230374585D-06 Lambda=-1.40720552D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09591582 RMS(Int)= 0.00497459 Iteration 2 RMS(Cart)= 0.00603904 RMS(Int)= 0.00094697 Iteration 3 RMS(Cart)= 0.00002322 RMS(Int)= 0.00094665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63011 -0.00051 0.00000 -0.00563 -0.00461 2.62550 R2 2.65648 -0.00017 0.00000 -0.01090 -0.01021 2.64627 R3 2.05590 -0.00016 0.00000 -0.00091 -0.00091 2.05499 R4 2.05535 0.00000 0.00000 -0.00104 -0.00104 2.05430 R5 2.86171 0.00029 0.00000 0.00260 0.00219 2.86390 R6 4.31962 -0.00029 0.00000 -0.04726 -0.04676 4.27285 R7 2.62947 -0.00157 0.00000 0.00046 0.00011 2.62958 R8 2.05474 0.00002 0.00000 0.00102 0.00102 2.05576 R9 2.85436 0.00118 0.00000 0.03307 0.03298 2.88734 R10 4.38512 -0.00042 0.00000 -0.07044 -0.07091 4.31421 R11 2.05583 -0.00010 0.00000 -0.00070 -0.00070 2.05513 R12 2.06631 0.00007 0.00000 -0.00098 -0.00098 2.06533 R13 2.07538 0.00013 0.00000 -0.00061 -0.00061 2.07478 R14 2.94587 -0.00003 0.00000 -0.00144 -0.00215 2.94371 R15 2.06631 0.00010 0.00000 0.00072 0.00072 2.06703 R16 2.07495 -0.00034 0.00000 -0.00034 -0.00034 2.07460 R17 2.64608 -0.00001 0.00000 0.01650 0.01576 2.66184 R18 2.79476 -0.00068 0.00000 -0.00101 -0.00140 2.79336 R19 2.27395 -0.00152 0.00000 -0.01168 -0.01168 2.26227 R20 2.64964 -0.00161 0.00000 -0.02625 -0.02635 2.62330 R21 2.80222 -0.00130 0.00000 -0.02817 -0.02747 2.77475 R22 2.27204 -0.00098 0.00000 -0.00273 -0.00273 2.26930 R23 2.64287 -0.00146 0.00000 -0.00508 -0.00462 2.63825 R24 2.04102 0.00012 0.00000 0.00125 0.00125 2.04228 R25 2.04107 0.00000 0.00000 0.00009 0.00009 2.04115 A1 2.06565 0.00030 0.00000 0.01039 0.00923 2.07488 A2 2.09833 -0.00025 0.00000 0.00327 0.00273 2.10106 A3 2.08373 0.00006 0.00000 0.00396 0.00340 2.08714 A4 2.08617 -0.00003 0.00000 0.00014 0.00023 2.08640 A5 2.08035 0.00041 0.00000 -0.00941 -0.01006 2.07029 A6 1.66276 -0.00054 0.00000 -0.00962 -0.00981 1.65295 A7 2.02180 -0.00004 0.00000 0.01405 0.01465 2.03645 A8 1.71637 0.00020 0.00000 0.00753 0.00806 1.72442 A9 1.74295 -0.00042 0.00000 -0.00851 -0.00924 1.73371 A10 2.08636 0.00015 0.00000 0.01509 0.01575 2.10210 A11 2.08041 0.00011 0.00000 0.00692 0.00604 2.08645 A12 1.65114 -0.00001 0.00000 -0.00355 -0.00409 1.64705 A13 2.03514 -0.00018 0.00000 -0.02253 -0.02216 2.01298 A14 1.71117 0.00013 0.00000 0.01956 0.02033 1.73150 A15 1.72873 -0.00033 0.00000 -0.01390 -0.01459 1.71414 A16 2.07057 0.00008 0.00000 0.00475 0.00283 2.07340 A17 2.08477 0.00016 0.00000 0.00636 0.00716 2.09193 A18 2.09756 -0.00017 0.00000 -0.00528 -0.00450 2.09307 A19 1.94294 -0.00042 0.00000 -0.02880 -0.02765 1.91529 A20 1.85160 0.00019 0.00000 0.01825 0.01887 1.87047 A21 1.96786 0.00013 0.00000 0.00884 0.00511 1.97296 A22 1.83823 0.00017 0.00000 -0.00051 -0.00076 1.83747 A23 1.95488 -0.00006 0.00000 -0.01335 -0.01292 1.94196 A24 1.90012 0.00002 0.00000 0.01829 0.01934 1.91946 A25 1.97131 -0.00044 0.00000 -0.00367 -0.00765 1.96366 A26 1.93296 0.00006 0.00000 0.00203 0.00331 1.93627 A27 1.85988 0.00018 0.00000 -0.01113 -0.00997 1.84991 A28 1.94357 0.00055 0.00000 0.01247 0.01357 1.95714 A29 1.90885 -0.00021 0.00000 -0.00253 -0.00141 1.90745 A30 1.84053 -0.00015 0.00000 0.00201 0.00140 1.84193 A31 1.88796 -0.00067 0.00000 -0.00726 -0.00798 1.87999 A32 2.11955 0.00041 0.00000 -0.00282 -0.00273 2.11683 A33 2.27561 0.00025 0.00000 0.00974 0.00986 2.28547 A34 1.89467 0.00066 0.00000 0.01348 0.01316 1.90783 A35 1.88871 -0.00060 0.00000 -0.01056 -0.00984 1.87886 A36 2.12009 0.00029 0.00000 0.00938 0.00851 2.12860 A37 2.27401 0.00033 0.00000 0.00243 0.00156 2.27557 A38 1.72823 -0.00077 0.00000 0.06085 0.05964 1.78788 A39 1.85899 0.00055 0.00000 0.05649 0.05213 1.91112 A40 1.61035 -0.00030 0.00000 -0.08586 -0.08433 1.52602 A41 1.86613 0.00086 0.00000 0.02823 0.02593 1.89206 A42 2.08351 -0.00035 0.00000 -0.04289 -0.04186 2.04165 A43 2.20421 -0.00029 0.00000 0.00262 0.00383 2.20804 A44 1.73038 0.00019 0.00000 0.02753 0.02671 1.75709 A45 1.87011 -0.00022 0.00000 -0.03850 -0.04060 1.82951 A46 1.57434 0.00000 0.00000 0.03192 0.03217 1.60651 A47 1.87623 -0.00020 0.00000 -0.01800 -0.01631 1.85992 A48 2.07512 0.00040 0.00000 0.04172 0.04020 2.11532 A49 2.21533 -0.00014 0.00000 -0.03148 -0.03158 2.18374 D1 -2.97815 0.00024 0.00000 0.00448 0.00449 -2.97366 D2 0.63614 -0.00057 0.00000 -0.01044 -0.01074 0.62539 D3 -1.18589 0.00015 0.00000 0.00754 0.00808 -1.17782 D4 -0.12117 0.00071 0.00000 0.07416 0.07413 -0.04704 D5 -2.79007 -0.00010 0.00000 0.05925 0.05889 -2.73118 D6 1.67109 0.00062 0.00000 0.07723 0.07771 1.74880 D7 -0.02304 0.00021 0.00000 0.05957 0.05954 0.03650 D8 2.85722 0.00048 0.00000 0.08339 0.08338 2.94060 D9 -2.88246 -0.00020 0.00000 -0.00940 -0.00941 -2.89186 D10 -0.00219 0.00007 0.00000 0.01443 0.01443 0.01224 D11 -0.57751 0.00090 0.00000 -0.10062 -0.10071 -0.67822 D12 -2.77115 0.00046 0.00000 -0.11602 -0.11550 -2.88665 D13 1.51882 0.00050 0.00000 -0.11328 -0.11331 1.40551 D14 3.01986 0.00013 0.00000 -0.11162 -0.11195 2.90790 D15 0.82623 -0.00032 0.00000 -0.12702 -0.12675 0.69948 D16 -1.16700 -0.00027 0.00000 -0.12428 -0.12456 -1.29155 D17 1.19866 0.00013 0.00000 -0.11993 -0.12059 1.07807 D18 -0.99498 -0.00031 0.00000 -0.13532 -0.13538 -1.13036 D19 -2.98820 -0.00027 0.00000 -0.13258 -0.13319 -3.12139 D20 2.98229 0.00051 0.00000 -0.04448 -0.04287 2.93941 D21 1.04917 -0.00028 0.00000 -0.11387 -0.11525 0.93393 D22 -1.20263 -0.00001 0.00000 -0.09764 -0.09783 -1.30046 D23 -1.19054 0.00041 0.00000 -0.04504 -0.04332 -1.23386 D24 -3.12365 -0.00039 0.00000 -0.11443 -0.11569 3.04384 D25 0.90773 -0.00012 0.00000 -0.09820 -0.09828 0.80945 D26 0.87253 0.00032 0.00000 -0.03045 -0.02819 0.84434 D27 -1.06058 -0.00048 0.00000 -0.09984 -0.10056 -1.16115 D28 2.97080 -0.00021 0.00000 -0.08361 -0.08315 2.88765 D29 2.95974 0.00015 0.00000 0.01967 0.01971 2.97945 D30 0.08145 -0.00017 0.00000 -0.00614 -0.00594 0.07551 D31 -0.61804 0.00034 0.00000 0.01274 0.01324 -0.60480 D32 2.78685 0.00002 0.00000 -0.01307 -0.01241 2.77444 D33 1.18047 -0.00002 0.00000 -0.00409 -0.00496 1.17551 D34 -1.69782 -0.00034 0.00000 -0.02990 -0.03061 -1.72843 D35 2.82451 -0.00049 0.00000 -0.16131 -0.16189 2.66262 D36 -1.46782 -0.00039 0.00000 -0.16588 -0.16618 -1.63400 D37 0.61039 -0.00017 0.00000 -0.12688 -0.12674 0.48365 D38 -0.74075 -0.00023 0.00000 -0.15907 -0.15914 -0.89989 D39 1.25011 -0.00013 0.00000 -0.16364 -0.16344 1.08667 D40 -2.95486 0.00009 0.00000 -0.12463 -0.12399 -3.07886 D41 1.07059 -0.00031 0.00000 -0.15066 -0.14988 0.92071 D42 3.06144 -0.00021 0.00000 -0.15523 -0.15417 2.90727 D43 -1.14353 0.00001 0.00000 -0.11622 -0.11473 -1.25826 D44 -2.93149 0.00021 0.00000 -0.08121 -0.08016 -3.01165 D45 -0.98339 0.00000 0.00000 -0.10126 -0.09990 -1.08328 D46 1.26880 -0.00022 0.00000 -0.13220 -0.13163 1.13718 D47 1.24466 0.00003 0.00000 -0.09940 -0.09917 1.14549 D48 -3.09043 -0.00018 0.00000 -0.11945 -0.11890 3.07386 D49 -0.83824 -0.00039 0.00000 -0.15039 -0.15063 -0.98887 D50 -0.82735 0.00026 0.00000 -0.07752 -0.07751 -0.90487 D51 1.12075 0.00005 0.00000 -0.09757 -0.09725 1.02350 D52 -2.91025 -0.00016 0.00000 -0.12851 -0.12898 -3.03922 D53 -0.02715 -0.00033 0.00000 0.15751 0.15749 0.13034 D54 2.16077 -0.00015 0.00000 0.16730 0.16675 2.32752 D55 -2.09517 -0.00013 0.00000 0.17550 0.17560 -1.91957 D56 -2.23490 0.00019 0.00000 0.20031 0.20082 -2.03407 D57 -0.04698 0.00037 0.00000 0.21010 0.21009 0.16310 D58 1.98026 0.00038 0.00000 0.21830 0.21894 2.19920 D59 2.02264 0.00000 0.00000 0.19737 0.19745 2.22009 D60 -2.07263 0.00018 0.00000 0.20716 0.20671 -1.86592 D61 -0.04539 0.00019 0.00000 0.21536 0.21556 0.17017 D62 0.12849 -0.00015 0.00000 -0.02474 -0.02533 0.10316 D63 -3.02313 -0.00040 0.00000 -0.05589 -0.05625 -3.07938 D64 1.88062 -0.00025 0.00000 -0.03607 -0.03792 1.84270 D65 -0.06263 -0.00003 0.00000 0.00016 0.00069 -0.06194 D66 -2.73870 -0.00007 0.00000 0.02559 0.02628 -2.71242 D67 -1.24974 0.00003 0.00000 -0.00107 -0.00282 -1.25256 D68 3.09019 0.00025 0.00000 0.03516 0.03579 3.12599 D69 0.41412 0.00022 0.00000 0.06059 0.06138 0.47550 D70 -0.14366 0.00034 0.00000 0.04091 0.04092 -0.10274 D71 3.02472 -0.00015 0.00000 -0.00287 -0.00280 3.02192 D72 -1.82413 -0.00092 0.00000 -0.13288 -0.13240 -1.95653 D73 0.10328 -0.00037 0.00000 -0.04037 -0.04048 0.06280 D74 2.75254 -0.00003 0.00000 -0.05800 -0.05756 2.69499 D75 1.28751 -0.00037 0.00000 -0.08381 -0.08359 1.20392 D76 -3.06827 0.00017 0.00000 0.00870 0.00834 -3.05993 D77 -0.41901 0.00052 0.00000 -0.00893 -0.00874 -0.42775 D78 -0.03524 -0.00009 0.00000 0.11806 0.11972 0.08448 D79 1.81069 -0.00005 0.00000 0.12571 0.12694 1.93763 D80 -1.84486 0.00018 0.00000 0.12348 0.12516 -1.71971 D81 -1.87021 0.00022 0.00000 0.01685 0.01708 -1.85313 D82 -0.02429 0.00026 0.00000 0.02450 0.02430 0.00002 D83 2.60334 0.00049 0.00000 0.02228 0.02252 2.62587 D84 1.80777 -0.00017 0.00000 0.05189 0.05198 1.85975 D85 -2.62949 -0.00013 0.00000 0.05953 0.05920 -2.57029 D86 -0.00186 0.00009 0.00000 0.05731 0.05742 0.05556 Item Value Threshold Converged? Maximum Force 0.001605 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.380246 0.001800 NO RMS Displacement 0.095787 0.001200 NO Predicted change in Energy=-1.405295D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447059 0.316774 2.620454 2 6 0 0.269643 0.837476 2.098093 3 6 0 0.748429 -1.851583 1.855774 4 6 0 1.682217 -1.059818 2.517175 5 1 0 2.256618 0.978848 2.918496 6 1 0 0.970828 -2.891658 1.627247 7 1 0 0.144189 1.915121 2.029456 8 6 0 -0.736835 -1.507207 1.955358 9 1 0 -1.258657 -1.862118 1.063043 10 1 0 -1.150800 -2.094597 2.785446 11 6 0 -0.996198 0.009886 2.195636 12 1 0 -1.773360 0.404857 1.534975 13 1 0 -1.375198 0.155918 3.215573 14 1 0 2.667412 -1.459473 2.746055 15 6 0 0.087540 -1.557531 -0.994475 16 8 0 -0.895459 -0.577747 -1.234986 17 6 0 -0.450168 0.646620 -0.755703 18 6 0 0.818881 0.415295 -0.054268 19 6 0 1.159944 -0.931419 -0.192633 20 1 0 1.503793 1.248969 0.007801 21 1 0 2.168127 -1.318774 -0.207077 22 8 0 -0.049033 -2.682812 -1.379495 23 8 0 -1.057612 1.664187 -0.949718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389352 0.000000 3 C 2.403038 2.742079 0.000000 4 C 1.400346 2.402232 1.391511 0.000000 5 H 1.087454 2.154324 3.378661 2.155726 0.000000 6 H 3.392239 3.823584 1.087861 2.157240 4.278013 7 H 2.145102 1.087091 3.818813 3.384326 2.475753 8 C 2.922097 2.555564 1.527914 2.523411 4.008598 9 H 3.807098 3.270296 2.157992 3.377414 4.885790 10 H 3.548352 3.329739 2.128477 3.027990 4.590671 11 C 2.498831 1.515511 2.573771 2.901993 3.470191 12 H 3.399577 2.162897 3.399096 3.879562 4.299339 13 H 2.888802 2.102090 3.223183 3.363563 3.735713 14 H 2.158724 3.383064 2.151475 1.087529 2.478689 15 C 4.292903 3.915763 2.940605 3.888753 5.142904 16 O 4.599128 3.803911 3.725295 4.577720 5.441506 17 C 3.886734 2.949357 3.807554 4.262714 4.575675 18 C 2.749264 2.261097 2.965124 3.087658 3.349926 19 C 3.090934 3.028044 2.282984 2.762664 3.811946 20 H 2.774556 2.462067 3.687683 3.414570 3.018585 21 H 3.345128 3.683404 2.560231 2.779338 3.880219 22 O 5.218754 4.958589 3.434218 4.562387 6.098894 23 O 4.564540 3.425523 4.846979 5.190974 5.139736 6 7 8 9 10 6 H 0.000000 7 H 4.893896 0.000000 8 C 2.222717 3.534688 0.000000 9 H 2.519699 4.143604 1.092926 0.000000 10 H 2.545198 4.280928 1.097925 1.741365 0.000000 11 C 3.551227 2.226661 1.557746 2.203644 2.191033 12 H 4.290232 2.490462 2.215197 2.372091 2.863308 13 H 4.161050 2.609636 2.182117 2.952869 2.302212 14 H 2.486218 4.274114 3.495193 4.290532 3.870875 15 C 3.071403 4.605071 3.063273 2.477579 4.013692 16 O 4.126693 4.236961 3.326764 2.657528 4.304638 17 C 4.496342 3.117605 3.474335 3.202383 4.532647 18 C 3.713020 2.654542 3.186670 3.278895 4.271203 19 C 2.681467 3.751297 2.922870 2.879679 3.944803 20 H 4.477884 2.525741 4.050913 4.292263 5.093290 21 H 2.696708 4.422271 3.626353 3.694763 4.535677 22 O 3.181860 5.727065 3.602273 2.846528 4.348175 23 O 5.613469 3.222231 4.312784 4.065273 5.299867 11 12 13 14 15 11 C 0.000000 12 H 1.093826 0.000000 13 H 1.097833 1.744968 0.000000 14 H 3.985475 4.966175 4.378656 0.000000 15 C 3.715924 3.702976 4.774936 4.544988 0.000000 16 O 3.482043 3.067393 4.536065 5.414811 1.408585 17 C 3.068221 2.656405 4.107006 5.139770 2.281321 18 C 2.919065 3.040644 3.946279 3.843648 2.304537 19 C 3.352437 3.657121 4.384645 3.344725 1.478181 20 H 3.545688 3.712750 4.446700 4.023394 3.299511 21 H 4.189429 4.641225 5.142412 2.998345 2.237374 22 O 4.574856 4.582700 5.561633 5.088791 1.197142 23 O 3.554396 2.876092 4.441327 6.106700 3.419480 16 17 18 19 20 16 O 0.000000 17 C 1.388190 0.000000 18 C 2.306336 1.468335 0.000000 19 C 2.331580 2.323729 1.396104 0.000000 20 H 3.261567 2.182596 1.080727 2.216416 0.000000 21 H 3.315309 3.319523 2.202455 1.080132 2.660980 22 O 2.273460 3.411033 3.479622 2.436728 4.449131 23 O 2.265819 1.200863 2.425445 3.496842 2.765871 21 22 23 21 H 0.000000 22 O 2.854989 0.000000 23 O 4.455890 4.483117 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 2.360558 0.525470 -0.774507 2 6 0 1.514437 1.309746 -0.000369 3 6 0 1.327606 -1.419534 0.187034 4 6 0 2.281462 -0.868183 -0.662950 5 1 0 2.925502 0.967437 -1.591856 6 1 0 1.139315 -2.490968 0.183070 7 1 0 1.453173 2.378712 -0.188324 8 6 0 0.966695 -0.697071 1.484074 9 1 0 -0.058310 -0.944533 1.771503 10 1 0 1.599122 -1.118365 2.276530 11 6 0 1.173672 0.844636 1.401175 12 1 0 0.317822 1.397383 1.799230 13 1 0 2.026670 1.130375 2.030450 14 1 0 2.793539 -1.499138 -1.385718 15 6 0 -1.571173 -1.094038 -0.184844 16 8 0 -2.070202 0.095417 0.381088 17 6 0 -1.425861 1.182635 -0.193241 18 6 0 -0.369380 0.661852 -1.069961 19 6 0 -0.447075 -0.732084 -1.073894 20 1 0 -0.060582 1.290972 -1.892653 21 1 0 -0.157897 -1.368223 -1.897536 22 8 0 -2.024642 -2.161561 0.111653 23 8 0 -1.760655 2.313117 0.034785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2021156 0.8494629 0.6542591 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.6416055063 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.94D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998421 0.035489 0.000016 0.043553 Ang= 6.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.677674818 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0091 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 0.002182889 -0.000728892 0.003834149 2 6 -0.002265291 -0.001716718 -0.004001206 3 6 -0.007974020 0.002211292 -0.000548606 4 6 0.001060256 -0.002415463 0.002172618 5 1 0.000418656 0.000255064 -0.000761366 6 1 0.001115463 0.000628656 0.000128112 7 1 -0.000622569 0.000076662 0.000436615 8 6 0.004264788 -0.000924608 -0.003138015 9 1 -0.001355477 -0.000649552 0.000747049 10 1 0.000686098 0.001071853 0.000434622 11 6 0.001026616 -0.000382283 0.001728136 12 1 0.000557622 -0.000893036 -0.001175915 13 1 -0.000559825 -0.000282442 0.000388817 14 1 0.000466044 0.000421629 -0.000460871 15 6 -0.001689184 0.005793929 0.003905318 16 8 -0.003898931 -0.007548641 -0.002226868 17 6 0.000791817 -0.002451032 -0.003370609 18 6 0.008991855 0.012199451 0.004235590 19 6 -0.000535665 0.001740270 0.002700787 20 1 0.001864819 -0.001656979 -0.000869318 21 1 -0.001188002 -0.002189870 -0.001483419 22 8 -0.000093709 -0.005987976 -0.003467932 23 8 -0.003244253 0.003428686 0.000792311 ------------------------------------------------------------------- Cartesian Forces: Max 0.012199451 RMS 0.003093178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006753278 RMS 0.001414593 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04245 0.00137 0.00398 0.00502 0.00760 Eigenvalues --- 0.01101 0.01297 0.01463 0.01759 0.02159 Eigenvalues --- 0.02247 0.02552 0.02692 0.02990 0.03249 Eigenvalues --- 0.03371 0.03508 0.03686 0.03828 0.04041 Eigenvalues --- 0.04181 0.04295 0.04545 0.04729 0.05750 Eigenvalues --- 0.06070 0.06236 0.06598 0.07531 0.08393 Eigenvalues --- 0.08641 0.09210 0.10270 0.10499 0.11079 Eigenvalues --- 0.11245 0.13668 0.16616 0.17880 0.19100 Eigenvalues --- 0.20124 0.21010 0.22241 0.24229 0.24588 Eigenvalues --- 0.25640 0.27635 0.33373 0.35103 0.38370 Eigenvalues --- 0.39021 0.39155 0.39216 0.39293 0.39408 Eigenvalues --- 0.39462 0.39588 0.39739 0.39871 0.51235 Eigenvalues --- 0.54000 0.60685 0.63647 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D74 D5 1 -0.63759 -0.54036 0.14535 -0.12314 0.11956 D32 D37 D2 D31 D77 1 -0.11952 0.11744 0.11453 -0.10721 -0.10028 RFO step: Lambda0=3.113311165D-06 Lambda=-2.62266114D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02534562 RMS(Int)= 0.00050855 Iteration 2 RMS(Cart)= 0.00069811 RMS(Int)= 0.00021357 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00021357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62550 0.00320 0.00000 0.00741 0.00748 2.63297 R2 2.64627 0.00061 0.00000 0.00203 0.00202 2.64829 R3 2.05499 0.00026 0.00000 0.00039 0.00039 2.05538 R4 2.05430 0.00012 0.00000 0.00050 0.00050 2.05480 R5 2.86390 -0.00029 0.00000 -0.00080 -0.00085 2.86305 R6 4.27285 -0.00027 0.00000 0.02315 0.02339 4.29624 R7 2.62958 0.00161 0.00000 0.00281 0.00274 2.63231 R8 2.05576 -0.00040 0.00000 -0.00037 -0.00037 2.05538 R9 2.88734 -0.00463 0.00000 -0.02548 -0.02557 2.86177 R10 4.31421 -0.00009 0.00000 0.00174 0.00162 4.31584 R11 2.05513 0.00017 0.00000 0.00018 0.00018 2.05531 R12 2.06533 0.00025 0.00000 0.00034 0.00034 2.06567 R13 2.07478 -0.00050 0.00000 -0.00031 -0.00031 2.07446 R14 2.94371 -0.00148 0.00000 -0.00168 -0.00187 2.94184 R15 2.06703 -0.00001 0.00000 -0.00029 -0.00029 2.06674 R16 2.07460 0.00052 0.00000 0.00055 0.00055 2.07515 R17 2.66184 -0.00145 0.00000 -0.02108 -0.02132 2.64052 R18 2.79336 0.00257 0.00000 0.00275 0.00261 2.79596 R19 2.26227 0.00675 0.00000 0.01140 0.01140 2.27367 R20 2.62330 0.00635 0.00000 0.02907 0.02905 2.65235 R21 2.77475 0.00670 0.00000 0.02755 0.02779 2.80254 R22 2.26930 0.00442 0.00000 0.00094 0.00094 2.27024 R23 2.63825 0.00223 0.00000 0.00836 0.00870 2.64696 R24 2.04228 -0.00015 0.00000 -0.00155 -0.00155 2.04073 R25 2.04115 -0.00030 0.00000 -0.00026 -0.00026 2.04089 A1 2.07488 -0.00130 0.00000 -0.00697 -0.00706 2.06782 A2 2.10106 0.00036 0.00000 -0.00135 -0.00141 2.09964 A3 2.08714 0.00085 0.00000 0.00427 0.00421 2.09135 A4 2.08640 0.00045 0.00000 -0.00068 -0.00066 2.08574 A5 2.07029 -0.00079 0.00000 0.00239 0.00235 2.07264 A6 1.65295 0.00131 0.00000 0.00744 0.00744 1.66039 A7 2.03645 0.00009 0.00000 -0.00429 -0.00428 2.03217 A8 1.72442 -0.00055 0.00000 -0.00853 -0.00857 1.71586 A9 1.73371 -0.00022 0.00000 0.00697 0.00700 1.74071 A10 2.10210 -0.00123 0.00000 -0.01588 -0.01587 2.08624 A11 2.08645 0.00113 0.00000 0.00502 0.00502 2.09147 A12 1.64705 0.00057 0.00000 -0.00218 -0.00232 1.64473 A13 2.01298 0.00004 0.00000 0.00999 0.00998 2.02295 A14 1.73150 -0.00006 0.00000 -0.00672 -0.00672 1.72478 A15 1.71414 -0.00036 0.00000 0.01097 0.01091 1.72505 A16 2.07340 -0.00035 0.00000 -0.00334 -0.00351 2.06989 A17 2.09193 -0.00028 0.00000 -0.00201 -0.00195 2.08998 A18 2.09307 0.00058 0.00000 0.00321 0.00328 2.09634 A19 1.91529 0.00074 0.00000 0.01389 0.01402 1.92931 A20 1.87047 -0.00025 0.00000 -0.00337 -0.00336 1.86711 A21 1.97296 0.00014 0.00000 -0.00243 -0.00276 1.97020 A22 1.83747 -0.00004 0.00000 -0.00311 -0.00314 1.83433 A23 1.94196 -0.00018 0.00000 0.00253 0.00252 1.94448 A24 1.91946 -0.00042 0.00000 -0.00788 -0.00776 1.91170 A25 1.96366 0.00079 0.00000 0.00320 0.00293 1.96658 A26 1.93627 -0.00006 0.00000 0.00120 0.00125 1.93752 A27 1.84991 0.00012 0.00000 0.00275 0.00287 1.85278 A28 1.95714 -0.00096 0.00000 -0.00859 -0.00848 1.94865 A29 1.90745 -0.00031 0.00000 -0.00071 -0.00066 1.90679 A30 1.84193 0.00045 0.00000 0.00275 0.00269 1.84462 A31 1.87999 0.00219 0.00000 0.00804 0.00784 1.88783 A32 2.11683 -0.00115 0.00000 0.00251 0.00259 2.11941 A33 2.28547 -0.00102 0.00000 -0.01010 -0.01003 2.27544 A34 1.90783 -0.00182 0.00000 -0.00880 -0.00892 1.89891 A35 1.87886 0.00107 0.00000 0.00883 0.00909 1.88795 A36 2.12860 -0.00066 0.00000 -0.00896 -0.00927 2.11933 A37 2.27557 -0.00038 0.00000 0.00061 0.00029 2.27586 A38 1.78788 0.00083 0.00000 -0.01786 -0.01916 1.76872 A39 1.91112 -0.00153 0.00000 -0.03357 -0.03403 1.87709 A40 1.52602 0.00155 0.00000 0.04292 0.04301 1.56903 A41 1.89206 -0.00302 0.00000 -0.02525 -0.02584 1.86622 A42 2.04165 0.00246 0.00000 0.03540 0.03558 2.07722 A43 2.20804 0.00038 0.00000 -0.00377 -0.00345 2.20458 A44 1.75709 -0.00158 0.00000 -0.03559 -0.03610 1.72100 A45 1.82951 0.00080 0.00000 0.02648 0.02672 1.85623 A46 1.60651 0.00027 0.00000 -0.00368 -0.00451 1.60200 A47 1.85992 0.00154 0.00000 0.01574 0.01628 1.87620 A48 2.11532 -0.00164 0.00000 -0.02861 -0.02907 2.08625 A49 2.18374 0.00022 0.00000 0.01750 0.01733 2.20107 D1 -2.97366 -0.00060 0.00000 -0.00185 -0.00189 -2.97555 D2 0.62539 -0.00003 0.00000 0.00541 0.00540 0.63079 D3 -1.17782 -0.00037 0.00000 -0.00750 -0.00759 -1.18541 D4 -0.04704 -0.00094 0.00000 -0.02267 -0.02267 -0.06971 D5 -2.73118 -0.00036 0.00000 -0.01541 -0.01538 -2.74656 D6 1.74880 -0.00070 0.00000 -0.02832 -0.02837 1.72043 D7 0.03650 -0.00048 0.00000 -0.01705 -0.01711 0.01939 D8 2.94060 -0.00065 0.00000 -0.02665 -0.02668 2.91392 D9 -2.89186 -0.00009 0.00000 0.00429 0.00426 -2.88760 D10 0.01224 -0.00027 0.00000 -0.00531 -0.00531 0.00693 D11 -0.67822 -0.00071 0.00000 0.02276 0.02273 -0.65549 D12 -2.88665 0.00000 0.00000 0.03077 0.03078 -2.85587 D13 1.40551 -0.00057 0.00000 0.02545 0.02542 1.43093 D14 2.90790 -0.00025 0.00000 0.02894 0.02893 2.93683 D15 0.69948 0.00045 0.00000 0.03695 0.03698 0.73646 D16 -1.29155 -0.00011 0.00000 0.03163 0.03162 -1.25994 D17 1.07807 0.00048 0.00000 0.03620 0.03624 1.11430 D18 -1.13036 0.00119 0.00000 0.04421 0.04428 -1.08607 D19 -3.12139 0.00062 0.00000 0.03889 0.03892 -3.08247 D20 2.93941 -0.00273 0.00000 -0.02240 -0.02203 2.91738 D21 0.93393 0.00092 0.00000 0.02878 0.02841 0.96234 D22 -1.30046 0.00020 0.00000 0.02246 0.02255 -1.27791 D23 -1.23386 -0.00207 0.00000 -0.02299 -0.02266 -1.25652 D24 3.04384 0.00158 0.00000 0.02818 0.02778 3.07162 D25 0.80945 0.00086 0.00000 0.02186 0.02192 0.83137 D26 0.84434 -0.00218 0.00000 -0.02795 -0.02765 0.81668 D27 -1.16115 0.00146 0.00000 0.02323 0.02279 -1.13836 D28 2.88765 0.00074 0.00000 0.01690 0.01693 2.90458 D29 2.97945 -0.00013 0.00000 -0.00901 -0.00898 2.97047 D30 0.07551 0.00016 0.00000 0.00132 0.00136 0.07687 D31 -0.60480 -0.00030 0.00000 -0.00875 -0.00871 -0.61352 D32 2.77444 0.00000 0.00000 0.00159 0.00163 2.77606 D33 1.17551 -0.00015 0.00000 0.00374 0.00365 1.17917 D34 -1.72843 0.00014 0.00000 0.01408 0.01399 -1.71444 D35 2.66262 0.00081 0.00000 0.05114 0.05112 2.71374 D36 -1.63400 0.00100 0.00000 0.05261 0.05261 -1.58139 D37 0.48365 0.00038 0.00000 0.03893 0.03897 0.52262 D38 -0.89989 0.00032 0.00000 0.04509 0.04509 -0.85480 D39 1.08667 0.00051 0.00000 0.04656 0.04658 1.13325 D40 -3.07886 -0.00011 0.00000 0.03288 0.03294 -3.04592 D41 0.92071 0.00008 0.00000 0.04589 0.04599 0.96670 D42 2.90727 0.00027 0.00000 0.04736 0.04748 2.95475 D43 -1.25826 -0.00035 0.00000 0.03368 0.03384 -1.22442 D44 -3.01165 -0.00176 0.00000 0.00107 0.00130 -3.01035 D45 -1.08328 -0.00041 0.00000 0.01341 0.01343 -1.06985 D46 1.13718 0.00011 0.00000 0.03720 0.03721 1.17438 D47 1.14549 -0.00061 0.00000 0.01925 0.01941 1.16490 D48 3.07386 0.00073 0.00000 0.03158 0.03154 3.10540 D49 -0.98887 0.00126 0.00000 0.05538 0.05531 -0.93356 D50 -0.90487 -0.00054 0.00000 0.00767 0.00788 -0.89699 D51 1.02350 0.00080 0.00000 0.02000 0.02001 1.04351 D52 -3.03922 0.00133 0.00000 0.04380 0.04378 -2.99544 D53 0.13034 0.00054 0.00000 -0.04154 -0.04148 0.08886 D54 2.32752 0.00032 0.00000 -0.04428 -0.04429 2.28323 D55 -1.91957 0.00011 0.00000 -0.04645 -0.04641 -1.96598 D56 -2.03407 -0.00041 0.00000 -0.06006 -0.05997 -2.09405 D57 0.16310 -0.00062 0.00000 -0.06280 -0.06278 0.10032 D58 2.19920 -0.00083 0.00000 -0.06497 -0.06490 2.13430 D59 2.22009 0.00001 0.00000 -0.05292 -0.05288 2.16721 D60 -1.86592 -0.00020 0.00000 -0.05566 -0.05568 -1.92161 D61 0.17017 -0.00041 0.00000 -0.05783 -0.05781 0.11237 D62 0.10316 0.00023 0.00000 0.01260 0.01253 0.11569 D63 -3.07938 0.00060 0.00000 0.02268 0.02275 -3.05663 D64 1.84270 0.00036 0.00000 0.00978 0.00958 1.85228 D65 -0.06194 -0.00037 0.00000 -0.01022 -0.01020 -0.07214 D66 -2.71242 -0.00079 0.00000 -0.02575 -0.02537 -2.73779 D67 -1.25256 -0.00007 0.00000 -0.00210 -0.00234 -1.25490 D68 3.12599 -0.00080 0.00000 -0.02210 -0.02213 3.10386 D69 0.47550 -0.00122 0.00000 -0.03763 -0.03730 0.43821 D70 -0.10274 -0.00016 0.00000 -0.01146 -0.01160 -0.11434 D71 3.02192 0.00116 0.00000 0.01484 0.01457 3.03649 D72 -1.95653 0.00255 0.00000 0.06148 0.06110 -1.89543 D73 0.06280 0.00000 0.00000 0.00487 0.00506 0.06786 D74 2.69499 -0.00029 0.00000 0.01254 0.01258 2.70756 D75 1.20392 0.00108 0.00000 0.03230 0.03189 1.23581 D76 -3.05993 -0.00147 0.00000 -0.02431 -0.02415 -3.08409 D77 -0.42775 -0.00176 0.00000 -0.01664 -0.01663 -0.44439 D78 0.08448 -0.00033 0.00000 -0.02427 -0.02392 0.06056 D79 1.93763 -0.00121 0.00000 -0.04765 -0.04736 1.89027 D80 -1.71971 -0.00141 0.00000 -0.04798 -0.04768 -1.76738 D81 -1.85313 0.00098 0.00000 0.02595 0.02579 -1.82734 D82 0.00002 0.00010 0.00000 0.00258 0.00235 0.00237 D83 2.62587 -0.00010 0.00000 0.00225 0.00204 2.62791 D84 1.85975 0.00069 0.00000 0.00374 0.00381 1.86356 D85 -2.57029 -0.00019 0.00000 -0.01963 -0.01963 -2.58992 D86 0.05556 -0.00039 0.00000 -0.01996 -0.01994 0.03562 Item Value Threshold Converged? Maximum Force 0.006753 0.000450 NO RMS Force 0.001415 0.000300 NO Maximum Displacement 0.107668 0.001800 NO RMS Displacement 0.025527 0.001200 NO Predicted change in Energy=-1.442903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442998 0.308623 2.635849 2 6 0 0.267976 0.829595 2.098056 3 6 0 0.742106 -1.849745 1.846433 4 6 0 1.679633 -1.067538 2.516907 5 1 0 2.250596 0.972425 2.936110 6 1 0 0.980747 -2.882889 1.604208 7 1 0 0.137135 1.907528 2.040768 8 6 0 -0.731698 -1.519496 1.956843 9 1 0 -1.276448 -1.901830 1.089695 10 1 0 -1.123562 -2.084482 2.812593 11 6 0 -0.997370 -0.000513 2.170372 12 1 0 -1.754707 0.377879 1.477999 13 1 0 -1.409195 0.157146 3.176064 14 1 0 2.668693 -1.465599 2.731919 15 6 0 0.069206 -1.543829 -0.958909 16 8 0 -0.914922 -0.581018 -1.197534 17 6 0 -0.443484 0.666047 -0.758708 18 6 0 0.851080 0.453802 -0.066995 19 6 0 1.161408 -0.906475 -0.190813 20 1 0 1.557643 1.268902 -0.016180 21 1 0 2.153200 -1.332817 -0.221857 22 8 0 -0.063268 -2.681323 -1.327945 23 8 0 -1.066403 1.674822 -0.952650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393309 0.000000 3 C 2.402703 2.732577 0.000000 4 C 1.401414 2.401526 1.392961 0.000000 5 H 1.087659 2.157201 3.380470 2.159439 0.000000 6 H 3.385810 3.812410 1.087662 2.148711 4.271993 7 H 2.148464 1.087355 3.810624 3.384823 2.478462 8 C 2.921023 2.556857 1.514383 2.516437 4.007831 9 H 3.830416 3.295864 2.156369 3.386945 4.910258 10 H 3.513605 3.307383 2.114069 2.996583 4.554654 11 C 2.503523 1.515060 2.559370 2.902580 3.475952 12 H 3.401578 2.163276 3.366322 3.868236 4.303722 13 H 2.906852 2.104089 3.228565 3.387506 3.757170 14 H 2.158569 3.381293 2.154853 1.087623 2.482027 15 C 4.270968 3.875266 2.901090 3.860262 5.124565 16 O 4.587601 3.774916 3.690684 4.556917 5.433296 17 C 3.899947 2.948563 3.810721 4.271136 4.582970 18 C 2.770706 2.273472 2.996566 3.110872 3.353543 19 C 3.089623 3.008501 2.283843 2.761566 3.807130 20 H 2.822859 2.515199 3.722953 3.448240 3.046982 21 H 3.371230 3.689457 2.556603 2.792036 3.911059 22 O 5.188476 4.916681 3.378880 4.519391 6.073385 23 O 4.587038 3.435373 4.850582 5.205678 5.159292 6 7 8 9 10 6 H 0.000000 7 H 4.883683 0.000000 8 C 2.217129 3.536440 0.000000 9 H 2.514385 4.173004 1.093105 0.000000 10 H 2.554558 4.256902 1.097758 1.739286 0.000000 11 C 3.541409 2.223627 1.556755 2.204712 2.184330 12 H 4.258080 2.497118 2.208137 2.361479 2.871011 13 H 4.174251 2.596896 2.180970 2.934270 2.288797 14 H 2.475804 4.273694 3.488024 4.295502 3.843270 15 C 3.032088 4.573241 3.023847 2.477040 3.992396 16 O 4.091691 4.217379 3.296121 2.665832 4.287780 17 C 4.495193 3.116963 3.497698 3.271760 4.558740 18 C 3.734065 2.658138 3.239601 3.378359 4.316726 19 C 2.675996 3.734662 2.927810 2.928066 3.953383 20 H 4.493977 2.580062 4.112064 4.394152 5.141595 21 H 2.666811 4.436646 3.619975 3.715700 4.528803 22 O 3.118994 5.696134 3.547743 2.815031 4.315612 23 O 5.612582 3.234688 4.333688 4.124043 5.320967 11 12 13 14 15 11 C 0.000000 12 H 1.093673 0.000000 13 H 1.098123 1.746862 0.000000 14 H 3.987710 4.953503 4.411320 0.000000 15 C 3.648534 3.599741 4.709245 4.515049 0.000000 16 O 3.418563 2.963646 4.462909 5.391233 1.397303 17 C 3.054603 2.608679 4.083382 5.139460 2.277385 18 C 2.937512 3.030329 3.964124 3.849901 2.323224 19 C 3.325098 3.596974 4.367510 3.335699 1.479560 20 H 3.594511 3.741411 4.497616 4.032861 3.318981 21 H 4.174192 4.592137 5.143590 3.001359 2.220541 22 O 4.505276 4.482522 5.491314 5.042232 1.203175 23 O 3.544683 2.839697 4.412157 6.114674 3.413116 16 17 18 19 20 16 O 0.000000 17 C 1.403564 0.000000 18 C 2.338319 1.483041 0.000000 19 C 2.330355 2.317544 1.400710 0.000000 20 H 3.306264 2.217948 1.079908 2.218053 0.000000 21 H 3.306134 3.320608 2.216192 1.079992 2.676926 22 O 2.270155 3.416648 3.500720 2.437824 4.466806 23 O 2.274144 1.201361 2.439675 3.493799 2.815557 21 22 23 21 H 0.000000 22 O 2.820395 0.000000 23 O 4.466071 4.485881 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 2.357568 0.590382 -0.744763 2 6 0 1.472762 1.337782 0.029719 3 6 0 1.347643 -1.388291 0.170598 4 6 0 2.300774 -0.807480 -0.662793 5 1 0 2.916507 1.062823 -1.549368 6 1 0 1.180533 -2.462162 0.127176 7 1 0 1.392992 2.409971 -0.132727 8 6 0 0.974173 -0.712711 1.473466 9 1 0 -0.029615 -1.011537 1.786501 10 1 0 1.645072 -1.111774 2.245293 11 6 0 1.113083 0.836675 1.413529 12 1 0 0.216876 1.337038 1.791114 13 1 0 1.930630 1.152748 2.075034 14 1 0 2.821686 -1.412951 -1.401020 15 6 0 -1.518016 -1.116672 -0.190703 16 8 0 -2.050591 0.033600 0.397255 17 6 0 -1.461615 1.160003 -0.197990 18 6 0 -0.387296 0.693759 -1.107862 19 6 0 -0.424290 -0.706433 -1.098757 20 1 0 -0.094687 1.320394 -1.937264 21 1 0 -0.135365 -1.356100 -1.911677 22 8 0 -1.928219 -2.212350 0.090107 23 8 0 -1.832858 2.272434 0.062673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1977450 0.8556050 0.6590951 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9698538159 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.81D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.007611 0.001976 -0.013211 Ang= -1.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679067418 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0092 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 -0.000570489 0.000172116 0.000876137 2 6 0.000603517 -0.000417266 -0.001624963 3 6 0.000276133 0.000116637 -0.000896373 4 6 -0.000007828 -0.000009206 0.001149478 5 1 0.000178007 -0.000053520 -0.000345774 6 1 0.000092684 0.000184162 -0.000299172 7 1 -0.000417642 -0.000019909 0.000382920 8 6 -0.000503542 -0.000149082 -0.000823039 9 1 -0.000407611 -0.000574908 0.000319316 10 1 0.000455929 0.000389049 0.000479842 11 6 0.000312569 0.000296378 0.000565456 12 1 0.000346274 0.000052048 -0.000398929 13 1 -0.000328689 0.000008710 -0.000102020 14 1 0.000049350 -0.000026221 -0.000191996 15 6 0.000429964 -0.001910325 0.000087257 16 8 0.000289238 0.002028749 0.000965452 17 6 0.001131707 -0.000748972 -0.000094866 18 6 -0.001604523 -0.000685819 -0.000159903 19 6 -0.000402409 0.000299961 0.001059888 20 1 0.000193056 -0.000011926 -0.000723267 21 1 -0.000127961 -0.000403384 -0.000422381 22 8 0.000536549 0.001129740 -0.000079302 23 8 -0.000524283 0.000332987 0.000276241 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028749 RMS 0.000641907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001374815 RMS 0.000287860 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03999 -0.00229 0.00414 0.00528 0.00819 Eigenvalues --- 0.01100 0.01316 0.01414 0.01851 0.02132 Eigenvalues --- 0.02246 0.02557 0.02622 0.03002 0.03254 Eigenvalues --- 0.03368 0.03501 0.03667 0.03697 0.04036 Eigenvalues --- 0.04173 0.04260 0.04547 0.04708 0.05757 Eigenvalues --- 0.05943 0.06163 0.06547 0.07512 0.08391 Eigenvalues --- 0.08606 0.09332 0.10247 0.10546 0.11000 Eigenvalues --- 0.11282 0.13662 0.16590 0.17797 0.19141 Eigenvalues --- 0.20098 0.20976 0.22252 0.24249 0.24613 Eigenvalues --- 0.25659 0.27642 0.33290 0.35046 0.38369 Eigenvalues --- 0.39019 0.39155 0.39216 0.39293 0.39406 Eigenvalues --- 0.39461 0.39586 0.39739 0.39870 0.51139 Eigenvalues --- 0.53952 0.60691 0.63650 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D37 D5 1 -0.65364 -0.53379 0.12729 0.12717 0.12657 D32 D2 D74 D31 D35 1 -0.12327 0.11308 -0.11289 -0.10543 0.09802 RFO step: Lambda0=1.837256107D-05 Lambda=-2.90532642D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07516472 RMS(Int)= 0.00322275 Iteration 2 RMS(Cart)= 0.00386300 RMS(Int)= 0.00057983 Iteration 3 RMS(Cart)= 0.00000747 RMS(Int)= 0.00057979 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63297 -0.00002 0.00000 -0.00775 -0.00755 2.62542 R2 2.64829 0.00000 0.00000 0.01085 0.01085 2.65914 R3 2.05538 0.00000 0.00000 0.00029 0.00029 2.05567 R4 2.05480 0.00001 0.00000 0.00047 0.00047 2.05528 R5 2.86305 -0.00028 0.00000 -0.00503 -0.00513 2.85792 R6 4.29624 -0.00054 0.00000 0.04160 0.04145 4.33769 R7 2.63231 0.00032 0.00000 -0.00732 -0.00752 2.62479 R8 2.05538 -0.00009 0.00000 -0.00085 -0.00085 2.05454 R9 2.86177 0.00028 0.00000 0.01085 0.01129 2.87305 R10 4.31584 -0.00036 0.00000 0.08191 0.08181 4.39765 R11 2.05531 0.00002 0.00000 0.00024 0.00024 2.05555 R12 2.06567 0.00015 0.00000 0.00048 0.00048 2.06615 R13 2.07446 0.00001 0.00000 0.00080 0.00080 2.07526 R14 2.94184 0.00012 0.00000 0.00611 0.00654 2.94838 R15 2.06674 0.00003 0.00000 -0.00118 -0.00118 2.06556 R16 2.07515 0.00003 0.00000 -0.00029 -0.00029 2.07486 R17 2.64052 0.00088 0.00000 0.04009 0.03947 2.67999 R18 2.79596 -0.00075 0.00000 -0.01149 -0.01152 2.78445 R19 2.27367 -0.00110 0.00000 -0.01435 -0.01435 2.25933 R20 2.65235 -0.00132 0.00000 -0.05317 -0.05353 2.59883 R21 2.80254 -0.00137 0.00000 -0.02901 -0.02863 2.77392 R22 2.27024 0.00051 0.00000 0.01132 0.01132 2.28156 R23 2.64696 -0.00022 0.00000 -0.01358 -0.01341 2.63354 R24 2.04073 0.00008 0.00000 0.00162 0.00162 2.04235 R25 2.04089 0.00006 0.00000 0.00042 0.00042 2.04131 A1 2.06782 0.00008 0.00000 0.00561 0.00507 2.07289 A2 2.09964 0.00000 0.00000 -0.00386 -0.00378 2.09587 A3 2.09135 -0.00013 0.00000 -0.00772 -0.00763 2.08372 A4 2.08574 0.00002 0.00000 0.00336 0.00328 2.08902 A5 2.07264 -0.00002 0.00000 0.01313 0.01225 2.08489 A6 1.66039 0.00036 0.00000 0.00741 0.00812 1.66851 A7 2.03217 -0.00011 0.00000 -0.01281 -0.01184 2.02032 A8 1.71586 0.00006 0.00000 0.00486 0.00477 1.72062 A9 1.74071 -0.00016 0.00000 -0.02026 -0.02109 1.71962 A10 2.08624 0.00002 0.00000 0.00791 0.00804 2.09428 A11 2.09147 -0.00005 0.00000 -0.01376 -0.01460 2.07686 A12 1.64473 0.00027 0.00000 0.00421 0.00452 1.64925 A13 2.02295 -0.00001 0.00000 0.00232 0.00304 2.02599 A14 1.72478 0.00003 0.00000 -0.00299 -0.00295 1.72183 A15 1.72505 -0.00024 0.00000 0.00685 0.00640 1.73145 A16 2.06989 -0.00016 0.00000 -0.00008 -0.00093 2.06896 A17 2.08998 0.00011 0.00000 -0.00142 -0.00102 2.08896 A18 2.09634 0.00000 0.00000 0.00008 0.00048 2.09682 A19 1.92931 0.00008 0.00000 0.00797 0.00871 1.93802 A20 1.86711 -0.00003 0.00000 -0.01935 -0.01874 1.84837 A21 1.97020 -0.00017 0.00000 -0.00018 -0.00291 1.96729 A22 1.83433 -0.00001 0.00000 0.00792 0.00767 1.84200 A23 1.94448 0.00017 0.00000 0.01562 0.01656 1.96103 A24 1.91170 -0.00004 0.00000 -0.01331 -0.01300 1.89871 A25 1.96658 0.00011 0.00000 0.00915 0.00598 1.97256 A26 1.93752 -0.00013 0.00000 -0.01036 -0.00927 1.92825 A27 1.85278 0.00003 0.00000 0.00663 0.00752 1.86030 A28 1.94865 -0.00003 0.00000 0.00113 0.00226 1.95092 A29 1.90679 -0.00003 0.00000 -0.00405 -0.00337 1.90341 A30 1.84462 0.00006 0.00000 -0.00296 -0.00342 1.84120 A31 1.88783 -0.00070 0.00000 -0.01511 -0.01529 1.87254 A32 2.11941 0.00056 0.00000 0.00145 0.00127 2.12068 A33 2.27544 0.00015 0.00000 0.01471 0.01452 2.28996 A34 1.89891 0.00047 0.00000 0.00615 0.00578 1.90469 A35 1.88795 -0.00024 0.00000 -0.00054 -0.00015 1.88780 A36 2.11933 0.00004 0.00000 0.00526 0.00472 2.12405 A37 2.27586 0.00019 0.00000 -0.00507 -0.00558 2.27028 A38 1.76872 -0.00051 0.00000 -0.08083 -0.08023 1.68849 A39 1.87709 -0.00002 0.00000 -0.00868 -0.00982 1.86727 A40 1.56903 0.00034 0.00000 0.02654 0.02691 1.59594 A41 1.86622 0.00056 0.00000 0.02089 0.01975 1.88597 A42 2.07722 -0.00030 0.00000 0.00319 0.00264 2.07986 A43 2.20458 -0.00022 0.00000 0.00485 0.00506 2.20964 A44 1.72100 -0.00008 0.00000 0.02158 0.02162 1.74262 A45 1.85623 0.00013 0.00000 0.01001 0.00895 1.86517 A46 1.60200 0.00016 0.00000 -0.02352 -0.02271 1.57929 A47 1.87620 -0.00011 0.00000 -0.01193 -0.01179 1.86441 A48 2.08625 -0.00009 0.00000 -0.00878 -0.00908 2.07717 A49 2.20107 0.00008 0.00000 0.01812 0.01844 2.21951 D1 -2.97555 -0.00009 0.00000 0.00058 0.00063 -2.97492 D2 0.63079 0.00023 0.00000 -0.00475 -0.00510 0.62569 D3 -1.18541 0.00021 0.00000 0.01144 0.01187 -1.17354 D4 -0.06971 -0.00035 0.00000 -0.02887 -0.02886 -0.09857 D5 -2.74656 -0.00004 0.00000 -0.03420 -0.03459 -2.78115 D6 1.72043 -0.00006 0.00000 -0.01801 -0.01762 1.70281 D7 0.01939 -0.00004 0.00000 -0.04322 -0.04315 -0.02376 D8 2.91392 -0.00026 0.00000 -0.04959 -0.04960 2.86432 D9 -2.88760 0.00021 0.00000 -0.01443 -0.01438 -2.90198 D10 0.00693 -0.00001 0.00000 -0.02080 -0.02083 -0.01390 D11 -0.65549 -0.00018 0.00000 0.10235 0.10256 -0.55293 D12 -2.85587 -0.00012 0.00000 0.10196 0.10229 -2.75358 D13 1.43093 -0.00014 0.00000 0.10688 0.10677 1.53770 D14 2.93683 0.00009 0.00000 0.09321 0.09339 3.03022 D15 0.73646 0.00015 0.00000 0.09282 0.09312 0.82958 D16 -1.25994 0.00013 0.00000 0.09773 0.09760 -1.16234 D17 1.11430 0.00014 0.00000 0.10278 0.10284 1.21714 D18 -1.08607 0.00020 0.00000 0.10239 0.10257 -0.98350 D19 -3.08247 0.00018 0.00000 0.10731 0.10705 -2.97542 D20 2.91738 0.00030 0.00000 0.03555 0.03633 2.95371 D21 0.96234 -0.00010 0.00000 0.04961 0.04962 1.01196 D22 -1.27791 0.00001 0.00000 0.03587 0.03578 -1.24213 D23 -1.25652 0.00041 0.00000 0.04161 0.04252 -1.21400 D24 3.07162 0.00001 0.00000 0.05566 0.05582 3.12744 D25 0.83137 0.00012 0.00000 0.04192 0.04197 0.87335 D26 0.81668 0.00026 0.00000 0.02424 0.02602 0.84270 D27 -1.13836 -0.00013 0.00000 0.03829 0.03931 -1.09905 D28 2.90458 -0.00003 0.00000 0.02456 0.02547 2.93005 D29 2.97047 -0.00008 0.00000 0.00731 0.00723 2.97770 D30 0.07687 0.00012 0.00000 0.01392 0.01393 0.09080 D31 -0.61352 -0.00016 0.00000 -0.00107 -0.00083 -0.61435 D32 2.77606 0.00004 0.00000 0.00554 0.00587 2.78193 D33 1.17917 -0.00028 0.00000 0.00668 0.00630 1.18546 D34 -1.71444 -0.00008 0.00000 0.01329 0.01300 -1.70144 D35 2.71374 0.00037 0.00000 0.12451 0.12412 2.83786 D36 -1.58139 0.00038 0.00000 0.12729 0.12718 -1.45421 D37 0.52262 0.00021 0.00000 0.09767 0.09728 0.61991 D38 -0.85480 0.00030 0.00000 0.11799 0.11782 -0.73699 D39 1.13325 0.00031 0.00000 0.12077 0.12088 1.25413 D40 -3.04592 0.00014 0.00000 0.09115 0.09099 -2.95493 D41 0.96670 0.00020 0.00000 0.11893 0.11879 1.08548 D42 2.95475 0.00021 0.00000 0.12171 0.12185 3.07660 D43 -1.22442 0.00004 0.00000 0.09209 0.09195 -1.13246 D44 -3.01035 0.00021 0.00000 0.05978 0.05959 -2.95076 D45 -1.06985 0.00010 0.00000 0.05774 0.05768 -1.01218 D46 1.17438 0.00029 0.00000 0.07059 0.07085 1.24523 D47 1.16490 0.00012 0.00000 0.05125 0.05084 1.21573 D48 3.10540 0.00001 0.00000 0.04920 0.04893 -3.12886 D49 -0.93356 0.00020 0.00000 0.06205 0.06210 -0.87146 D50 -0.89699 0.00019 0.00000 0.04782 0.04677 -0.85022 D51 1.04351 0.00007 0.00000 0.04578 0.04486 1.08837 D52 -2.99544 0.00026 0.00000 0.05863 0.05804 -2.93741 D53 0.08886 -0.00003 0.00000 -0.13727 -0.13731 -0.04845 D54 2.28323 -0.00015 0.00000 -0.14303 -0.14321 2.14002 D55 -1.96598 -0.00011 0.00000 -0.14850 -0.14816 -2.11414 D56 -2.09405 -0.00014 0.00000 -0.16011 -0.16008 -2.25413 D57 0.10032 -0.00026 0.00000 -0.16587 -0.16598 -0.06566 D58 2.13430 -0.00022 0.00000 -0.17134 -0.17093 1.96337 D59 2.16721 -0.00020 0.00000 -0.17084 -0.17113 1.99608 D60 -1.92161 -0.00032 0.00000 -0.17660 -0.17702 -2.09863 D61 0.11237 -0.00028 0.00000 -0.18206 -0.18197 -0.06961 D62 0.11569 0.00022 0.00000 0.01738 0.01730 0.13299 D63 -3.05663 0.00029 0.00000 0.04982 0.04942 -3.00720 D64 1.85228 -0.00018 0.00000 -0.02311 -0.02382 1.82847 D65 -0.07214 -0.00026 0.00000 -0.03910 -0.03857 -0.11072 D66 -2.73779 -0.00006 0.00000 -0.03987 -0.03983 -2.77763 D67 -1.25490 -0.00026 0.00000 -0.05904 -0.05981 -1.31471 D68 3.10386 -0.00033 0.00000 -0.07503 -0.07457 3.02929 D69 0.43821 -0.00014 0.00000 -0.07580 -0.07583 0.36238 D70 -0.11434 -0.00007 0.00000 0.01105 0.01108 -0.10326 D71 3.03649 0.00006 0.00000 0.04618 0.04658 3.08307 D72 -1.89543 -0.00007 0.00000 0.00025 0.00115 -1.89428 D73 0.06786 -0.00011 0.00000 -0.03547 -0.03592 0.03194 D74 2.70756 -0.00010 0.00000 0.01516 0.01542 2.72298 D75 1.23581 -0.00022 0.00000 -0.03904 -0.03825 1.19757 D76 -3.08409 -0.00026 0.00000 -0.07476 -0.07532 3.12378 D77 -0.44439 -0.00024 0.00000 -0.02413 -0.02398 -0.46836 D78 0.06056 0.00000 0.00000 -0.06344 -0.06291 -0.00235 D79 1.89027 -0.00008 0.00000 -0.03991 -0.03978 1.85048 D80 -1.76738 -0.00036 0.00000 -0.04939 -0.04917 -1.81655 D81 -1.82734 0.00035 0.00000 0.02264 0.02340 -1.80393 D82 0.00237 0.00026 0.00000 0.04618 0.04654 0.04891 D83 2.62791 -0.00001 0.00000 0.03670 0.03715 2.66506 D84 1.86356 0.00033 0.00000 -0.03274 -0.03247 1.83110 D85 -2.58992 0.00025 0.00000 -0.00920 -0.00934 -2.59925 D86 0.03562 -0.00003 0.00000 -0.01868 -0.01872 0.01690 Item Value Threshold Converged? Maximum Force 0.001375 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.341368 0.001800 NO RMS Displacement 0.075155 0.001200 NO Predicted change in Energy=-1.686529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414145 0.312821 2.647618 2 6 0 0.251438 0.814734 2.076312 3 6 0 0.766459 -1.868324 1.872862 4 6 0 1.686890 -1.062707 2.530931 5 1 0 2.208593 0.990590 2.952282 6 1 0 1.018712 -2.898570 1.634123 7 1 0 0.099894 1.890231 2.019502 8 6 0 -0.715489 -1.557490 2.009577 9 1 0 -1.294235 -2.051344 1.224340 10 1 0 -1.035721 -2.025894 2.949817 11 6 0 -1.005383 -0.026384 2.086702 12 1 0 -1.688710 0.297265 1.297355 13 1 0 -1.521980 0.193599 3.030242 14 1 0 2.689774 -1.432147 2.733256 15 6 0 0.033272 -1.505770 -0.971465 16 8 0 -0.935734 -0.485256 -1.147060 17 6 0 -0.415711 0.710196 -0.709164 18 6 0 0.891368 0.443635 -0.096628 19 6 0 1.154606 -0.919640 -0.216374 20 1 0 1.621433 1.238942 -0.046152 21 1 0 2.123151 -1.395689 -0.262816 22 8 0 -0.134856 -2.607957 -1.403133 23 8 0 -1.030555 1.744371 -0.809897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389314 0.000000 3 C 2.403568 2.739606 0.000000 4 C 1.407155 2.406654 1.388980 0.000000 5 H 1.087813 2.151442 3.379096 2.160033 0.000000 6 H 3.390660 3.817442 1.087214 2.149679 4.275386 7 H 2.147093 1.087606 3.820020 3.391159 2.475085 8 C 2.905255 2.562587 1.520355 2.507598 3.991449 9 H 3.866565 3.365913 2.168072 3.401718 4.950652 10 H 3.400405 3.238666 2.105354 2.918185 4.429984 11 C 2.506751 1.512345 2.564740 2.918842 3.480389 12 H 3.383957 2.153770 3.323979 3.842643 4.290507 13 H 2.963350 2.107321 3.290594 3.482020 3.815553 14 H 2.163210 3.380167 2.151667 1.087749 2.479750 15 C 4.279235 3.836833 2.959595 3.898402 5.134163 16 O 4.534142 3.672803 3.732327 4.554034 5.373037 17 C 3.843731 2.866164 3.835772 4.249980 4.513510 18 C 2.796658 2.295407 3.039679 3.131451 3.366020 19 C 3.128701 3.013333 2.327137 2.802049 3.847109 20 H 2.856058 2.561580 3.750826 3.455898 3.065459 21 H 3.448525 3.723010 2.573931 2.847144 4.004808 22 O 5.228665 4.895976 3.477293 4.602544 6.116447 23 O 4.469933 3.292101 4.845412 5.140556 5.021379 6 7 8 9 10 6 H 0.000000 7 H 4.891356 0.000000 8 C 2.224166 3.542842 0.000000 9 H 2.497085 4.255807 1.093360 0.000000 10 H 2.591006 4.182241 1.098181 1.744921 0.000000 11 C 3.542773 2.213497 1.560215 2.219812 2.178055 12 H 4.202012 2.501628 2.212360 2.382626 2.924738 13 H 4.238605 2.555510 2.181398 2.890142 2.273558 14 H 2.480109 4.272601 3.483567 4.304946 3.778723 15 C 3.114494 4.525831 3.074074 2.623258 4.097527 16 O 4.168803 4.091770 3.341041 2.864383 4.378123 17 C 4.535609 3.017275 3.553001 3.483726 4.610720 18 C 3.765906 2.682736 3.320029 3.570257 4.369562 19 C 2.712742 3.742584 2.976402 3.058306 4.005758 20 H 4.506173 2.646920 4.184168 4.576161 5.166764 21 H 2.660229 4.483282 3.639757 3.784184 4.549357 22 O 3.261916 5.657140 3.617624 2.925336 4.483138 23 O 5.632906 3.050358 4.353273 4.314522 5.324506 11 12 13 14 15 11 C 0.000000 12 H 1.093048 0.000000 13 H 1.097967 1.743973 0.000000 14 H 4.006044 4.921768 4.524392 0.000000 15 C 3.552432 3.371009 4.617394 4.559318 0.000000 16 O 3.266900 2.674786 4.272515 5.394235 1.418187 17 C 2.950785 2.411878 3.933683 5.107243 2.276157 18 C 2.930104 2.936224 3.957787 3.842013 2.302575 19 C 3.281405 3.443353 4.352462 3.364480 1.473466 20 H 3.612517 3.694430 4.520839 4.000147 3.303317 21 H 4.145234 4.453147 5.163047 3.049400 2.209502 22 O 4.427334 4.259978 5.424725 5.144976 1.195584 23 O 3.395069 2.639658 4.170498 6.040285 3.423631 16 17 18 19 20 16 O 0.000000 17 C 1.375239 0.000000 18 C 2.303161 1.467893 0.000000 19 C 2.329032 2.316269 1.393611 0.000000 20 H 3.274746 2.206607 1.080766 2.215034 0.000000 21 H 3.311730 3.328633 2.219915 1.080213 2.690714 22 O 2.283164 3.401560 3.474523 2.433418 4.441236 23 O 2.256969 1.207352 2.427849 3.496305 2.805673 21 22 23 21 H 0.000000 22 O 2.805087 0.000000 23 O 4.483875 4.482964 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 2.338489 0.644760 -0.712348 2 6 0 1.410967 1.339620 0.053854 3 6 0 1.404861 -1.398553 0.142257 4 6 0 2.326566 -0.761949 -0.678998 5 1 0 2.885725 1.155391 -1.501732 6 1 0 1.269083 -2.475129 0.074566 7 1 0 1.301109 2.413790 -0.076436 8 6 0 1.040369 -0.761283 1.473614 9 1 0 0.110344 -1.179890 1.867641 10 1 0 1.823673 -1.069136 2.179067 11 6 0 1.008417 0.797181 1.406963 12 1 0 0.035266 1.195978 1.704775 13 1 0 1.725848 1.201848 2.132958 14 1 0 2.852251 -1.323552 -1.448060 15 6 0 -1.523572 -1.120725 -0.183774 16 8 0 -2.016422 0.068755 0.410779 17 6 0 -1.437440 1.153705 -0.204808 18 6 0 -0.424429 0.659555 -1.145198 19 6 0 -0.442460 -0.733415 -1.106969 20 1 0 -0.138992 1.277548 -1.984641 21 1 0 -0.162246 -1.411721 -1.899585 22 8 0 -1.980433 -2.191349 0.089105 23 8 0 -1.742229 2.285281 0.085602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1954280 0.8620936 0.6637982 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.1403508446 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.62D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004530 -0.000794 -0.001497 Ang= -0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.678233701 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0091 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 0.001724846 -0.000220148 -0.001400178 2 6 -0.000362606 0.000285991 0.003788558 3 6 -0.003199670 0.000336252 0.002484102 4 6 -0.000917520 -0.000134425 -0.001745704 5 1 -0.000028527 0.000047453 0.000035200 6 1 0.000575304 0.000046316 -0.000301350 7 1 0.000407367 -0.000088691 -0.000750055 8 6 0.003792459 0.000434331 0.001185076 9 1 -0.000019060 0.001042354 -0.000944823 10 1 -0.000219214 -0.000511735 -0.000421402 11 6 -0.001501781 -0.001774663 -0.000800504 12 1 -0.000810786 -0.000165456 0.001177347 13 1 0.000054644 0.000083890 -0.000256462 14 1 -0.000050931 0.000201721 0.000399180 15 6 -0.001943053 0.009990138 0.002367250 16 8 -0.003637429 -0.012950201 -0.004695421 17 6 -0.004884967 0.009431328 -0.000879988 18 6 0.009007067 0.002528449 0.004323992 19 6 0.000957951 0.000120409 -0.002086514 20 1 0.000299194 -0.000583158 0.001467161 21 1 0.000221360 0.000865144 0.000285590 22 8 -0.002355568 -0.007063792 -0.002198339 23 8 0.002890920 -0.001921508 -0.001032715 ------------------------------------------------------------------- Cartesian Forces: Max 0.012950201 RMS 0.003144113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009999255 RMS 0.001481953 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04038 -0.00193 0.00163 0.00603 0.00693 Eigenvalues --- 0.01079 0.01311 0.01458 0.01853 0.02130 Eigenvalues --- 0.02245 0.02577 0.02678 0.02998 0.03248 Eigenvalues --- 0.03364 0.03484 0.03685 0.03716 0.04058 Eigenvalues --- 0.04175 0.04259 0.04539 0.04691 0.05729 Eigenvalues --- 0.05963 0.06156 0.06539 0.07493 0.08383 Eigenvalues --- 0.08577 0.09672 0.10221 0.10628 0.10897 Eigenvalues --- 0.11609 0.13605 0.16554 0.17466 0.19514 Eigenvalues --- 0.20021 0.21044 0.22405 0.24422 0.24690 Eigenvalues --- 0.25927 0.27624 0.32997 0.34850 0.38368 Eigenvalues --- 0.39019 0.39155 0.39216 0.39292 0.39401 Eigenvalues --- 0.39460 0.39586 0.39738 0.39864 0.50993 Eigenvalues --- 0.53833 0.60860 0.63763 Eigenvectors required to have negative eigenvalues: R10 R6 D5 D85 D32 1 -0.64900 -0.54403 0.12906 0.12258 -0.12135 D37 D2 D74 D69 D31 1 0.11808 0.11462 -0.10955 0.10344 -0.10221 RFO step: Lambda0=7.970829980D-05 Lambda=-2.20549791D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.814 Iteration 1 RMS(Cart)= 0.08353817 RMS(Int)= 0.00261436 Iteration 2 RMS(Cart)= 0.00306871 RMS(Int)= 0.00065136 Iteration 3 RMS(Cart)= 0.00000575 RMS(Int)= 0.00065134 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62542 -0.00011 0.00000 -0.01001 -0.00996 2.61547 R2 2.65914 -0.00073 0.00000 -0.00757 -0.00766 2.65148 R3 2.05567 0.00002 0.00000 -0.00028 -0.00028 2.05539 R4 2.05528 -0.00010 0.00000 -0.00106 -0.00106 2.05422 R5 2.85792 0.00184 0.00000 -0.00052 -0.00024 2.85768 R6 4.33769 0.00182 0.00000 0.11715 0.11678 4.45447 R7 2.62479 -0.00089 0.00000 0.00599 0.00585 2.63065 R8 2.05454 0.00016 0.00000 0.00029 0.00029 2.05483 R9 2.87305 -0.00276 0.00000 -0.01349 -0.01302 2.86003 R10 4.39765 0.00057 0.00000 -0.19939 -0.19952 4.19813 R11 2.05555 -0.00004 0.00000 -0.00035 -0.00035 2.05519 R12 2.06615 0.00022 0.00000 0.00265 0.00265 2.06880 R13 2.07526 -0.00008 0.00000 -0.00109 -0.00109 2.07417 R14 2.94838 -0.00072 0.00000 -0.00267 -0.00170 2.94668 R15 2.06556 -0.00039 0.00000 -0.00132 -0.00132 2.06424 R16 2.07486 -0.00023 0.00000 0.00091 0.00091 2.07577 R17 2.67999 -0.00368 0.00000 -0.06575 -0.06549 2.61449 R18 2.78445 0.00398 0.00000 0.02229 0.02252 2.80696 R19 2.25933 0.00764 0.00000 0.02392 0.02392 2.28325 R20 2.59883 0.01000 0.00000 0.11019 0.11018 2.70900 R21 2.77392 0.00773 0.00000 0.03130 0.03101 2.80493 R22 2.28156 -0.00303 0.00000 -0.02338 -0.02338 2.25818 R23 2.63354 0.00046 0.00000 0.00781 0.00675 2.64029 R24 2.04235 -0.00016 0.00000 0.00020 0.00020 2.04256 R25 2.04131 -0.00020 0.00000 -0.00071 -0.00071 2.04059 A1 2.07289 -0.00050 0.00000 0.00040 0.00080 2.07369 A2 2.09587 0.00022 0.00000 0.00164 0.00133 2.09720 A3 2.08372 0.00036 0.00000 0.00376 0.00331 2.08702 A4 2.08902 0.00002 0.00000 0.01179 0.01131 2.10033 A5 2.08489 -0.00001 0.00000 0.01000 0.00937 2.09426 A6 1.66851 -0.00100 0.00000 -0.00660 -0.00647 1.66204 A7 2.02032 0.00019 0.00000 -0.00430 -0.00404 2.01629 A8 1.72062 -0.00023 0.00000 0.01593 0.01643 1.73706 A9 1.71962 0.00081 0.00000 -0.04878 -0.04965 1.66996 A10 2.09428 -0.00031 0.00000 -0.00251 -0.00280 2.09148 A11 2.07686 0.00014 0.00000 -0.00879 -0.00950 2.06737 A12 1.64925 -0.00066 0.00000 0.01019 0.01022 1.65946 A13 2.02599 0.00028 0.00000 -0.00243 -0.00196 2.02403 A14 1.72183 -0.00061 0.00000 -0.02722 -0.02661 1.69522 A15 1.73145 0.00103 0.00000 0.04875 0.04807 1.77952 A16 2.06896 0.00059 0.00000 -0.00204 -0.00174 2.06722 A17 2.08896 -0.00055 0.00000 0.00116 0.00093 2.08989 A18 2.09682 0.00002 0.00000 0.00148 0.00133 2.09815 A19 1.93802 0.00001 0.00000 0.00795 0.00796 1.94598 A20 1.84837 -0.00042 0.00000 -0.01275 -0.01280 1.83558 A21 1.96729 0.00100 0.00000 0.00690 0.00702 1.97431 A22 1.84200 0.00029 0.00000 0.00327 0.00332 1.84532 A23 1.96103 -0.00090 0.00000 -0.01020 -0.01043 1.95061 A24 1.89871 0.00000 0.00000 0.00436 0.00451 1.90322 A25 1.97256 -0.00097 0.00000 -0.00957 -0.00957 1.96299 A26 1.92825 0.00078 0.00000 0.00123 0.00124 1.92949 A27 1.86030 0.00022 0.00000 -0.00190 -0.00185 1.85846 A28 1.95092 0.00008 0.00000 0.00660 0.00645 1.95737 A29 1.90341 0.00044 0.00000 0.01008 0.01021 1.91362 A30 1.84120 -0.00052 0.00000 -0.00642 -0.00646 1.83474 A31 1.87254 0.00344 0.00000 0.02539 0.02487 1.89741 A32 2.12068 -0.00276 0.00000 0.00323 0.00336 2.12404 A33 2.28996 -0.00068 0.00000 -0.02865 -0.02855 2.26141 A34 1.90469 -0.00244 0.00000 -0.00722 -0.00787 1.89682 A35 1.88780 0.00007 0.00000 -0.01624 -0.01732 1.87048 A36 2.12405 0.00078 0.00000 -0.00638 -0.00592 2.11813 A37 2.27028 -0.00084 0.00000 0.02229 0.02285 2.29313 A38 1.68849 0.00208 0.00000 0.04562 0.04703 1.73552 A39 1.86727 -0.00029 0.00000 -0.01773 -0.02015 1.84712 A40 1.59594 -0.00039 0.00000 -0.02244 -0.02142 1.57452 A41 1.88597 -0.00211 0.00000 -0.00668 -0.00726 1.87871 A42 2.07986 0.00104 0.00000 -0.00384 -0.00363 2.07623 A43 2.20964 0.00055 0.00000 0.01075 0.01126 2.22091 A44 1.74262 -0.00009 0.00000 0.00147 0.00285 1.74546 A45 1.86517 -0.00023 0.00000 0.01910 0.01652 1.88169 A46 1.57929 -0.00038 0.00000 0.00447 0.00571 1.58500 A47 1.86441 0.00113 0.00000 0.00446 0.00386 1.86827 A48 2.07717 -0.00025 0.00000 0.01254 0.01214 2.08931 A49 2.21951 -0.00054 0.00000 -0.02956 -0.02879 2.19072 D1 -2.97492 0.00004 0.00000 0.02512 0.02571 -2.94920 D2 0.62569 -0.00048 0.00000 -0.01623 -0.01625 0.60944 D3 -1.17354 -0.00083 0.00000 0.04258 0.04380 -1.12974 D4 -0.09857 0.00045 0.00000 0.05017 0.05035 -0.04822 D5 -2.78115 -0.00008 0.00000 0.00882 0.00839 -2.77276 D6 1.70281 -0.00043 0.00000 0.06763 0.06844 1.77124 D7 -0.02376 0.00023 0.00000 0.02205 0.02211 -0.00165 D8 2.86432 0.00047 0.00000 0.02489 0.02458 2.88890 D9 -2.90198 -0.00016 0.00000 -0.00250 -0.00208 -2.90406 D10 -0.01390 0.00008 0.00000 0.00034 0.00039 -0.01351 D11 -0.55293 0.00016 0.00000 0.01504 0.01505 -0.53788 D12 -2.75358 0.00017 0.00000 0.01265 0.01285 -2.74073 D13 1.53770 0.00027 0.00000 0.02062 0.02083 1.55852 D14 3.03022 -0.00031 0.00000 -0.02867 -0.02869 3.00153 D15 0.82958 -0.00030 0.00000 -0.03106 -0.03090 0.79868 D16 -1.16234 -0.00020 0.00000 -0.02308 -0.02292 -1.18526 D17 1.21714 -0.00053 0.00000 -0.01965 -0.02035 1.19680 D18 -0.98350 -0.00052 0.00000 -0.02204 -0.02255 -1.00605 D19 -2.97542 -0.00041 0.00000 -0.01407 -0.01457 -2.98999 D20 2.95371 -0.00076 0.00000 -0.09139 -0.09118 2.86253 D21 1.01196 0.00079 0.00000 -0.09691 -0.09545 0.91651 D22 -1.24213 0.00044 0.00000 -0.09426 -0.09397 -1.33610 D23 -1.21400 -0.00102 0.00000 -0.07750 -0.07763 -1.29163 D24 3.12744 0.00054 0.00000 -0.08302 -0.08190 3.04554 D25 0.87335 0.00018 0.00000 -0.08038 -0.08042 0.79293 D26 0.84270 -0.00068 0.00000 -0.09020 -0.09028 0.75241 D27 -1.09905 0.00088 0.00000 -0.09573 -0.09456 -1.19361 D28 2.93005 0.00052 0.00000 -0.09308 -0.09307 2.83697 D29 2.97770 -0.00039 0.00000 0.01323 0.01284 2.99055 D30 0.09080 -0.00055 0.00000 0.01042 0.01042 0.10122 D31 -0.61435 -0.00004 0.00000 -0.02131 -0.02133 -0.63568 D32 2.78193 -0.00020 0.00000 -0.02412 -0.02375 2.75818 D33 1.18546 0.00080 0.00000 0.03950 0.03843 1.22389 D34 -1.70144 0.00064 0.00000 0.03669 0.03601 -1.66543 D35 2.83786 -0.00062 0.00000 0.01849 0.01832 2.85618 D36 -1.45421 -0.00050 0.00000 0.01920 0.01899 -1.43522 D37 0.61991 -0.00021 0.00000 0.02024 0.02021 0.64012 D38 -0.73699 -0.00043 0.00000 -0.01466 -0.01467 -0.75166 D39 1.25413 -0.00031 0.00000 -0.01396 -0.01400 1.24013 D40 -2.95493 -0.00003 0.00000 -0.01291 -0.01278 -2.96772 D41 1.08548 -0.00049 0.00000 -0.02005 -0.01958 1.06590 D42 3.07660 -0.00038 0.00000 -0.01935 -0.01892 3.05769 D43 -1.13246 -0.00009 0.00000 -0.01830 -0.01770 -1.15016 D44 -2.95076 -0.00107 0.00000 -0.10705 -0.10728 -3.05805 D45 -1.01218 0.00006 0.00000 -0.09583 -0.09680 -1.10897 D46 1.24523 -0.00073 0.00000 -0.12092 -0.12120 1.12402 D47 1.21573 -0.00049 0.00000 -0.10175 -0.10175 1.11398 D48 -3.12886 0.00064 0.00000 -0.09053 -0.09127 3.06306 D49 -0.87146 -0.00015 0.00000 -0.11562 -0.11567 -0.98713 D50 -0.85022 -0.00089 0.00000 -0.10465 -0.10448 -0.95470 D51 1.08837 0.00024 0.00000 -0.09344 -0.09400 0.99437 D52 -2.93741 -0.00055 0.00000 -0.11852 -0.11841 -3.05581 D53 -0.04845 0.00008 0.00000 -0.01922 -0.01920 -0.06765 D54 2.14002 0.00042 0.00000 -0.01983 -0.01995 2.12007 D55 -2.11414 0.00011 0.00000 -0.01763 -0.01770 -2.13185 D56 -2.25413 -0.00001 0.00000 -0.02727 -0.02715 -2.28127 D57 -0.06566 0.00033 0.00000 -0.02788 -0.02789 -0.09355 D58 1.96337 0.00002 0.00000 -0.02569 -0.02565 1.93772 D59 1.99608 0.00015 0.00000 -0.02807 -0.02794 1.96814 D60 -2.09863 0.00050 0.00000 -0.02868 -0.02868 -2.12732 D61 -0.06961 0.00018 0.00000 -0.02648 -0.02644 -0.09605 D62 0.13299 -0.00061 0.00000 -0.00412 -0.00526 0.12773 D63 -3.00720 -0.00040 0.00000 0.01931 0.01850 -2.98870 D64 1.82847 0.00091 0.00000 -0.02555 -0.02766 1.80081 D65 -0.11072 0.00085 0.00000 -0.04825 -0.04799 -0.15870 D66 -2.77763 0.00036 0.00000 -0.01655 -0.01639 -2.79401 D67 -1.31471 0.00068 0.00000 -0.05205 -0.05384 -1.36855 D68 3.02929 0.00061 0.00000 -0.07475 -0.07417 2.95512 D69 0.36238 0.00013 0.00000 -0.04306 -0.04257 0.31981 D70 -0.10326 -0.00014 0.00000 0.05078 0.05167 -0.05159 D71 3.08307 -0.00037 0.00000 0.05712 0.05843 3.14150 D72 -1.89428 0.00095 0.00000 -0.07802 -0.07559 -1.96986 D73 0.03194 0.00094 0.00000 -0.08096 -0.08081 -0.04888 D74 2.72298 0.00003 0.00000 -0.07747 -0.07691 2.64607 D75 1.19757 0.00126 0.00000 -0.08622 -0.08445 1.11311 D76 3.12378 0.00125 0.00000 -0.08915 -0.08968 3.03410 D77 -0.46836 0.00034 0.00000 -0.08566 -0.08578 -0.55414 D78 -0.00235 -0.00031 0.00000 0.10389 0.10396 0.10160 D79 1.85048 -0.00004 0.00000 0.11503 0.11553 1.96602 D80 -1.81655 0.00066 0.00000 0.09629 0.09707 -1.71948 D81 -1.80393 -0.00171 0.00000 0.06252 0.06234 -1.74159 D82 0.04891 -0.00144 0.00000 0.07366 0.07392 0.12282 D83 2.66506 -0.00073 0.00000 0.05492 0.05546 2.72051 D84 1.83110 -0.00079 0.00000 0.06409 0.06362 1.89471 D85 -2.59925 -0.00052 0.00000 0.07523 0.07520 -2.52405 D86 0.01690 0.00019 0.00000 0.05649 0.05673 0.07363 Item Value Threshold Converged? Maximum Force 0.009999 0.000450 NO RMS Force 0.001482 0.000300 NO Maximum Displacement 0.381650 0.001800 NO RMS Displacement 0.083905 0.001200 NO Predicted change in Energy=-1.462569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445219 0.286388 2.672586 2 6 0 0.289926 0.843981 2.153001 3 6 0 0.723730 -1.831377 1.799838 4 6 0 1.673442 -1.086372 2.493306 5 1 0 2.258281 0.926572 3.007417 6 1 0 0.939436 -2.861007 1.524691 7 1 0 0.169181 1.923717 2.117529 8 6 0 -0.738409 -1.487374 1.985269 9 1 0 -1.357186 -1.927253 1.196523 10 1 0 -1.036654 -1.991625 2.913449 11 6 0 -0.993113 0.043836 2.133543 12 1 0 -1.671004 0.424761 1.366346 13 1 0 -1.499258 0.243259 3.087819 14 1 0 2.663266 -1.497389 2.677982 15 6 0 0.107622 -1.563481 -0.999664 16 8 0 -0.904665 -0.646321 -1.219321 17 6 0 -0.483479 0.630357 -0.721587 18 6 0 0.851120 0.439958 -0.100494 19 6 0 1.163971 -0.919565 -0.177558 20 1 0 1.542735 1.270374 -0.081354 21 1 0 2.160303 -1.335745 -0.164876 22 8 0 0.067105 -2.677506 -1.465664 23 8 0 -1.190206 1.591029 -0.796553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384045 0.000000 3 C 2.401493 2.733213 0.000000 4 C 1.403103 2.399206 1.392079 0.000000 5 H 1.087665 2.147387 3.379257 2.158307 0.000000 6 H 3.388153 3.813604 1.087369 2.150886 4.275931 7 H 2.148769 1.087045 3.809092 3.385948 2.480028 8 C 2.896009 2.553590 1.513464 2.497184 3.981465 9 H 3.864253 3.362673 2.168731 3.401975 4.949269 10 H 3.377433 3.221608 2.089201 2.888013 4.402420 11 C 2.508957 1.512217 2.564242 2.918444 3.480581 12 H 3.381753 2.154023 3.318558 3.839124 4.287680 13 H 2.973924 2.106165 3.302225 3.491044 3.820011 14 H 2.159983 3.374961 2.155106 1.087562 2.479541 15 C 4.323957 3.970945 2.878987 3.857495 5.184824 16 O 4.640996 3.875643 3.629235 4.541352 5.508497 17 C 3.919005 2.984467 3.724926 4.234974 4.637938 18 C 2.840160 2.357204 2.964195 3.119887 3.446158 19 C 3.107531 3.050501 2.221555 2.724133 3.840547 20 H 2.926076 2.596860 3.718940 3.492880 3.189156 21 H 3.345722 3.690809 2.483846 2.713881 3.897579 22 O 5.273423 5.054231 3.436654 4.559108 6.148096 23 O 4.547799 3.383598 4.702899 5.117824 5.177235 6 7 8 9 10 6 H 0.000000 7 H 4.882451 0.000000 8 C 2.216791 3.532244 0.000000 9 H 2.500812 4.243586 1.094761 0.000000 10 H 2.566983 4.173419 1.097605 1.747776 0.000000 11 C 3.541689 2.210234 1.559315 2.212634 2.180195 12 H 4.199493 2.489462 2.215639 2.378927 2.938511 13 H 4.245829 2.559119 2.188515 2.882414 2.288911 14 H 2.482162 4.270659 3.471504 4.306221 3.740203 15 C 2.957678 4.677737 3.103447 2.664813 4.099405 16 O 3.979340 4.346586 3.317290 2.771618 4.348224 17 C 4.388630 3.187369 3.446279 3.314193 4.516002 18 C 3.680407 2.754306 3.254476 3.487486 4.308148 19 C 2.591769 3.786988 2.935860 3.042986 3.942890 20 H 4.473439 2.673685 4.132762 4.501926 5.124718 21 H 2.582940 4.449498 3.612291 3.817855 4.486290 22 O 3.120394 5.832747 3.738209 3.111064 4.567860 23 O 5.453822 3.232721 4.173633 4.047041 5.159758 11 12 13 14 15 11 C 0.000000 12 H 1.092350 0.000000 13 H 1.098451 1.739513 0.000000 14 H 4.005109 4.919445 4.530389 0.000000 15 C 3.689454 3.565756 4.749093 4.478924 0.000000 16 O 3.424301 2.901753 4.438057 5.351955 1.383530 17 C 2.958969 2.410799 3.961467 5.097683 2.289028 18 C 2.923872 2.917697 3.965892 3.841499 2.318419 19 C 3.304896 3.496846 4.371228 3.276564 1.485382 20 H 3.583391 3.624778 4.511357 4.065714 3.306596 21 H 4.138841 4.485859 5.144479 2.891529 2.227608 22 O 4.635089 4.545917 5.631924 5.030162 1.208243 23 O 3.319354 2.503893 4.123147 6.038208 3.417095 16 17 18 19 20 16 O 0.000000 17 C 1.433542 0.000000 18 C 2.348310 1.484306 0.000000 19 C 2.332206 2.326438 1.397182 0.000000 20 H 3.310356 2.219249 1.080874 2.224534 0.000000 21 H 3.313788 3.341417 2.207086 1.079836 2.679594 22 O 2.265112 3.434931 3.492414 2.439813 4.436165 23 O 2.294777 1.194979 2.444683 3.496911 2.843115 21 22 23 21 H 0.000000 22 O 2.806039 0.000000 23 O 4.493432 4.499881 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 2.431765 0.305170 -0.770974 2 6 0 1.644642 1.220677 -0.094317 3 6 0 1.176991 -1.444209 0.293162 4 6 0 2.195344 -1.064137 -0.576543 5 1 0 3.058433 0.629569 -1.598663 6 1 0 0.879780 -2.488360 0.354686 7 1 0 1.681076 2.275227 -0.355588 8 6 0 0.944267 -0.614516 1.537357 9 1 0 -0.034135 -0.823609 1.981778 10 1 0 1.684127 -0.973313 2.264413 11 6 0 1.158925 0.912247 1.304164 12 1 0 0.264100 1.494139 1.536368 13 1 0 1.930081 1.285909 1.991396 14 1 0 2.629375 -1.789142 -1.261215 15 6 0 -1.636889 -1.014944 -0.138552 16 8 0 -2.060909 0.192390 0.387476 17 6 0 -1.335560 1.251384 -0.250838 18 6 0 -0.361695 0.619873 -1.176010 19 6 0 -0.474300 -0.764944 -1.028634 20 1 0 -0.052267 1.160792 -2.059157 21 1 0 -0.201856 -1.499177 -1.772087 22 8 0 -2.200897 -2.052254 0.117832 23 8 0 -1.525651 2.395910 0.035341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025055 0.8530138 0.6562484 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5318409607 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.08D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998178 0.038644 0.001269 0.046322 Ang= 6.92 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.676855865 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0092 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 0.004349971 -0.000224866 0.000906907 2 6 -0.005629050 0.000977575 -0.002774808 3 6 0.000472931 -0.000769632 -0.001486035 4 6 0.000520251 -0.000429841 0.001435132 5 1 0.000329690 0.000031110 -0.000496626 6 1 0.000388309 -0.000251591 0.000741181 7 1 0.001186776 0.000497166 0.000279456 8 6 -0.001955850 -0.000011856 0.001248433 9 1 0.000947422 0.000811297 -0.000147941 10 1 -0.001546499 -0.000056917 -0.000215227 11 6 0.000012320 -0.000881381 0.001405307 12 1 -0.000470420 -0.000286028 0.000603482 13 1 -0.000024331 -0.001157676 0.000241164 14 1 0.000116788 0.000106864 0.000209609 15 6 0.003181115 -0.008896908 -0.005744707 16 8 -0.000541350 0.012537893 0.004997729 17 6 0.008344968 -0.017624016 -0.000265403 18 6 -0.005750125 0.003120362 -0.001941104 19 6 0.000132654 0.001343331 0.000571105 20 1 0.000207616 -0.000639019 0.002553088 21 1 -0.000209376 -0.000199916 -0.003827200 22 8 -0.000236001 0.006172429 0.005707786 23 8 -0.003827810 0.005831618 -0.004001328 ------------------------------------------------------------------- Cartesian Forces: Max 0.017624016 RMS 0.003756543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010138918 RMS 0.001518152 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04052 -0.00280 0.00267 0.00633 0.00798 Eigenvalues --- 0.01252 0.01332 0.01477 0.01862 0.02122 Eigenvalues --- 0.02258 0.02589 0.02684 0.03012 0.03280 Eigenvalues --- 0.03387 0.03499 0.03709 0.03718 0.04103 Eigenvalues --- 0.04174 0.04265 0.04533 0.04699 0.05794 Eigenvalues --- 0.05991 0.06168 0.06542 0.07490 0.08404 Eigenvalues --- 0.08589 0.09966 0.10239 0.10708 0.10985 Eigenvalues --- 0.11799 0.13637 0.16601 0.17417 0.19932 Eigenvalues --- 0.20118 0.21083 0.22593 0.24532 0.24835 Eigenvalues --- 0.26156 0.27653 0.33031 0.34920 0.38368 Eigenvalues --- 0.39021 0.39156 0.39216 0.39293 0.39400 Eigenvalues --- 0.39462 0.39587 0.39738 0.39868 0.51323 Eigenvalues --- 0.53961 0.61200 0.63819 Eigenvectors required to have negative eigenvalues: R10 R6 D5 D85 D32 1 0.65406 0.53865 -0.13042 -0.12344 0.12137 D37 D2 D74 D69 D31 1 -0.11787 -0.11509 0.10785 -0.10560 0.10290 RFO step: Lambda0=5.919680760D-07 Lambda=-4.36404637D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10567230 RMS(Int)= 0.00433239 Iteration 2 RMS(Cart)= 0.00543860 RMS(Int)= 0.00123529 Iteration 3 RMS(Cart)= 0.00001247 RMS(Int)= 0.00123524 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61547 0.00400 0.00000 0.02735 0.02726 2.64273 R2 2.65148 0.00014 0.00000 -0.00513 -0.00556 2.64592 R3 2.05539 0.00011 0.00000 0.00030 0.00030 2.05569 R4 2.05422 0.00035 0.00000 0.00086 0.00086 2.05508 R5 2.85768 0.00148 0.00000 -0.00832 -0.00819 2.84949 R6 4.45447 0.00087 0.00000 0.08276 0.08245 4.53692 R7 2.63065 0.00135 0.00000 0.00795 0.00761 2.63826 R8 2.05483 0.00013 0.00000 0.00145 0.00145 2.05628 R9 2.86003 0.00222 0.00000 0.01782 0.01869 2.87873 R10 4.19813 0.00158 0.00000 -0.13693 -0.13707 4.06106 R11 2.05519 0.00010 0.00000 -0.00012 -0.00012 2.05507 R12 2.06880 -0.00075 0.00000 -0.00322 -0.00322 2.06558 R13 2.07417 0.00026 0.00000 -0.00052 -0.00052 2.07366 R14 2.94668 -0.00087 0.00000 -0.00328 -0.00197 2.94471 R15 2.06424 -0.00023 0.00000 0.00115 0.00115 2.06539 R16 2.07577 0.00001 0.00000 0.00115 0.00115 2.07692 R17 2.61449 0.00265 0.00000 0.04494 0.04476 2.65925 R18 2.80696 -0.00182 0.00000 -0.00456 -0.00410 2.80287 R19 2.28325 -0.00789 0.00000 -0.02586 -0.02586 2.25739 R20 2.70900 -0.01014 0.00000 -0.11088 -0.11131 2.59769 R21 2.80493 -0.00483 0.00000 -0.03325 -0.03345 2.77148 R22 2.25818 0.00721 0.00000 0.03684 0.03684 2.29502 R23 2.64029 0.00015 0.00000 0.01092 0.01031 2.65060 R24 2.04256 -0.00031 0.00000 -0.00225 -0.00225 2.04030 R25 2.04059 -0.00016 0.00000 -0.00016 -0.00016 2.04044 A1 2.07369 -0.00045 0.00000 0.00388 0.00338 2.07707 A2 2.09720 0.00033 0.00000 -0.00338 -0.00319 2.09401 A3 2.08702 0.00016 0.00000 0.00284 0.00286 2.08989 A4 2.10033 -0.00059 0.00000 -0.02769 -0.02807 2.07226 A5 2.09426 -0.00018 0.00000 -0.01148 -0.01189 2.08237 A6 1.66204 -0.00098 0.00000 -0.01161 -0.01146 1.65058 A7 2.01629 0.00073 0.00000 0.03739 0.03840 2.05469 A8 1.73706 -0.00005 0.00000 0.00887 0.00996 1.74701 A9 1.66996 0.00119 0.00000 0.00752 0.00508 1.67504 A10 2.09148 -0.00038 0.00000 -0.00901 -0.00942 2.08206 A11 2.06737 0.00034 0.00000 0.00412 0.00382 2.07118 A12 1.65946 -0.00059 0.00000 -0.01067 -0.01136 1.64811 A13 2.02403 -0.00009 0.00000 -0.00661 -0.00599 2.01804 A14 1.69522 0.00016 0.00000 -0.01522 -0.01375 1.68147 A15 1.77952 0.00072 0.00000 0.05069 0.04904 1.82856 A16 2.06722 -0.00018 0.00000 -0.01318 -0.01410 2.05312 A17 2.08989 -0.00009 0.00000 0.00658 0.00677 2.09666 A18 2.09815 0.00022 0.00000 0.00427 0.00473 2.10288 A19 1.94598 -0.00011 0.00000 -0.00411 -0.00347 1.94252 A20 1.83558 0.00066 0.00000 0.00951 0.01001 1.84559 A21 1.97431 0.00004 0.00000 0.00448 0.00269 1.97700 A22 1.84532 -0.00006 0.00000 -0.00259 -0.00287 1.84245 A23 1.95061 -0.00024 0.00000 -0.00254 -0.00231 1.94830 A24 1.90322 -0.00025 0.00000 -0.00456 -0.00377 1.89945 A25 1.96299 0.00025 0.00000 -0.00472 -0.00735 1.95564 A26 1.92949 -0.00019 0.00000 0.00326 0.00407 1.93356 A27 1.85846 0.00094 0.00000 0.01191 0.01263 1.87109 A28 1.95737 -0.00031 0.00000 -0.01012 -0.00964 1.94774 A29 1.91362 -0.00067 0.00000 -0.00897 -0.00787 1.90575 A30 1.83474 0.00003 0.00000 0.01065 0.01014 1.84488 A31 1.89741 -0.00208 0.00000 -0.03163 -0.03194 1.86547 A32 2.12404 0.00200 0.00000 0.01198 0.01126 2.13530 A33 2.26141 0.00009 0.00000 0.02116 0.02048 2.28189 A34 1.89682 0.00048 0.00000 0.00688 0.00624 1.90306 A35 1.87048 0.00296 0.00000 0.03686 0.03570 1.90618 A36 2.11813 -0.00307 0.00000 -0.01320 -0.01314 2.10499 A37 2.29313 0.00012 0.00000 -0.02123 -0.02116 2.27197 A38 1.73552 0.00132 0.00000 0.09483 0.09575 1.83127 A39 1.84712 0.00012 0.00000 -0.01913 -0.02355 1.82356 A40 1.57452 -0.00024 0.00000 -0.03353 -0.03291 1.54161 A41 1.87871 -0.00088 0.00000 -0.01702 -0.01684 1.86187 A42 2.07623 0.00054 0.00000 0.02222 0.02175 2.09799 A43 2.22091 -0.00014 0.00000 -0.01858 -0.01823 2.20267 A44 1.74546 -0.00006 0.00000 -0.09367 -0.09078 1.65468 A45 1.88169 -0.00001 0.00000 0.00361 -0.00298 1.87871 A46 1.58500 0.00012 0.00000 0.08692 0.08818 1.67317 A47 1.86827 -0.00035 0.00000 0.00360 0.00269 1.87096 A48 2.08931 -0.00061 0.00000 -0.01667 -0.01548 2.07384 A49 2.19072 0.00088 0.00000 0.00580 0.00566 2.19638 D1 -2.94920 -0.00014 0.00000 0.01113 0.01192 -2.93729 D2 0.60944 -0.00019 0.00000 0.00726 0.00711 0.61655 D3 -1.12974 -0.00096 0.00000 0.00762 0.01015 -1.11960 D4 -0.04822 0.00007 0.00000 0.02715 0.02709 -0.02113 D5 -2.77276 0.00002 0.00000 0.02327 0.02228 -2.75048 D6 1.77124 -0.00075 0.00000 0.02364 0.02531 1.79655 D7 -0.00165 0.00053 0.00000 0.05824 0.05820 0.05656 D8 2.88890 0.00034 0.00000 0.04852 0.04767 2.93657 D9 -2.90406 0.00030 0.00000 0.04319 0.04392 -2.86014 D10 -0.01351 0.00011 0.00000 0.03347 0.03339 0.01987 D11 -0.53788 -0.00033 0.00000 -0.08907 -0.08910 -0.62698 D12 -2.74073 0.00004 0.00000 -0.07460 -0.07395 -2.81467 D13 1.55852 -0.00041 0.00000 -0.09510 -0.09491 1.46361 D14 3.00153 -0.00009 0.00000 -0.07843 -0.07877 2.92275 D15 0.79868 0.00029 0.00000 -0.06396 -0.06361 0.73506 D16 -1.18526 -0.00017 0.00000 -0.08446 -0.08458 -1.26984 D17 1.19680 -0.00081 0.00000 -0.10040 -0.10177 1.09503 D18 -1.00605 -0.00043 0.00000 -0.08592 -0.08661 -1.09266 D19 -2.98999 -0.00088 0.00000 -0.10642 -0.10758 -3.09757 D20 2.86253 0.00008 0.00000 -0.12514 -0.12480 2.73773 D21 0.91651 0.00050 0.00000 -0.13632 -0.13460 0.78191 D22 -1.33610 0.00072 0.00000 -0.09967 -0.09975 -1.43585 D23 -1.29163 -0.00079 0.00000 -0.15489 -0.15472 -1.44635 D24 3.04554 -0.00037 0.00000 -0.16608 -0.16453 2.88101 D25 0.79293 -0.00015 0.00000 -0.12943 -0.12968 0.66325 D26 0.75241 0.00024 0.00000 -0.11271 -0.11157 0.64085 D27 -1.19361 0.00066 0.00000 -0.12390 -0.12137 -1.31498 D28 2.83697 0.00087 0.00000 -0.08725 -0.08652 2.75045 D29 2.99055 -0.00013 0.00000 -0.00672 -0.00758 2.98296 D30 0.10122 0.00011 0.00000 0.00272 0.00271 0.10393 D31 -0.63568 -0.00046 0.00000 -0.03444 -0.03456 -0.67024 D32 2.75818 -0.00022 0.00000 -0.02500 -0.02428 2.73391 D33 1.22389 0.00011 0.00000 0.01937 0.01696 1.24085 D34 -1.66543 0.00035 0.00000 0.02881 0.02725 -1.63819 D35 2.85618 -0.00016 0.00000 -0.05159 -0.05215 2.80402 D36 -1.43522 0.00008 0.00000 -0.05133 -0.05165 -1.48687 D37 0.64012 0.00022 0.00000 -0.04837 -0.04832 0.59179 D38 -0.75166 -0.00057 0.00000 -0.07906 -0.07924 -0.83090 D39 1.24013 -0.00032 0.00000 -0.07880 -0.07874 1.16139 D40 -2.96772 -0.00018 0.00000 -0.07584 -0.07541 -3.04313 D41 1.06590 -0.00001 0.00000 -0.07087 -0.07009 0.99582 D42 3.05769 0.00024 0.00000 -0.07060 -0.06958 2.98810 D43 -1.15016 0.00037 0.00000 -0.06765 -0.06625 -1.21641 D44 -3.05805 -0.00040 0.00000 -0.12743 -0.12879 3.09635 D45 -1.10897 -0.00080 0.00000 -0.16129 -0.16216 -1.27113 D46 1.12402 0.00021 0.00000 -0.11765 -0.11628 1.00775 D47 1.11398 0.00009 0.00000 -0.11336 -0.11477 0.99921 D48 3.06306 -0.00032 0.00000 -0.14722 -0.14815 2.91491 D49 -0.98713 0.00069 0.00000 -0.10358 -0.10226 -1.08939 D50 -0.95470 -0.00006 0.00000 -0.11473 -0.11675 -1.07145 D51 0.99437 -0.00046 0.00000 -0.14860 -0.15013 0.84425 D52 -3.05581 0.00054 0.00000 -0.10496 -0.10424 3.12313 D53 -0.06765 0.00052 0.00000 0.10639 0.10638 0.03873 D54 2.12007 0.00020 0.00000 0.09897 0.09853 2.21860 D55 -2.13185 -0.00037 0.00000 0.10039 0.10037 -2.03148 D56 -2.28127 0.00083 0.00000 0.11043 0.11082 -2.17045 D57 -0.09355 0.00052 0.00000 0.10302 0.10297 0.00943 D58 1.93772 -0.00005 0.00000 0.10443 0.10482 2.04253 D59 1.96814 0.00120 0.00000 0.11791 0.11798 2.08613 D60 -2.12732 0.00088 0.00000 0.11050 0.11013 -2.01718 D61 -0.09605 0.00031 0.00000 0.11191 0.11198 0.01593 D62 0.12773 0.00027 0.00000 0.05045 0.04865 0.17638 D63 -2.98870 -0.00026 0.00000 -0.00704 -0.00803 -2.99673 D64 1.80081 0.00090 0.00000 -0.03724 -0.04009 1.76072 D65 -0.15870 0.00104 0.00000 -0.00453 -0.00297 -0.16167 D66 -2.79401 0.00086 0.00000 0.00522 0.00641 -2.78760 D67 -1.36855 0.00151 0.00000 0.02594 0.02283 -1.34573 D68 2.95512 0.00165 0.00000 0.05866 0.05995 3.01506 D69 0.31981 0.00147 0.00000 0.06840 0.06932 0.38913 D70 -0.05159 -0.00127 0.00000 -0.07451 -0.07418 -0.12577 D71 3.14150 -0.00149 0.00000 -0.11727 -0.11628 3.02522 D72 -1.96986 0.00139 0.00000 0.05791 0.06234 -1.90752 D73 -0.04888 0.00179 0.00000 0.06994 0.06975 0.02088 D74 2.64607 0.00079 0.00000 0.03780 0.03830 2.68437 D75 1.11311 0.00152 0.00000 0.10723 0.11038 1.22349 D76 3.03410 0.00192 0.00000 0.11926 0.11779 -3.13130 D77 -0.55414 0.00093 0.00000 0.08712 0.08633 -0.46781 D78 0.10160 -0.00012 0.00000 0.15635 0.15566 0.25726 D79 1.96602 -0.00034 0.00000 0.05352 0.05368 2.01970 D80 -1.71948 -0.00073 0.00000 0.03464 0.03550 -1.68398 D81 -1.74159 -0.00131 0.00000 0.06477 0.06510 -1.67650 D82 0.12282 -0.00153 0.00000 -0.03805 -0.03688 0.08594 D83 2.72051 -0.00192 0.00000 -0.05694 -0.05507 2.66544 D84 1.89471 -0.00042 0.00000 0.08672 0.08565 1.98037 D85 -2.52405 -0.00063 0.00000 -0.01610 -0.01633 -2.54038 D86 0.07363 -0.00103 0.00000 -0.03499 -0.03452 0.03912 Item Value Threshold Converged? Maximum Force 0.010139 0.000450 NO RMS Force 0.001518 0.000300 NO Maximum Displacement 0.375224 0.001800 NO RMS Displacement 0.105552 0.001200 NO Predicted change in Energy=-3.728431D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474962 0.249920 2.671729 2 6 0 0.307542 0.864826 2.208328 3 6 0 0.674351 -1.792076 1.716621 4 6 0 1.652599 -1.121638 2.453275 5 1 0 2.315296 0.857235 3.000929 6 1 0 0.854050 -2.818451 1.403093 7 1 0 0.254882 1.951044 2.204687 8 6 0 -0.786200 -1.413421 1.926442 9 1 0 -1.405488 -1.739703 1.086919 10 1 0 -1.125372 -2.001512 2.788560 11 6 0 -0.991419 0.099612 2.237626 12 1 0 -1.723876 0.552944 1.564906 13 1 0 -1.409347 0.207128 3.248422 14 1 0 2.622159 -1.581451 2.629849 15 6 0 0.223045 -1.632103 -0.952285 16 8 0 -0.865980 -0.769179 -1.175082 17 6 0 -0.520946 0.500361 -0.776520 18 6 0 0.784465 0.458797 -0.109362 19 6 0 1.215165 -0.875447 -0.150355 20 1 0 1.417609 1.333295 -0.099639 21 1 0 2.242139 -1.208828 -0.143568 22 8 0 0.235724 -2.759901 -1.345836 23 8 0 -1.263998 1.437763 -0.986514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398471 0.000000 3 C 2.392271 2.726803 0.000000 4 C 1.400160 2.411476 1.396108 0.000000 5 H 1.087825 2.158553 3.370608 2.157552 0.000000 6 H 3.377850 3.809672 1.088134 2.149357 4.266027 7 H 2.144888 1.087499 3.798041 3.384787 2.464898 8 C 2.904309 2.542861 1.523356 2.512057 3.991200 9 H 3.842813 3.312944 2.173705 3.405999 4.924606 10 H 3.441560 3.256656 2.105212 2.933210 4.478363 11 C 2.508799 1.507883 2.573853 2.920409 3.477210 12 H 3.398448 2.153583 3.357623 3.872210 4.297635 13 H 2.941708 2.112361 3.268796 3.431238 3.789044 14 H 2.161420 3.394025 2.161552 1.087498 2.485771 15 C 4.271157 4.028805 2.711517 3.728544 5.118810 16 O 4.616983 3.936317 3.432329 4.430852 5.495890 17 C 3.992091 3.119061 3.591622 4.217434 4.737166 18 C 2.873131 2.400834 2.900478 3.133455 3.489428 19 C 3.049279 3.068503 2.149020 2.651575 3.760726 20 H 2.976150 2.603540 3.690417 3.549547 3.262820 21 H 3.262269 3.684308 2.501688 2.664348 3.763220 22 O 5.170644 5.076996 3.241561 4.373178 6.025168 23 O 4.721823 3.606245 4.636377 5.185482 5.389624 6 7 8 9 10 6 H 0.000000 7 H 4.873360 0.000000 8 C 2.222256 3.532831 0.000000 9 H 2.523722 4.198552 1.093058 0.000000 10 H 2.550494 4.227140 1.097331 1.744302 0.000000 11 C 3.552082 2.232074 1.558274 2.208768 2.176280 12 H 4.247139 2.505890 2.208288 2.363487 2.894958 13 H 4.205036 2.626839 2.182229 2.908996 2.273809 14 H 2.482198 4.273556 3.484240 4.315972 3.774339 15 C 2.711714 4.775607 3.058344 2.611905 3.993571 16 O 3.715509 4.480936 3.168732 2.519848 4.158892 17 C 4.201885 3.404994 3.322488 3.045111 4.397100 18 C 3.610086 2.803941 3.180674 3.325716 4.254240 19 C 2.513736 3.802291 2.933933 3.024170 3.922162 20 H 4.451156 2.653953 4.062785 4.338330 5.092090 21 H 2.628657 4.410021 3.673913 3.886014 4.534959 22 O 2.818221 5.899117 3.683089 3.106876 4.418254 23 O 5.320874 3.571305 4.104005 3.796766 5.108719 11 12 13 14 15 11 C 0.000000 12 H 1.092957 0.000000 13 H 1.099059 1.747210 0.000000 14 H 4.004717 4.957597 4.453615 0.000000 15 C 3.827439 3.860205 4.867588 4.311612 0.000000 16 O 3.523792 3.160938 4.562435 5.225361 1.407214 17 C 3.076853 2.632885 4.132239 5.080984 2.265351 18 C 2.964985 3.017253 4.018814 3.878532 2.323268 19 C 3.394437 3.690580 4.428511 3.194934 1.483214 20 H 3.576059 3.639861 4.524317 4.170946 3.308711 21 H 4.223506 4.663904 5.181108 2.824022 2.215835 22 O 4.745935 4.825702 5.711106 4.784338 1.194559 23 O 3.501432 2.739368 4.412513 6.107041 3.411238 16 17 18 19 20 16 O 0.000000 17 C 1.374639 0.000000 18 C 2.316820 1.466603 0.000000 19 C 2.322181 2.301958 1.402637 0.000000 20 H 3.285080 2.215839 1.079681 2.218579 0.000000 21 H 3.304197 3.310075 2.215165 1.079753 2.672858 22 O 2.281640 3.394993 3.491418 2.437139 4.438931 23 O 2.250460 1.214474 2.433921 3.492327 2.826389 21 22 23 21 H 0.000000 22 O 2.806596 0.000000 23 O 4.473030 4.471986 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 2.442429 0.154134 -0.811595 2 6 0 1.751483 1.192192 -0.178547 3 6 0 1.040372 -1.382482 0.369932 4 6 0 2.105614 -1.170388 -0.507219 5 1 0 3.073223 0.366472 -1.672046 6 1 0 0.659066 -2.391925 0.510172 7 1 0 1.875417 2.206275 -0.551283 8 6 0 0.874748 -0.444566 1.558836 9 1 0 -0.141225 -0.487354 1.959765 10 1 0 1.520325 -0.848467 2.348919 11 6 0 1.310356 1.020002 1.253050 12 1 0 0.522866 1.734839 1.504888 13 1 0 2.165958 1.283071 1.890758 14 1 0 2.488273 -1.985019 -1.117629 15 6 0 -1.601896 -1.040320 -0.133730 16 8 0 -2.009546 0.191427 0.411131 17 6 0 -1.366668 1.209690 -0.251803 18 6 0 -0.367882 0.638619 -1.161324 19 6 0 -0.459414 -0.755375 -1.035652 20 1 0 -0.064347 1.180765 -2.044304 21 1 0 -0.205168 -1.476954 -1.797589 22 8 0 -2.119910 -2.074273 0.165559 23 8 0 -1.654200 2.369003 -0.032109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2070528 0.8566139 0.6602594 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.5168426661 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.36D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 0.023193 -0.002714 0.003873 Ang= 2.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.675891192 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0091 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 -0.003413986 0.003015165 -0.000974459 2 6 0.007575517 -0.002860512 -0.000567862 3 6 -0.000708145 -0.004155454 -0.001542570 4 6 0.000252382 0.003885470 0.003953318 5 1 0.000071177 -0.000002533 -0.000307585 6 1 -0.000452885 -0.000465130 0.002051488 7 1 -0.001704393 -0.000357395 0.000048518 8 6 0.002272937 -0.001080922 0.000292343 9 1 0.000645407 0.000391898 -0.000256968 10 1 0.000227061 -0.000495397 -0.000510782 11 6 -0.000816037 -0.000375951 -0.001206697 12 1 0.000018035 0.000400429 -0.000754137 13 1 0.000307614 0.000326459 -0.000226252 14 1 0.000078716 0.000158599 -0.000432181 15 6 -0.001794580 0.011968195 0.002753469 16 8 -0.000736665 -0.017286936 -0.006371009 17 6 -0.010597431 0.025554729 -0.000790628 18 6 0.005169363 -0.000159832 0.003674743 19 6 -0.003233415 -0.001846658 0.001546069 20 1 -0.000581417 0.000409698 0.000917944 21 1 0.000648661 -0.000349394 -0.001257503 22 8 -0.001446895 -0.008401991 -0.003340801 23 8 0.008218977 -0.008272537 0.003301543 ------------------------------------------------------------------- Cartesian Forces: Max 0.025554729 RMS 0.004975402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014572630 RMS 0.002007408 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04066 -0.00078 0.00389 0.00643 0.00831 Eigenvalues --- 0.01265 0.01342 0.01481 0.01860 0.02179 Eigenvalues --- 0.02263 0.02592 0.02691 0.03020 0.03342 Eigenvalues --- 0.03449 0.03559 0.03721 0.03799 0.04111 Eigenvalues --- 0.04181 0.04284 0.04555 0.04722 0.05852 Eigenvalues --- 0.06030 0.06191 0.06557 0.07509 0.08465 Eigenvalues --- 0.08621 0.10146 0.10308 0.10798 0.11039 Eigenvalues --- 0.11867 0.13727 0.16704 0.17700 0.20000 Eigenvalues --- 0.20182 0.21087 0.22783 0.24534 0.25016 Eigenvalues --- 0.26387 0.27726 0.33356 0.35174 0.38370 Eigenvalues --- 0.39022 0.39157 0.39216 0.39294 0.39406 Eigenvalues --- 0.39463 0.39588 0.39740 0.39876 0.51459 Eigenvalues --- 0.54209 0.61591 0.63827 Eigenvectors required to have negative eigenvalues: R10 R6 D5 D85 D32 1 -0.65677 -0.53554 0.13069 0.12360 -0.12174 D37 D2 D74 D69 D31 1 0.11663 0.11520 -0.10699 0.10683 -0.10378 RFO step: Lambda0=5.026151534D-06 Lambda=-5.19929675D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.05146448 RMS(Int)= 0.00152397 Iteration 2 RMS(Cart)= 0.00186553 RMS(Int)= 0.00045150 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00045150 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64273 -0.00427 0.00000 -0.01217 -0.01173 2.63100 R2 2.64592 -0.00003 0.00000 -0.00102 -0.00069 2.64523 R3 2.05569 -0.00004 0.00000 -0.00039 -0.00039 2.05530 R4 2.05508 -0.00027 0.00000 -0.00009 -0.00009 2.05499 R5 2.84949 0.00031 0.00000 0.00811 0.00785 2.85734 R6 4.53692 -0.00281 0.00000 -0.17595 -0.17588 4.36104 R7 2.63826 0.00367 0.00000 0.00678 0.00664 2.64491 R8 2.05628 -0.00023 0.00000 -0.00038 -0.00038 2.05590 R9 2.87873 -0.00299 0.00000 -0.00607 -0.00595 2.87277 R10 4.06106 0.00152 0.00000 0.15790 0.15780 4.21886 R11 2.05507 -0.00007 0.00000 -0.00006 -0.00006 2.05502 R12 2.06558 -0.00028 0.00000 -0.00163 -0.00163 2.06395 R13 2.07366 -0.00021 0.00000 -0.00045 -0.00045 2.07320 R14 2.94471 0.00058 0.00000 -0.00147 -0.00165 2.94307 R15 2.06539 0.00062 0.00000 0.00125 0.00125 2.06664 R16 2.07692 -0.00030 0.00000 -0.00135 -0.00135 2.07557 R17 2.65925 -0.00248 0.00000 -0.02319 -0.02373 2.63552 R18 2.80287 0.00272 0.00000 0.00117 0.00093 2.80380 R19 2.25739 0.00902 0.00000 0.01506 0.01506 2.27245 R20 2.59769 0.01457 0.00000 0.07262 0.07256 2.67025 R21 2.77148 0.00461 0.00000 0.02108 0.02155 2.79303 R22 2.29502 -0.01199 0.00000 -0.02748 -0.02748 2.26754 R23 2.65060 0.00196 0.00000 0.00303 0.00312 2.65372 R24 2.04030 0.00000 0.00000 0.00052 0.00052 2.04082 R25 2.04044 0.00072 0.00000 0.00272 0.00272 2.04315 A1 2.07707 0.00052 0.00000 -0.00681 -0.00671 2.07037 A2 2.09401 -0.00033 0.00000 0.00504 0.00500 2.09900 A3 2.08989 -0.00018 0.00000 0.00261 0.00259 2.09247 A4 2.07226 -0.00026 0.00000 0.00377 0.00391 2.07617 A5 2.08237 0.00038 0.00000 -0.00676 -0.00813 2.07423 A6 1.65058 0.00238 0.00000 0.04170 0.04235 1.69293 A7 2.05469 -0.00017 0.00000 -0.01082 -0.01034 2.04435 A8 1.74701 -0.00054 0.00000 -0.02679 -0.02707 1.71994 A9 1.67504 -0.00171 0.00000 0.01893 0.01868 1.69373 A10 2.08206 0.00103 0.00000 0.01183 0.01165 2.09371 A11 2.07118 -0.00083 0.00000 0.01263 0.01112 2.08230 A12 1.64811 0.00100 0.00000 -0.00456 -0.00473 1.64338 A13 2.01804 -0.00030 0.00000 -0.01677 -0.01530 2.00274 A14 1.68147 0.00128 0.00000 0.06425 0.06352 1.74499 A15 1.82856 -0.00200 0.00000 -0.07345 -0.07300 1.75556 A16 2.05312 -0.00013 0.00000 0.00679 0.00636 2.05947 A17 2.09666 0.00000 0.00000 -0.00355 -0.00331 2.09335 A18 2.10288 0.00005 0.00000 -0.00638 -0.00623 2.09665 A19 1.94252 -0.00059 0.00000 -0.01285 -0.01234 1.93018 A20 1.84559 -0.00013 0.00000 0.01524 0.01561 1.86119 A21 1.97700 0.00032 0.00000 0.00110 -0.00044 1.97656 A22 1.84245 0.00012 0.00000 -0.00664 -0.00679 1.83566 A23 1.94830 0.00023 0.00000 -0.00185 -0.00134 1.94696 A24 1.89945 0.00003 0.00000 0.00600 0.00620 1.90565 A25 1.95564 0.00008 0.00000 -0.00392 -0.00571 1.94993 A26 1.93356 -0.00019 0.00000 -0.00017 0.00040 1.93396 A27 1.87109 -0.00035 0.00000 -0.00411 -0.00361 1.86747 A28 1.94774 0.00051 0.00000 0.00346 0.00418 1.95192 A29 1.90575 -0.00024 0.00000 -0.00427 -0.00399 1.90176 A30 1.84488 0.00015 0.00000 0.00936 0.00910 1.85398 A31 1.86547 0.00289 0.00000 0.01862 0.01827 1.88374 A32 2.13530 -0.00319 0.00000 -0.01061 -0.01043 2.12487 A33 2.28189 0.00031 0.00000 -0.00797 -0.00780 2.27409 A34 1.90306 -0.00141 0.00000 -0.00497 -0.00531 1.89774 A35 1.90618 -0.00273 0.00000 -0.01710 -0.01647 1.88972 A36 2.10499 0.00335 0.00000 0.00940 0.00899 2.11398 A37 2.27197 -0.00062 0.00000 0.00788 0.00747 2.27944 A38 1.83127 0.00023 0.00000 0.04730 0.04674 1.87800 A39 1.82356 0.00002 0.00000 0.03210 0.03133 1.85489 A40 1.54161 -0.00064 0.00000 -0.03071 -0.03022 1.51139 A41 1.86187 0.00078 0.00000 0.00424 0.00303 1.86490 A42 2.09799 -0.00119 0.00000 -0.03271 -0.03232 2.06567 A43 2.20267 0.00060 0.00000 0.00552 0.00540 2.20808 A44 1.65468 0.00109 0.00000 0.04607 0.04609 1.70077 A45 1.87871 -0.00007 0.00000 -0.03109 -0.03148 1.84723 A46 1.67317 -0.00012 0.00000 0.00427 0.00424 1.67741 A47 1.87096 0.00053 0.00000 0.00505 0.00581 1.87678 A48 2.07384 -0.00007 0.00000 -0.00431 -0.00493 2.06891 A49 2.19638 -0.00085 0.00000 -0.00839 -0.00865 2.18773 D1 -2.93729 -0.00064 0.00000 -0.03289 -0.03330 -2.97059 D2 0.61655 -0.00046 0.00000 0.00630 0.00599 0.62254 D3 -1.11960 0.00007 0.00000 -0.03876 -0.03884 -1.15844 D4 -0.02113 -0.00058 0.00000 -0.02837 -0.02853 -0.04966 D5 -2.75048 -0.00040 0.00000 0.01083 0.01076 -2.73972 D6 1.79655 0.00013 0.00000 -0.03423 -0.03407 1.76248 D7 0.05656 0.00003 0.00000 0.02404 0.02417 0.08073 D8 2.93657 -0.00030 0.00000 0.00993 0.01019 2.94676 D9 -2.86014 -0.00001 0.00000 0.01920 0.01909 -2.84105 D10 0.01987 -0.00034 0.00000 0.00509 0.00511 0.02499 D11 -0.62698 0.00012 0.00000 -0.08377 -0.08357 -0.71055 D12 -2.81467 -0.00047 0.00000 -0.08524 -0.08509 -2.89976 D13 1.46361 -0.00036 0.00000 -0.09397 -0.09407 1.36954 D14 2.92275 0.00031 0.00000 -0.04836 -0.04832 2.87444 D15 0.73506 -0.00027 0.00000 -0.04983 -0.04983 0.68524 D16 -1.26984 -0.00016 0.00000 -0.05856 -0.05881 -1.32865 D17 1.09503 0.00196 0.00000 -0.02553 -0.02505 1.06997 D18 -1.09266 0.00137 0.00000 -0.02700 -0.02657 -1.11923 D19 -3.09757 0.00148 0.00000 -0.03573 -0.03555 -3.13312 D20 2.73773 0.00163 0.00000 0.01897 0.01999 2.75772 D21 0.78191 0.00067 0.00000 -0.01660 -0.01684 0.76507 D22 -1.43585 0.00023 0.00000 -0.01820 -0.01787 -1.45372 D23 -1.44635 0.00185 0.00000 0.02815 0.02884 -1.41751 D24 2.88101 0.00089 0.00000 -0.00742 -0.00799 2.87302 D25 0.66325 0.00046 0.00000 -0.00902 -0.00902 0.65423 D26 0.64085 0.00111 0.00000 0.01597 0.01679 0.65764 D27 -1.31498 0.00015 0.00000 -0.01960 -0.02004 -1.33502 D28 2.75045 -0.00029 0.00000 -0.02120 -0.02107 2.72938 D29 2.98296 0.00057 0.00000 0.00695 0.00697 2.98993 D30 0.10393 0.00090 0.00000 0.02066 0.02052 0.12444 D31 -0.67024 0.00029 0.00000 0.01841 0.01885 -0.65139 D32 2.73391 0.00062 0.00000 0.03212 0.03240 2.76631 D33 1.24085 -0.00168 0.00000 -0.06700 -0.06664 1.17421 D34 -1.63819 -0.00134 0.00000 -0.05329 -0.05310 -1.69128 D35 2.80402 -0.00050 0.00000 -0.10863 -0.10874 2.69529 D36 -1.48687 -0.00071 0.00000 -0.11422 -0.11419 -1.60106 D37 0.59179 -0.00058 0.00000 -0.09637 -0.09651 0.49528 D38 -0.83090 -0.00038 0.00000 -0.08976 -0.09019 -0.92108 D39 1.16139 -0.00060 0.00000 -0.09535 -0.09564 1.06575 D40 -3.04313 -0.00046 0.00000 -0.07750 -0.07796 -3.12109 D41 0.99582 -0.00012 0.00000 -0.06221 -0.06199 0.93382 D42 2.98810 -0.00034 0.00000 -0.06780 -0.06745 2.92066 D43 -1.21641 -0.00020 0.00000 -0.04995 -0.04976 -1.26618 D44 3.09635 0.00159 0.00000 -0.00235 -0.00206 3.09429 D45 -1.27113 0.00255 0.00000 0.01368 0.01367 -1.25747 D46 1.00775 0.00149 0.00000 -0.00628 -0.00620 1.00155 D47 0.99921 0.00017 0.00000 -0.02350 -0.02399 0.97523 D48 2.91491 0.00113 0.00000 -0.00748 -0.00826 2.90665 D49 -1.08939 0.00007 0.00000 -0.02743 -0.02813 -1.11752 D50 -1.07145 0.00056 0.00000 -0.00890 -0.00812 -1.07957 D51 0.84425 0.00152 0.00000 0.00712 0.00761 0.85185 D52 3.12313 0.00047 0.00000 -0.01283 -0.01226 3.11087 D53 0.03873 -0.00051 0.00000 0.11550 0.11551 0.15423 D54 2.21860 -0.00031 0.00000 0.11494 0.11488 2.33348 D55 -2.03148 0.00003 0.00000 0.12580 0.12603 -1.90545 D56 -2.17045 -0.00016 0.00000 0.13360 0.13365 -2.03680 D57 0.00943 0.00004 0.00000 0.13304 0.13302 0.14245 D58 2.04253 0.00038 0.00000 0.14390 0.14417 2.18670 D59 2.08613 -0.00045 0.00000 0.13910 0.13893 2.22506 D60 -2.01718 -0.00025 0.00000 0.13854 0.13830 -1.87888 D61 0.01593 0.00009 0.00000 0.14941 0.14945 0.16537 D62 0.17638 -0.00046 0.00000 -0.03003 -0.03008 0.14629 D63 -2.99673 -0.00035 0.00000 -0.02902 -0.02886 -3.02559 D64 1.76072 0.00008 0.00000 0.00870 0.00907 1.76980 D65 -0.16167 -0.00034 0.00000 0.02422 0.02442 -0.13725 D66 -2.78760 0.00055 0.00000 0.03920 0.03948 -2.74812 D67 -1.34573 0.00005 0.00000 0.00757 0.00770 -1.33802 D68 3.01506 -0.00038 0.00000 0.02309 0.02306 3.03812 D69 0.38913 0.00052 0.00000 0.03807 0.03811 0.42725 D70 -0.12577 0.00089 0.00000 0.02403 0.02390 -0.10187 D71 3.02522 0.00040 0.00000 0.00492 0.00500 3.03021 D72 -1.90752 -0.00125 0.00000 -0.06397 -0.06415 -1.97167 D73 0.02088 -0.00082 0.00000 -0.00660 -0.00659 0.01429 D74 2.68437 -0.00022 0.00000 -0.04512 -0.04425 2.64012 D75 1.22349 -0.00067 0.00000 -0.04245 -0.04285 1.18064 D76 -3.13130 -0.00025 0.00000 0.01492 0.01472 -3.11658 D77 -0.46781 0.00036 0.00000 -0.02360 -0.02294 -0.49075 D78 0.25726 -0.00057 0.00000 0.01297 0.01351 0.27078 D79 2.01970 0.00083 0.00000 0.05455 0.05488 2.07458 D80 -1.68398 0.00020 0.00000 0.04023 0.04041 -1.64357 D81 -1.67650 -0.00114 0.00000 -0.05483 -0.05433 -1.73082 D82 0.08594 0.00026 0.00000 -0.01325 -0.01296 0.07298 D83 2.66544 -0.00037 0.00000 -0.02757 -0.02743 2.63801 D84 1.98037 -0.00116 0.00000 0.00033 0.00088 1.98124 D85 -2.54038 0.00024 0.00000 0.04192 0.04225 -2.49814 D86 0.03912 -0.00039 0.00000 0.02759 0.02778 0.06689 Item Value Threshold Converged? Maximum Force 0.014573 0.000450 NO RMS Force 0.002007 0.000300 NO Maximum Displacement 0.248572 0.001800 NO RMS Displacement 0.051302 0.001200 NO Predicted change in Energy=-3.025382D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495832 0.257332 2.654530 2 6 0 0.338043 0.855190 2.164137 3 6 0 0.672536 -1.823720 1.788917 4 6 0 1.649226 -1.126420 2.509192 5 1 0 2.345230 0.868668 2.950680 6 1 0 0.828430 -2.869969 1.534632 7 1 0 0.281163 1.940514 2.126881 8 6 0 -0.784690 -1.410720 1.919105 9 1 0 -1.345521 -1.694037 1.025744 10 1 0 -1.211194 -2.014785 2.729543 11 6 0 -0.968134 0.098936 2.254951 12 1 0 -1.731763 0.565624 1.626401 13 1 0 -1.322757 0.193748 3.290141 14 1 0 2.610905 -1.590483 2.715125 15 6 0 0.234258 -1.618016 -1.005686 16 8 0 -0.857131 -0.785821 -1.253469 17 6 0 -0.556766 0.510310 -0.777556 18 6 0 0.741250 0.455944 -0.072780 19 6 0 1.196710 -0.869553 -0.160180 20 1 0 1.352976 1.345766 -0.055183 21 1 0 2.233630 -1.175758 -0.163002 22 8 0 0.277331 -2.745626 -1.421278 23 8 0 -1.298201 1.432092 -0.978618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392263 0.000000 3 C 2.399559 2.725663 0.000000 4 C 1.399794 2.401051 1.399624 0.000000 5 H 1.087618 2.155837 3.375878 2.158635 0.000000 6 H 3.388157 3.809667 1.087934 2.159499 4.275895 7 H 2.141713 1.087452 3.799586 3.379918 2.467361 8 C 2.919594 2.540653 1.520206 2.520511 4.007013 9 H 3.812358 3.260197 2.161436 3.389885 4.888198 10 H 3.534987 3.310073 2.114172 3.003290 4.583815 11 C 2.501175 1.512040 2.570135 2.901156 3.472017 12 H 3.401391 2.158033 3.393528 3.882450 4.297374 13 H 2.890067 2.112734 3.210147 3.344459 3.744980 14 H 2.159047 3.383905 2.160911 1.087469 2.484652 15 C 4.301822 4.021852 2.836230 3.820755 5.127633 16 O 4.679429 3.975096 3.559947 4.533812 5.537807 17 C 4.007040 3.094056 3.680443 4.283457 4.738117 18 C 2.836733 2.307763 2.944062 3.161467 3.447376 19 C 3.046627 3.019023 2.232526 2.719614 3.744057 20 H 2.923635 2.489204 3.729523 3.574281 3.201157 21 H 3.246010 3.624028 2.582025 2.735797 3.726546 22 O 5.207179 5.081807 3.363249 4.466824 6.037660 23 O 4.731431 3.589849 4.705673 5.234322 5.388081 6 7 8 9 10 6 H 0.000000 7 H 4.877603 0.000000 8 C 2.208932 3.522781 0.000000 9 H 2.523459 4.131412 1.092197 0.000000 10 H 2.513805 4.270214 1.097091 1.738923 0.000000 11 C 3.544135 2.229025 1.557403 2.206383 2.179939 12 H 4.285593 2.488509 2.211008 2.369818 2.854194 13 H 4.134704 2.641387 2.177975 2.948177 2.281302 14 H 2.491558 4.271027 3.492281 4.303259 3.845605 15 C 2.893724 4.741130 3.104131 2.574526 4.024759 16 O 3.867594 4.489475 3.234342 2.501637 4.183311 17 C 4.323340 3.344154 3.318778 2.955194 4.370827 18 C 3.695005 2.693351 3.127384 3.191204 4.215394 19 C 2.647580 3.737025 2.922711 2.923889 3.931928 20 H 4.535976 2.502782 4.008197 4.206030 5.061914 21 H 2.779730 4.332072 3.674321 3.806843 4.575761 22 O 3.009414 5.877871 3.750736 3.118878 4.469804 23 O 5.417260 3.520939 4.091708 3.713810 5.063496 11 12 13 14 15 11 C 0.000000 12 H 1.093619 0.000000 13 H 1.098347 1.753171 0.000000 14 H 3.984396 4.969193 4.357501 0.000000 15 C 3.876264 3.944794 4.915375 4.415160 0.000000 16 O 3.619962 3.299248 4.671269 5.331461 1.394658 17 C 3.087807 2.676320 4.151279 5.162005 2.282002 18 C 2.909944 3.002505 3.954505 3.931397 2.329949 19 C 3.384875 3.718543 4.402618 3.284367 1.483708 20 H 3.504120 3.598884 4.435977 4.228303 3.307413 21 H 4.209826 4.686013 5.142726 2.932225 2.214316 22 O 4.812211 4.928406 5.779072 4.887714 1.202530 23 O 3.513149 2.779364 4.444818 6.169343 3.413549 16 17 18 19 20 16 O 0.000000 17 C 1.413035 0.000000 18 C 2.343251 1.478010 0.000000 19 C 2.328208 2.315136 1.404288 0.000000 20 H 3.296077 2.206111 1.079954 2.223304 0.000000 21 H 3.300601 3.317652 2.213095 1.081190 2.673062 22 O 2.270682 3.422166 3.504814 2.440343 4.445528 23 O 2.277987 1.199930 2.435727 3.491703 2.808722 21 22 23 21 H 0.000000 22 O 2.806216 0.000000 23 O 4.465416 4.486823 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 2.437162 0.171009 -0.842839 2 6 0 1.713060 1.187110 -0.225092 3 6 0 1.126579 -1.396502 0.415400 4 6 0 2.174776 -1.155282 -0.480169 5 1 0 3.035382 0.383190 -1.726029 6 1 0 0.802310 -2.416544 0.610240 7 1 0 1.793176 2.200459 -0.611429 8 6 0 0.884532 -0.422655 1.557355 9 1 0 -0.159247 -0.457360 1.877066 10 1 0 1.459911 -0.794235 2.414372 11 6 0 1.334738 1.032014 1.230614 12 1 0 0.575878 1.766297 1.515156 13 1 0 2.229152 1.270141 1.821955 14 1 0 2.588714 -1.970863 -1.068448 15 6 0 -1.630306 -1.047130 -0.151811 16 8 0 -2.076360 0.157158 0.392063 17 6 0 -1.380821 1.219943 -0.227116 18 6 0 -0.346898 0.643739 -1.112273 19 6 0 -0.460908 -0.752612 -1.016194 20 1 0 -0.047522 1.205507 -1.984679 21 1 0 -0.204785 -1.456253 -1.796105 22 8 0 -2.150008 -2.096273 0.122575 23 8 0 -1.671689 2.363097 -0.007058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2098561 0.8400872 0.6473077 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.1194907726 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.61D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000054 -0.000231 -0.003890 Ang= 0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.677116881 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0092 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 -0.000154357 0.000011066 0.000851518 2 6 -0.000710564 0.001431527 -0.002800383 3 6 -0.001212180 0.000774298 0.000841590 4 6 -0.000133932 0.000127935 -0.002173043 5 1 0.000136654 -0.000180032 0.000085586 6 1 0.001990878 0.000568951 -0.000627102 7 1 -0.001210254 -0.000129920 0.000777312 8 6 0.000605074 -0.000098686 -0.000348940 9 1 -0.000543619 -0.000078038 -0.000471168 10 1 0.000376778 -0.000108998 0.000341585 11 6 0.000705799 -0.001526517 0.000128359 12 1 0.000185002 -0.000563237 -0.000330623 13 1 -0.000245569 0.000873167 -0.000090410 14 1 0.000016007 -0.000140146 0.000016046 15 6 -0.001229696 -0.000429432 0.001602214 16 8 0.000454670 0.003796139 0.000868255 17 6 0.000917346 -0.003890921 -0.001018330 18 6 0.002826045 -0.001047527 0.001852301 19 6 -0.001300560 -0.000640397 -0.000289683 20 1 0.000886350 -0.000453445 -0.000470227 21 1 -0.000506193 -0.000870402 0.000873822 22 8 0.000348133 0.000757829 0.000160728 23 8 -0.002201812 0.001816787 0.000220596 ------------------------------------------------------------------- Cartesian Forces: Max 0.003890921 RMS 0.001168510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003325117 RMS 0.000607948 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04063 0.00031 0.00294 0.00653 0.00827 Eigenvalues --- 0.01276 0.01356 0.01484 0.01867 0.02267 Eigenvalues --- 0.02290 0.02614 0.02706 0.03072 0.03388 Eigenvalues --- 0.03513 0.03586 0.03739 0.03885 0.04121 Eigenvalues --- 0.04192 0.04337 0.04600 0.04751 0.05854 Eigenvalues --- 0.06050 0.06202 0.06567 0.07532 0.08499 Eigenvalues --- 0.08656 0.10218 0.10343 0.10878 0.11051 Eigenvalues --- 0.12014 0.13757 0.16790 0.17941 0.20076 Eigenvalues --- 0.20255 0.21153 0.22864 0.24578 0.25111 Eigenvalues --- 0.26564 0.27747 0.33549 0.35359 0.38371 Eigenvalues --- 0.39023 0.39157 0.39217 0.39295 0.39412 Eigenvalues --- 0.39464 0.39590 0.39742 0.39883 0.51598 Eigenvalues --- 0.54274 0.61838 0.63831 Eigenvectors required to have negative eigenvalues: R10 R6 D5 D85 D32 1 -0.63791 -0.55407 0.13103 0.12871 -0.11976 D2 D69 D74 D37 D31 1 0.11560 0.11039 -0.11005 0.10520 -0.10319 RFO step: Lambda0=1.182285801D-04 Lambda=-2.66369339D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08592771 RMS(Int)= 0.00265160 Iteration 2 RMS(Cart)= 0.00351553 RMS(Int)= 0.00087929 Iteration 3 RMS(Cart)= 0.00000425 RMS(Int)= 0.00087928 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63100 0.00057 0.00000 -0.00144 -0.00157 2.62942 R2 2.64523 0.00022 0.00000 0.00726 0.00723 2.65246 R3 2.05530 0.00002 0.00000 0.00029 0.00029 2.05559 R4 2.05499 -0.00010 0.00000 -0.00027 -0.00027 2.05472 R5 2.85734 -0.00001 0.00000 0.00703 0.00725 2.86459 R6 4.36104 -0.00148 0.00000 -0.01599 -0.01599 4.34505 R7 2.64491 -0.00112 0.00000 -0.01222 -0.01211 2.63279 R8 2.05590 -0.00011 0.00000 -0.00065 -0.00065 2.05524 R9 2.87277 -0.00068 0.00000 -0.01307 -0.01295 2.85983 R10 4.21886 -0.00237 0.00000 0.08976 0.08951 4.30837 R11 2.05502 0.00008 0.00000 0.00033 0.00033 2.05534 R12 2.06395 0.00069 0.00000 0.00223 0.00223 2.06618 R13 2.07320 0.00016 0.00000 0.00139 0.00139 2.07459 R14 2.94307 -0.00032 0.00000 -0.00249 -0.00206 2.94101 R15 2.06664 -0.00018 0.00000 -0.00028 -0.00028 2.06636 R16 2.07557 0.00007 0.00000 -0.00033 -0.00033 2.07525 R17 2.63552 0.00071 0.00000 0.01410 0.01430 2.64983 R18 2.80380 -0.00067 0.00000 -0.00925 -0.00928 2.79452 R19 2.27245 -0.00076 0.00000 -0.00164 -0.00164 2.27081 R20 2.67025 -0.00333 0.00000 -0.02897 -0.02884 2.64141 R21 2.79303 0.00036 0.00000 0.00582 0.00572 2.79875 R22 2.26754 0.00273 0.00000 0.00709 0.00709 2.27463 R23 2.65372 -0.00120 0.00000 -0.00932 -0.00990 2.64382 R24 2.04082 0.00013 0.00000 0.00031 0.00031 2.04112 R25 2.04315 -0.00024 0.00000 -0.00205 -0.00205 2.04110 A1 2.07037 -0.00008 0.00000 0.00063 0.00000 2.07037 A2 2.09900 0.00020 0.00000 0.00147 0.00171 2.10072 A3 2.09247 -0.00019 0.00000 -0.00625 -0.00619 2.08628 A4 2.07617 0.00028 0.00000 0.00836 0.00825 2.08443 A5 2.07423 -0.00039 0.00000 -0.00493 -0.00460 2.06964 A6 1.69293 -0.00044 0.00000 -0.02914 -0.02969 1.66324 A7 2.04435 0.00006 0.00000 -0.00667 -0.00676 2.03759 A8 1.71994 0.00046 0.00000 0.00327 0.00471 1.72466 A9 1.69373 0.00009 0.00000 0.03369 0.03257 1.72630 A10 2.09371 -0.00037 0.00000 -0.00967 -0.01045 2.08326 A11 2.08230 0.00031 0.00000 0.01142 0.01148 2.09378 A12 1.64338 -0.00014 0.00000 -0.00670 -0.00745 1.63593 A13 2.00274 0.00034 0.00000 0.02163 0.02119 2.02393 A14 1.74499 -0.00033 0.00000 -0.02347 -0.02181 1.72319 A15 1.75556 -0.00011 0.00000 -0.01963 -0.02072 1.73485 A16 2.05947 0.00010 0.00000 0.00958 0.00912 2.06860 A17 2.09335 0.00003 0.00000 -0.00409 -0.00408 2.08927 A18 2.09665 -0.00005 0.00000 -0.00212 -0.00194 2.09471 A19 1.93018 0.00014 0.00000 0.00171 0.00177 1.93195 A20 1.86119 -0.00030 0.00000 0.00262 0.00281 1.86400 A21 1.97656 0.00014 0.00000 -0.00403 -0.00441 1.97215 A22 1.83566 0.00011 0.00000 -0.00042 -0.00049 1.83517 A23 1.94696 -0.00033 0.00000 -0.00311 -0.00354 1.94342 A24 1.90565 0.00024 0.00000 0.00386 0.00455 1.91020 A25 1.94993 0.00006 0.00000 0.01626 0.01556 1.96549 A26 1.93396 0.00028 0.00000 0.00202 0.00234 1.93630 A27 1.86747 -0.00038 0.00000 -0.01160 -0.01155 1.85593 A28 1.95192 -0.00038 0.00000 -0.00577 -0.00621 1.94570 A29 1.90176 0.00045 0.00000 0.00492 0.00578 1.90753 A30 1.85398 -0.00004 0.00000 -0.00730 -0.00742 1.84656 A31 1.88374 -0.00016 0.00000 0.00080 0.00049 1.88423 A32 2.12487 0.00041 0.00000 -0.00388 -0.00378 2.12108 A33 2.27409 -0.00024 0.00000 0.00345 0.00359 2.27768 A34 1.89774 0.00030 0.00000 0.00170 0.00186 1.89960 A35 1.88972 0.00001 0.00000 -0.00014 -0.00063 1.88909 A36 2.11398 -0.00018 0.00000 0.00512 0.00515 2.11913 A37 2.27944 0.00017 0.00000 -0.00471 -0.00465 2.27479 A38 1.87800 -0.00128 0.00000 -0.09454 -0.09285 1.78515 A39 1.85489 0.00013 0.00000 0.02332 0.01896 1.87386 A40 1.51139 0.00065 0.00000 0.04092 0.04259 1.55398 A41 1.86490 0.00030 0.00000 0.00425 0.00459 1.86949 A42 2.06567 -0.00010 0.00000 0.00577 0.00604 2.07171 A43 2.20808 -0.00002 0.00000 0.00152 0.00085 2.20892 A44 1.70077 -0.00045 0.00000 0.00784 0.00988 1.71065 A45 1.84723 0.00059 0.00000 0.00970 0.00588 1.85311 A46 1.67741 -0.00056 0.00000 -0.05635 -0.05491 1.62250 A47 1.87678 -0.00044 0.00000 -0.00253 -0.00273 1.87404 A48 2.06891 0.00073 0.00000 0.01552 0.01484 2.08374 A49 2.18773 -0.00002 0.00000 0.01273 0.01286 2.20060 D1 -2.97059 0.00015 0.00000 -0.01015 -0.00960 -2.98019 D2 0.62254 0.00024 0.00000 -0.00066 -0.00044 0.62211 D3 -1.15844 0.00050 0.00000 -0.02161 -0.01989 -1.17833 D4 -0.04966 -0.00025 0.00000 -0.03208 -0.03217 -0.08183 D5 -2.73972 -0.00015 0.00000 -0.02259 -0.02300 -2.76272 D6 1.76248 0.00010 0.00000 -0.04354 -0.04245 1.72003 D7 0.08073 -0.00070 0.00000 -0.04462 -0.04446 0.03627 D8 2.94676 -0.00039 0.00000 -0.03148 -0.03201 2.91474 D9 -2.84105 -0.00036 0.00000 -0.02377 -0.02310 -2.86415 D10 0.02499 -0.00005 0.00000 -0.01063 -0.01066 0.01433 D11 -0.71055 0.00024 0.00000 0.03683 0.03648 -0.67407 D12 -2.89976 0.00047 0.00000 0.03068 0.03104 -2.86871 D13 1.36954 0.00059 0.00000 0.04487 0.04512 1.41466 D14 2.87444 0.00027 0.00000 0.04231 0.04157 2.91601 D15 0.68524 0.00051 0.00000 0.03616 0.03613 0.72137 D16 -1.32865 0.00062 0.00000 0.05034 0.05020 -1.27845 D17 1.06997 -0.00032 0.00000 0.02147 0.01976 1.08973 D18 -1.11923 -0.00009 0.00000 0.01532 0.01432 -1.10491 D19 -3.13312 0.00003 0.00000 0.02951 0.02839 -3.10473 D20 2.75772 0.00042 0.00000 0.10296 0.10288 2.86060 D21 0.76507 0.00060 0.00000 0.13065 0.13103 0.89610 D22 -1.45372 0.00039 0.00000 0.11250 0.11160 -1.34212 D23 -1.41751 0.00071 0.00000 0.10517 0.10525 -1.31227 D24 2.87302 0.00089 0.00000 0.13286 0.13340 3.00642 D25 0.65423 0.00068 0.00000 0.11471 0.11397 0.76819 D26 0.65764 0.00090 0.00000 0.10708 0.10758 0.76521 D27 -1.33502 0.00108 0.00000 0.13476 0.13573 -1.19929 D28 2.72938 0.00087 0.00000 0.11661 0.11630 2.84567 D29 2.98993 -0.00026 0.00000 -0.01909 -0.01946 2.97047 D30 0.12444 -0.00059 0.00000 -0.03193 -0.03160 0.09284 D31 -0.65139 0.00044 0.00000 0.03912 0.03893 -0.61246 D32 2.76631 0.00011 0.00000 0.02628 0.02679 2.79309 D33 1.17421 0.00030 0.00000 0.01470 0.01263 1.18684 D34 -1.69128 -0.00003 0.00000 0.00186 0.00049 -1.69079 D35 2.69529 -0.00014 0.00000 -0.00602 -0.00679 2.68850 D36 -1.60106 -0.00010 0.00000 -0.00425 -0.00496 -1.60602 D37 0.49528 0.00008 0.00000 -0.00011 -0.00006 0.49522 D38 -0.92108 0.00033 0.00000 0.04079 0.04107 -0.88001 D39 1.06575 0.00036 0.00000 0.04255 0.04290 1.10865 D40 -3.12109 0.00054 0.00000 0.04670 0.04779 -3.07329 D41 0.93382 0.00000 0.00000 0.01044 0.01144 0.94526 D42 2.92066 0.00004 0.00000 0.01221 0.01327 2.93393 D43 -1.26618 0.00022 0.00000 0.01636 0.01816 -1.24801 D44 3.09429 0.00089 0.00000 0.11971 0.11973 -3.06916 D45 -1.25747 0.00040 0.00000 0.12216 0.12183 -1.13563 D46 1.00155 0.00035 0.00000 0.11416 0.11400 1.11555 D47 0.97523 0.00137 0.00000 0.13590 0.13613 1.11136 D48 2.90665 0.00089 0.00000 0.13835 0.13823 3.04488 D49 -1.11752 0.00083 0.00000 0.13035 0.13040 -0.98712 D50 -1.07957 0.00115 0.00000 0.12593 0.12588 -0.95369 D51 0.85185 0.00066 0.00000 0.12838 0.12798 0.97984 D52 3.11087 0.00061 0.00000 0.12038 0.12015 -3.05217 D53 0.15423 -0.00012 0.00000 -0.03126 -0.03142 0.12282 D54 2.33348 0.00001 0.00000 -0.02055 -0.02112 2.31236 D55 -1.90545 0.00002 0.00000 -0.02985 -0.03031 -1.93576 D56 -2.03680 -0.00016 0.00000 -0.02785 -0.02748 -2.06428 D57 0.14245 -0.00003 0.00000 -0.01714 -0.01718 0.12526 D58 2.18670 -0.00001 0.00000 -0.02644 -0.02637 2.16033 D59 2.22506 -0.00025 0.00000 -0.02788 -0.02758 2.19747 D60 -1.87888 -0.00012 0.00000 -0.01717 -0.01729 -1.89617 D61 0.16537 -0.00011 0.00000 -0.02647 -0.02647 0.13890 D62 0.14629 -0.00009 0.00000 -0.01989 -0.02075 0.12555 D63 -3.02559 0.00009 0.00000 -0.00839 -0.00974 -3.03533 D64 1.76980 0.00044 0.00000 0.04597 0.04312 1.81292 D65 -0.13725 0.00008 0.00000 0.03317 0.03371 -0.10354 D66 -2.74812 -0.00030 0.00000 -0.01132 -0.01171 -2.75983 D67 -1.33802 0.00022 0.00000 0.03332 0.03097 -1.30706 D68 3.03812 -0.00014 0.00000 0.02051 0.02155 3.05967 D69 0.42725 -0.00052 0.00000 -0.02397 -0.02386 0.40338 D70 -0.10187 0.00018 0.00000 0.00124 0.00199 -0.09988 D71 3.03021 0.00054 0.00000 0.02818 0.02934 3.05956 D72 -1.97167 0.00015 0.00000 0.03539 0.03761 -1.93406 D73 0.01429 -0.00015 0.00000 0.01972 0.01940 0.03369 D74 2.64012 0.00015 0.00000 0.03860 0.03847 2.67859 D75 1.18064 -0.00025 0.00000 0.00493 0.00690 1.18755 D76 -3.11658 -0.00055 0.00000 -0.01074 -0.01130 -3.12788 D77 -0.49075 -0.00025 0.00000 0.00814 0.00777 -0.48299 D78 0.27078 -0.00073 0.00000 -0.13759 -0.13840 0.13237 D79 2.07458 -0.00116 0.00000 -0.12601 -0.12612 1.94846 D80 -1.64357 -0.00047 0.00000 -0.07711 -0.07655 -1.72012 D81 -1.73082 0.00053 0.00000 -0.04249 -0.04335 -1.77418 D82 0.07298 0.00010 0.00000 -0.03091 -0.03107 0.04191 D83 2.63801 0.00079 0.00000 0.01799 0.01850 2.65652 D84 1.98124 0.00022 0.00000 -0.06514 -0.06652 1.91472 D85 -2.49814 -0.00021 0.00000 -0.05356 -0.05424 -2.55238 D86 0.06689 0.00048 0.00000 -0.00465 -0.00467 0.06223 Item Value Threshold Converged? Maximum Force 0.003325 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.407998 0.001800 NO RMS Displacement 0.086164 0.001200 NO Predicted change in Energy=-1.794854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457222 0.297166 2.640316 2 6 0 0.288421 0.845556 2.121422 3 6 0 0.711419 -1.842361 1.837249 4 6 0 1.664701 -1.085362 2.514928 5 1 0 2.286942 0.940238 2.925401 6 1 0 0.930080 -2.878947 1.591234 7 1 0 0.180538 1.926470 2.074203 8 6 0 -0.754500 -1.481348 1.942097 9 1 0 -1.300969 -1.824427 1.059410 10 1 0 -1.165454 -2.062667 2.777804 11 6 0 -0.990218 0.035169 2.200419 12 1 0 -1.752646 0.441736 1.530277 13 1 0 -1.381311 0.173548 3.217219 14 1 0 2.648417 -1.503231 2.716553 15 6 0 0.132286 -1.574194 -0.976537 16 8 0 -0.894489 -0.648098 -1.209603 17 6 0 -0.481091 0.607784 -0.756135 18 6 0 0.826224 0.448661 -0.078584 19 6 0 1.183316 -0.899906 -0.184382 20 1 0 1.500163 1.292143 -0.047028 21 1 0 2.189448 -1.292591 -0.195546 22 8 0 0.061427 -2.704977 -1.376913 23 8 0 -1.158569 1.588855 -0.921579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391431 0.000000 3 C 2.403896 2.735796 0.000000 4 C 1.403622 2.403631 1.393214 0.000000 5 H 1.087773 2.156254 3.377751 2.158408 0.000000 6 H 3.386169 3.816379 1.087587 2.147050 4.266995 7 H 2.145936 1.087311 3.813407 3.386461 2.476718 8 C 2.922728 2.556232 1.513355 2.517434 4.010154 9 H 3.822047 3.283724 2.157559 3.385256 4.898816 10 H 3.530743 3.316979 2.110884 3.005663 4.578019 11 C 2.500423 1.515877 2.559800 2.898810 3.476280 12 H 3.399462 2.162979 3.373862 3.870378 4.302690 13 H 2.899201 2.107218 3.216788 3.369905 3.758862 14 H 2.160136 3.382390 2.154100 1.087641 2.478875 15 C 4.282414 3.934072 2.885256 3.844163 5.117620 16 O 4.609332 3.837448 3.645341 4.540131 5.453675 17 C 3.922936 2.988147 3.761773 4.262749 4.618034 18 C 2.795269 2.299301 2.988708 3.127711 3.376280 19 C 3.080085 3.027244 2.279890 2.748163 3.778209 20 H 2.865944 2.523873 3.741354 3.499031 3.094865 21 H 3.332505 3.681564 2.572755 2.768569 3.838664 22 O 5.205692 4.989605 3.390786 4.509996 6.062211 23 O 4.604120 3.450526 4.783433 5.189593 5.204950 6 7 8 9 10 6 H 0.000000 7 H 4.887444 0.000000 8 C 2.216799 3.536237 0.000000 9 H 2.524367 4.158594 1.093375 0.000000 10 H 2.542740 4.268485 1.097825 1.740116 0.000000 11 C 3.542699 2.227919 1.556315 2.203762 2.182887 12 H 4.269387 2.497497 2.205480 2.358225 2.858872 13 H 4.159818 2.611244 2.181172 2.941854 2.289179 14 H 2.472169 4.273862 3.490001 4.294991 3.855170 15 C 2.988696 4.643705 3.051793 2.502382 4.002226 16 O 4.018760 4.308998 3.262992 2.587933 4.239557 17 C 4.433829 3.191786 3.423403 3.143892 4.482007 18 C 3.724520 2.689856 3.210417 3.314651 4.293309 19 C 2.670870 3.754353 2.935153 2.928042 3.955159 20 H 4.517398 2.577479 4.090522 4.334000 5.132245 21 H 2.700947 4.421519 3.643072 3.747102 4.548538 22 O 3.097534 5.777083 3.630266 2.926971 4.379437 23 O 5.535155 3.298772 4.217827 3.949062 5.197990 11 12 13 14 15 11 C 0.000000 12 H 1.093473 0.000000 13 H 1.098174 1.748024 0.000000 14 H 3.984060 4.955755 4.393286 0.000000 15 C 3.734048 3.728413 4.788859 4.469326 0.000000 16 O 3.479118 3.071012 4.528670 5.357065 1.402227 17 C 3.054228 2.621470 4.097134 5.129306 2.277244 18 C 2.943517 3.039581 3.976332 3.865626 2.319442 19 C 3.359447 3.655124 4.393234 3.305442 1.478797 20 H 3.582317 3.713737 4.495492 4.095117 3.309224 21 H 4.196887 4.639661 5.152363 2.955561 2.218369 22 O 4.627273 4.652356 5.610120 4.989306 1.201662 23 O 3.491297 2.771355 4.379767 6.106566 3.416754 16 17 18 19 20 16 O 0.000000 17 C 1.397774 0.000000 18 C 2.333011 1.481037 0.000000 19 C 2.330614 2.317387 1.399049 0.000000 20 H 3.294005 2.212814 1.080116 2.219084 0.000000 21 H 3.309736 3.325277 2.214501 1.080105 2.679183 22 O 2.274317 3.413807 3.495140 2.437016 4.451462 23 O 2.270827 1.203681 2.439280 3.495971 2.814557 21 22 23 21 H 0.000000 22 O 2.814060 0.000000 23 O 4.476502 4.486949 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 2.391256 0.411727 -0.793982 2 6 0 1.574770 1.278355 -0.073992 3 6 0 1.254267 -1.415915 0.276390 4 6 0 2.242996 -0.970238 -0.598156 5 1 0 2.961666 0.774397 -1.646245 6 1 0 1.018421 -2.476781 0.318670 7 1 0 1.569695 2.337076 -0.321639 8 6 0 0.924950 -0.614050 1.516876 9 1 0 -0.104507 -0.799796 1.834977 10 1 0 1.551367 -1.010552 2.326572 11 6 0 1.199640 0.908426 1.347385 12 1 0 0.355720 1.509012 1.697784 13 1 0 2.052636 1.195491 1.976653 14 1 0 2.710123 -1.666025 -1.291436 15 6 0 -1.575824 -1.075664 -0.170276 16 8 0 -2.051732 0.115224 0.396767 17 6 0 -1.408872 1.195006 -0.215256 18 6 0 -0.372746 0.660444 -1.128578 19 6 0 -0.453876 -0.735081 -1.071427 20 1 0 -0.077448 1.253379 -1.981736 21 1 0 -0.179970 -1.421049 -1.859495 22 8 0 -2.053970 -2.141244 0.112401 23 8 0 -1.708933 2.331870 0.042331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1990060 0.8522606 0.6571079 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4727793787 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.03D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999210 -0.033848 0.000524 -0.020808 Ang= -4.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.678747847 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0092 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 0.000120880 -0.000136826 -0.000075845 2 6 -0.000033739 -0.001375482 -0.000005730 3 6 0.002033856 -0.000145232 0.000917782 4 6 -0.000840904 0.000424485 -0.000068884 5 1 -0.000115442 0.000101938 0.000062376 6 1 0.000034968 0.000066220 -0.000503651 7 1 -0.000649582 -0.000115517 -0.000054184 8 6 -0.000746761 -0.000247281 -0.000709351 9 1 -0.000228952 -0.000436968 0.000452661 10 1 0.000272484 0.000339871 0.000280231 11 6 0.000440871 0.000752592 0.000022504 12 1 0.000333096 0.000190049 -0.000374789 13 1 -0.000236041 0.000105942 -0.000052207 14 1 -0.000079229 -0.000053161 0.000155659 15 6 -0.000424309 0.000484105 -0.000153910 16 8 0.000186353 -0.001672555 -0.000101386 17 6 -0.001042183 0.002218283 0.000767764 18 6 0.000361802 0.000553430 -0.000337053 19 6 -0.000765046 0.001246758 -0.000480882 20 1 0.000481466 -0.000339790 0.000427328 21 1 -0.000204169 -0.000558747 -0.000174367 22 8 -0.000244887 -0.000063209 0.000035176 23 8 0.001345472 -0.001338905 -0.000029242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002218283 RMS 0.000647420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001842468 RMS 0.000278751 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03278 0.00134 0.00301 0.00660 0.00834 Eigenvalues --- 0.01289 0.01385 0.01446 0.01853 0.02242 Eigenvalues --- 0.02276 0.02557 0.02667 0.03065 0.03391 Eigenvalues --- 0.03459 0.03579 0.03717 0.03831 0.04104 Eigenvalues --- 0.04175 0.04315 0.04599 0.04735 0.05787 Eigenvalues --- 0.05989 0.06177 0.06547 0.07520 0.08473 Eigenvalues --- 0.08570 0.10126 0.10341 0.10878 0.10973 Eigenvalues --- 0.12015 0.13676 0.16782 0.17864 0.20055 Eigenvalues --- 0.20223 0.21155 0.22826 0.24594 0.25088 Eigenvalues --- 0.26668 0.27712 0.33402 0.35240 0.38371 Eigenvalues --- 0.39022 0.39157 0.39216 0.39294 0.39411 Eigenvalues --- 0.39463 0.39588 0.39741 0.39877 0.51387 Eigenvalues --- 0.54064 0.61860 0.63861 Eigenvectors required to have negative eigenvalues: R10 R6 D37 D85 D32 1 -0.66632 -0.52055 0.13301 0.12391 -0.12220 D5 D31 D2 D74 D69 1 0.11911 -0.11543 0.10876 -0.10623 0.10610 RFO step: Lambda0=2.756982574D-08 Lambda=-1.00878689D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07138618 RMS(Int)= 0.00188876 Iteration 2 RMS(Cart)= 0.00251465 RMS(Int)= 0.00047849 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00047849 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62942 -0.00018 0.00000 -0.00425 -0.00400 2.62542 R2 2.65246 -0.00034 0.00000 0.00107 0.00129 2.65375 R3 2.05559 -0.00001 0.00000 -0.00006 -0.00006 2.05553 R4 2.05472 -0.00005 0.00000 0.00020 0.00020 2.05492 R5 2.86459 -0.00096 0.00000 -0.00751 -0.00753 2.85706 R6 4.34505 -0.00028 0.00000 -0.00859 -0.00858 4.33647 R7 2.63279 -0.00052 0.00000 -0.00759 -0.00763 2.62516 R8 2.05524 0.00006 0.00000 -0.00044 -0.00044 2.05481 R9 2.85983 0.00070 0.00000 0.01120 0.01139 2.87122 R10 4.30837 0.00026 0.00000 0.06128 0.06102 4.36938 R11 2.05534 -0.00002 0.00000 0.00028 0.00028 2.05562 R12 2.06618 -0.00011 0.00000 -0.00014 -0.00014 2.06604 R13 2.07459 -0.00007 0.00000 0.00024 0.00024 2.07483 R14 2.94101 0.00019 0.00000 0.00496 0.00518 2.94619 R15 2.06636 0.00007 0.00000 -0.00028 -0.00028 2.06609 R16 2.07525 0.00005 0.00000 -0.00005 -0.00005 2.07520 R17 2.64983 -0.00077 0.00000 -0.00845 -0.00856 2.64127 R18 2.79452 0.00023 0.00000 -0.00126 -0.00128 2.79324 R19 2.27081 0.00006 0.00000 0.00077 0.00077 2.27159 R20 2.64141 0.00109 0.00000 0.00985 0.00979 2.65120 R21 2.79875 -0.00028 0.00000 -0.00536 -0.00528 2.79348 R22 2.27463 -0.00184 0.00000 -0.00725 -0.00725 2.26738 R23 2.64382 -0.00045 0.00000 -0.00582 -0.00617 2.63765 R24 2.04112 0.00005 0.00000 0.00045 0.00045 2.04158 R25 2.04110 0.00001 0.00000 -0.00042 -0.00042 2.04068 A1 2.07037 0.00004 0.00000 -0.00068 -0.00096 2.06940 A2 2.10072 -0.00013 0.00000 -0.00172 -0.00158 2.09914 A3 2.08628 0.00009 0.00000 0.00112 0.00118 2.08747 A4 2.08443 0.00008 0.00000 0.00583 0.00583 2.09026 A5 2.06964 0.00024 0.00000 0.01160 0.01129 2.08093 A6 1.66324 0.00019 0.00000 0.00258 0.00251 1.66574 A7 2.03759 -0.00036 0.00000 -0.01568 -0.01530 2.02229 A8 1.72466 -0.00007 0.00000 -0.01149 -0.01101 1.71365 A9 1.72630 -0.00005 0.00000 0.00557 0.00482 1.73112 A10 2.08326 0.00022 0.00000 0.01272 0.01290 2.09616 A11 2.09378 -0.00011 0.00000 -0.00898 -0.00927 2.08452 A12 1.63593 0.00035 0.00000 0.01222 0.01185 1.64777 A13 2.02393 -0.00008 0.00000 -0.00122 -0.00104 2.02289 A14 1.72319 0.00002 0.00000 -0.00891 -0.00838 1.71481 A15 1.73485 -0.00046 0.00000 -0.00936 -0.00981 1.72504 A16 2.06860 0.00004 0.00000 0.00330 0.00267 2.07126 A17 2.08927 -0.00001 0.00000 -0.00142 -0.00126 2.08802 A18 2.09471 -0.00003 0.00000 0.00239 0.00263 2.09734 A19 1.93195 0.00002 0.00000 0.00281 0.00329 1.93524 A20 1.86400 0.00012 0.00000 -0.00796 -0.00773 1.85627 A21 1.97215 -0.00019 0.00000 -0.00197 -0.00324 1.96891 A22 1.83517 -0.00006 0.00000 0.00298 0.00282 1.83799 A23 1.94342 0.00020 0.00000 0.01048 0.01068 1.95409 A24 1.91020 -0.00008 0.00000 -0.00702 -0.00655 1.90365 A25 1.96549 -0.00001 0.00000 0.00540 0.00392 1.96941 A26 1.93630 -0.00016 0.00000 -0.00410 -0.00369 1.93261 A27 1.85593 -0.00002 0.00000 -0.00113 -0.00063 1.85530 A28 1.94570 0.00019 0.00000 0.00526 0.00567 1.95138 A29 1.90753 -0.00003 0.00000 -0.00284 -0.00237 1.90516 A30 1.84656 0.00004 0.00000 -0.00352 -0.00375 1.84281 A31 1.88423 0.00001 0.00000 0.00041 0.00024 1.88446 A32 2.12108 -0.00023 0.00000 -0.00065 -0.00058 2.12051 A33 2.27768 0.00021 0.00000 0.00024 0.00033 2.27801 A34 1.89960 -0.00010 0.00000 0.00007 -0.00003 1.89958 A35 1.88909 -0.00013 0.00000 -0.00486 -0.00489 1.88420 A36 2.11913 0.00026 0.00000 0.00263 0.00263 2.12176 A37 2.27479 -0.00013 0.00000 0.00236 0.00236 2.27716 A38 1.78515 -0.00037 0.00000 -0.05357 -0.05254 1.73261 A39 1.87386 0.00007 0.00000 -0.00273 -0.00501 1.86885 A40 1.55398 0.00020 0.00000 0.02978 0.03066 1.58465 A41 1.86949 -0.00001 0.00000 0.00297 0.00254 1.87202 A42 2.07171 0.00025 0.00000 0.01009 0.01018 2.08189 A43 2.20892 -0.00021 0.00000 -0.00205 -0.00180 2.20712 A44 1.71065 -0.00003 0.00000 0.00122 0.00183 1.71248 A45 1.85311 -0.00003 0.00000 0.01117 0.00919 1.86230 A46 1.62250 -0.00013 0.00000 -0.03436 -0.03336 1.58915 A47 1.87404 0.00022 0.00000 0.00124 0.00138 1.87542 A48 2.08374 -0.00014 0.00000 -0.00020 -0.00070 2.08305 A49 2.20060 0.00001 0.00000 0.01188 0.01206 2.21266 D1 -2.98019 0.00000 0.00000 0.00570 0.00601 -2.97418 D2 0.62211 0.00016 0.00000 0.00568 0.00563 0.62773 D3 -1.17833 0.00005 0.00000 -0.00487 -0.00405 -1.18239 D4 -0.08183 0.00000 0.00000 -0.00007 -0.00004 -0.08186 D5 -2.76272 0.00017 0.00000 -0.00009 -0.00042 -2.76314 D6 1.72003 0.00006 0.00000 -0.01064 -0.01010 1.70993 D7 0.03627 -0.00001 0.00000 -0.03388 -0.03387 0.00240 D8 2.91474 0.00001 0.00000 -0.01555 -0.01583 2.89891 D9 -2.86415 0.00002 0.00000 -0.02776 -0.02748 -2.89163 D10 0.01433 0.00004 0.00000 -0.00942 -0.00944 0.00489 D11 -0.67407 0.00006 0.00000 0.06280 0.06286 -0.61122 D12 -2.86871 -0.00004 0.00000 0.05488 0.05520 -2.81351 D13 1.41466 0.00000 0.00000 0.06170 0.06179 1.47645 D14 2.91601 0.00011 0.00000 0.05739 0.05729 2.97330 D15 0.72137 0.00000 0.00000 0.04947 0.04963 0.77100 D16 -1.27845 0.00005 0.00000 0.05629 0.05622 -1.22223 D17 1.08973 0.00032 0.00000 0.07217 0.07175 1.16148 D18 -1.10491 0.00022 0.00000 0.06425 0.06409 -1.04082 D19 -3.10473 0.00026 0.00000 0.07107 0.07068 -3.03404 D20 2.86060 0.00006 0.00000 0.06642 0.06673 2.92734 D21 0.89610 0.00020 0.00000 0.08711 0.08720 0.98330 D22 -1.34212 0.00033 0.00000 0.07846 0.07826 -1.26386 D23 -1.31227 0.00018 0.00000 0.07074 0.07113 -1.24114 D24 3.00642 0.00032 0.00000 0.09142 0.09159 3.09801 D25 0.76819 0.00045 0.00000 0.08277 0.08265 0.85085 D26 0.76521 -0.00023 0.00000 0.05275 0.05349 0.81871 D27 -1.19929 -0.00009 0.00000 0.07344 0.07396 -1.12533 D28 2.84567 0.00004 0.00000 0.06479 0.06502 2.91069 D29 2.97047 0.00000 0.00000 -0.00629 -0.00653 2.96394 D30 0.09284 -0.00003 0.00000 -0.02410 -0.02407 0.06877 D31 -0.61246 0.00007 0.00000 -0.00018 -0.00015 -0.61261 D32 2.79309 0.00005 0.00000 -0.01799 -0.01769 2.77541 D33 1.18684 -0.00027 0.00000 -0.00553 -0.00638 1.18046 D34 -1.69079 -0.00030 0.00000 -0.02334 -0.02392 -1.71471 D35 2.68850 0.00021 0.00000 0.08151 0.08119 2.76968 D36 -1.60602 0.00021 0.00000 0.08206 0.08190 -1.52412 D37 0.49522 0.00007 0.00000 0.06685 0.06681 0.56203 D38 -0.88001 0.00035 0.00000 0.09092 0.09084 -0.78917 D39 1.10865 0.00035 0.00000 0.09147 0.09155 1.20020 D40 -3.07329 0.00022 0.00000 0.07626 0.07647 -2.99682 D41 0.94526 0.00010 0.00000 0.07518 0.07560 1.02086 D42 2.93393 0.00010 0.00000 0.07574 0.07631 3.01024 D43 -1.24801 -0.00003 0.00000 0.06052 0.06122 -1.18679 D44 -3.06916 0.00029 0.00000 0.08689 0.08709 -2.98207 D45 -1.13563 0.00051 0.00000 0.09158 0.09168 -1.04395 D46 1.11555 0.00046 0.00000 0.09356 0.09371 1.20926 D47 1.11136 -0.00002 0.00000 0.07268 0.07274 1.18410 D48 3.04488 0.00020 0.00000 0.07737 0.07733 3.12221 D49 -0.98712 0.00015 0.00000 0.07935 0.07936 -0.90776 D50 -0.95369 0.00018 0.00000 0.07884 0.07853 -0.87516 D51 0.97984 0.00040 0.00000 0.08353 0.08312 1.06295 D52 -3.05217 0.00035 0.00000 0.08551 0.08515 -2.96702 D53 0.12282 -0.00015 0.00000 -0.09238 -0.09226 0.03056 D54 2.31236 -0.00023 0.00000 -0.08948 -0.08960 2.22276 D55 -1.93576 -0.00009 0.00000 -0.09244 -0.09233 -2.02809 D56 -2.06428 -0.00018 0.00000 -0.10295 -0.10271 -2.16698 D57 0.12526 -0.00027 0.00000 -0.10005 -0.10004 0.02522 D58 2.16033 -0.00013 0.00000 -0.10301 -0.10278 2.05756 D59 2.19747 -0.00017 0.00000 -0.10843 -0.10836 2.08911 D60 -1.89617 -0.00026 0.00000 -0.10552 -0.10570 -2.00187 D61 0.13890 -0.00012 0.00000 -0.10849 -0.10843 0.03047 D62 0.12555 0.00000 0.00000 0.00276 0.00231 0.12785 D63 -3.03533 -0.00011 0.00000 0.00259 0.00190 -3.03343 D64 1.81292 -0.00001 0.00000 0.03178 0.03019 1.84311 D65 -0.10354 -0.00002 0.00000 0.01892 0.01918 -0.08436 D66 -2.75983 -0.00021 0.00000 -0.00771 -0.00781 -2.76763 D67 -1.30706 0.00013 0.00000 0.03198 0.03066 -1.27639 D68 3.05967 0.00011 0.00000 0.01912 0.01965 3.07932 D69 0.40338 -0.00007 0.00000 -0.00751 -0.00734 0.39605 D70 -0.09988 -0.00003 0.00000 -0.02247 -0.02199 -0.12188 D71 3.05956 -0.00016 0.00000 -0.02928 -0.02865 3.03091 D72 -1.93406 0.00009 0.00000 0.05897 0.06019 -1.87387 D73 0.03369 0.00001 0.00000 0.03426 0.03396 0.06765 D74 2.67859 0.00000 0.00000 0.05194 0.05209 2.73068 D75 1.18755 0.00025 0.00000 0.06659 0.06764 1.25519 D76 -3.12788 0.00017 0.00000 0.04188 0.04141 -3.08648 D77 -0.48299 0.00016 0.00000 0.05956 0.05954 -0.42345 D78 0.13237 -0.00045 0.00000 -0.09891 -0.09868 0.03370 D79 1.94846 -0.00041 0.00000 -0.09267 -0.09244 1.85602 D80 -1.72012 -0.00026 0.00000 -0.06839 -0.06779 -1.78791 D81 -1.77418 -0.00006 0.00000 -0.03825 -0.03832 -1.81250 D82 0.04191 -0.00002 0.00000 -0.03201 -0.03209 0.00983 D83 2.65652 0.00013 0.00000 -0.00773 -0.00743 2.64908 D84 1.91472 -0.00023 0.00000 -0.06242 -0.06272 1.85200 D85 -2.55238 -0.00019 0.00000 -0.05618 -0.05649 -2.60886 D86 0.06223 -0.00003 0.00000 -0.03190 -0.03183 0.03040 Item Value Threshold Converged? Maximum Force 0.001842 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.301582 0.001800 NO RMS Displacement 0.071353 0.001200 NO Predicted change in Energy=-6.905659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429715 0.308106 2.646315 2 6 0 0.262058 0.821240 2.095435 3 6 0 0.755049 -1.858556 1.856101 4 6 0 1.681502 -1.068052 2.524384 5 1 0 2.232318 0.976329 2.950426 6 1 0 0.998248 -2.887594 1.602566 7 1 0 0.119634 1.897796 2.038721 8 6 0 -0.725008 -1.536157 1.974477 9 1 0 -1.285646 -1.967333 1.140762 10 1 0 -1.085354 -2.061574 2.868674 11 6 0 -1.000214 -0.009987 2.134843 12 1 0 -1.724704 0.351451 1.400105 13 1 0 -1.458856 0.172371 3.115825 14 1 0 2.675462 -1.454128 2.739498 15 6 0 0.048638 -1.528348 -0.952484 16 8 0 -0.932201 -0.554422 -1.159811 17 6 0 -0.432810 0.687844 -0.740680 18 6 0 0.872537 0.457061 -0.086451 19 6 0 1.162726 -0.902678 -0.209392 20 1 0 1.588694 1.264401 -0.036562 21 1 0 2.143197 -1.353702 -0.246779 22 8 0 -0.098163 -2.658715 -1.334186 23 8 0 -1.045462 1.703861 -0.919560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389315 0.000000 3 C 2.402922 2.735256 0.000000 4 C 1.404306 2.401717 1.389177 0.000000 5 H 1.087740 2.153367 3.378823 2.159723 0.000000 6 H 3.389406 3.813180 1.087357 2.151120 4.274290 7 H 2.147695 1.087416 3.814090 3.386968 2.478657 8 C 2.914704 2.558564 1.519382 2.512531 4.001355 9 H 3.849350 3.329103 2.165174 3.395156 4.931136 10 H 3.462716 3.274757 2.110356 2.959919 4.499166 11 C 2.503465 1.511893 2.564342 2.909097 3.476674 12 H 3.391943 2.156713 3.352795 3.857620 4.295579 13 H 2.929625 2.103276 3.257751 3.427871 3.781332 14 H 2.160101 3.378851 2.152194 1.087788 2.479514 15 C 4.269811 3.854339 2.914825 3.868686 5.125873 16 O 4.561709 3.730326 3.693684 4.546268 5.408459 17 C 3.883932 2.923044 3.826021 4.267801 4.561841 18 C 2.792963 2.294763 3.024797 3.129992 3.367680 19 C 3.113252 3.015846 2.312178 2.787473 3.828726 20 H 2.852648 2.549857 3.745664 3.465169 3.069094 21 H 3.411840 3.708776 2.569813 2.823845 3.957159 22 O 5.194307 4.899199 3.397964 4.537177 6.082976 23 O 4.559615 3.402767 4.861784 5.194284 5.123469 6 7 8 9 10 6 H 0.000000 7 H 4.884889 0.000000 8 C 2.221330 3.536888 0.000000 9 H 2.505257 4.209556 1.093302 0.000000 10 H 2.574245 4.221070 1.097953 1.742034 0.000000 11 C 3.543697 2.214257 1.559055 2.213791 2.180543 12 H 4.236374 2.490100 2.211868 2.374192 2.896231 13 H 4.206031 2.574660 2.181806 2.917055 2.278398 14 H 2.482033 4.273024 3.486428 4.302291 3.811747 15 C 3.045914 4.548715 3.027489 2.520853 4.021383 16 O 4.098908 4.165374 3.290972 2.722843 4.303912 17 C 4.508046 3.081274 3.521880 3.364092 4.583945 18 C 3.749039 2.675619 3.282148 3.470085 4.348520 19 C 2.692608 3.739613 2.955355 2.991811 3.983893 20 H 4.502713 2.620330 4.152183 4.482412 5.162659 21 H 2.661542 4.459883 3.632336 3.749503 4.542100 22 O 3.143090 5.673247 3.549693 2.830811 4.358344 23 O 5.623106 3.185355 4.356129 4.216666 5.341424 11 12 13 14 15 11 C 0.000000 12 H 1.093327 0.000000 13 H 1.098149 1.745405 0.000000 14 H 3.995215 4.941209 4.458666 0.000000 15 C 3.596818 3.494719 4.660056 4.531715 0.000000 16 O 3.340027 2.828752 4.368828 5.387885 1.397698 17 C 3.012897 2.522918 4.023818 5.134300 2.277753 18 C 2.942699 2.994439 3.971273 3.858648 2.317471 19 C 3.312197 3.535616 4.368694 3.359824 1.478121 20 H 3.611303 3.725064 4.518588 4.034596 3.318152 21 H 4.166380 4.536566 5.158564 3.035002 2.217137 22 O 4.456862 4.379850 5.446938 5.073354 1.202072 23 O 3.502670 2.769699 4.335976 6.099743 3.412523 16 17 18 19 20 16 O 0.000000 17 C 1.402956 0.000000 18 C 2.330725 1.478245 0.000000 19 C 2.326650 2.314684 1.395785 0.000000 20 H 3.305255 2.216908 1.080355 2.215298 0.000000 21 H 3.306138 3.323802 2.217915 1.079881 2.684423 22 O 2.270259 3.415215 3.493875 2.436939 4.463199 23 O 2.273849 1.199846 2.434604 3.489194 2.812754 21 22 23 21 H 0.000000 22 O 2.812331 0.000000 23 O 4.468654 4.483454 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 2.349654 0.635663 -0.721357 2 6 0 1.442092 1.348313 0.052371 3 6 0 1.380308 -1.384632 0.146291 4 6 0 2.318388 -0.767411 -0.671547 5 1 0 2.903110 1.132963 -1.514804 6 1 0 1.222038 -2.458407 0.080695 7 1 0 1.341215 2.422191 -0.085777 8 6 0 1.000201 -0.737164 1.467209 9 1 0 0.027603 -1.097982 1.812424 10 1 0 1.723911 -1.099924 2.208931 11 6 0 1.059929 0.819917 1.416399 12 1 0 0.126200 1.273571 1.759490 13 1 0 1.832793 1.173791 2.111659 14 1 0 2.851542 -1.344350 -1.423991 15 6 0 -1.503453 -1.125740 -0.190023 16 8 0 -2.024938 0.020641 0.416132 17 6 0 -1.463772 1.151660 -0.195565 18 6 0 -0.413000 0.691395 -1.127896 19 6 0 -0.432462 -0.704215 -1.117460 20 1 0 -0.128056 1.323297 -1.956554 21 1 0 -0.141943 -1.360892 -1.924005 22 8 0 -1.912177 -2.222403 0.084297 23 8 0 -1.836101 2.260389 0.072246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1952249 0.8585958 0.6615519 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3050279462 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.65D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999164 -0.028651 0.001089 -0.029149 Ang= -4.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679230865 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0092 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 0.000442951 0.000691691 -0.000193068 2 6 -0.000177519 0.001611931 0.001441532 3 6 -0.003315707 0.000114071 0.000615367 4 6 0.000460433 -0.000966660 0.000077102 5 1 0.000066701 -0.000012255 -0.000229763 6 1 0.000514467 0.000067016 0.000211948 7 1 0.000392959 0.000171132 0.000051492 8 6 0.002226646 -0.000165634 0.000431743 9 1 0.000013944 0.000279276 -0.000151707 10 1 0.000168362 -0.000113331 -0.000067536 11 6 -0.000690974 -0.001265301 -0.000398774 12 1 -0.000284035 -0.000265531 0.000057901 13 1 -0.000190509 -0.000008204 -0.000259763 14 1 0.000070258 0.000082210 -0.000298217 15 6 0.000198839 0.000110689 0.000500184 16 8 -0.000965018 0.001899885 -0.000337618 17 6 0.001528066 -0.003572797 -0.001073524 18 6 0.001362416 -0.000713351 0.000163502 19 6 0.000074014 -0.000138165 -0.000656851 20 1 -0.000091379 -0.000096572 0.000424625 21 1 0.000201837 0.000264780 0.000083284 22 8 0.000093917 -0.000675615 -0.000098738 23 8 -0.002100668 0.002700735 -0.000293121 ------------------------------------------------------------------- Cartesian Forces: Max 0.003572797 RMS 0.000956073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003403961 RMS 0.000436756 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 14 16 17 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03180 0.00153 0.00343 0.00623 0.00868 Eigenvalues --- 0.01280 0.01358 0.01424 0.01836 0.02236 Eigenvalues --- 0.02268 0.02491 0.02700 0.03050 0.03385 Eigenvalues --- 0.03444 0.03564 0.03693 0.03825 0.04086 Eigenvalues --- 0.04155 0.04291 0.04580 0.04718 0.05743 Eigenvalues --- 0.05934 0.06155 0.06534 0.07508 0.08468 Eigenvalues --- 0.08504 0.10126 0.10352 0.10897 0.10952 Eigenvalues --- 0.12083 0.13645 0.16721 0.17669 0.20147 Eigenvalues --- 0.20151 0.21158 0.22814 0.24554 0.25077 Eigenvalues --- 0.26706 0.27679 0.33180 0.35085 0.38370 Eigenvalues --- 0.39020 0.39156 0.39216 0.39294 0.39407 Eigenvalues --- 0.39461 0.39587 0.39740 0.39873 0.51119 Eigenvalues --- 0.53928 0.62008 0.63881 Eigenvectors required to have negative eigenvalues: R10 R6 D37 D32 D85 1 0.66897 0.51583 -0.12812 0.12735 -0.12598 D5 D31 D2 D69 D74 1 -0.12585 0.11765 -0.10851 -0.10663 0.10639 RFO step: Lambda0=3.628122767D-05 Lambda=-2.55284359D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02416534 RMS(Int)= 0.00022908 Iteration 2 RMS(Cart)= 0.00029498 RMS(Int)= 0.00006103 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62542 0.00024 0.00000 0.00289 0.00290 2.62833 R2 2.65375 0.00069 0.00000 0.00063 0.00067 2.65443 R3 2.05553 -0.00002 0.00000 -0.00006 -0.00006 2.05547 R4 2.05492 0.00011 0.00000 0.00002 0.00002 2.05494 R5 2.85706 0.00144 0.00000 0.00402 0.00403 2.86109 R6 4.33647 0.00079 0.00000 0.00197 0.00195 4.33842 R7 2.62516 0.00018 0.00000 0.00185 0.00188 2.62705 R8 2.05481 0.00000 0.00000 0.00012 0.00012 2.05493 R9 2.87122 -0.00206 0.00000 -0.01657 -0.01660 2.85462 R10 4.36938 0.00061 0.00000 -0.03439 -0.03437 4.33501 R11 2.05562 -0.00002 0.00000 -0.00021 -0.00021 2.05542 R12 2.06604 0.00000 0.00000 0.00085 0.00085 2.06689 R13 2.07483 -0.00006 0.00000 -0.00001 -0.00001 2.07482 R14 2.94619 -0.00014 0.00000 0.00023 0.00020 2.94638 R15 2.06609 0.00006 0.00000 0.00030 0.00030 2.06638 R16 2.07520 -0.00015 0.00000 -0.00028 -0.00028 2.07492 R17 2.64127 0.00117 0.00000 0.00863 0.00864 2.64991 R18 2.79324 0.00038 0.00000 0.00328 0.00328 2.79653 R19 2.27159 0.00065 0.00000 -0.00005 -0.00005 2.27154 R20 2.65120 -0.00103 0.00000 -0.00764 -0.00764 2.64356 R21 2.79348 0.00120 0.00000 0.00311 0.00310 2.79658 R22 2.26738 0.00340 0.00000 0.00692 0.00692 2.27430 R23 2.63765 -0.00020 0.00000 0.00060 0.00057 2.63822 R24 2.04158 -0.00011 0.00000 -0.00039 -0.00039 2.04119 R25 2.04068 0.00007 0.00000 0.00033 0.00033 2.04101 A1 2.06940 -0.00021 0.00000 -0.00010 -0.00017 2.06924 A2 2.09914 0.00006 0.00000 -0.00231 -0.00229 2.09684 A3 2.08747 0.00014 0.00000 0.00040 0.00041 2.08787 A4 2.09026 -0.00017 0.00000 -0.00299 -0.00297 2.08729 A5 2.08093 -0.00019 0.00000 0.00126 0.00120 2.08213 A6 1.66574 -0.00032 0.00000 -0.00950 -0.00954 1.65620 A7 2.02229 0.00049 0.00000 0.00539 0.00539 2.02768 A8 1.71365 0.00004 0.00000 0.00524 0.00533 1.71898 A9 1.73112 -0.00003 0.00000 -0.00388 -0.00396 1.72716 A10 2.09616 -0.00037 0.00000 -0.00786 -0.00784 2.08832 A11 2.08452 0.00028 0.00000 -0.00092 -0.00096 2.08355 A12 1.64777 -0.00033 0.00000 0.00586 0.00582 1.65360 A13 2.02289 0.00011 0.00000 0.00617 0.00619 2.02908 A14 1.71481 -0.00008 0.00000 -0.00575 -0.00568 1.70913 A15 1.72504 0.00034 0.00000 0.00574 0.00567 1.73071 A16 2.07126 0.00000 0.00000 -0.00128 -0.00131 2.06995 A17 2.08802 0.00001 0.00000 -0.00004 -0.00003 2.08798 A18 2.09734 -0.00002 0.00000 0.00011 0.00013 2.09747 A19 1.93524 -0.00017 0.00000 0.00261 0.00267 1.93790 A20 1.85627 -0.00029 0.00000 -0.00168 -0.00161 1.85466 A21 1.96891 0.00066 0.00000 0.00279 0.00261 1.97152 A22 1.83799 0.00017 0.00000 0.00026 0.00024 1.83823 A23 1.95409 -0.00038 0.00000 -0.00570 -0.00568 1.94842 A24 1.90365 -0.00001 0.00000 0.00175 0.00183 1.90548 A25 1.96941 -0.00035 0.00000 -0.00061 -0.00075 1.96866 A26 1.93261 0.00041 0.00000 0.00324 0.00331 1.93592 A27 1.85530 0.00014 0.00000 0.00100 0.00102 1.85632 A28 1.95138 -0.00008 0.00000 -0.00344 -0.00346 1.94792 A29 1.90516 0.00006 0.00000 0.00227 0.00238 1.90754 A30 1.84281 -0.00016 0.00000 -0.00235 -0.00237 1.84044 A31 1.88446 0.00025 0.00000 0.00095 0.00093 1.88539 A32 2.12051 0.00012 0.00000 -0.00012 -0.00012 2.12039 A33 2.27801 -0.00037 0.00000 -0.00085 -0.00084 2.27718 A34 1.89958 -0.00044 0.00000 -0.00074 -0.00074 1.89884 A35 1.88420 0.00051 0.00000 0.00189 0.00185 1.88605 A36 2.12176 -0.00055 0.00000 -0.00131 -0.00131 2.12045 A37 2.27716 0.00004 0.00000 -0.00069 -0.00069 2.27647 A38 1.73261 0.00041 0.00000 -0.00445 -0.00440 1.72821 A39 1.86885 0.00007 0.00000 -0.00124 -0.00145 1.86739 A40 1.58465 -0.00033 0.00000 0.00143 0.00156 1.58620 A41 1.87202 -0.00019 0.00000 0.00197 0.00202 1.87404 A42 2.08189 -0.00007 0.00000 0.00026 0.00024 2.08213 A43 2.20712 0.00022 0.00000 -0.00031 -0.00033 2.20679 A44 1.71248 0.00022 0.00000 0.01494 0.01508 1.72756 A45 1.86230 -0.00002 0.00000 0.00418 0.00395 1.86625 A46 1.58915 -0.00012 0.00000 -0.00587 -0.00583 1.58331 A47 1.87542 -0.00012 0.00000 -0.00298 -0.00304 1.87238 A48 2.08305 0.00017 0.00000 0.00434 0.00430 2.08735 A49 2.21266 -0.00007 0.00000 -0.00669 -0.00666 2.20601 D1 -2.97418 0.00005 0.00000 0.00632 0.00628 -2.96791 D2 0.62773 -0.00041 0.00000 -0.00391 -0.00396 0.62377 D3 -1.18239 -0.00013 0.00000 0.00602 0.00610 -1.17629 D4 -0.08186 0.00003 0.00000 -0.00269 -0.00273 -0.08459 D5 -2.76314 -0.00042 0.00000 -0.01292 -0.01296 -2.77610 D6 1.70993 -0.00015 0.00000 -0.00298 -0.00290 1.70703 D7 0.00240 -0.00005 0.00000 -0.00938 -0.00939 -0.00699 D8 2.89891 -0.00011 0.00000 -0.01480 -0.01482 2.88409 D9 -2.89163 -0.00002 0.00000 -0.00005 -0.00004 -2.89167 D10 0.00489 -0.00008 0.00000 -0.00547 -0.00547 -0.00058 D11 -0.61122 0.00029 0.00000 0.02602 0.02597 -0.58525 D12 -2.81351 0.00035 0.00000 0.02849 0.02852 -2.78499 D13 1.47645 0.00026 0.00000 0.02911 0.02913 1.50557 D14 2.97330 0.00001 0.00000 0.01828 0.01817 2.99147 D15 0.77100 0.00007 0.00000 0.02075 0.02073 0.79173 D16 -1.22223 -0.00002 0.00000 0.02137 0.02133 -1.20089 D17 1.16148 -0.00016 0.00000 0.01282 0.01266 1.17414 D18 -1.04082 -0.00011 0.00000 0.01529 0.01522 -1.02560 D19 -3.03404 -0.00020 0.00000 0.01592 0.01582 -3.01822 D20 2.92734 0.00021 0.00000 0.02955 0.02952 2.95686 D21 0.98330 0.00023 0.00000 0.02953 0.02948 1.01278 D22 -1.26386 0.00011 0.00000 0.02961 0.02959 -1.23428 D23 -1.24114 -0.00003 0.00000 0.02537 0.02535 -1.21579 D24 3.09801 -0.00001 0.00000 0.02535 0.02531 3.12332 D25 0.85085 -0.00012 0.00000 0.02543 0.02542 0.87626 D26 0.81871 0.00048 0.00000 0.03138 0.03136 0.85007 D27 -1.12533 0.00051 0.00000 0.03136 0.03132 -1.09401 D28 2.91069 0.00039 0.00000 0.03144 0.03142 2.94212 D29 2.96394 -0.00008 0.00000 0.00206 0.00203 2.96597 D30 0.06877 -0.00003 0.00000 0.00753 0.00752 0.07629 D31 -0.61261 0.00002 0.00000 -0.00316 -0.00312 -0.61573 D32 2.77541 0.00007 0.00000 0.00231 0.00237 2.77777 D33 1.18046 0.00028 0.00000 0.00684 0.00677 1.18722 D34 -1.71471 0.00034 0.00000 0.01231 0.01225 -1.70246 D35 2.76968 -0.00011 0.00000 0.02274 0.02270 2.79239 D36 -1.52412 -0.00015 0.00000 0.02342 0.02340 -1.50072 D37 0.56203 0.00003 0.00000 0.02608 0.02611 0.58815 D38 -0.78917 -0.00013 0.00000 0.01442 0.01439 -0.77479 D39 1.20020 -0.00017 0.00000 0.01509 0.01509 1.21529 D40 -2.99682 0.00001 0.00000 0.01776 0.01780 -2.97903 D41 1.02086 0.00000 0.00000 0.01263 0.01269 1.03354 D42 3.01024 -0.00004 0.00000 0.01330 0.01339 3.02362 D43 -1.18679 0.00014 0.00000 0.01597 0.01609 -1.17070 D44 -2.98207 -0.00019 0.00000 0.02317 0.02315 -2.95892 D45 -1.04395 -0.00025 0.00000 0.02670 0.02673 -1.01723 D46 1.20926 -0.00037 0.00000 0.01825 0.01826 1.22752 D47 1.18410 0.00027 0.00000 0.03099 0.03096 1.21506 D48 3.12221 0.00021 0.00000 0.03452 0.03454 -3.12644 D49 -0.90776 0.00009 0.00000 0.02607 0.02607 -0.88169 D50 -0.87516 0.00008 0.00000 0.02460 0.02457 -0.85059 D51 1.06295 0.00003 0.00000 0.02813 0.02815 1.09110 D52 -2.96702 -0.00009 0.00000 0.01969 0.01968 -2.94734 D53 0.03056 -0.00011 0.00000 -0.03407 -0.03410 -0.00355 D54 2.22276 0.00009 0.00000 -0.03296 -0.03303 2.18973 D55 -2.02809 -0.00011 0.00000 -0.03645 -0.03649 -2.06458 D56 -2.16698 -0.00010 0.00000 -0.03521 -0.03518 -2.20216 D57 0.02522 0.00011 0.00000 -0.03410 -0.03411 -0.00889 D58 2.05756 -0.00010 0.00000 -0.03759 -0.03757 2.01999 D59 2.08911 -0.00008 0.00000 -0.03329 -0.03329 2.05582 D60 -2.00187 0.00013 0.00000 -0.03218 -0.03222 -2.03409 D61 0.03047 -0.00008 0.00000 -0.03567 -0.03568 -0.00521 D62 0.12785 -0.00010 0.00000 -0.00983 -0.00989 0.11796 D63 -3.03343 0.00006 0.00000 -0.01076 -0.01083 -3.04427 D64 1.84311 0.00022 0.00000 0.02227 0.02211 1.86522 D65 -0.08436 0.00019 0.00000 0.01275 0.01277 -0.07159 D66 -2.76763 0.00024 0.00000 0.02497 0.02500 -2.74264 D67 -1.27639 0.00004 0.00000 0.02330 0.02315 -1.25325 D68 3.07932 0.00000 0.00000 0.01377 0.01381 3.09313 D69 0.39605 0.00006 0.00000 0.02599 0.02604 0.42209 D70 -0.12188 -0.00001 0.00000 0.00374 0.00379 -0.11808 D71 3.03091 0.00022 0.00000 0.01245 0.01253 3.04344 D72 -1.87387 0.00000 0.00000 0.00705 0.00723 -1.86664 D73 0.06765 0.00017 0.00000 0.00452 0.00450 0.07215 D74 2.73068 0.00016 0.00000 0.00791 0.00792 2.73860 D75 1.25519 -0.00027 0.00000 -0.00271 -0.00256 1.25263 D76 -3.08648 -0.00009 0.00000 -0.00524 -0.00530 -3.09177 D77 -0.42345 -0.00010 0.00000 -0.00185 -0.00188 -0.42533 D78 0.03370 0.00004 0.00000 -0.03197 -0.03205 0.00165 D79 1.85602 0.00023 0.00000 -0.01475 -0.01477 1.84125 D80 -1.78791 0.00025 0.00000 -0.02427 -0.02423 -1.81214 D81 -1.81250 -0.00037 0.00000 -0.02726 -0.02733 -1.83983 D82 0.00983 -0.00018 0.00000 -0.01004 -0.01005 -0.00022 D83 2.64908 -0.00016 0.00000 -0.01956 -0.01951 2.62957 D84 1.85200 -0.00024 0.00000 -0.03124 -0.03135 1.82066 D85 -2.60886 -0.00005 0.00000 -0.01402 -0.01406 -2.62293 D86 0.03040 -0.00003 0.00000 -0.02354 -0.02353 0.00687 Item Value Threshold Converged? Maximum Force 0.003404 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.108843 0.001800 NO RMS Displacement 0.024175 0.001200 NO Predicted change in Energy=-1.149977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420911 0.315130 2.648212 2 6 0 0.248820 0.819495 2.094784 3 6 0 0.763582 -1.855909 1.854712 4 6 0 1.686907 -1.058226 2.520860 5 1 0 2.217638 0.991436 2.949775 6 1 0 1.022214 -2.881292 1.601373 7 1 0 0.101155 1.895374 2.038431 8 6 0 -0.710147 -1.551382 1.986214 9 1 0 -1.278715 -2.002205 1.167811 10 1 0 -1.050712 -2.066250 2.894186 11 6 0 -1.006504 -0.026542 2.120423 12 1 0 -1.721439 0.312665 1.365762 13 1 0 -1.489151 0.165477 3.087782 14 1 0 2.687355 -1.433375 2.724364 15 6 0 0.020263 -1.516888 -0.946159 16 8 0 -0.935606 -0.515388 -1.169033 17 6 0 -0.410336 0.710793 -0.747689 18 6 0 0.884472 0.450225 -0.080130 19 6 0 1.148880 -0.915190 -0.201735 20 1 0 1.616150 1.242409 -0.018352 21 1 0 2.123902 -1.377707 -0.245710 22 8 0 -0.155760 -2.646602 -1.317209 23 8 0 -1.002518 1.743167 -0.926443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390850 0.000000 3 C 2.403150 2.735032 0.000000 4 C 1.404663 2.403221 1.390173 0.000000 5 H 1.087706 2.153327 3.379469 2.160267 0.000000 6 H 3.387025 3.812796 1.087420 2.147288 4.271445 7 H 2.147268 1.087426 3.813749 3.386901 2.475309 8 C 2.909212 2.559778 1.510598 2.504979 3.995785 9 H 3.853519 3.339856 2.159679 3.393635 4.935765 10 H 3.440987 3.264254 2.101526 2.941096 4.476008 11 C 2.507517 1.514026 2.559372 2.911904 3.481263 12 H 3.393972 2.161080 3.334233 3.851028 4.299553 13 H 2.946876 2.105785 3.268221 3.450535 3.800203 14 H 2.160312 3.379090 2.153076 1.087680 2.480151 15 C 4.270551 3.841648 2.917591 3.874054 5.128201 16 O 4.562268 3.719850 3.718504 4.559338 5.401671 17 C 3.878422 2.919924 3.839079 4.267467 4.544915 18 C 2.783858 2.295793 3.012720 3.111989 3.354186 19 C 3.116069 3.015500 2.293989 2.778932 3.835294 20 H 2.829934 2.552213 3.719518 3.427175 3.038841 21 H 3.425591 3.717733 2.547729 2.819033 3.979039 22 O 5.194450 4.880493 3.395802 4.544133 6.088965 23 O 4.548676 3.398063 4.879270 5.192756 5.095054 6 7 8 9 10 6 H 0.000000 7 H 4.884250 0.000000 8 C 2.217620 3.541336 0.000000 9 H 2.501009 4.225298 1.093753 0.000000 10 H 2.575399 4.213499 1.097947 1.742543 0.000000 11 C 3.540439 2.219772 1.559159 2.210162 2.181988 12 H 4.217168 2.505852 2.209602 2.365125 2.906061 13 H 4.218906 2.573471 2.183553 2.903346 2.282611 14 H 2.475938 4.270773 3.478766 4.298389 3.795065 15 C 3.058663 4.534076 3.022168 2.528190 4.024554 16 O 4.135905 4.144209 3.328618 2.790912 4.350651 17 C 4.524750 3.070394 3.561116 3.432722 4.624424 18 C 3.734358 2.681481 3.289228 3.500165 4.350189 19 C 2.670731 3.743707 2.940721 2.991735 3.968359 20 H 4.470031 2.636651 4.151531 4.507189 5.151918 21 H 2.624157 4.474579 3.611576 3.737090 4.517877 22 O 3.156078 5.652952 3.524125 2.802071 4.344375 23 O 5.645796 3.167292 4.407165 4.300000 5.395478 11 12 13 14 15 11 C 0.000000 12 H 1.093484 0.000000 13 H 1.098000 1.743839 0.000000 14 H 3.998564 4.932740 4.486826 0.000000 15 C 3.560801 3.424291 4.623998 4.537962 0.000000 16 O 3.326337 2.779999 4.346316 5.396952 1.402270 17 C 3.020786 2.518764 4.021449 5.123309 2.277579 18 C 2.940329 2.983337 3.968733 3.829298 2.316549 19 C 3.290561 3.493337 4.352927 3.346264 1.479859 20 H 3.614265 3.730911 4.522251 3.978667 3.319850 21 H 4.150141 4.498983 5.152450 3.023561 2.221553 22 O 4.405201 4.290332 5.393484 5.088177 1.202047 23 O 3.523532 2.795959 4.340498 6.085555 3.416786 16 17 18 19 20 16 O 0.000000 17 C 1.398914 0.000000 18 C 2.330409 1.479885 0.000000 19 C 2.332507 2.317981 1.396086 0.000000 20 H 3.305357 2.218377 1.080150 2.215221 0.000000 21 H 3.310092 3.322073 2.214709 1.080057 2.678528 22 O 2.274244 3.414859 3.493249 2.438064 4.466666 23 O 2.272531 1.203507 2.438991 3.495794 2.816524 21 22 23 21 H 0.000000 22 O 2.820472 0.000000 23 O 4.469648 4.487735 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 2.336132 0.701338 -0.695598 2 6 0 1.410770 1.368090 0.100398 3 6 0 1.408797 -1.366940 0.102780 4 6 0 2.331836 -0.703317 -0.697336 5 1 0 2.875615 1.238351 -1.472566 6 1 0 1.276837 -2.440882 -0.005462 7 1 0 1.287624 2.443356 -0.005118 8 6 0 1.030365 -0.778699 1.441686 9 1 0 0.076946 -1.183526 1.792972 10 1 0 1.780106 -1.138462 2.158586 11 6 0 1.028024 0.780458 1.442213 12 1 0 0.070357 1.181577 1.785265 13 1 0 1.772433 1.144132 2.162768 14 1 0 2.867528 -1.241785 -1.475882 15 6 0 -1.484648 -1.139433 -0.194796 16 8 0 -2.035406 0.001496 0.406293 17 6 0 -1.485016 1.138146 -0.195417 18 6 0 -0.415487 0.696584 -1.118016 19 6 0 -0.415059 -0.699502 -1.118064 20 1 0 -0.125834 1.338289 -1.937187 21 1 0 -0.119246 -1.340231 -1.935674 22 8 0 -1.871867 -2.243438 0.081156 23 8 0 -1.872308 2.244296 0.078201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1955544 0.8591794 0.6612823 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3572360278 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.70D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.009212 0.000528 -0.007926 Ang= -1.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679285917 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0092 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 0.000188507 -0.000133431 -0.000755757 2 6 0.000036823 0.000054508 0.000902574 3 6 0.001613344 -0.000575868 -0.000208478 4 6 0.000105809 0.000336913 0.000333619 5 1 0.000028707 -0.000051937 0.000050550 6 1 -0.000121940 -0.000114975 0.000220595 7 1 -0.000086504 0.000014290 -0.000187736 8 6 -0.002042762 0.000220894 0.000655664 9 1 0.000276359 0.000049768 -0.000015925 10 1 -0.000272061 0.000056771 0.000091712 11 6 -0.000020961 -0.000255042 -0.000001426 12 1 0.000028575 0.000153509 0.000124100 13 1 -0.000100804 -0.000230125 -0.000077785 14 1 0.000007989 0.000017271 0.000055972 15 6 -0.000011857 0.000308777 0.000000657 16 8 0.000599733 -0.000937877 0.000125234 17 6 -0.000581757 0.001778608 -0.000323050 18 6 -0.000104060 0.000926877 -0.000487062 19 6 -0.000384321 0.000062668 -0.000415111 20 1 -0.000048140 -0.000023252 0.000075791 21 1 -0.000190527 -0.000160967 -0.000377928 22 8 -0.000040835 0.000257392 -0.000086223 23 8 0.001120681 -0.001754772 0.000300015 ------------------------------------------------------------------- Cartesian Forces: Max 0.002042762 RMS 0.000550091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002101842 RMS 0.000280151 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 16 17 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03040 -0.00011 0.00318 0.00613 0.00855 Eigenvalues --- 0.01268 0.01333 0.01440 0.01838 0.02231 Eigenvalues --- 0.02261 0.02503 0.02690 0.03103 0.03415 Eigenvalues --- 0.03440 0.03570 0.03706 0.03841 0.04105 Eigenvalues --- 0.04148 0.04288 0.04630 0.04712 0.05751 Eigenvalues --- 0.05954 0.06176 0.06531 0.07508 0.08473 Eigenvalues --- 0.08559 0.10135 0.10358 0.10882 0.10915 Eigenvalues --- 0.12115 0.13690 0.16705 0.17611 0.20158 Eigenvalues --- 0.20295 0.21169 0.22887 0.24573 0.25082 Eigenvalues --- 0.26874 0.27673 0.33114 0.35021 0.38371 Eigenvalues --- 0.39020 0.39157 0.39216 0.39294 0.39406 Eigenvalues --- 0.39462 0.39587 0.39739 0.39871 0.51078 Eigenvalues --- 0.53892 0.62062 0.64055 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D5 D32 1 0.63712 0.54504 -0.13753 -0.13294 0.12924 D37 D31 D2 D74 D11 1 -0.12476 0.11974 -0.11534 0.11068 0.09769 RFO step: Lambda0=1.116793400D-05 Lambda=-2.32000490D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10722037 RMS(Int)= 0.00445958 Iteration 2 RMS(Cart)= 0.00577805 RMS(Int)= 0.00134565 Iteration 3 RMS(Cart)= 0.00001326 RMS(Int)= 0.00134562 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00134562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62833 -0.00001 0.00000 -0.00922 -0.00822 2.62010 R2 2.65443 -0.00020 0.00000 0.00032 0.00273 2.65716 R3 2.05547 0.00000 0.00000 0.00025 0.00025 2.05572 R4 2.05494 0.00004 0.00000 -0.00004 -0.00004 2.05489 R5 2.86109 0.00043 0.00000 -0.00329 -0.00378 2.85732 R6 4.33842 0.00051 0.00000 0.10745 0.10743 4.44585 R7 2.62705 0.00025 0.00000 0.00751 0.00881 2.63586 R8 2.05493 0.00003 0.00000 0.00001 0.00001 2.05493 R9 2.85462 0.00178 0.00000 0.05280 0.05214 2.90676 R10 4.33501 0.00079 0.00000 -0.11555 -0.11614 4.21887 R11 2.05542 0.00001 0.00000 0.00061 0.00061 2.05602 R12 2.06689 -0.00015 0.00000 -0.00058 -0.00058 2.06632 R13 2.07482 0.00013 0.00000 0.00055 0.00055 2.07537 R14 2.94638 -0.00023 0.00000 -0.00730 -0.00861 2.93778 R15 2.06638 -0.00006 0.00000 0.00060 0.00060 2.06699 R16 2.07492 -0.00007 0.00000 -0.00007 -0.00007 2.07485 R17 2.64991 -0.00087 0.00000 -0.03354 -0.03373 2.61618 R18 2.79653 -0.00043 0.00000 0.00732 0.00723 2.80376 R19 2.27154 -0.00021 0.00000 0.00100 0.00100 2.27254 R20 2.64356 0.00029 0.00000 0.02535 0.02528 2.66885 R21 2.79658 -0.00051 0.00000 -0.02032 -0.02014 2.77644 R22 2.27430 -0.00210 0.00000 -0.01803 -0.01803 2.25627 R23 2.63822 0.00047 0.00000 0.00032 -0.00055 2.63767 R24 2.04119 -0.00004 0.00000 -0.00135 -0.00135 2.03983 R25 2.04101 -0.00009 0.00000 -0.00014 -0.00014 2.04088 A1 2.06924 0.00019 0.00000 0.00011 -0.00165 2.06759 A2 2.09684 -0.00001 0.00000 0.00221 0.00317 2.10001 A3 2.08787 -0.00014 0.00000 -0.00130 -0.00069 2.08718 A4 2.08729 0.00007 0.00000 0.00882 0.00961 2.09690 A5 2.08213 0.00011 0.00000 0.02706 0.02525 2.10739 A6 1.65620 -0.00028 0.00000 -0.04033 -0.04122 1.61498 A7 2.02768 -0.00015 0.00000 -0.01402 -0.01431 2.01337 A8 1.71898 -0.00013 0.00000 0.00456 0.00576 1.72474 A9 1.72716 0.00034 0.00000 -0.01304 -0.01296 1.71420 A10 2.08832 0.00007 0.00000 0.00414 0.00394 2.09226 A11 2.08355 -0.00006 0.00000 -0.03004 -0.03200 2.05156 A12 1.65360 -0.00021 0.00000 0.04156 0.04051 1.69411 A13 2.02908 -0.00005 0.00000 -0.00428 -0.00490 2.02418 A14 1.70913 0.00009 0.00000 0.00630 0.00767 1.71680 A15 1.73071 0.00022 0.00000 0.02233 0.02249 1.75320 A16 2.06995 -0.00005 0.00000 0.00046 -0.00096 2.06899 A17 2.08798 0.00000 0.00000 -0.00394 -0.00336 2.08463 A18 2.09747 0.00005 0.00000 0.00130 0.00189 2.09936 A19 1.93790 -0.00009 0.00000 -0.01128 -0.00928 1.92862 A20 1.85466 0.00033 0.00000 0.00223 0.00318 1.85785 A21 1.97152 -0.00033 0.00000 -0.01637 -0.02100 1.95052 A22 1.83823 -0.00003 0.00000 0.01309 0.01233 1.85055 A23 1.94842 0.00021 0.00000 0.00970 0.01032 1.95874 A24 1.90548 -0.00006 0.00000 0.00477 0.00654 1.91202 A25 1.96866 0.00019 0.00000 0.01183 0.00780 1.97645 A26 1.93592 -0.00022 0.00000 -0.01198 -0.01106 1.92486 A27 1.85632 0.00017 0.00000 0.00926 0.01085 1.86716 A28 1.94792 0.00010 0.00000 0.01052 0.01176 1.95968 A29 1.90754 -0.00025 0.00000 -0.00888 -0.00777 1.89977 A30 1.84044 -0.00001 0.00000 -0.01261 -0.01319 1.82724 A31 1.88539 0.00001 0.00000 0.00513 0.00481 1.89020 A32 2.12039 -0.00016 0.00000 0.00437 0.00450 2.12489 A33 2.27718 0.00015 0.00000 -0.00944 -0.00926 2.26791 A34 1.89884 0.00019 0.00000 0.00258 0.00257 1.90141 A35 1.88605 -0.00006 0.00000 -0.00749 -0.00754 1.87851 A36 2.12045 0.00013 0.00000 -0.00559 -0.00568 2.11477 A37 2.27647 -0.00006 0.00000 0.01273 0.01272 2.28919 A38 1.72821 0.00026 0.00000 -0.04841 -0.04629 1.68193 A39 1.86739 -0.00005 0.00000 -0.03871 -0.04375 1.82365 A40 1.58620 -0.00005 0.00000 0.03545 0.03755 1.62375 A41 1.87404 -0.00024 0.00000 0.00641 0.00609 1.88013 A42 2.08213 0.00007 0.00000 0.01702 0.01672 2.09884 A43 2.20679 0.00011 0.00000 0.00023 -0.00007 2.20672 A44 1.72756 0.00020 0.00000 0.03911 0.04074 1.76829 A45 1.86625 -0.00010 0.00000 0.03959 0.03416 1.90041 A46 1.58331 0.00000 0.00000 -0.02175 -0.01900 1.56431 A47 1.87238 0.00009 0.00000 -0.00609 -0.00582 1.86656 A48 2.08735 -0.00025 0.00000 -0.02284 -0.02359 2.06376 A49 2.20601 0.00011 0.00000 0.00157 0.00091 2.20692 D1 -2.96791 -0.00005 0.00000 0.02139 0.02259 -2.94531 D2 0.62377 -0.00009 0.00000 -0.02898 -0.02895 0.59482 D3 -1.17629 -0.00035 0.00000 0.00437 0.00636 -1.16993 D4 -0.08459 0.00012 0.00000 0.02560 0.02609 -0.05850 D5 -2.77610 0.00008 0.00000 -0.02477 -0.02545 -2.80155 D6 1.70703 -0.00018 0.00000 0.00858 0.00986 1.71688 D7 -0.00699 0.00015 0.00000 -0.00962 -0.00928 -0.01628 D8 2.88409 0.00017 0.00000 -0.01911 -0.01949 2.86460 D9 -2.89167 -0.00004 0.00000 -0.01434 -0.01334 -2.90501 D10 -0.00058 -0.00002 0.00000 -0.02383 -0.02355 -0.02414 D11 -0.58525 0.00011 0.00000 0.12975 0.13031 -0.45494 D12 -2.78499 0.00000 0.00000 0.11605 0.11740 -2.66760 D13 1.50557 0.00003 0.00000 0.13172 0.13248 1.63805 D14 2.99147 0.00002 0.00000 0.07576 0.07567 3.06715 D15 0.79173 -0.00009 0.00000 0.06206 0.06276 0.85449 D16 -1.20089 -0.00006 0.00000 0.07773 0.07784 -1.12305 D17 1.17414 0.00002 0.00000 0.08166 0.07997 1.25411 D18 -1.02560 -0.00009 0.00000 0.06796 0.06706 -0.95854 D19 -3.01822 -0.00006 0.00000 0.08363 0.08214 -2.93608 D20 2.95686 -0.00005 0.00000 0.12295 0.12274 3.07960 D21 1.01278 0.00012 0.00000 0.14613 0.14356 1.15634 D22 -1.23428 0.00003 0.00000 0.14181 0.14086 -1.09341 D23 -1.21579 -0.00007 0.00000 0.12380 0.12464 -1.09115 D24 3.12332 0.00010 0.00000 0.14698 0.14546 -3.01441 D25 0.87626 0.00001 0.00000 0.14266 0.14276 1.01902 D26 0.85007 -0.00017 0.00000 0.10703 0.10790 0.95797 D27 -1.09401 0.00000 0.00000 0.13020 0.12872 -0.96529 D28 2.94212 -0.00009 0.00000 0.12589 0.12602 3.06814 D29 2.96597 0.00007 0.00000 0.03594 0.03547 3.00144 D30 0.07629 0.00005 0.00000 0.04626 0.04654 0.12283 D31 -0.61573 -0.00004 0.00000 -0.04155 -0.04128 -0.65701 D32 2.77777 -0.00005 0.00000 -0.03124 -0.03020 2.74757 D33 1.18722 0.00008 0.00000 0.00282 0.00078 1.18800 D34 -1.70246 0.00006 0.00000 0.01314 0.01185 -1.69061 D35 2.79239 -0.00007 0.00000 0.13134 0.13002 2.92240 D36 -1.50072 0.00003 0.00000 0.14246 0.14170 -1.35902 D37 0.58815 -0.00003 0.00000 0.14034 0.13973 0.72788 D38 -0.77479 -0.00015 0.00000 0.05878 0.05878 -0.71600 D39 1.21529 -0.00005 0.00000 0.06990 0.07047 1.28576 D40 -2.97903 -0.00010 0.00000 0.06778 0.06850 -2.91053 D41 1.03354 0.00006 0.00000 0.07700 0.07851 1.11205 D42 3.02362 0.00016 0.00000 0.08813 0.09020 3.11382 D43 -1.17070 0.00010 0.00000 0.08601 0.08823 -1.08247 D44 -2.95892 -0.00012 0.00000 0.12730 0.12759 -2.83133 D45 -1.01723 0.00003 0.00000 0.14728 0.14932 -0.86790 D46 1.22752 0.00012 0.00000 0.15053 0.15137 1.37889 D47 1.21506 -0.00016 0.00000 0.11313 0.11260 1.32766 D48 -3.12644 -0.00001 0.00000 0.13310 0.13434 -2.99210 D49 -0.88169 0.00008 0.00000 0.13636 0.13638 -0.74531 D50 -0.85059 -0.00019 0.00000 0.11049 0.10987 -0.74072 D51 1.09110 -0.00004 0.00000 0.13046 0.13160 1.22270 D52 -2.94734 0.00005 0.00000 0.13372 0.13365 -2.81369 D53 -0.00355 -0.00004 0.00000 -0.17747 -0.17675 -0.18030 D54 2.18973 -0.00009 0.00000 -0.17577 -0.17587 2.01386 D55 -2.06458 -0.00020 0.00000 -0.19051 -0.18998 -2.25456 D56 -2.20216 0.00017 0.00000 -0.15708 -0.15599 -2.35816 D57 -0.00889 0.00012 0.00000 -0.15538 -0.15512 -0.16401 D58 2.01999 0.00001 0.00000 -0.17012 -0.16923 1.85076 D59 2.05582 0.00013 0.00000 -0.18164 -0.18145 1.87437 D60 -2.03409 0.00007 0.00000 -0.17994 -0.18057 -2.21466 D61 -0.00521 -0.00003 0.00000 -0.19468 -0.19468 -0.19989 D62 0.11796 0.00001 0.00000 -0.01402 -0.01534 0.10262 D63 -3.04427 0.00008 0.00000 -0.01151 -0.01337 -3.05764 D64 1.86522 0.00001 0.00000 0.08596 0.08223 1.94745 D65 -0.07159 0.00001 0.00000 0.02932 0.03011 -0.04147 D66 -2.74264 0.00006 0.00000 0.07849 0.07785 -2.66478 D67 -1.25325 -0.00006 0.00000 0.08290 0.07980 -1.17344 D68 3.09313 -0.00006 0.00000 0.02625 0.02768 3.12081 D69 0.42209 -0.00001 0.00000 0.07542 0.07542 0.49751 D70 -0.11808 -0.00004 0.00000 -0.00607 -0.00485 -0.12294 D71 3.04344 -0.00006 0.00000 0.01000 0.01150 3.05494 D72 -1.86664 0.00003 0.00000 0.08370 0.08703 -1.77961 D73 0.07215 0.00001 0.00000 0.02427 0.02365 0.09580 D74 2.73860 -0.00007 0.00000 0.06671 0.06710 2.80569 D75 1.25263 0.00006 0.00000 0.06537 0.06811 1.32074 D76 -3.09177 0.00004 0.00000 0.00595 0.00474 -3.08703 D77 -0.42533 -0.00004 0.00000 0.04839 0.04818 -0.37714 D78 0.00165 -0.00008 0.00000 -0.15830 -0.15772 -0.15607 D79 1.84125 0.00014 0.00000 -0.10079 -0.09971 1.74154 D80 -1.81214 -0.00005 0.00000 -0.16303 -0.16134 -1.97348 D81 -1.83983 -0.00025 0.00000 -0.09067 -0.09128 -1.93111 D82 -0.00022 -0.00003 0.00000 -0.03317 -0.03328 -0.03350 D83 2.62957 -0.00022 0.00000 -0.09540 -0.09491 2.53466 D84 1.82066 -0.00014 0.00000 -0.14314 -0.14426 1.67640 D85 -2.62293 0.00008 0.00000 -0.08563 -0.08625 -2.70917 D86 0.00687 -0.00010 0.00000 -0.14787 -0.14788 -0.14101 Item Value Threshold Converged? Maximum Force 0.002102 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.464220 0.001800 NO RMS Displacement 0.107257 0.001200 NO Predicted change in Energy=-2.277493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.377389 0.343190 2.657357 2 6 0 0.187941 0.792835 2.104717 3 6 0 0.829867 -1.849752 1.827726 4 6 0 1.715206 -1.013512 2.507758 5 1 0 2.135657 1.053009 2.980747 6 1 0 1.124706 -2.867845 1.584726 7 1 0 -0.016188 1.859038 2.041566 8 6 0 -0.675404 -1.617349 2.042612 9 1 0 -1.258108 -2.172121 1.302129 10 1 0 -0.922476 -2.060319 3.016709 11 6 0 -1.028755 -0.103485 2.054881 12 1 0 -1.673608 0.178670 1.217648 13 1 0 -1.624514 0.114468 2.951036 14 1 0 2.737869 -1.333832 2.695648 15 6 0 -0.108785 -1.448378 -0.900500 16 8 0 -0.949558 -0.376641 -1.147685 17 6 0 -0.297680 0.815691 -0.763013 18 6 0 0.954489 0.441591 -0.091631 19 6 0 1.094852 -0.943261 -0.195205 20 1 0 1.752701 1.161008 0.010705 21 1 0 2.020576 -1.487508 -0.310094 22 8 0 -0.401415 -2.569539 -1.222305 23 8 0 -0.793402 1.883259 -0.963306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386498 0.000000 3 C 2.407710 2.733507 0.000000 4 C 1.406109 2.399557 1.394836 0.000000 5 H 1.087840 2.151446 3.385347 2.161251 0.000000 6 H 3.394869 3.814250 1.087425 2.153887 4.282989 7 H 2.149197 1.087403 3.810073 3.386238 2.482375 8 C 2.904408 2.560900 1.538190 2.509183 3.989107 9 H 3.887065 3.395021 2.177111 3.411233 4.973617 10 H 3.345948 3.194565 2.128080 2.883089 4.364205 11 C 2.520323 1.512026 2.560376 2.926188 3.494026 12 H 3.377634 2.151617 3.279341 3.817033 4.287597 13 H 3.024894 2.112210 3.338259 3.552825 3.875646 14 H 2.159810 3.372543 2.158689 1.088002 2.478094 15 C 4.251679 3.760640 2.912968 3.890023 5.134056 16 O 4.517874 3.638640 3.766893 4.568243 5.348496 17 C 3.837713 2.908647 3.884311 4.253897 4.471374 18 C 2.783068 2.352640 2.991607 3.074548 3.347910 19 C 3.141958 3.020954 2.232531 2.774128 3.892948 20 H 2.795434 2.639869 3.635638 3.311377 2.996576 21 H 3.545548 3.793393 2.473718 2.873711 4.158979 22 O 5.167196 4.766758 3.367022 4.562311 6.101249 23 O 4.493700 3.400709 4.935608 5.170366 4.982394 6 7 8 9 10 6 H 0.000000 7 H 4.884032 0.000000 8 C 2.239151 3.538338 0.000000 9 H 2.498339 4.282449 1.093448 0.000000 10 H 2.625572 4.139278 1.098240 1.750694 0.000000 11 C 3.535553 2.208385 1.554604 2.213254 2.183028 12 H 4.152898 2.499903 2.214195 2.388722 2.968820 13 H 4.280095 2.541136 2.173761 2.842822 2.286235 14 H 2.487899 4.266975 3.486728 4.314216 3.745529 15 C 3.116526 4.427564 3.001918 2.587725 4.047355 16 O 4.239663 4.005092 3.434023 3.052956 4.491958 17 C 4.593854 3.005573 3.732813 3.756894 4.790417 18 C 3.713693 2.738960 3.383900 3.697247 4.409572 19 C 2.621654 3.753723 2.931898 3.047708 3.953963 20 H 4.370764 2.782195 4.212316 4.673595 5.154568 21 H 2.509632 4.569254 3.580557 3.717220 4.478535 22 O 3.208965 5.514848 3.411952 2.695298 4.301168 23 O 5.722289 3.103852 4.615595 4.668431 5.604371 11 12 13 14 15 11 C 0.000000 12 H 1.093803 0.000000 13 H 1.097965 1.735272 0.000000 14 H 4.013951 4.892165 4.603606 0.000000 15 C 3.374812 3.095562 4.424280 4.587902 0.000000 16 O 3.215170 2.535235 4.182855 5.411520 1.384421 17 C 3.052848 2.494391 4.005791 5.079109 2.276092 18 C 2.972857 2.947919 4.002011 3.755197 2.314476 19 C 3.205904 3.304429 4.290988 3.347997 1.483687 20 H 3.676152 3.763149 4.598519 3.795221 3.332315 21 H 4.099640 4.330951 5.146648 3.093964 2.210043 22 O 4.149088 3.889022 5.110445 5.170342 1.202578 23 O 3.621048 2.904642 4.375093 6.017266 3.401830 16 17 18 19 20 16 O 0.000000 17 C 1.412294 0.000000 18 C 2.325972 1.469228 0.000000 19 C 2.325487 2.314188 1.395795 0.000000 20 H 3.317896 2.218546 1.079433 2.214297 0.000000 21 H 3.279830 3.299117 2.214880 1.079986 2.681288 22 O 2.261600 3.417820 3.490530 2.436910 4.480794 23 O 2.272779 1.193967 2.427621 3.484924 2.820103 21 22 23 21 H 0.000000 22 O 2.805167 0.000000 23 O 4.439283 4.477515 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 2.251404 0.981420 -0.558807 2 6 0 1.277060 1.412283 0.328542 3 6 0 1.519139 -1.271690 -0.129444 4 6 0 2.371654 -0.397885 -0.804167 5 1 0 2.740750 1.689894 -1.223637 6 1 0 1.501813 -2.325678 -0.396467 7 1 0 1.035333 2.469872 0.402823 8 6 0 1.173801 -0.941308 1.332614 9 1 0 0.340109 -1.558730 1.678125 10 1 0 2.042929 -1.241876 1.932952 11 6 0 0.903614 0.576594 1.532031 12 1 0 -0.129842 0.778506 1.828012 13 1 0 1.509815 0.937259 2.373441 14 1 0 2.934614 -0.739930 -1.670094 15 6 0 -1.391414 -1.182708 -0.207811 16 8 0 -2.025726 -0.112891 0.400268 17 6 0 -1.566854 1.086520 -0.187456 18 6 0 -0.468048 0.742854 -1.100226 19 6 0 -0.370300 -0.648872 -1.142514 20 1 0 -0.171951 1.430260 -1.878028 21 1 0 -0.099603 -1.247283 -1.999834 22 8 0 -1.674776 -2.320752 0.058189 23 8 0 -2.037537 2.141700 0.113560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1969453 0.8629840 0.6656382 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.4508337772 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.94D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998377 -0.044197 -0.000478 -0.035926 Ang= -6.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.677864344 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0091 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 0.002256358 -0.003309318 0.000709994 2 6 -0.001886066 0.001932274 -0.000244112 3 6 -0.009723564 0.001448644 0.004535606 4 6 -0.000257304 0.000034074 -0.001471357 5 1 -0.000301489 0.000092791 -0.000171069 6 1 0.000148805 0.000217619 0.000278348 7 1 0.001151508 0.000445995 0.000086254 8 6 0.010491773 -0.001156557 -0.002536513 9 1 -0.000018197 0.001090512 -0.000270259 10 1 0.000578712 0.000242428 -0.000568093 11 6 -0.002000825 -0.000155426 0.000078718 12 1 -0.000217959 -0.001157949 0.000285802 13 1 0.000626914 0.000735810 0.000533793 14 1 -0.000141623 -0.000070486 0.000344173 15 6 0.001547694 -0.002089812 -0.000516225 16 8 -0.002623988 0.004957142 -0.001462767 17 6 0.002089191 -0.011282248 0.002780788 18 6 0.000605096 -0.000705881 -0.000200626 19 6 0.002022115 -0.002695788 0.001078221 20 1 -0.000401575 0.000911431 0.000205856 21 1 0.001066227 0.000632533 0.000319003 22 8 0.000321287 -0.001814569 -0.000621680 23 8 -0.005333091 0.011696781 -0.003173854 ------------------------------------------------------------------- Cartesian Forces: Max 0.011696781 RMS 0.003062330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013206648 RMS 0.001496297 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03024 0.00079 0.00331 0.00644 0.00853 Eigenvalues --- 0.01268 0.01333 0.01440 0.01837 0.02220 Eigenvalues --- 0.02266 0.02503 0.02689 0.03113 0.03377 Eigenvalues --- 0.03432 0.03557 0.03694 0.03837 0.04106 Eigenvalues --- 0.04133 0.04270 0.04623 0.04702 0.05711 Eigenvalues --- 0.05898 0.06158 0.06525 0.07484 0.08424 Eigenvalues --- 0.08545 0.10074 0.10346 0.10850 0.10911 Eigenvalues --- 0.12086 0.13612 0.16594 0.17155 0.20104 Eigenvalues --- 0.20319 0.21173 0.22864 0.24543 0.25018 Eigenvalues --- 0.26854 0.27611 0.32624 0.34693 0.38370 Eigenvalues --- 0.39019 0.39157 0.39216 0.39293 0.39398 Eigenvalues --- 0.39460 0.39588 0.39738 0.39861 0.50695 Eigenvalues --- 0.53753 0.62138 0.64177 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D5 D32 1 -0.63588 -0.54579 0.13864 0.13511 -0.12695 D37 D31 D2 D74 D11 1 0.12091 -0.11677 0.11663 -0.11355 -0.10044 RFO step: Lambda0=8.064687716D-06 Lambda=-2.22160402D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04152995 RMS(Int)= 0.00072373 Iteration 2 RMS(Cart)= 0.00097098 RMS(Int)= 0.00023467 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00023467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62010 0.00192 0.00000 0.01235 0.01256 2.63266 R2 2.65716 -0.00146 0.00000 -0.00844 -0.00798 2.64919 R3 2.05572 -0.00020 0.00000 -0.00029 -0.00029 2.05543 R4 2.05489 0.00022 0.00000 0.00016 0.00016 2.05506 R5 2.85732 -0.00012 0.00000 0.00302 0.00289 2.86021 R6 4.44585 -0.00004 0.00000 -0.06508 -0.06500 4.38084 R7 2.63586 -0.00121 0.00000 -0.00464 -0.00442 2.63144 R8 2.05493 -0.00023 0.00000 -0.00004 -0.00004 2.05489 R9 2.90676 -0.00916 0.00000 -0.05553 -0.05564 2.85111 R10 4.21887 0.00111 0.00000 0.06091 0.06071 4.27958 R11 2.05602 -0.00005 0.00000 -0.00051 -0.00051 2.05552 R12 2.06632 -0.00036 0.00000 0.00055 0.00055 2.06687 R13 2.07537 -0.00073 0.00000 -0.00069 -0.00069 2.07469 R14 2.93778 0.00029 0.00000 0.00918 0.00892 2.94670 R15 2.06699 -0.00039 0.00000 -0.00120 -0.00120 2.06579 R16 2.07485 0.00024 0.00000 0.00017 0.00017 2.07502 R17 2.61618 0.00508 0.00000 0.03152 0.03142 2.64760 R18 2.80376 0.00183 0.00000 0.00057 0.00042 2.80419 R19 2.27254 0.00178 0.00000 -0.00030 -0.00030 2.27225 R20 2.66885 -0.00081 0.00000 -0.02005 -0.01997 2.64888 R21 2.77644 0.00326 0.00000 0.01594 0.01609 2.79252 R22 2.25627 0.01321 0.00000 0.02032 0.02032 2.27659 R23 2.63767 0.00179 0.00000 0.00627 0.00611 2.64379 R24 2.03983 0.00033 0.00000 0.00104 0.00104 2.04087 R25 2.04088 0.00056 0.00000 0.00130 0.00130 2.04218 A1 2.06759 -0.00012 0.00000 0.00427 0.00400 2.07158 A2 2.10001 -0.00026 0.00000 -0.00618 -0.00600 2.09402 A3 2.08718 0.00041 0.00000 0.00172 0.00177 2.08896 A4 2.09690 0.00013 0.00000 -0.00775 -0.00759 2.08931 A5 2.10739 -0.00122 0.00000 -0.01525 -0.01549 2.09190 A6 1.61498 0.00022 0.00000 0.02384 0.02367 1.63866 A7 2.01337 0.00112 0.00000 0.01463 0.01447 2.02784 A8 1.72474 -0.00024 0.00000 -0.00479 -0.00466 1.72008 A9 1.71420 -0.00013 0.00000 0.00121 0.00144 1.71564 A10 2.09226 -0.00060 0.00000 -0.00770 -0.00771 2.08455 A11 2.05156 0.00035 0.00000 0.01291 0.01267 2.06422 A12 1.69411 0.00013 0.00000 -0.01447 -0.01478 1.67932 A13 2.02418 0.00024 0.00000 0.00862 0.00843 2.03261 A14 1.71680 -0.00019 0.00000 -0.00483 -0.00464 1.71216 A15 1.75320 0.00006 0.00000 -0.00839 -0.00818 1.74501 A16 2.06899 0.00026 0.00000 -0.00169 -0.00197 2.06702 A17 2.08463 -0.00013 0.00000 0.00304 0.00312 2.08774 A18 2.09936 -0.00005 0.00000 0.00238 0.00242 2.10178 A19 1.92862 -0.00012 0.00000 0.01180 0.01215 1.94077 A20 1.85785 -0.00142 0.00000 -0.00842 -0.00843 1.84942 A21 1.95052 0.00259 0.00000 0.01986 0.01951 1.97003 A22 1.85055 0.00070 0.00000 -0.00231 -0.00244 1.84812 A23 1.95874 -0.00135 0.00000 -0.01264 -0.01293 1.94581 A24 1.91202 -0.00052 0.00000 -0.00967 -0.00944 1.90258 A25 1.97645 -0.00162 0.00000 -0.01017 -0.01056 1.96589 A26 1.92486 0.00132 0.00000 0.01001 0.00978 1.93465 A27 1.86716 -0.00018 0.00000 -0.00303 -0.00270 1.86446 A28 1.95968 -0.00034 0.00000 -0.01507 -0.01475 1.94493 A29 1.89977 0.00105 0.00000 0.01219 0.01213 1.91190 A30 1.82724 -0.00010 0.00000 0.00827 0.00825 1.83549 A31 1.89020 0.00007 0.00000 -0.00155 -0.00180 1.88840 A32 2.12489 0.00069 0.00000 -0.00297 -0.00286 2.12203 A33 2.26791 -0.00076 0.00000 0.00465 0.00476 2.27267 A34 1.90141 -0.00028 0.00000 -0.00199 -0.00200 1.89941 A35 1.87851 0.00036 0.00000 0.00447 0.00455 1.88306 A36 2.11477 -0.00058 0.00000 0.00568 0.00549 2.12027 A37 2.28919 0.00026 0.00000 -0.00925 -0.00944 2.27975 A38 1.68193 0.00074 0.00000 0.03119 0.03143 1.71336 A39 1.82365 -0.00019 0.00000 0.02441 0.02355 1.84720 A40 1.62375 -0.00063 0.00000 -0.02685 -0.02652 1.59723 A41 1.88013 0.00052 0.00000 0.00055 0.00017 1.88030 A42 2.09884 -0.00056 0.00000 -0.01361 -0.01350 2.08534 A43 2.20672 0.00012 0.00000 0.00167 0.00165 2.20838 A44 1.76829 0.00114 0.00000 0.00635 0.00648 1.77477 A45 1.90041 -0.00043 0.00000 -0.01757 -0.01835 1.88206 A46 1.56431 0.00012 0.00000 0.01161 0.01195 1.57626 A47 1.86656 -0.00061 0.00000 -0.00209 -0.00173 1.86483 A48 2.06376 0.00020 0.00000 0.00793 0.00776 2.07152 A49 2.20692 0.00003 0.00000 -0.00551 -0.00562 2.20130 D1 -2.94531 -0.00013 0.00000 -0.00585 -0.00538 -2.95070 D2 0.59482 -0.00047 0.00000 0.01523 0.01538 0.61020 D3 -1.16993 -0.00026 0.00000 0.00163 0.00203 -1.16790 D4 -0.05850 0.00006 0.00000 -0.00636 -0.00609 -0.06459 D5 -2.80155 -0.00028 0.00000 0.01472 0.01467 -2.78688 D6 1.71688 -0.00007 0.00000 0.00111 0.00132 1.71820 D7 -0.01628 -0.00016 0.00000 -0.00641 -0.00627 -0.02255 D8 2.86460 0.00018 0.00000 0.00972 0.00968 2.87428 D9 -2.90501 -0.00025 0.00000 -0.00471 -0.00439 -2.90940 D10 -0.02414 0.00009 0.00000 0.01141 0.01156 -0.01258 D11 -0.45494 -0.00018 0.00000 -0.04370 -0.04341 -0.49835 D12 -2.66760 0.00047 0.00000 -0.02367 -0.02337 -2.69097 D13 1.63805 0.00004 0.00000 -0.03669 -0.03648 1.60157 D14 3.06715 -0.00032 0.00000 -0.01910 -0.01887 3.04828 D15 0.85449 0.00033 0.00000 0.00092 0.00117 0.85566 D16 -1.12305 -0.00010 0.00000 -0.01209 -0.01193 -1.13498 D17 1.25411 -0.00028 0.00000 -0.01817 -0.01820 1.23591 D18 -0.95854 0.00037 0.00000 0.00186 0.00184 -0.95670 D19 -2.93608 -0.00006 0.00000 -0.01116 -0.01127 -2.94735 D20 3.07960 -0.00021 0.00000 -0.04571 -0.04553 3.03407 D21 1.15634 -0.00095 0.00000 -0.06138 -0.06194 1.09440 D22 -1.09341 -0.00078 0.00000 -0.05986 -0.05998 -1.15339 D23 -1.09115 -0.00006 0.00000 -0.04938 -0.04903 -1.14018 D24 -3.01441 -0.00080 0.00000 -0.06505 -0.06544 -3.07985 D25 1.01902 -0.00064 0.00000 -0.06352 -0.06348 0.95554 D26 0.95797 0.00101 0.00000 -0.03501 -0.03475 0.92322 D27 -0.96529 0.00027 0.00000 -0.05068 -0.05116 -1.01645 D28 3.06814 0.00044 0.00000 -0.04916 -0.04919 3.01894 D29 3.00144 0.00007 0.00000 -0.01498 -0.01498 2.98646 D30 0.12283 -0.00026 0.00000 -0.03134 -0.03116 0.09167 D31 -0.65701 0.00013 0.00000 0.01635 0.01626 -0.64075 D32 2.74757 -0.00020 0.00000 0.00000 0.00008 2.74764 D33 1.18800 0.00038 0.00000 0.00183 0.00152 1.18952 D34 -1.69061 0.00005 0.00000 -0.01453 -0.01466 -1.70527 D35 2.92240 0.00000 0.00000 -0.03377 -0.03386 2.88854 D36 -1.35902 -0.00001 0.00000 -0.03524 -0.03537 -1.39439 D37 0.72788 -0.00007 0.00000 -0.04103 -0.04121 0.68666 D38 -0.71600 -0.00019 0.00000 -0.00856 -0.00837 -0.72437 D39 1.28576 -0.00021 0.00000 -0.01002 -0.00988 1.27588 D40 -2.91053 -0.00026 0.00000 -0.01581 -0.01572 -2.92625 D41 1.11205 -0.00031 0.00000 -0.01604 -0.01564 1.09642 D42 3.11382 -0.00032 0.00000 -0.01750 -0.01715 3.09667 D43 -1.08247 -0.00038 0.00000 -0.02329 -0.02299 -1.10546 D44 -2.83133 -0.00059 0.00000 -0.05718 -0.05693 -2.88825 D45 -0.86790 -0.00091 0.00000 -0.06293 -0.06252 -0.93042 D46 1.37889 -0.00094 0.00000 -0.06858 -0.06840 1.31049 D47 1.32766 0.00004 0.00000 -0.04444 -0.04435 1.28331 D48 -2.99210 -0.00028 0.00000 -0.05018 -0.04994 -3.04204 D49 -0.74531 -0.00030 0.00000 -0.05583 -0.05582 -0.80113 D50 -0.74072 -0.00017 0.00000 -0.04985 -0.04972 -0.79045 D51 1.22270 -0.00049 0.00000 -0.05560 -0.05532 1.16738 D52 -2.81369 -0.00052 0.00000 -0.06125 -0.06120 -2.87489 D53 -0.18030 0.00048 0.00000 0.05543 0.05570 -0.12460 D54 2.01386 0.00068 0.00000 0.04835 0.04858 2.06244 D55 -2.25456 0.00101 0.00000 0.05735 0.05756 -2.19700 D56 -2.35816 -0.00032 0.00000 0.03413 0.03438 -2.32378 D57 -0.16401 -0.00013 0.00000 0.02704 0.02726 -0.13674 D58 1.85076 0.00020 0.00000 0.03604 0.03624 1.88700 D59 1.87437 -0.00002 0.00000 0.05098 0.05104 1.92541 D60 -2.21466 0.00017 0.00000 0.04390 0.04392 -2.17074 D61 -0.19989 0.00050 0.00000 0.05289 0.05290 -0.14700 D62 0.10262 -0.00011 0.00000 0.01496 0.01479 0.11741 D63 -3.05764 0.00004 0.00000 0.02198 0.02174 -3.03589 D64 1.94745 -0.00040 0.00000 -0.03735 -0.03788 1.90957 D65 -0.04147 -0.00019 0.00000 -0.01990 -0.01974 -0.06122 D66 -2.66478 0.00042 0.00000 -0.01826 -0.01819 -2.68298 D67 -1.17344 -0.00059 0.00000 -0.04502 -0.04552 -1.21897 D68 3.12081 -0.00038 0.00000 -0.02757 -0.02738 3.09343 D69 0.49751 0.00023 0.00000 -0.02593 -0.02583 0.47167 D70 -0.12294 0.00047 0.00000 -0.00399 -0.00382 -0.12676 D71 3.05494 -0.00034 0.00000 -0.02648 -0.02645 3.02850 D72 -1.77961 -0.00068 0.00000 -0.04607 -0.04569 -1.82530 D73 0.09580 -0.00050 0.00000 -0.00824 -0.00833 0.08747 D74 2.80569 -0.00028 0.00000 -0.03083 -0.03066 2.77503 D75 1.32074 0.00022 0.00000 -0.02004 -0.01980 1.30094 D76 -3.08703 0.00040 0.00000 0.01780 0.01756 -3.06947 D77 -0.37714 0.00062 0.00000 -0.00479 -0.00477 -0.38191 D78 -0.15607 0.00060 0.00000 0.06287 0.06311 -0.09296 D79 1.74154 0.00143 0.00000 0.06148 0.06177 1.80331 D80 -1.97348 0.00079 0.00000 0.06501 0.06538 -1.90810 D81 -1.93111 -0.00031 0.00000 0.01909 0.01905 -1.91206 D82 -0.03350 0.00052 0.00000 0.01770 0.01771 -0.01579 D83 2.53466 -0.00012 0.00000 0.02122 0.02132 2.55599 D84 1.67640 -0.00034 0.00000 0.04836 0.04827 1.72467 D85 -2.70917 0.00049 0.00000 0.04697 0.04693 -2.66225 D86 -0.14101 -0.00015 0.00000 0.05049 0.05054 -0.09047 Item Value Threshold Converged? Maximum Force 0.013207 0.000450 NO RMS Force 0.001496 0.000300 NO Maximum Displacement 0.191772 0.001800 NO RMS Displacement 0.041491 0.001200 NO Predicted change in Energy=-1.259105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396539 0.325171 2.658669 2 6 0 0.213448 0.803091 2.099441 3 6 0 0.800416 -1.855421 1.850674 4 6 0 1.705316 -1.035198 2.519587 5 1 0 2.167865 1.022849 2.977037 6 1 0 1.084524 -2.875952 1.605230 7 1 0 0.040489 1.875025 2.038811 8 6 0 -0.673812 -1.594425 2.037334 9 1 0 -1.266943 -2.118776 1.282672 10 1 0 -0.941584 -2.049751 2.999783 11 6 0 -1.019549 -0.074532 2.080798 12 1 0 -1.685338 0.207346 1.260866 13 1 0 -1.582084 0.148165 2.997139 14 1 0 2.717308 -1.379982 2.719991 15 6 0 -0.060929 -1.472880 -0.942869 16 8 0 -0.950833 -0.416890 -1.179293 17 6 0 -0.351383 0.780962 -0.766200 18 6 0 0.913520 0.442924 -0.081025 19 6 0 1.105268 -0.938020 -0.197281 20 1 0 1.684519 1.193414 0.012201 21 1 0 2.055893 -1.443769 -0.288856 22 8 0 -0.299934 -2.592286 -1.311139 23 8 0 -0.871356 1.848150 -0.971344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393143 0.000000 3 C 2.400666 2.733881 0.000000 4 C 1.401888 2.404476 1.392499 0.000000 5 H 1.087684 2.153652 3.379800 2.158418 0.000000 6 H 3.384417 3.812923 1.087402 2.147046 4.272720 7 H 2.150615 1.087490 3.811708 3.387063 2.476328 8 C 2.890892 2.557181 1.508745 2.491095 3.975965 9 H 3.867865 3.375793 2.160082 3.396826 4.953644 10 H 3.350139 3.206778 2.095897 2.875063 4.371506 11 C 2.516183 1.513556 2.556716 2.922380 3.488137 12 H 3.386104 2.159516 3.283574 3.824243 4.296215 13 H 3.003013 2.111569 3.317386 3.526387 3.850661 14 H 2.157716 3.379380 2.157830 1.087734 2.478217 15 C 4.281153 3.809327 2.948243 3.911495 5.153819 16 O 4.559689 3.687004 3.783775 4.595558 5.392050 17 C 3.872042 2.920859 3.889111 4.280753 4.518511 18 C 2.784438 2.318243 3.004437 3.094344 3.355806 19 C 3.136390 3.016909 2.264659 2.784039 3.879486 20 H 2.800103 2.583209 3.668381 3.354718 3.008815 21 H 3.500257 3.761242 2.514611 2.859578 4.094240 22 O 5.210465 4.839855 3.427944 4.595652 6.127616 23 O 4.543105 3.420331 4.947226 5.209562 5.050514 6 7 8 9 10 6 H 0.000000 7 H 4.883625 0.000000 8 C 2.218281 3.542219 0.000000 9 H 2.491336 4.269845 1.093738 0.000000 10 H 2.594707 4.158342 1.097876 1.749027 0.000000 11 C 3.535710 2.219509 1.559326 2.208426 2.179932 12 H 4.159021 2.522862 2.207366 2.363551 2.944739 13 H 4.265384 2.556009 2.186963 2.859675 2.289341 14 H 2.479234 4.269009 3.465790 4.299530 3.730197 15 C 3.126257 4.484325 3.044998 2.612409 4.080789 16 O 4.235946 4.073302 3.436571 3.009587 4.486759 17 C 4.588958 3.036219 3.688662 3.666689 4.748042 18 C 3.726612 2.703109 3.340338 3.629930 4.375639 19 C 2.646707 3.747944 2.930785 3.035099 3.955600 20 H 4.411063 2.697142 4.175517 4.614740 5.132269 21 H 2.565593 4.527061 3.589589 3.737188 4.490794 22 O 3.240741 5.594186 3.513941 2.808411 4.392051 23 O 5.725499 3.145348 4.576296 4.579692 5.564927 11 12 13 14 15 11 C 0.000000 12 H 1.093169 0.000000 13 H 1.098053 1.740347 0.000000 14 H 4.009597 4.902240 4.571304 0.000000 15 C 3.466539 3.212213 4.523866 4.598236 0.000000 16 O 3.278739 2.623652 4.261497 5.439414 1.401050 17 C 3.046919 2.493486 4.009711 5.122507 2.279337 18 C 2.945844 2.934320 3.973666 3.797674 2.315735 19 C 3.232662 3.350454 4.313465 3.362214 1.483911 20 H 3.633011 3.726585 4.546768 3.875713 3.326841 21 H 4.116845 4.373172 5.154308 3.081347 2.215742 22 O 4.285110 4.046294 5.264527 5.179135 1.202421 23 O 3.610296 2.887485 4.375379 6.076619 3.418602 16 17 18 19 20 16 O 0.000000 17 C 1.401725 0.000000 18 C 2.328366 1.477741 0.000000 19 C 2.337408 2.323876 1.399031 0.000000 20 H 3.310259 2.218315 1.079984 2.218654 0.000000 21 H 3.299660 3.312441 2.215359 1.080674 2.680166 22 O 2.274511 3.417368 3.492585 2.439645 4.474461 23 O 2.275953 1.204718 2.439900 3.502707 2.815765 21 22 23 21 H 0.000000 22 O 2.813196 0.000000 23 O 4.457724 4.489928 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 2.293753 0.874430 -0.626808 2 6 0 1.330255 1.405227 0.228046 3 6 0 1.499269 -1.311128 -0.030714 4 6 0 2.372063 -0.517827 -0.770956 5 1 0 2.801862 1.519313 -1.340256 6 1 0 1.443664 -2.377874 -0.234197 7 1 0 1.133008 2.474648 0.220019 8 6 0 1.152021 -0.875197 1.371318 9 1 0 0.282608 -1.419577 1.750839 10 1 0 1.997292 -1.182220 2.001068 11 6 0 0.959387 0.667127 1.496320 12 1 0 -0.057243 0.918673 1.809698 13 1 0 1.609466 1.055248 2.291606 14 1 0 2.930892 -0.941622 -1.602385 15 6 0 -1.441080 -1.173578 -0.196740 16 8 0 -2.046137 -0.064826 0.409492 17 6 0 -1.545855 1.103303 -0.182139 18 6 0 -0.447094 0.716884 -1.091600 19 6 0 -0.385707 -0.680585 -1.116054 20 1 0 -0.154089 1.387239 -1.886043 21 1 0 -0.109157 -1.291429 -1.963547 22 8 0 -1.782507 -2.297113 0.061934 23 8 0 -1.996403 2.187646 0.087219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1980799 0.8512858 0.6560463 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.1420829335 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.91D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 0.019010 -0.001032 0.013108 Ang= 2.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.678886293 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0092 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 -0.000973735 0.001717484 -0.000613602 2 6 0.001125472 -0.000612836 0.000000402 3 6 0.002808094 -0.000663673 -0.000526186 4 6 0.000738885 -0.000605631 -0.000444426 5 1 0.000032357 0.000038249 -0.000087221 6 1 -0.000357582 -0.000145043 0.000162457 7 1 0.000120152 -0.000008976 0.000005188 8 6 -0.003646701 0.001118407 0.000813874 9 1 0.000324247 0.000132078 -0.000232936 10 1 -0.000814368 -0.000381445 -0.000155962 11 6 0.000347871 -0.000509276 -0.000717680 12 1 -0.000341586 0.000388071 0.000394151 13 1 0.000331089 -0.000633684 0.000176707 14 1 -0.000037169 -0.000043205 -0.000046884 15 6 -0.000046316 -0.000141299 -0.000024024 16 8 0.000523153 -0.000628492 0.000248741 17 6 -0.000695036 0.002640460 -0.000856040 18 6 -0.000605926 0.000351146 0.000587113 19 6 -0.000340499 0.000821936 -0.000255526 20 1 -0.000049584 0.000031211 -0.000346427 21 1 -0.000044302 0.000186376 0.000349725 22 8 -0.000071239 0.001026626 0.000423450 23 8 0.001672725 -0.004078483 0.001145106 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078483 RMS 0.000984034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004529798 RMS 0.000544635 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03037 -0.00389 0.00297 0.00700 0.00852 Eigenvalues --- 0.01279 0.01349 0.01420 0.01844 0.02235 Eigenvalues --- 0.02281 0.02540 0.02689 0.03140 0.03416 Eigenvalues --- 0.03462 0.03592 0.03724 0.03871 0.04118 Eigenvalues --- 0.04154 0.04283 0.04649 0.04732 0.05728 Eigenvalues --- 0.05962 0.06170 0.06563 0.07497 0.08433 Eigenvalues --- 0.08615 0.10135 0.10406 0.10904 0.10922 Eigenvalues --- 0.12173 0.13727 0.16651 0.17403 0.20128 Eigenvalues --- 0.20762 0.21175 0.22929 0.24571 0.25026 Eigenvalues --- 0.26871 0.27672 0.32789 0.34831 0.38371 Eigenvalues --- 0.39020 0.39157 0.39217 0.39293 0.39402 Eigenvalues --- 0.39461 0.39589 0.39739 0.39866 0.50837 Eigenvalues --- 0.53807 0.62283 0.64638 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D5 D32 1 -0.61764 -0.56839 0.13772 0.13280 -0.12286 D2 D31 D37 D11 D74 1 0.12035 -0.11551 0.11530 -0.10831 -0.10827 RFO step: Lambda0=3.915617036D-06 Lambda=-4.50598471D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09189287 RMS(Int)= 0.00319838 Iteration 2 RMS(Cart)= 0.00414469 RMS(Int)= 0.00084588 Iteration 3 RMS(Cart)= 0.00000605 RMS(Int)= 0.00084587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63266 -0.00110 0.00000 -0.02594 -0.02576 2.60690 R2 2.64919 0.00102 0.00000 0.01625 0.01622 2.66541 R3 2.05543 0.00002 0.00000 0.00005 0.00005 2.05548 R4 2.05506 -0.00003 0.00000 -0.00021 -0.00021 2.05485 R5 2.86021 0.00061 0.00000 0.00001 0.00035 2.86055 R6 4.38084 -0.00052 0.00000 0.02065 0.02040 4.40125 R7 2.63144 0.00024 0.00000 -0.00141 -0.00162 2.62982 R8 2.05489 0.00001 0.00000 -0.00006 -0.00006 2.05483 R9 2.85111 0.00319 0.00000 0.05117 0.05108 2.90220 R10 4.27958 -0.00053 0.00000 0.00892 0.00899 4.28858 R11 2.05552 -0.00003 0.00000 -0.00020 -0.00020 2.05531 R12 2.06687 -0.00008 0.00000 -0.00106 -0.00106 2.06580 R13 2.07469 0.00022 0.00000 0.00072 0.00072 2.07540 R14 2.94670 -0.00079 0.00000 -0.01375 -0.01342 2.93328 R15 2.06579 0.00001 0.00000 0.00102 0.00102 2.06681 R16 2.07502 -0.00015 0.00000 -0.00025 -0.00025 2.07477 R17 2.64760 -0.00126 0.00000 -0.02064 -0.02056 2.62704 R18 2.80419 -0.00063 0.00000 -0.00994 -0.00981 2.79438 R19 2.27225 -0.00107 0.00000 -0.00261 -0.00261 2.26963 R20 2.64888 -0.00036 0.00000 0.00484 0.00477 2.65364 R21 2.79252 -0.00113 0.00000 -0.00820 -0.00834 2.78419 R22 2.27659 -0.00453 0.00000 -0.02174 -0.02174 2.25484 R23 2.64379 -0.00065 0.00000 -0.01057 -0.01086 2.63292 R24 2.04087 -0.00004 0.00000 -0.00056 -0.00056 2.04031 R25 2.04218 -0.00016 0.00000 -0.00208 -0.00208 2.04010 A1 2.07158 -0.00002 0.00000 -0.00365 -0.00411 2.06747 A2 2.09402 -0.00002 0.00000 0.00633 0.00650 2.10052 A3 2.08896 0.00006 0.00000 0.00084 0.00097 2.08993 A4 2.08931 -0.00019 0.00000 0.00141 0.00122 2.09053 A5 2.09190 0.00050 0.00000 0.00605 0.00608 2.09798 A6 1.63866 -0.00025 0.00000 0.00637 0.00595 1.64461 A7 2.02784 -0.00026 0.00000 -0.00959 -0.00927 2.01857 A8 1.72008 0.00012 0.00000 0.00349 0.00486 1.72494 A9 1.71564 0.00004 0.00000 -0.00439 -0.00581 1.70983 A10 2.08455 0.00006 0.00000 0.00756 0.00737 2.09192 A11 2.06422 0.00023 0.00000 0.01978 0.01914 2.08336 A12 1.67932 -0.00048 0.00000 -0.03402 -0.03404 1.64528 A13 2.03261 -0.00016 0.00000 -0.01153 -0.01119 2.02142 A14 1.71216 0.00020 0.00000 0.00339 0.00461 1.71677 A15 1.74501 0.00001 0.00000 -0.00207 -0.00325 1.74176 A16 2.06702 -0.00019 0.00000 0.00599 0.00515 2.07217 A17 2.08774 0.00018 0.00000 0.00069 0.00105 2.08879 A18 2.10178 0.00001 0.00000 -0.00715 -0.00673 2.09506 A19 1.94077 0.00014 0.00000 -0.01116 -0.01046 1.93031 A20 1.84942 0.00058 0.00000 0.01419 0.01504 1.86446 A21 1.97003 -0.00092 0.00000 -0.01169 -0.01395 1.95608 A22 1.84812 -0.00027 0.00000 -0.01016 -0.01052 1.83759 A23 1.94581 0.00041 0.00000 0.01210 0.01211 1.95792 A24 1.90258 0.00011 0.00000 0.00738 0.00863 1.91121 A25 1.96589 0.00071 0.00000 0.01930 0.01751 1.98341 A26 1.93465 -0.00047 0.00000 -0.01316 -0.01259 1.92205 A27 1.86446 0.00015 0.00000 -0.00459 -0.00416 1.86030 A28 1.94493 0.00010 0.00000 0.01343 0.01318 1.95811 A29 1.91190 -0.00064 0.00000 -0.02156 -0.02012 1.89178 A30 1.83549 0.00010 0.00000 0.00427 0.00401 1.83950 A31 1.88840 0.00005 0.00000 -0.00264 -0.00271 1.88570 A32 2.12203 -0.00027 0.00000 -0.00036 -0.00042 2.12162 A33 2.27267 0.00022 0.00000 0.00283 0.00283 2.27550 A34 1.89941 -0.00021 0.00000 0.00001 0.00004 1.89944 A35 1.88306 0.00033 0.00000 0.00407 0.00361 1.88668 A36 2.12027 -0.00024 0.00000 -0.00706 -0.00696 2.11330 A37 2.27975 -0.00009 0.00000 0.00272 0.00288 2.28263 A38 1.71336 -0.00007 0.00000 0.01746 0.01893 1.73229 A39 1.84720 0.00003 0.00000 0.00651 0.00319 1.85039 A40 1.59723 0.00008 0.00000 -0.02134 -0.01993 1.57730 A41 1.88030 -0.00034 0.00000 -0.00964 -0.00950 1.87080 A42 2.08534 0.00023 0.00000 0.00850 0.00820 2.09354 A43 2.20838 0.00009 0.00000 0.00196 0.00235 2.21072 A44 1.77477 -0.00052 0.00000 -0.06913 -0.06741 1.70736 A45 1.88206 0.00024 0.00000 0.00509 0.00169 1.88375 A46 1.57626 0.00001 0.00000 0.00879 0.01033 1.58658 A47 1.86483 0.00016 0.00000 0.01110 0.01074 1.87558 A48 2.07152 0.00001 0.00000 0.01466 0.01382 2.08534 A49 2.20130 -0.00005 0.00000 0.00190 0.00197 2.20326 D1 -2.95070 -0.00015 0.00000 -0.02153 -0.02158 -2.97227 D2 0.61020 -0.00020 0.00000 -0.01353 -0.01411 0.59609 D3 -1.16790 -0.00019 0.00000 -0.01338 -0.01208 -1.17999 D4 -0.06459 -0.00003 0.00000 -0.00603 -0.00627 -0.07086 D5 -2.78688 -0.00008 0.00000 0.00197 0.00120 -2.78568 D6 1.71820 -0.00008 0.00000 0.00212 0.00323 1.72143 D7 -0.02255 0.00009 0.00000 0.03357 0.03350 0.01095 D8 2.87428 0.00009 0.00000 0.03043 0.03016 2.90444 D9 -2.90940 -0.00001 0.00000 0.01729 0.01745 -2.89195 D10 -0.01258 -0.00001 0.00000 0.01415 0.01411 0.00153 D11 -0.49835 0.00011 0.00000 -0.06447 -0.06527 -0.56362 D12 -2.69097 -0.00020 0.00000 -0.08676 -0.08636 -2.77733 D13 1.60157 -0.00017 0.00000 -0.08268 -0.08260 1.51897 D14 3.04828 0.00005 0.00000 -0.05914 -0.06035 2.98793 D15 0.85566 -0.00026 0.00000 -0.08144 -0.08144 0.77422 D16 -1.13498 -0.00023 0.00000 -0.07735 -0.07768 -1.21266 D17 1.23591 -0.00003 0.00000 -0.05816 -0.06032 1.17559 D18 -0.95670 -0.00034 0.00000 -0.08046 -0.08141 -1.03812 D19 -2.94735 -0.00031 0.00000 -0.07637 -0.07765 -3.02500 D20 3.03407 -0.00013 0.00000 -0.10204 -0.10203 2.93204 D21 1.09440 0.00025 0.00000 -0.09970 -0.09959 0.99481 D22 -1.15339 0.00012 0.00000 -0.09528 -0.09535 -1.24875 D23 -1.14018 -0.00036 0.00000 -0.09863 -0.09861 -1.23879 D24 -3.07985 0.00002 0.00000 -0.09629 -0.09618 3.10716 D25 0.95554 -0.00011 0.00000 -0.09187 -0.09194 0.86360 D26 0.92322 -0.00059 0.00000 -0.10885 -0.10852 0.81470 D27 -1.01645 -0.00021 0.00000 -0.10651 -0.10609 -1.12254 D28 3.01894 -0.00035 0.00000 -0.10209 -0.10185 2.91709 D29 2.98646 -0.00002 0.00000 -0.00838 -0.00855 2.97791 D30 0.09167 -0.00005 0.00000 -0.00636 -0.00633 0.08534 D31 -0.64075 0.00022 0.00000 0.02364 0.02439 -0.61636 D32 2.74764 0.00020 0.00000 0.02565 0.02661 2.77425 D33 1.18952 0.00001 0.00000 0.00637 0.00497 1.19449 D34 -1.70527 -0.00001 0.00000 0.00838 0.00719 -1.69808 D35 2.88854 -0.00046 0.00000 -0.10521 -0.10565 2.78290 D36 -1.39439 -0.00038 0.00000 -0.11479 -0.11495 -1.50934 D37 0.68666 -0.00039 0.00000 -0.10323 -0.10270 0.58396 D38 -0.72437 -0.00016 0.00000 -0.06919 -0.06930 -0.79367 D39 1.27588 -0.00009 0.00000 -0.07877 -0.07859 1.19729 D40 -2.92625 -0.00009 0.00000 -0.06721 -0.06635 -2.99260 D41 1.09642 0.00003 0.00000 -0.06998 -0.06918 1.02724 D42 3.09667 0.00010 0.00000 -0.07956 -0.07847 3.01819 D43 -1.10546 0.00010 0.00000 -0.06800 -0.06623 -1.17170 D44 -2.88825 -0.00023 0.00000 -0.09719 -0.09705 -2.98530 D45 -0.93042 -0.00020 0.00000 -0.11293 -0.11278 -1.04320 D46 1.31049 -0.00019 0.00000 -0.10589 -0.10584 1.20465 D47 1.28331 -0.00023 0.00000 -0.09784 -0.09791 1.18541 D48 -3.04204 -0.00019 0.00000 -0.11358 -0.11363 3.12751 D49 -0.80113 -0.00018 0.00000 -0.10654 -0.10669 -0.90782 D50 -0.79045 -0.00012 0.00000 -0.08617 -0.08662 -0.87707 D51 1.16738 -0.00008 0.00000 -0.10190 -0.10235 1.06504 D52 -2.87489 -0.00007 0.00000 -0.09486 -0.09540 -2.97030 D53 -0.12460 0.00010 0.00000 0.11101 0.11063 -0.01396 D54 2.06244 0.00010 0.00000 0.11905 0.11830 2.18074 D55 -2.19700 -0.00010 0.00000 0.11900 0.11848 -2.07852 D56 -2.32378 0.00032 0.00000 0.12552 0.12601 -2.19777 D57 -0.13674 0.00032 0.00000 0.13356 0.13368 -0.00307 D58 1.88700 0.00012 0.00000 0.13351 0.13386 2.02086 D59 1.92541 0.00035 0.00000 0.12638 0.12642 2.05183 D60 -2.17074 0.00035 0.00000 0.13443 0.13409 -2.03665 D61 -0.14700 0.00014 0.00000 0.13437 0.13427 -0.01273 D62 0.11741 0.00002 0.00000 -0.00587 -0.00676 0.11064 D63 -3.03589 -0.00008 0.00000 -0.02015 -0.02140 -3.05730 D64 1.90957 0.00012 0.00000 -0.03855 -0.04091 1.86866 D65 -0.06122 0.00001 0.00000 -0.01931 -0.01886 -0.08008 D66 -2.68298 -0.00017 0.00000 -0.06405 -0.06461 -2.74759 D67 -1.21897 0.00023 0.00000 -0.02259 -0.02450 -1.24346 D68 3.09343 0.00012 0.00000 -0.00334 -0.00245 3.09099 D69 0.47167 -0.00006 0.00000 -0.04808 -0.04820 0.42348 D70 -0.12676 -0.00009 0.00000 0.02650 0.02749 -0.09927 D71 3.02850 0.00020 0.00000 0.04521 0.04648 3.07498 D72 -1.82530 0.00017 0.00000 -0.05061 -0.04790 -1.87321 D73 0.08747 0.00009 0.00000 -0.03931 -0.03969 0.04778 D74 2.77503 0.00008 0.00000 -0.03768 -0.03751 2.73753 D75 1.30094 -0.00015 0.00000 -0.07174 -0.06949 1.23145 D76 -3.06947 -0.00023 0.00000 -0.06043 -0.06128 -3.13075 D77 -0.38191 -0.00025 0.00000 -0.05881 -0.05909 -0.44100 D78 -0.09296 0.00015 0.00000 0.12452 0.12444 0.03148 D79 1.80331 -0.00027 0.00000 0.05319 0.05351 1.85682 D80 -1.90810 -0.00004 0.00000 0.10752 0.10812 -1.79998 D81 -1.91206 0.00035 0.00000 0.10605 0.10566 -1.80640 D82 -0.01579 -0.00007 0.00000 0.03471 0.03472 0.01893 D83 2.55599 0.00016 0.00000 0.08905 0.08933 2.64532 D84 1.72467 0.00033 0.00000 0.10244 0.10166 1.82633 D85 -2.66225 -0.00009 0.00000 0.03110 0.03073 -2.63152 D86 -0.09047 0.00014 0.00000 0.08544 0.08534 -0.00513 Item Value Threshold Converged? Maximum Force 0.004530 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.354144 0.001800 NO RMS Displacement 0.091860 0.001200 NO Predicted change in Energy=-2.395090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.432141 0.316171 2.642800 2 6 0 0.259826 0.823861 2.122237 3 6 0 0.757962 -1.851229 1.829899 4 6 0 1.689030 -1.063337 2.499979 5 1 0 2.233449 0.985587 2.947601 6 1 0 1.002683 -2.879488 1.574612 7 1 0 0.110162 1.899967 2.077636 8 6 0 -0.738165 -1.535611 1.973435 9 1 0 -1.304169 -1.970719 1.145574 10 1 0 -1.089121 -2.060902 2.871803 11 6 0 -1.001164 -0.013568 2.127093 12 1 0 -1.704984 0.361658 1.378735 13 1 0 -1.487493 0.157805 3.096397 14 1 0 2.686863 -1.448548 2.697139 15 6 0 0.044339 -1.531009 -0.933942 16 8 0 -0.919507 -0.556526 -1.166229 17 6 0 -0.418756 0.685826 -0.744659 18 6 0 0.882198 0.457317 -0.091974 19 6 0 1.159999 -0.904253 -0.192935 20 1 0 1.602315 1.259367 -0.029727 21 1 0 2.140510 -1.354635 -0.228024 22 8 0 -0.112528 -2.667569 -1.289068 23 8 0 -1.044228 1.689050 -0.906154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379514 0.000000 3 C 2.411006 2.736734 0.000000 4 C 1.410473 2.397255 1.391642 0.000000 5 H 1.087711 2.145360 3.387307 2.166760 0.000000 6 H 3.396719 3.816612 1.087371 2.150762 4.282369 7 H 2.139029 1.087378 3.814773 3.384134 2.470076 8 C 2.930422 2.566172 1.535777 2.528154 4.016955 9 H 3.867680 3.348079 2.175996 3.408371 4.949928 10 H 3.472705 3.271600 2.131019 2.975148 4.508470 11 C 2.509114 1.513739 2.561220 2.911735 3.483427 12 H 3.382526 2.151024 3.341635 3.848003 4.285076 13 H 2.958900 2.108493 3.268379 3.455025 3.814809 14 H 2.165990 3.374147 2.152886 1.087626 2.488639 15 C 4.258070 3.864205 2.872389 3.836084 5.117796 16 O 4.560762 3.756368 3.669733 4.527958 5.407665 17 C 3.877802 2.949342 3.801272 4.246176 4.555967 18 C 2.793089 2.329041 3.006396 3.111525 3.368080 19 C 3.099176 3.026006 2.269418 2.748994 3.819261 20 H 2.839186 2.573498 3.721149 3.435387 3.055776 21 H 3.396323 3.715716 2.528456 2.780411 3.945867 22 O 5.171876 4.895481 3.339479 4.491776 6.066179 23 O 4.540075 3.408851 4.823635 5.162178 5.107784 6 7 8 9 10 6 H 0.000000 7 H 4.888027 0.000000 8 C 2.235088 3.540298 0.000000 9 H 2.516247 4.225078 1.093176 0.000000 10 H 2.593922 4.213960 1.098256 1.741909 0.000000 11 C 3.540358 2.213392 1.552223 2.210347 2.180345 12 H 4.227867 2.479841 2.210891 2.378025 2.911587 13 H 4.212120 2.574005 2.165685 2.893083 2.265348 14 H 2.478733 4.270330 3.501734 4.313739 3.829299 15 C 3.004940 4.565691 3.010843 2.517182 4.006148 16 O 4.074700 4.197289 3.293780 2.737214 4.312496 17 C 4.484526 3.117570 3.524889 3.378486 4.590502 18 C 3.731795 2.717441 3.295945 3.493864 4.360218 19 C 2.655282 3.757831 2.948695 3.000180 3.973537 20 H 4.479238 2.660426 4.159616 4.501381 5.165935 21 H 2.620939 4.475579 3.628490 3.759274 4.531915 22 O 3.080466 5.678615 3.509512 2.798766 4.316785 23 O 5.587091 3.206261 4.334068 4.203697 5.323262 11 12 13 14 15 11 C 0.000000 12 H 1.093708 0.000000 13 H 1.097922 1.743336 0.000000 14 H 3.998207 4.929843 4.490548 0.000000 15 C 3.572904 3.462773 4.630576 4.491601 0.000000 16 O 3.338778 2.817246 4.359226 5.359778 1.390171 17 C 3.012526 2.503651 4.021780 5.103567 2.272585 18 C 2.948397 2.977523 3.983823 3.829920 2.316109 19 C 3.293399 3.504398 4.353950 3.313623 1.478720 20 H 3.612525 3.705114 4.531335 3.993099 3.321308 21 H 4.149114 4.507234 5.147975 2.977230 2.218865 22 O 4.416283 4.339275 5.394958 5.021200 1.201037 23 O 3.478700 2.723836 4.308319 6.062119 3.399195 16 17 18 19 20 16 O 0.000000 17 C 1.404247 0.000000 18 C 2.329816 1.473329 0.000000 19 C 2.322190 2.307644 1.393283 0.000000 20 H 3.308880 2.219190 1.079688 2.214391 0.000000 21 H 3.298623 3.313644 2.210210 1.079572 2.676187 22 O 2.263362 3.411072 3.491050 2.435184 4.466257 23 O 2.264024 1.193211 2.427174 3.477430 2.820805 21 22 23 21 H 0.000000 22 O 2.815279 0.000000 23 O 4.457178 4.471556 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 2.351572 0.631082 -0.713190 2 6 0 1.472465 1.343769 0.075674 3 6 0 1.342861 -1.389325 0.131444 4 6 0 2.292215 -0.777792 -0.681835 5 1 0 2.912366 1.130192 -1.500283 6 1 0 1.176215 -2.461283 0.057207 7 1 0 1.388760 2.421022 -0.046441 8 6 0 0.979535 -0.747648 1.478610 9 1 0 0.006541 -1.105699 1.825187 10 1 0 1.704345 -1.121090 2.214380 11 6 0 1.048175 0.802094 1.423996 12 1 0 0.110291 1.268487 1.738719 13 1 0 1.799950 1.141287 2.148714 14 1 0 2.809131 -1.355681 -1.444575 15 6 0 -1.497771 -1.113379 -0.193028 16 8 0 -2.031781 0.028531 0.393019 17 6 0 -1.457126 1.158776 -0.210495 18 6 0 -0.408260 0.699162 -1.137497 19 6 0 -0.421032 -0.693892 -1.115676 20 1 0 -0.102157 1.328303 -1.959816 21 1 0 -0.129258 -1.347505 -1.923843 22 8 0 -1.893826 -2.210597 0.092878 23 8 0 -1.810890 2.260176 0.081945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1957004 0.8652015 0.6671943 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.8223191910 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.62D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998906 0.032588 0.002596 0.033428 Ang= 5.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.678617278 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0091 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 0.005248870 -0.006430885 0.002509582 2 6 -0.005854304 0.002823760 -0.000666577 3 6 -0.007955896 0.001595456 0.003753862 4 6 -0.002135595 0.001471470 0.000848231 5 1 0.000227411 -0.000307609 -0.000217790 6 1 0.000287922 0.000098008 0.000021689 7 1 0.000201892 0.000240968 -0.000261543 8 6 0.010847169 -0.002570976 -0.001767605 9 1 0.000136588 0.000411186 -0.000318752 10 1 0.001413317 0.000215944 -0.000223081 11 6 -0.002398391 0.001519357 0.001001739 12 1 -0.000449754 -0.000805007 0.000302440 13 1 0.000007907 0.001630776 0.000004440 14 1 0.000206366 0.000188174 -0.000281350 15 6 0.000475251 -0.000020211 -0.000084703 16 8 -0.001996160 0.001617301 -0.000470026 17 6 0.004600522 -0.010410830 0.001867378 18 6 0.001621220 -0.000809544 -0.000897426 19 6 0.002721351 -0.000857993 -0.000797593 20 1 -0.000274012 0.000286974 0.000371318 21 1 0.000174043 -0.000367210 -0.000548253 22 8 0.000447662 -0.003378868 -0.001118091 23 8 -0.007553378 0.013859760 -0.003027889 ------------------------------------------------------------------- Cartesian Forces: Max 0.013859760 RMS 0.003347575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016022544 RMS 0.001788698 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 14 16 17 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03046 -0.00526 0.00163 0.00541 0.00842 Eigenvalues --- 0.01263 0.01324 0.01412 0.01797 0.02231 Eigenvalues --- 0.02283 0.02535 0.02669 0.03143 0.03416 Eigenvalues --- 0.03510 0.03584 0.03722 0.03909 0.04114 Eigenvalues --- 0.04146 0.04292 0.04652 0.04721 0.05745 Eigenvalues --- 0.05977 0.06128 0.06557 0.07492 0.08444 Eigenvalues --- 0.08667 0.10193 0.10472 0.10964 0.11003 Eigenvalues --- 0.12217 0.13845 0.16716 0.17786 0.20203 Eigenvalues --- 0.21139 0.21400 0.23012 0.24655 0.25156 Eigenvalues --- 0.26922 0.28002 0.33162 0.34998 0.38370 Eigenvalues --- 0.39022 0.39158 0.39217 0.39294 0.39408 Eigenvalues --- 0.39463 0.39594 0.39740 0.39871 0.51166 Eigenvalues --- 0.53910 0.62468 0.65756 Eigenvectors required to have negative eigenvalues: R6 R10 D85 D2 D5 1 0.61288 0.55989 -0.14463 -0.13475 -0.13318 D11 D32 D37 D31 D13 1 0.11907 0.11837 -0.11687 0.11487 0.10918 RFO step: Lambda0=1.186436292D-04 Lambda=-5.32453869D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.04330377 RMS(Int)= 0.00212487 Iteration 2 RMS(Cart)= 0.00336183 RMS(Int)= 0.00042591 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00042590 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60690 0.00615 0.00000 0.03428 0.03416 2.64107 R2 2.66541 -0.00328 0.00000 -0.01726 -0.01763 2.64778 R3 2.05548 -0.00008 0.00000 -0.00027 -0.00027 2.05521 R4 2.05485 0.00022 0.00000 0.00000 0.00000 2.05485 R5 2.86055 -0.00075 0.00000 -0.00834 -0.00812 2.85243 R6 4.40125 0.00187 0.00000 0.13674 0.13681 4.53806 R7 2.62982 -0.00137 0.00000 0.00530 0.00506 2.63488 R8 2.05483 -0.00003 0.00000 0.00053 0.00053 2.05536 R9 2.90220 -0.00893 0.00000 -0.02602 -0.02577 2.87643 R10 4.28858 0.00252 0.00000 -0.22591 -0.22612 4.06246 R11 2.05531 0.00007 0.00000 -0.00024 -0.00024 2.05507 R12 2.06580 0.00001 0.00000 0.00028 0.00028 2.06608 R13 2.07540 -0.00074 0.00000 -0.00235 -0.00235 2.07306 R14 2.93328 0.00243 0.00000 0.01103 0.01164 2.94491 R15 2.06681 -0.00019 0.00000 -0.00037 -0.00037 2.06644 R16 2.07477 0.00025 0.00000 0.00148 0.00148 2.07625 R17 2.62704 0.00380 0.00000 0.00113 0.00112 2.62816 R18 2.79438 0.00192 0.00000 0.01998 0.02015 2.81453 R19 2.26963 0.00347 0.00000 0.00210 0.00210 2.27173 R20 2.65364 0.00123 0.00000 0.01130 0.01112 2.66476 R21 2.78419 0.00325 0.00000 -0.01058 -0.01068 2.77351 R22 2.25484 0.01602 0.00000 0.02451 0.02451 2.27935 R23 2.63292 0.00184 0.00000 0.00828 0.00813 2.64106 R24 2.04031 0.00005 0.00000 -0.00134 -0.00134 2.03897 R25 2.04010 0.00033 0.00000 0.00129 0.00129 2.04139 A1 2.06747 -0.00011 0.00000 0.01157 0.01196 2.07943 A2 2.10052 0.00038 0.00000 -0.00586 -0.00626 2.09425 A3 2.08993 -0.00032 0.00000 0.00033 0.00003 2.08995 A4 2.09053 0.00064 0.00000 -0.00692 -0.00752 2.08301 A5 2.09798 -0.00136 0.00000 0.00648 0.00535 2.10333 A6 1.64461 -0.00003 0.00000 -0.02186 -0.02159 1.62302 A7 2.01857 0.00068 0.00000 0.02228 0.02236 2.04093 A8 1.72494 -0.00043 0.00000 0.01213 0.01256 1.73750 A9 1.70983 0.00051 0.00000 -0.04346 -0.04377 1.66607 A10 2.09192 -0.00035 0.00000 0.00518 0.00404 2.09596 A11 2.08336 -0.00010 0.00000 -0.01652 -0.01786 2.06550 A12 1.64528 0.00099 0.00000 0.03249 0.03298 1.67826 A13 2.02142 0.00025 0.00000 -0.01874 -0.01907 2.00235 A14 1.71677 -0.00046 0.00000 0.00010 0.00053 1.71730 A15 1.74176 -0.00012 0.00000 0.03635 0.03611 1.77787 A16 2.07217 0.00061 0.00000 -0.01015 -0.00973 2.06244 A17 2.08879 -0.00044 0.00000 0.00665 0.00650 2.09529 A18 2.09506 -0.00020 0.00000 0.00288 0.00268 2.09774 A19 1.93031 -0.00072 0.00000 -0.00471 -0.00457 1.92574 A20 1.86446 -0.00211 0.00000 -0.01611 -0.01642 1.84804 A21 1.95608 0.00352 0.00000 0.02831 0.02839 1.98447 A22 1.83759 0.00092 0.00000 0.00433 0.00432 1.84192 A23 1.95792 -0.00143 0.00000 -0.02350 -0.02380 1.93411 A24 1.91121 -0.00041 0.00000 0.01067 0.01108 1.92229 A25 1.98341 -0.00302 0.00000 -0.02622 -0.02601 1.95740 A26 1.92205 0.00169 0.00000 0.01490 0.01474 1.93679 A27 1.86030 0.00000 0.00000 -0.00096 -0.00082 1.85948 A28 1.95811 0.00035 0.00000 -0.00215 -0.00250 1.95562 A29 1.89178 0.00185 0.00000 0.02297 0.02326 1.91504 A30 1.83950 -0.00071 0.00000 -0.00678 -0.00679 1.83271 A31 1.88570 -0.00016 0.00000 -0.00111 -0.00104 1.88466 A32 2.12162 0.00098 0.00000 0.00816 0.00805 2.12966 A33 2.27550 -0.00081 0.00000 -0.00752 -0.00762 2.26788 A34 1.89944 0.00047 0.00000 0.00396 0.00369 1.90313 A35 1.88668 -0.00084 0.00000 -0.00313 -0.00343 1.88324 A36 2.11330 0.00090 0.00000 0.00004 0.00016 2.11346 A37 2.28263 -0.00003 0.00000 0.00344 0.00356 2.28619 A38 1.73229 0.00013 0.00000 0.02197 0.02257 1.75486 A39 1.85039 -0.00006 0.00000 -0.02786 -0.02875 1.82165 A40 1.57730 -0.00005 0.00000 -0.03462 -0.03430 1.54300 A41 1.87080 0.00091 0.00000 0.01241 0.01228 1.88308 A42 2.09354 -0.00069 0.00000 0.00029 0.00012 2.09366 A43 2.21072 -0.00027 0.00000 0.00938 0.00854 2.21927 A44 1.70736 0.00114 0.00000 0.00173 0.00229 1.70965 A45 1.88375 -0.00066 0.00000 0.03161 0.03069 1.91443 A46 1.58658 -0.00008 0.00000 0.03439 0.03502 1.62161 A47 1.87558 -0.00037 0.00000 -0.01101 -0.01153 1.86405 A48 2.08534 -0.00020 0.00000 -0.01135 -0.01235 2.07299 A49 2.20326 0.00042 0.00000 -0.01415 -0.01544 2.18782 D1 -2.97227 0.00039 0.00000 0.03912 0.03840 -2.93387 D2 0.59609 0.00031 0.00000 -0.02436 -0.02471 0.57138 D3 -1.17999 -0.00001 0.00000 0.03871 0.03873 -1.14126 D4 -0.07086 0.00008 0.00000 0.06745 0.06696 -0.00390 D5 -2.78568 0.00000 0.00000 0.00397 0.00385 -2.78183 D6 1.72143 -0.00031 0.00000 0.06704 0.06729 1.78871 D7 0.01095 0.00001 0.00000 0.03076 0.03073 0.04169 D8 2.90444 -0.00017 0.00000 0.02839 0.02863 2.93307 D9 -2.89195 0.00022 0.00000 0.00349 0.00314 -2.88881 D10 0.00153 0.00003 0.00000 0.00112 0.00104 0.00257 D11 -0.56362 -0.00006 0.00000 0.03824 0.03778 -0.52584 D12 -2.77733 0.00045 0.00000 0.04949 0.04954 -2.72779 D13 1.51897 0.00046 0.00000 0.05067 0.05074 1.56972 D14 2.98793 -0.00015 0.00000 -0.01606 -0.01697 2.97096 D15 0.77422 0.00036 0.00000 -0.00481 -0.00521 0.76901 D16 -1.21266 0.00037 0.00000 -0.00362 -0.00401 -1.21667 D17 1.17559 -0.00011 0.00000 -0.01273 -0.01319 1.16240 D18 -1.03812 0.00041 0.00000 -0.00148 -0.00143 -1.03954 D19 -3.02500 0.00042 0.00000 -0.00030 -0.00023 -3.02523 D20 2.93204 -0.00002 0.00000 -0.04542 -0.04486 2.88718 D21 0.99481 -0.00104 0.00000 -0.05901 -0.05777 0.93704 D22 -1.24875 -0.00072 0.00000 -0.04953 -0.04943 -1.29818 D23 -1.23879 0.00055 0.00000 -0.05529 -0.05533 -1.29412 D24 3.10716 -0.00046 0.00000 -0.06887 -0.06824 3.03892 D25 0.86360 -0.00015 0.00000 -0.05939 -0.05990 0.80370 D26 0.81470 0.00128 0.00000 -0.04003 -0.04016 0.77454 D27 -1.12254 0.00027 0.00000 -0.05361 -0.05307 -1.17561 D28 2.91709 0.00058 0.00000 -0.04413 -0.04473 2.87236 D29 2.97791 0.00007 0.00000 0.04569 0.04638 3.02430 D30 0.08534 0.00029 0.00000 0.04753 0.04794 0.13328 D31 -0.61636 -0.00035 0.00000 -0.03336 -0.03281 -0.64917 D32 2.77425 -0.00013 0.00000 -0.03153 -0.03126 2.74299 D33 1.19449 0.00008 0.00000 0.02494 0.02466 1.21916 D34 -1.69808 0.00030 0.00000 0.02678 0.02622 -1.67186 D35 2.78290 0.00080 0.00000 0.03341 0.03319 2.81608 D36 -1.50934 0.00038 0.00000 0.02735 0.02720 -1.48214 D37 0.58396 0.00057 0.00000 0.04657 0.04673 0.63069 D38 -0.79367 0.00025 0.00000 -0.03653 -0.03604 -0.82970 D39 1.19729 -0.00018 0.00000 -0.04259 -0.04203 1.15526 D40 -2.99260 0.00002 0.00000 -0.02336 -0.02249 -3.01510 D41 1.02724 -0.00027 0.00000 -0.02232 -0.02212 1.00512 D42 3.01819 -0.00069 0.00000 -0.02838 -0.02811 2.99008 D43 -1.17170 -0.00050 0.00000 -0.00915 -0.00858 -1.18027 D44 -2.98530 -0.00017 0.00000 -0.05178 -0.05233 -3.03764 D45 -1.04320 -0.00030 0.00000 -0.05439 -0.05536 -1.09856 D46 1.20465 -0.00006 0.00000 -0.04620 -0.04631 1.15834 D47 1.18541 0.00005 0.00000 -0.06414 -0.06412 1.12129 D48 3.12751 -0.00008 0.00000 -0.06676 -0.06715 3.06036 D49 -0.90782 0.00016 0.00000 -0.05857 -0.05810 -0.96592 D50 -0.87707 -0.00005 0.00000 -0.05396 -0.05387 -0.93094 D51 1.06504 -0.00018 0.00000 -0.05658 -0.05690 1.00814 D52 -2.97030 0.00005 0.00000 -0.04839 -0.04784 -3.01814 D53 -0.01396 0.00041 0.00000 -0.04140 -0.04160 -0.05556 D54 2.18074 0.00054 0.00000 -0.04430 -0.04461 2.13613 D55 -2.07852 0.00101 0.00000 -0.03965 -0.03994 -2.11846 D56 -2.19777 -0.00027 0.00000 -0.03891 -0.03871 -2.23648 D57 -0.00307 -0.00014 0.00000 -0.04181 -0.04173 -0.04479 D58 2.02086 0.00032 0.00000 -0.03716 -0.03706 1.98380 D59 2.05183 -0.00030 0.00000 -0.03691 -0.03664 2.01518 D60 -2.03665 -0.00017 0.00000 -0.03982 -0.03966 -2.07631 D61 -0.01273 0.00030 0.00000 -0.03517 -0.03499 -0.04772 D62 0.11064 -0.00001 0.00000 -0.00340 -0.00349 0.10715 D63 -3.05730 0.00016 0.00000 -0.02019 -0.02045 -3.07775 D64 1.86866 -0.00029 0.00000 0.00662 0.00601 1.87466 D65 -0.08008 0.00008 0.00000 -0.02531 -0.02491 -0.10499 D66 -2.74759 0.00024 0.00000 0.04550 0.04553 -2.70206 D67 -1.24346 -0.00052 0.00000 0.02506 0.02443 -1.21904 D68 3.09099 -0.00015 0.00000 -0.00687 -0.00649 3.08450 D69 0.42348 0.00002 0.00000 0.06394 0.06395 0.48743 D70 -0.09927 0.00007 0.00000 0.02965 0.02967 -0.06960 D71 3.07498 -0.00050 0.00000 0.01975 0.01984 3.09482 D72 -1.87321 -0.00026 0.00000 -0.02768 -0.02719 -1.90040 D73 0.04778 -0.00001 0.00000 -0.04581 -0.04591 0.00186 D74 2.73753 -0.00013 0.00000 -0.00015 -0.00028 2.73724 D75 1.23145 0.00040 0.00000 -0.01659 -0.01616 1.21529 D76 -3.13075 0.00065 0.00000 -0.03472 -0.03488 3.11755 D77 -0.44100 0.00053 0.00000 0.01094 0.01075 -0.43025 D78 0.03148 -0.00040 0.00000 0.05024 0.05026 0.08174 D79 1.85682 0.00046 0.00000 0.06055 0.06041 1.91723 D80 -1.79998 0.00004 0.00000 -0.01534 -0.01479 -1.81478 D81 -1.80640 -0.00087 0.00000 0.03213 0.03223 -1.77417 D82 0.01893 0.00000 0.00000 0.04244 0.04238 0.06132 D83 2.64532 -0.00043 0.00000 -0.03345 -0.03282 2.61250 D84 1.82633 -0.00063 0.00000 -0.01455 -0.01494 1.81140 D85 -2.63152 0.00023 0.00000 -0.00424 -0.00478 -2.63630 D86 -0.00513 -0.00019 0.00000 -0.08013 -0.07999 -0.08512 Item Value Threshold Converged? Maximum Force 0.016023 0.000450 NO RMS Force 0.001789 0.000300 NO Maximum Displacement 0.148908 0.001800 NO RMS Displacement 0.044820 0.001200 NO Predicted change in Energy=-1.426179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446504 0.293447 2.668004 2 6 0 0.257720 0.846679 2.184278 3 6 0 0.753468 -1.814739 1.758536 4 6 0 1.691590 -1.072512 2.474883 5 1 0 2.250053 0.943183 3.007061 6 1 0 0.962176 -2.849341 1.495813 7 1 0 0.146254 1.927937 2.155080 8 6 0 -0.721708 -1.491262 1.948617 9 1 0 -1.308787 -1.892596 1.118181 10 1 0 -1.041123 -2.055150 2.833740 11 6 0 -1.009480 0.027384 2.147253 12 1 0 -1.704363 0.415056 1.397173 13 1 0 -1.513053 0.186441 3.110718 14 1 0 2.681355 -1.480559 2.665974 15 6 0 0.070444 -1.576058 -0.925226 16 8 0 -0.904497 -0.620793 -1.192035 17 6 0 -0.443048 0.640217 -0.761467 18 6 0 0.855971 0.445766 -0.106629 19 6 0 1.160048 -0.917576 -0.152293 20 1 0 1.552529 1.266830 -0.036984 21 1 0 2.155433 -1.334780 -0.198105 22 8 0 -0.054720 -2.724591 -1.257441 23 8 0 -1.101407 1.636230 -0.932903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397593 0.000000 3 C 2.398308 2.740468 0.000000 4 C 1.401145 2.413241 1.394320 0.000000 5 H 1.087570 2.157702 3.377087 2.158268 0.000000 6 H 3.389059 3.825024 1.087651 2.155863 4.280857 7 H 2.150651 1.087381 3.812293 3.390138 2.474183 8 C 2.898939 2.545738 1.522141 2.505258 3.984745 9 H 3.843484 3.330787 2.160790 3.393442 4.926953 10 H 3.425152 3.244905 2.105806 2.926103 4.455545 11 C 2.524644 1.509440 2.579244 2.934773 3.493210 12 H 3.399671 2.157684 3.338189 3.860935 4.302100 13 H 2.994399 2.104718 3.312134 3.501284 3.839840 14 H 2.161472 3.394419 2.156819 1.087499 2.485335 15 C 4.277838 3.946358 2.779581 3.800318 5.153655 16 O 4.611176 3.860533 3.588902 4.515530 5.479929 17 C 3.930894 3.034982 3.716029 4.238406 4.641809 18 C 2.840866 2.401435 2.932444 3.109282 3.447602 19 C 3.082647 3.063717 2.149761 2.684883 3.825187 20 H 2.876748 2.605200 3.654922 3.435308 3.139666 21 H 3.371689 3.746443 2.454447 2.725583 3.933340 22 O 5.174104 4.969610 3.252248 4.439506 6.078695 23 O 4.611014 3.491051 4.753271 5.172149 5.218805 6 7 8 9 10 6 H 0.000000 7 H 4.891088 0.000000 8 C 2.210175 3.533682 0.000000 9 H 2.493038 4.217675 1.093323 0.000000 10 H 2.536532 4.211346 1.097014 1.743908 0.000000 11 C 3.547865 2.224384 1.558382 2.198840 2.192993 12 H 4.216213 2.507592 2.214441 2.357876 2.933519 13 H 4.236820 2.588311 2.188925 2.886923 2.307416 14 H 2.489662 4.278504 3.477867 4.299614 3.770298 15 C 2.877128 4.666049 2.982225 2.485555 3.949043 16 O 3.959219 4.336275 3.264172 2.667964 4.275852 17 C 4.387138 3.242182 3.459105 3.270738 4.533014 18 C 3.665628 2.795685 3.234993 3.413836 4.301083 19 C 2.546983 3.801144 2.878184 2.942773 3.880158 20 H 4.431800 2.686972 4.089234 4.416278 5.099377 21 H 2.566538 4.496622 3.593166 3.747612 4.464190 22 O 2.937695 5.773363 3.499255 2.812202 4.261327 23 O 5.502489 3.343261 4.269488 4.086877 5.274232 11 12 13 14 15 11 C 0.000000 12 H 1.093513 0.000000 13 H 1.098704 1.739281 0.000000 14 H 4.020601 4.943454 4.535388 0.000000 15 C 3.630067 3.536667 4.680033 4.441025 0.000000 16 O 3.403233 2.901167 4.419915 5.336831 1.390765 17 C 3.026063 2.510247 4.042850 5.099700 2.280870 18 C 2.955492 2.969457 4.003854 3.837980 2.318389 19 C 3.299653 3.518751 4.360225 3.251762 1.489383 20 H 3.587619 3.659191 4.524717 4.016016 3.326795 21 H 4.168077 4.528231 5.169160 2.915613 2.221284 22 O 4.480723 4.430089 5.448088 4.942360 1.202149 23 O 3.476233 2.698903 4.315346 6.080755 3.419369 16 17 18 19 20 16 O 0.000000 17 C 1.410131 0.000000 18 C 2.326994 1.467676 0.000000 19 C 2.330556 2.316836 1.397588 0.000000 20 H 3.306696 2.213560 1.078976 2.222379 0.000000 21 H 3.295580 3.312114 2.206200 1.080254 2.675412 22 O 2.269882 3.423262 3.493551 2.441786 4.472607 23 O 2.280367 1.206179 2.435418 3.499351 2.825333 21 22 23 21 H 0.000000 22 O 2.817543 0.000000 23 O 4.469210 4.496403 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 2.410543 0.484132 -0.721247 2 6 0 1.590759 1.317586 0.044634 3 6 0 1.213947 -1.394000 0.169066 4 6 0 2.237979 -0.903999 -0.640492 5 1 0 3.029712 0.905953 -1.509602 6 1 0 0.981137 -2.456441 0.170690 7 1 0 1.583070 2.386569 -0.154395 8 6 0 0.922405 -0.676321 1.479354 9 1 0 -0.075234 -0.938000 1.842115 10 1 0 1.621351 -1.095848 2.213460 11 6 0 1.094059 0.870443 1.398060 12 1 0 0.177862 1.400165 1.673285 13 1 0 1.843847 1.199325 2.130731 14 1 0 2.723828 -1.556098 -1.362551 15 6 0 -1.528313 -1.090657 -0.168666 16 8 0 -2.051932 0.080679 0.368010 17 6 0 -1.427572 1.186720 -0.244622 18 6 0 -0.391301 0.675654 -1.149623 19 6 0 -0.405275 -0.719813 -1.073941 20 1 0 -0.052395 1.280064 -1.976679 21 1 0 -0.141290 -1.392024 -1.877306 22 8 0 -1.942940 -2.175328 0.142358 23 8 0 -1.754538 2.315632 0.026522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1976904 0.8664290 0.6638179 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.7474568315 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.90D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999686 0.018301 0.002635 0.016932 Ang= 2.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.678347792 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0092 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 -0.005786052 0.002362439 0.000163837 2 6 0.007533491 -0.003063518 -0.002723134 3 6 -0.004878512 0.000614164 -0.001361646 4 6 0.001096102 0.001565858 0.003210137 5 1 0.000028981 0.000243791 -0.000631019 6 1 0.001331968 0.000256792 0.000119520 7 1 -0.000551102 -0.000087996 0.000532669 8 6 -0.000665172 -0.000980977 -0.001659096 9 1 -0.000397896 -0.000726322 0.000873577 10 1 -0.000583406 0.001155091 0.000676961 11 6 0.001419136 -0.001077004 0.002919394 12 1 0.000560028 0.000101165 -0.000274398 13 1 -0.000124135 -0.001050685 0.000474526 14 1 0.000355107 0.000534568 -0.000047072 15 6 0.000634741 0.000457561 0.000143451 16 8 -0.001518459 0.000877188 0.000253391 17 6 -0.002946992 0.003984534 -0.001830645 18 6 -0.000067742 0.003702120 0.003112647 19 6 0.000518731 -0.004108165 -0.000957808 20 1 0.000399334 0.000109949 -0.000030561 21 1 0.000261690 -0.000229541 -0.001861041 22 8 0.000326584 0.000486682 -0.000947572 23 8 0.003053575 -0.005127693 -0.000156118 ------------------------------------------------------------------- Cartesian Forces: Max 0.007533491 RMS 0.002053344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006312030 RMS 0.001000436 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03115 -0.00057 0.00213 0.00534 0.00851 Eigenvalues --- 0.01265 0.01331 0.01398 0.01893 0.02226 Eigenvalues --- 0.02289 0.02650 0.02699 0.03155 0.03443 Eigenvalues --- 0.03502 0.03635 0.03772 0.03937 0.04117 Eigenvalues --- 0.04149 0.04288 0.04648 0.04744 0.05792 Eigenvalues --- 0.05990 0.06145 0.06556 0.07483 0.08469 Eigenvalues --- 0.08714 0.10218 0.10464 0.11018 0.11080 Eigenvalues --- 0.12264 0.13882 0.16769 0.17822 0.20279 Eigenvalues --- 0.21174 0.21506 0.23079 0.24695 0.25277 Eigenvalues --- 0.27024 0.28344 0.33146 0.35172 0.38371 Eigenvalues --- 0.39025 0.39157 0.39217 0.39294 0.39407 Eigenvalues --- 0.39464 0.39594 0.39741 0.39880 0.51370 Eigenvalues --- 0.54051 0.62680 0.66587 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D5 D2 1 0.60087 0.57237 -0.13700 -0.13266 -0.12779 D37 D32 D31 D11 D83 1 -0.12251 0.12232 0.12160 0.11328 0.10437 RFO step: Lambda0=8.097947029D-06 Lambda=-1.54897775D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.03918646 RMS(Int)= 0.00079274 Iteration 2 RMS(Cart)= 0.00090241 RMS(Int)= 0.00040897 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00040896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64107 -0.00631 0.00000 0.00422 0.00424 2.64531 R2 2.64778 -0.00075 0.00000 0.00168 0.00176 2.64954 R3 2.05521 -0.00003 0.00000 0.00011 0.00011 2.05532 R4 2.05485 -0.00005 0.00000 0.00013 0.00013 2.05499 R5 2.85243 0.00030 0.00000 0.00560 0.00576 2.85819 R6 4.53806 -0.00034 0.00000 -0.18520 -0.18535 4.35270 R7 2.63488 0.00319 0.00000 -0.00636 -0.00630 2.62858 R8 2.05536 -0.00002 0.00000 -0.00047 -0.00047 2.05490 R9 2.87643 -0.00046 0.00000 -0.01038 -0.01027 2.86616 R10 4.06246 0.00216 0.00000 0.19760 0.19750 4.25996 R11 2.05507 0.00011 0.00000 0.00026 0.00026 2.05534 R12 2.06608 -0.00018 0.00000 0.00060 0.00060 2.06668 R13 2.07306 0.00012 0.00000 0.00123 0.00123 2.07429 R14 2.94491 -0.00153 0.00000 0.00161 0.00195 2.94687 R15 2.06644 -0.00013 0.00000 -0.00034 -0.00034 2.06611 R16 2.07625 0.00032 0.00000 -0.00116 -0.00116 2.07509 R17 2.62816 0.00071 0.00000 0.01441 0.01431 2.64248 R18 2.81453 -0.00014 0.00000 -0.01760 -0.01742 2.79710 R19 2.27173 -0.00024 0.00000 -0.00005 -0.00005 2.27168 R20 2.66476 -0.00053 0.00000 -0.01344 -0.01366 2.65110 R21 2.77351 0.00120 0.00000 0.01651 0.01644 2.78995 R22 2.27935 -0.00588 0.00000 -0.00115 -0.00115 2.27820 R23 2.64106 0.00265 0.00000 -0.00133 -0.00156 2.63950 R24 2.03897 0.00034 0.00000 0.00169 0.00169 2.04066 R25 2.04139 0.00041 0.00000 -0.00136 -0.00136 2.04002 A1 2.07943 0.00051 0.00000 -0.00623 -0.00593 2.07350 A2 2.09425 -0.00058 0.00000 0.00180 0.00146 2.09571 A3 2.08995 0.00005 0.00000 -0.00072 -0.00101 2.08895 A4 2.08301 -0.00022 0.00000 0.00020 -0.00033 2.08267 A5 2.10333 -0.00020 0.00000 -0.01724 -0.01896 2.08437 A6 1.62302 0.00095 0.00000 0.02878 0.02932 1.65234 A7 2.04093 0.00000 0.00000 -0.00604 -0.00634 2.03459 A8 1.73750 -0.00045 0.00000 -0.01450 -0.01448 1.72302 A9 1.66607 0.00065 0.00000 0.04996 0.05025 1.71631 A10 2.09596 0.00007 0.00000 0.00418 0.00349 2.09945 A11 2.06550 -0.00059 0.00000 0.01375 0.01238 2.07788 A12 1.67826 -0.00055 0.00000 -0.02633 -0.02591 1.65235 A13 2.00235 0.00022 0.00000 0.01481 0.01445 2.01679 A14 1.71730 -0.00051 0.00000 -0.00042 -0.00024 1.71706 A15 1.77787 0.00168 0.00000 -0.03758 -0.03757 1.74031 A16 2.06244 -0.00039 0.00000 0.00454 0.00498 2.06742 A17 2.09529 -0.00040 0.00000 -0.00270 -0.00292 2.09237 A18 2.09774 0.00073 0.00000 -0.00043 -0.00064 2.09710 A19 1.92574 0.00056 0.00000 0.00238 0.00240 1.92814 A20 1.84804 0.00135 0.00000 0.00372 0.00369 1.85173 A21 1.98447 -0.00177 0.00000 -0.00378 -0.00381 1.98066 A22 1.84192 -0.00040 0.00000 -0.00281 -0.00280 1.83911 A23 1.93411 0.00105 0.00000 0.00774 0.00770 1.94182 A24 1.92229 -0.00072 0.00000 -0.00759 -0.00752 1.91477 A25 1.95740 0.00161 0.00000 0.00368 0.00372 1.96111 A26 1.93679 -0.00079 0.00000 0.00291 0.00290 1.93969 A27 1.85948 0.00003 0.00000 -0.00529 -0.00529 1.85419 A28 1.95562 -0.00065 0.00000 -0.00519 -0.00526 1.95035 A29 1.91504 -0.00080 0.00000 -0.00005 0.00000 1.91504 A30 1.83271 0.00054 0.00000 0.00388 0.00389 1.83660 A31 1.88466 0.00046 0.00000 -0.00133 -0.00118 1.88347 A32 2.12966 -0.00049 0.00000 -0.00653 -0.00668 2.12298 A33 2.26788 0.00004 0.00000 0.00861 0.00847 2.27635 A34 1.90313 -0.00013 0.00000 -0.00139 -0.00165 1.90148 A35 1.88324 0.00078 0.00000 0.00207 0.00189 1.88514 A36 2.11346 -0.00119 0.00000 0.00637 0.00645 2.11992 A37 2.28619 0.00042 0.00000 -0.00854 -0.00845 2.27774 A38 1.75486 0.00167 0.00000 -0.01968 -0.01927 1.73559 A39 1.82165 0.00001 0.00000 0.03681 0.03609 1.85773 A40 1.54300 -0.00064 0.00000 0.03788 0.03819 1.58119 A41 1.88308 -0.00104 0.00000 -0.00891 -0.00892 1.87416 A42 2.09366 0.00019 0.00000 -0.00950 -0.00989 2.08378 A43 2.21927 0.00051 0.00000 -0.00824 -0.00986 2.20940 A44 1.70965 0.00111 0.00000 0.00436 0.00490 1.71455 A45 1.91443 -0.00134 0.00000 -0.03275 -0.03333 1.88111 A46 1.62161 0.00104 0.00000 -0.04448 -0.04385 1.57775 A47 1.86405 -0.00009 0.00000 0.01017 0.00972 1.87377 A48 2.07299 -0.00029 0.00000 0.01315 0.01204 2.08502 A49 2.18782 -0.00009 0.00000 0.02223 0.02041 2.20824 D1 -2.93387 -0.00069 0.00000 -0.02676 -0.02694 -2.96082 D2 0.57138 0.00062 0.00000 0.04674 0.04642 0.61780 D3 -1.14126 -0.00069 0.00000 -0.02664 -0.02652 -1.16778 D4 -0.00390 -0.00076 0.00000 -0.05435 -0.05447 -0.05837 D5 -2.78183 0.00054 0.00000 0.01916 0.01890 -2.76294 D6 1.78871 -0.00077 0.00000 -0.05423 -0.05404 1.73467 D7 0.04169 -0.00003 0.00000 -0.03566 -0.03575 0.00594 D8 2.93307 -0.00020 0.00000 -0.02946 -0.02943 2.90364 D9 -2.88881 0.00012 0.00000 -0.00845 -0.00864 -2.89746 D10 0.00257 -0.00005 0.00000 -0.00226 -0.00232 0.00025 D11 -0.52584 -0.00136 0.00000 -0.05752 -0.05735 -0.58318 D12 -2.72779 -0.00112 0.00000 -0.05575 -0.05551 -2.78330 D13 1.56972 -0.00139 0.00000 -0.05886 -0.05861 1.51111 D14 2.97096 -0.00004 0.00000 0.01294 0.01273 2.98370 D15 0.76901 0.00020 0.00000 0.01471 0.01457 0.78358 D16 -1.21667 -0.00007 0.00000 0.01161 0.01147 -1.20520 D17 1.16240 0.00012 0.00000 0.00358 0.00333 1.16573 D18 -1.03954 0.00036 0.00000 0.00534 0.00516 -1.03438 D19 -3.02523 0.00009 0.00000 0.00224 0.00206 -3.02316 D20 2.88718 0.00012 0.00000 0.02758 0.02821 2.91539 D21 0.93704 0.00065 0.00000 0.03291 0.03412 0.97116 D22 -1.29818 0.00031 0.00000 0.02394 0.02394 -1.27424 D23 -1.29412 0.00003 0.00000 0.03197 0.03200 -1.26212 D24 3.03892 0.00056 0.00000 0.03730 0.03792 3.07683 D25 0.80370 0.00022 0.00000 0.02833 0.02773 0.83143 D26 0.77454 0.00010 0.00000 0.03498 0.03467 0.80921 D27 -1.17561 0.00063 0.00000 0.04032 0.04059 -1.13502 D28 2.87236 0.00029 0.00000 0.03134 0.03040 2.90276 D29 3.02430 -0.00036 0.00000 -0.04405 -0.04382 2.98048 D30 0.13328 -0.00002 0.00000 -0.04992 -0.04982 0.08345 D31 -0.64917 -0.00090 0.00000 0.02765 0.02785 -0.62133 D32 2.74299 -0.00056 0.00000 0.02178 0.02184 2.76484 D33 1.21916 0.00057 0.00000 -0.02822 -0.02831 1.19085 D34 -1.67186 0.00091 0.00000 -0.03409 -0.03431 -1.70618 D35 2.81608 0.00038 0.00000 -0.03159 -0.03170 2.78438 D36 -1.48214 0.00090 0.00000 -0.03177 -0.03187 -1.51401 D37 0.63069 -0.00012 0.00000 -0.04092 -0.04097 0.58971 D38 -0.82970 -0.00016 0.00000 0.03321 0.03343 -0.79627 D39 1.15526 0.00036 0.00000 0.03303 0.03326 1.18852 D40 -3.01510 -0.00067 0.00000 0.02388 0.02416 -2.99094 D41 1.00512 0.00023 0.00000 0.01772 0.01768 1.02280 D42 2.99008 0.00074 0.00000 0.01755 0.01751 3.00759 D43 -1.18027 -0.00028 0.00000 0.00839 0.00840 -1.17187 D44 -3.03764 0.00062 0.00000 0.03790 0.03746 -3.00018 D45 -1.09856 0.00062 0.00000 0.04157 0.04068 -1.05788 D46 1.15834 0.00057 0.00000 0.03233 0.03257 1.19091 D47 1.12129 0.00079 0.00000 0.04000 0.03991 1.16120 D48 3.06036 0.00079 0.00000 0.04367 0.04313 3.10349 D49 -0.96592 0.00074 0.00000 0.03443 0.03502 -0.93090 D50 -0.93094 0.00025 0.00000 0.03484 0.03480 -0.89614 D51 1.00814 0.00025 0.00000 0.03851 0.03801 1.04615 D52 -3.01814 0.00020 0.00000 0.02927 0.02990 -2.98824 D53 -0.05556 0.00020 0.00000 0.05394 0.05396 -0.00160 D54 2.13613 -0.00010 0.00000 0.05664 0.05660 2.19273 D55 -2.11846 -0.00032 0.00000 0.05828 0.05824 -2.06022 D56 -2.23648 -0.00004 0.00000 0.04746 0.04751 -2.18897 D57 -0.04479 -0.00034 0.00000 0.05016 0.05015 0.00536 D58 1.98380 -0.00056 0.00000 0.05180 0.05180 2.03560 D59 2.01518 0.00025 0.00000 0.05088 0.05094 2.06613 D60 -2.07631 -0.00005 0.00000 0.05358 0.05359 -2.02273 D61 -0.04772 -0.00027 0.00000 0.05522 0.05523 0.00751 D62 0.10715 0.00023 0.00000 0.00592 0.00589 0.11304 D63 -3.07775 0.00054 0.00000 0.02257 0.02243 -3.05532 D64 1.87466 -0.00107 0.00000 -0.01330 -0.01367 1.86099 D65 -0.10499 -0.00003 0.00000 0.01756 0.01778 -0.08721 D66 -2.70206 0.00071 0.00000 -0.05960 -0.05937 -2.76143 D67 -1.21904 -0.00140 0.00000 -0.03119 -0.03163 -1.25066 D68 3.08450 -0.00036 0.00000 -0.00032 -0.00018 3.08432 D69 0.48743 0.00038 0.00000 -0.07748 -0.07732 0.41010 D70 -0.06960 -0.00028 0.00000 -0.02624 -0.02620 -0.09580 D71 3.09482 -0.00059 0.00000 -0.02213 -0.02195 3.07288 D72 -1.90040 -0.00008 0.00000 0.00844 0.00895 -1.89145 D73 0.00186 0.00030 0.00000 0.03802 0.03793 0.03979 D74 2.73724 -0.00036 0.00000 -0.02231 -0.02227 2.71497 D75 1.21529 0.00024 0.00000 0.00406 0.00448 1.21977 D76 3.11755 0.00061 0.00000 0.03364 0.03345 -3.13218 D77 -0.43025 -0.00004 0.00000 -0.02668 -0.02675 -0.45700 D78 0.08174 0.00065 0.00000 -0.03911 -0.03922 0.04252 D79 1.91723 0.00132 0.00000 -0.04296 -0.04310 1.87413 D80 -1.81478 0.00044 0.00000 0.03670 0.03736 -1.77741 D81 -1.77417 -0.00084 0.00000 -0.02917 -0.02915 -1.80332 D82 0.06132 -0.00017 0.00000 -0.03302 -0.03302 0.02829 D83 2.61250 -0.00105 0.00000 0.04664 0.04744 2.65993 D84 1.81140 0.00001 0.00000 0.03718 0.03664 1.84803 D85 -2.63630 0.00069 0.00000 0.03332 0.03276 -2.60354 D86 -0.08512 -0.00020 0.00000 0.11298 0.11322 0.02810 Item Value Threshold Converged? Maximum Force 0.006312 0.000450 NO RMS Force 0.001000 0.000300 NO Maximum Displacement 0.178420 0.001800 NO RMS Displacement 0.039152 0.001200 NO Predicted change in Energy=-7.934655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436545 0.301002 2.646044 2 6 0 0.257872 0.830133 2.107251 3 6 0 0.755878 -1.848614 1.824493 4 6 0 1.688041 -1.070957 2.503579 5 1 0 2.237228 0.965362 2.963006 6 1 0 0.986118 -2.879273 1.565304 7 1 0 0.130965 1.909149 2.060664 8 6 0 -0.718685 -1.523830 1.967948 9 1 0 -1.286847 -1.949498 1.136054 10 1 0 -1.063235 -2.061313 2.860849 11 6 0 -1.006552 0.000414 2.127905 12 1 0 -1.724460 0.357283 1.384510 13 1 0 -1.480979 0.187909 3.100305 14 1 0 2.680745 -1.464272 2.710456 15 6 0 0.055281 -1.539597 -0.939987 16 8 0 -0.921079 -0.565700 -1.171494 17 6 0 -0.436303 0.677373 -0.738029 18 6 0 0.867584 0.455320 -0.082085 19 6 0 1.159107 -0.906908 -0.183578 20 1 0 1.581122 1.264422 -0.033702 21 1 0 2.141544 -1.353877 -0.204343 22 8 0 -0.087628 -2.675445 -1.306764 23 8 0 -1.070904 1.690133 -0.896158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399838 0.000000 3 C 2.399814 2.739278 0.000000 4 C 1.402076 2.411763 1.390984 0.000000 5 H 1.087627 2.160661 3.377732 2.158535 0.000000 6 H 3.388958 3.818866 1.087404 2.154777 4.277858 7 H 2.152521 1.087452 3.816684 3.391414 2.478165 8 C 2.904280 2.552295 1.516706 2.506855 3.990444 9 H 3.842094 3.325015 2.157974 3.389973 4.924761 10 H 3.446096 3.267062 2.104386 2.945839 4.479314 11 C 2.515461 1.512491 2.572376 2.924003 3.485775 12 H 3.403908 2.162309 3.348379 3.864886 4.307712 13 H 2.954842 2.102905 3.283085 3.461721 3.801098 14 H 2.160642 3.390938 2.153546 1.087637 2.482662 15 C 4.260905 3.865530 2.868568 3.839750 5.125336 16 O 4.569810 3.753457 3.665241 4.535301 5.423389 17 C 3.886022 2.932717 3.790571 4.251766 4.574753 18 C 2.791096 2.303351 2.992596 3.112608 3.377669 19 C 3.089139 3.012877 2.254275 2.743628 3.816901 20 H 2.851337 2.554070 3.718187 3.450105 3.082235 21 H 3.370512 3.696158 2.506195 2.760172 3.926846 22 O 5.177551 4.905501 3.346629 4.499566 6.073826 23 O 4.556773 3.394953 4.823050 5.176254 5.134411 6 7 8 9 10 6 H 0.000000 7 H 4.889341 0.000000 8 C 2.214882 3.537774 0.000000 9 H 2.493012 4.213579 1.093640 0.000000 10 H 2.558778 4.222674 1.097668 1.742820 0.000000 11 C 3.546808 2.223001 1.559414 2.205559 2.188866 12 H 4.225543 2.511587 2.211463 2.361032 2.909708 13 H 4.224974 2.577184 2.189378 2.909377 2.300185 14 H 2.487038 4.278268 3.480084 4.296041 3.794266 15 C 2.989594 4.572032 3.009212 2.505848 3.996200 16 O 4.059567 4.204583 3.288628 2.715413 4.303122 17 C 4.469716 3.109943 3.499621 3.337074 4.565672 18 C 3.721216 2.692137 3.261276 3.450882 4.326935 19 C 2.641730 3.744846 2.921602 2.968353 3.942079 20 H 4.481190 2.627736 4.131594 4.463503 5.141163 21 H 2.606433 4.451968 3.595642 3.728981 4.490710 22 O 3.072988 5.692613 3.528199 2.816467 4.324114 23 O 5.582975 3.199258 4.319342 4.174139 5.309285 11 12 13 14 15 11 C 0.000000 12 H 1.093336 0.000000 13 H 1.098088 1.741241 0.000000 14 H 4.010090 4.947931 4.494622 0.000000 15 C 3.593200 3.488397 4.654925 4.497162 0.000000 16 O 3.348705 2.833809 4.373749 5.371229 1.398338 17 C 2.999506 2.503393 4.007958 5.118074 2.279780 18 C 2.933152 2.979799 3.964198 3.843263 2.318518 19 C 3.294885 3.517390 4.353454 3.316846 1.480163 20 H 3.600877 3.709595 4.511911 4.023102 3.318443 21 H 4.145358 4.516471 5.140085 2.966307 2.219946 22 O 4.449898 4.372598 5.437139 5.026816 1.202122 23 O 3.464715 2.721226 4.289120 6.085458 3.420726 16 17 18 19 20 16 O 0.000000 17 C 1.402901 0.000000 18 C 2.329938 1.476378 0.000000 19 C 2.327998 2.315750 1.396764 0.000000 20 H 3.302261 2.216011 1.079872 2.217033 0.000000 21 H 3.307002 3.325071 2.216103 1.079535 2.683036 22 O 2.272435 3.418541 3.494847 2.437954 4.464075 23 O 2.277507 1.205572 2.438281 3.496475 2.821046 21 22 23 21 H 0.000000 22 O 2.816218 0.000000 23 O 4.479333 4.493739 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 2.361289 0.595416 -0.717957 2 6 0 1.463315 1.346912 0.049145 3 6 0 1.332938 -1.386996 0.160473 4 6 0 2.295529 -0.803786 -0.656913 5 1 0 2.937309 1.073707 -1.506862 6 1 0 1.154188 -2.458789 0.118566 7 1 0 1.389559 2.419259 -0.115725 8 6 0 0.975198 -0.714848 1.472204 9 1 0 -0.004464 -1.053553 1.820901 10 1 0 1.693402 -1.090482 2.212444 11 6 0 1.046989 0.841774 1.412646 12 1 0 0.109530 1.303148 1.734651 13 1 0 1.804930 1.205108 2.119266 14 1 0 2.819985 -1.403753 -1.397144 15 6 0 -1.502097 -1.121464 -0.187023 16 8 0 -2.037322 0.035611 0.387486 17 6 0 -1.451128 1.157545 -0.217303 18 6 0 -0.397025 0.682642 -1.135467 19 6 0 -0.410612 -0.713601 -1.099817 20 1 0 -0.101499 1.302413 -1.968937 21 1 0 -0.104576 -1.379531 -1.892455 22 8 0 -1.909078 -2.215131 0.101694 23 8 0 -1.801693 2.277134 0.060241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1948757 0.8669732 0.6648710 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.5369846681 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.65D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 -0.010690 -0.001433 -0.015411 Ang= -2.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.678967200 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0092 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 -0.005063741 0.002284184 -0.001246808 2 6 0.006642104 -0.002490310 0.000434349 3 6 -0.003160935 0.001414113 -0.001340615 4 6 0.000764200 0.000805168 0.001998027 5 1 -0.000012762 0.000121877 -0.000376158 6 1 0.000867757 0.000163834 0.000248294 7 1 -0.000408055 -0.000121355 0.000136552 8 6 -0.001077620 -0.000900525 -0.000499112 9 1 -0.000317808 -0.000289338 0.000559556 10 1 -0.000497759 0.000700699 0.000407931 11 6 0.001120345 -0.000897895 0.001432830 12 1 0.000463177 0.000224093 -0.000173997 13 1 -0.000170796 -0.001082091 0.000318518 14 1 0.000228203 0.000370334 -0.000037341 15 6 0.000571533 0.000489709 -0.000146730 16 8 -0.000850128 0.001099882 0.000143949 17 6 -0.002824195 0.003536951 -0.001698828 18 6 -0.000115512 0.001871634 0.001830194 19 6 0.000468898 -0.003049208 0.000174307 20 1 0.000154680 0.000026833 0.000227510 21 1 0.000356002 0.000477230 -0.002003100 22 8 -0.000072116 0.000073217 -0.000305234 23 8 0.002934529 -0.004829037 -0.000084092 ------------------------------------------------------------------- Cartesian Forces: Max 0.006642104 RMS 0.001665813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005897397 RMS 0.000835971 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 14 16 17 18 22 23 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03194 -0.00323 0.00265 0.00617 0.00823 Eigenvalues --- 0.01283 0.01317 0.01432 0.01899 0.02246 Eigenvalues --- 0.02294 0.02623 0.02977 0.03138 0.03457 Eigenvalues --- 0.03492 0.03674 0.03862 0.03951 0.04095 Eigenvalues --- 0.04139 0.04296 0.04672 0.04774 0.05782 Eigenvalues --- 0.05967 0.06161 0.06549 0.07522 0.08497 Eigenvalues --- 0.08769 0.10315 0.10469 0.10974 0.11032 Eigenvalues --- 0.12265 0.13928 0.16799 0.18014 0.20267 Eigenvalues --- 0.21181 0.21552 0.23122 0.24668 0.25352 Eigenvalues --- 0.27068 0.29122 0.33223 0.35509 0.38371 Eigenvalues --- 0.39028 0.39158 0.39217 0.39294 0.39411 Eigenvalues --- 0.39464 0.39594 0.39741 0.39897 0.51290 Eigenvalues --- 0.53989 0.62932 0.67626 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D5 D2 1 0.57606 0.56706 -0.15440 -0.14106 -0.13114 D32 D31 D37 D11 D74 1 0.12846 0.12657 -0.12365 0.11938 0.11398 RFO step: Lambda0=5.074827499D-06 Lambda=-3.23039321D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08605822 RMS(Int)= 0.00284040 Iteration 2 RMS(Cart)= 0.00368744 RMS(Int)= 0.00105164 Iteration 3 RMS(Cart)= 0.00000533 RMS(Int)= 0.00105164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64531 -0.00590 0.00000 -0.03919 -0.03892 2.60639 R2 2.64954 -0.00054 0.00000 0.00486 0.00606 2.65560 R3 2.05532 -0.00005 0.00000 0.00015 0.00015 2.05547 R4 2.05499 -0.00008 0.00000 -0.00054 -0.00054 2.05445 R5 2.85819 0.00051 0.00000 0.00599 0.00610 2.86429 R6 4.35270 0.00023 0.00000 -0.02665 -0.02660 4.32610 R7 2.62858 0.00184 0.00000 -0.00392 -0.00306 2.62552 R8 2.05490 -0.00003 0.00000 0.00060 0.00060 2.05549 R9 2.86616 -0.00007 0.00000 -0.01696 -0.01794 2.84822 R10 4.25996 0.00125 0.00000 0.14949 0.14930 4.40926 R11 2.05534 0.00007 0.00000 -0.00027 -0.00027 2.05507 R12 2.06668 -0.00014 0.00000 0.00026 0.00026 2.06694 R13 2.07429 0.00014 0.00000 0.00024 0.00024 2.07454 R14 2.94687 -0.00149 0.00000 -0.00455 -0.00562 2.94124 R15 2.06611 -0.00011 0.00000 -0.00022 -0.00022 2.06588 R16 2.07509 0.00017 0.00000 0.00045 0.00045 2.07553 R17 2.64248 0.00047 0.00000 0.01873 0.01845 2.66093 R18 2.79710 -0.00002 0.00000 -0.00617 -0.00608 2.79102 R19 2.27168 0.00003 0.00000 -0.00175 -0.00175 2.26993 R20 2.65110 -0.00081 0.00000 -0.02453 -0.02480 2.62630 R21 2.78995 0.00084 0.00000 0.01964 0.01974 2.80970 R22 2.27820 -0.00559 0.00000 -0.00892 -0.00892 2.26928 R23 2.63950 0.00127 0.00000 -0.00347 -0.00307 2.63643 R24 2.04066 0.00013 0.00000 0.00128 0.00128 2.04194 R25 2.04002 0.00017 0.00000 0.00039 0.00039 2.04041 A1 2.07350 0.00043 0.00000 -0.00317 -0.00454 2.06896 A2 2.09571 -0.00043 0.00000 0.00491 0.00551 2.10122 A3 2.08895 0.00001 0.00000 0.00194 0.00255 2.09150 A4 2.08267 -0.00019 0.00000 -0.00066 -0.00005 2.08262 A5 2.08437 0.00004 0.00000 -0.01185 -0.01240 2.07197 A6 1.65234 0.00055 0.00000 0.03429 0.03316 1.68549 A7 2.03459 -0.00011 0.00000 -0.00011 -0.00056 2.03403 A8 1.72302 -0.00023 0.00000 -0.01093 -0.00958 1.71344 A9 1.71631 0.00029 0.00000 0.00562 0.00535 1.72167 A10 2.09945 -0.00004 0.00000 -0.01630 -0.01661 2.08284 A11 2.07788 -0.00020 0.00000 0.02728 0.02695 2.10483 A12 1.65235 -0.00051 0.00000 -0.02714 -0.02805 1.62430 A13 2.01679 0.00005 0.00000 0.00698 0.00682 2.02362 A14 1.71706 -0.00045 0.00000 -0.01207 -0.01088 1.70618 A15 1.74031 0.00143 0.00000 -0.00099 -0.00164 1.73866 A16 2.06742 -0.00034 0.00000 -0.00291 -0.00366 2.06377 A17 2.09237 -0.00024 0.00000 -0.00079 -0.00046 2.09191 A18 2.09710 0.00054 0.00000 0.00308 0.00345 2.10055 A19 1.92814 0.00049 0.00000 0.01016 0.01087 1.93901 A20 1.85173 0.00118 0.00000 0.01540 0.01636 1.86809 A21 1.98066 -0.00168 0.00000 -0.01335 -0.01606 1.96459 A22 1.83911 -0.00034 0.00000 -0.00923 -0.00975 1.82936 A23 1.94182 0.00085 0.00000 0.00488 0.00505 1.94686 A24 1.91477 -0.00041 0.00000 -0.00739 -0.00577 1.90900 A25 1.96111 0.00131 0.00000 0.00549 0.00327 1.96438 A26 1.93969 -0.00068 0.00000 -0.00739 -0.00634 1.93336 A27 1.85419 0.00015 0.00000 0.00550 0.00590 1.86008 A28 1.95035 -0.00041 0.00000 -0.00117 -0.00152 1.94884 A29 1.91504 -0.00084 0.00000 -0.01510 -0.01341 1.90163 A30 1.83660 0.00042 0.00000 0.01316 0.01281 1.84941 A31 1.88347 0.00023 0.00000 -0.00321 -0.00313 1.88034 A32 2.12298 -0.00033 0.00000 -0.00435 -0.00444 2.11855 A33 2.27635 0.00011 0.00000 0.00733 0.00730 2.28365 A34 1.90148 -0.00015 0.00000 -0.00128 -0.00139 1.90009 A35 1.88514 0.00068 0.00000 0.00985 0.00999 1.89512 A36 2.11992 -0.00085 0.00000 -0.00218 -0.00230 2.11762 A37 2.27774 0.00018 0.00000 -0.00732 -0.00742 2.27033 A38 1.73559 0.00142 0.00000 0.06935 0.06945 1.80504 A39 1.85773 0.00001 0.00000 0.03625 0.03276 1.89050 A40 1.58119 -0.00057 0.00000 -0.03259 -0.02985 1.55134 A41 1.87416 -0.00079 0.00000 -0.01224 -0.01238 1.86178 A42 2.08378 0.00011 0.00000 -0.01528 -0.01601 2.06777 A43 2.20940 0.00035 0.00000 -0.00542 -0.00675 2.20265 A44 1.71455 0.00061 0.00000 -0.03043 -0.02855 1.68601 A45 1.88111 -0.00101 0.00000 -0.05618 -0.05960 1.82150 A46 1.57775 0.00105 0.00000 0.05479 0.05541 1.63316 A47 1.87377 0.00003 0.00000 0.00966 0.00947 1.88324 A48 2.08502 -0.00010 0.00000 0.01543 0.01532 2.10034 A49 2.20824 -0.00027 0.00000 -0.01169 -0.01151 2.19673 D1 -2.96082 -0.00051 0.00000 -0.01630 -0.01660 -2.97742 D2 0.61780 0.00017 0.00000 0.01571 0.01512 0.63292 D3 -1.16778 -0.00050 0.00000 -0.00880 -0.00795 -1.17573 D4 -0.05837 -0.00044 0.00000 0.00123 0.00090 -0.05747 D5 -2.76294 0.00025 0.00000 0.03324 0.03262 -2.73031 D6 1.73467 -0.00043 0.00000 0.00872 0.00955 1.74422 D7 0.00594 0.00004 0.00000 0.01829 0.01831 0.02424 D8 2.90364 -0.00005 0.00000 0.01591 0.01579 2.91943 D9 -2.89746 0.00002 0.00000 0.00041 0.00048 -2.89697 D10 0.00025 -0.00007 0.00000 -0.00196 -0.00203 -0.00178 D11 -0.58318 -0.00078 0.00000 -0.09997 -0.10084 -0.68402 D12 -2.78330 -0.00072 0.00000 -0.09684 -0.09635 -2.87965 D13 1.51111 -0.00096 0.00000 -0.11177 -0.11159 1.39952 D14 2.98370 -0.00009 0.00000 -0.06879 -0.07022 2.91348 D15 0.78358 -0.00003 0.00000 -0.06566 -0.06573 0.71785 D16 -1.20520 -0.00027 0.00000 -0.08059 -0.08097 -1.28617 D17 1.16573 0.00005 0.00000 -0.05928 -0.06198 1.10375 D18 -1.03438 0.00011 0.00000 -0.05615 -0.05750 -1.09188 D19 -3.02316 -0.00013 0.00000 -0.07107 -0.07273 -3.09589 D20 2.91539 0.00015 0.00000 -0.08727 -0.08707 2.82832 D21 0.97116 0.00046 0.00000 -0.11117 -0.11393 0.85723 D22 -1.27424 0.00030 0.00000 -0.10182 -0.10278 -1.37702 D23 -1.26212 0.00003 0.00000 -0.08221 -0.08139 -1.34352 D24 3.07683 0.00034 0.00000 -0.10611 -0.10825 2.96858 D25 0.83143 0.00019 0.00000 -0.09676 -0.09710 0.73433 D26 0.80921 -0.00007 0.00000 -0.08363 -0.08304 0.72617 D27 -1.13502 0.00024 0.00000 -0.10753 -0.10990 -1.24492 D28 2.90276 0.00009 0.00000 -0.09818 -0.09875 2.80401 D29 2.98048 -0.00025 0.00000 -0.03068 -0.03037 2.95011 D30 0.08345 -0.00004 0.00000 -0.02773 -0.02727 0.05619 D31 -0.62133 -0.00070 0.00000 0.01496 0.01560 -0.60573 D32 2.76484 -0.00050 0.00000 0.01790 0.01869 2.78353 D33 1.19085 0.00061 0.00000 0.00376 0.00225 1.19309 D34 -1.70618 0.00081 0.00000 0.00670 0.00534 -1.70083 D35 2.78438 0.00013 0.00000 -0.09624 -0.09722 2.68716 D36 -1.51401 0.00060 0.00000 -0.09394 -0.09441 -1.60842 D37 0.58971 -0.00010 0.00000 -0.10061 -0.10018 0.48954 D38 -0.79627 -0.00032 0.00000 -0.05904 -0.05901 -0.85529 D39 1.18852 0.00015 0.00000 -0.05674 -0.05621 1.13231 D40 -2.99094 -0.00055 0.00000 -0.06341 -0.06197 -3.05291 D41 1.02280 -0.00006 0.00000 -0.07135 -0.07039 0.95241 D42 3.00759 0.00041 0.00000 -0.06905 -0.06758 2.94001 D43 -1.17187 -0.00029 0.00000 -0.07573 -0.07335 -1.24522 D44 -3.00018 0.00032 0.00000 -0.10047 -0.10079 -3.10097 D45 -1.05788 0.00031 0.00000 -0.11791 -0.11572 -1.17360 D46 1.19091 0.00018 0.00000 -0.12272 -0.12252 1.06840 D47 1.16120 0.00056 0.00000 -0.07541 -0.07625 1.08495 D48 3.10349 0.00055 0.00000 -0.09285 -0.09118 3.01231 D49 -0.93090 0.00042 0.00000 -0.09766 -0.09797 -1.02887 D50 -0.89614 0.00026 0.00000 -0.07918 -0.08005 -0.97618 D51 1.04615 0.00026 0.00000 -0.09662 -0.09498 0.95118 D52 -2.98824 0.00013 0.00000 -0.10143 -0.10177 -3.09001 D53 -0.00160 0.00000 0.00000 0.13109 0.13058 0.12898 D54 2.19273 -0.00020 0.00000 0.12460 0.12347 2.31620 D55 -2.06022 -0.00045 0.00000 0.13070 0.12999 -1.93023 D56 -2.18897 -0.00003 0.00000 0.12397 0.12457 -2.06440 D57 0.00536 -0.00023 0.00000 0.11748 0.11746 0.12282 D58 2.03560 -0.00048 0.00000 0.12358 0.12398 2.15958 D59 2.06613 0.00014 0.00000 0.13690 0.13704 2.20317 D60 -2.02273 -0.00006 0.00000 0.13041 0.12994 -1.89279 D61 0.00751 -0.00031 0.00000 0.13651 0.13646 0.14397 D62 0.11304 0.00005 0.00000 -0.02349 -0.02421 0.08883 D63 -3.05532 0.00025 0.00000 -0.03115 -0.03223 -3.08755 D64 1.86099 -0.00067 0.00000 -0.05017 -0.05244 1.80856 D65 -0.08721 0.00018 0.00000 0.02003 0.02045 -0.06676 D66 -2.76143 0.00089 0.00000 -0.00096 -0.00151 -2.76294 D67 -1.25066 -0.00088 0.00000 -0.04134 -0.04312 -1.29379 D68 3.08432 -0.00003 0.00000 0.02886 0.02977 3.11409 D69 0.41010 0.00068 0.00000 0.00788 0.00780 0.41791 D70 -0.09580 -0.00025 0.00000 0.01785 0.01866 -0.07714 D71 3.07288 -0.00044 0.00000 0.00573 0.00672 3.07960 D72 -1.89145 0.00002 0.00000 -0.06816 -0.06601 -1.95745 D73 0.03979 0.00037 0.00000 -0.00476 -0.00537 0.03442 D74 2.71497 -0.00016 0.00000 -0.06707 -0.06691 2.64806 D75 1.21977 0.00022 0.00000 -0.05442 -0.05254 1.16723 D76 -3.13218 0.00056 0.00000 0.00898 0.00810 -3.12408 D77 -0.45700 0.00003 0.00000 -0.05333 -0.05344 -0.51044 D78 0.04252 0.00068 0.00000 0.13246 0.13060 0.17312 D79 1.87413 0.00097 0.00000 0.07919 0.07873 1.95286 D80 -1.77741 0.00026 0.00000 0.11217 0.11203 -1.66538 D81 -1.80332 -0.00060 0.00000 0.04482 0.04340 -1.75991 D82 0.02829 -0.00031 0.00000 -0.00845 -0.00847 0.01983 D83 2.65993 -0.00102 0.00000 0.02453 0.02484 2.68477 D84 1.84803 0.00010 0.00000 0.11657 0.11455 1.96258 D85 -2.60354 0.00038 0.00000 0.06330 0.06268 -2.54087 D86 0.02810 -0.00032 0.00000 0.09628 0.09598 0.12408 Item Value Threshold Converged? Maximum Force 0.005897 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.349782 0.001800 NO RMS Displacement 0.086066 0.001200 NO Predicted change in Energy=-1.283263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462720 0.284969 2.643393 2 6 0 0.311965 0.838527 2.122196 3 6 0 0.692651 -1.842702 1.847702 4 6 0 1.657546 -1.101081 2.518007 5 1 0 2.288672 0.921756 2.952275 6 1 0 0.904053 -2.876092 1.582088 7 1 0 0.216541 1.920375 2.072858 8 6 0 -0.764971 -1.471966 1.945581 9 1 0 -1.317420 -1.810816 1.064484 10 1 0 -1.187622 -2.046610 2.780032 11 6 0 -0.978545 0.047833 2.204616 12 1 0 -1.734495 0.468727 1.536402 13 1 0 -1.365645 0.185196 3.223243 14 1 0 2.633632 -1.531850 2.728580 15 6 0 0.163323 -1.579799 -0.992819 16 8 0 -0.881539 -0.667446 -1.234959 17 6 0 -0.505956 0.582830 -0.758273 18 6 0 0.810446 0.455072 -0.078996 19 6 0 1.202961 -0.876879 -0.214088 20 1 0 1.465169 1.314436 -0.058568 21 1 0 2.219663 -1.240370 -0.208875 22 8 0 0.097469 -2.719684 -1.365908 23 8 0 -1.209259 1.544788 -0.906742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379242 0.000000 3 C 2.398565 2.721995 0.000000 4 C 1.405281 2.393603 1.389364 0.000000 5 H 1.087706 2.145538 3.377809 2.163049 0.000000 6 H 3.380944 3.800089 1.087721 2.143445 4.268282 7 H 2.133781 1.087168 3.799753 3.376959 2.462588 8 C 2.921706 2.555261 1.507212 2.516707 4.008500 9 H 3.822884 3.285219 2.157506 3.386278 4.902510 10 H 3.532597 3.317457 2.108612 3.009595 4.574438 11 C 2.491692 1.515719 2.548412 2.892610 3.463732 12 H 3.388418 2.160533 3.366103 3.864426 4.289033 13 H 2.888915 2.110337 3.200166 3.360291 3.737644 14 H 2.163129 3.372911 2.154062 1.087496 2.487815 15 C 4.288103 3.946354 2.901356 3.845487 5.132120 16 O 4.630794 3.868190 3.655420 4.551895 5.487143 17 C 3.941540 3.005242 3.756457 4.272038 4.657573 18 C 2.804602 2.289272 3.000967 3.143821 3.404636 19 C 3.095571 3.032279 2.333282 2.778715 3.799962 20 H 2.891436 2.512390 3.768045 3.537014 3.146034 21 H 3.321905 3.659920 2.631364 2.787698 3.830459 22 O 5.192913 4.987358 3.383877 4.487595 6.058726 23 O 4.618449 3.462281 4.762280 5.191156 5.245541 6 7 8 9 10 6 H 0.000000 7 H 4.870279 0.000000 8 C 2.211185 3.533771 0.000000 9 H 2.517473 4.158322 1.093779 0.000000 10 H 2.549160 4.267169 1.097797 1.736534 0.000000 11 C 3.532853 2.225309 1.556439 2.206652 2.182088 12 H 4.260497 2.490302 2.207645 2.364947 2.858777 13 H 4.149265 2.614870 2.177019 2.940515 2.282342 14 H 2.472423 4.264992 3.488148 4.296260 3.856113 15 C 2.976441 4.653216 3.083432 2.545283 4.034522 16 O 4.000276 4.340997 3.282785 2.604751 4.256282 17 C 4.407897 3.213461 3.405892 3.116161 4.460743 18 C 3.723521 2.670264 3.208477 3.312040 4.292403 19 C 2.704153 3.745367 2.981787 2.976459 4.005984 20 H 4.535099 2.543465 4.093186 4.332580 5.137273 21 H 2.759341 4.382820 3.688273 3.802343 4.603605 22 O 3.060346 5.776629 3.642329 2.955462 4.392415 23 O 5.495866 3.324453 4.175397 3.893265 5.146932 11 12 13 14 15 11 C 0.000000 12 H 1.093217 0.000000 13 H 1.098324 1.749821 0.000000 14 H 3.977155 4.950165 4.380315 0.000000 15 C 3.765188 3.767642 4.819557 4.466938 0.000000 16 O 3.514500 3.114300 4.564747 5.367799 1.408103 17 C 3.047667 2.605353 4.092634 5.146555 2.275941 18 C 2.929371 3.014369 3.963961 3.892858 2.322615 19 C 3.385881 3.674713 4.420518 3.336930 1.476945 20 H 3.563428 3.673827 4.478725 4.151487 3.308205 21 H 4.208674 4.647835 5.163923 2.980767 2.226727 22 O 4.643877 4.684598 5.624885 4.960635 1.201196 23 O 3.460441 2.720796 4.350830 6.119565 3.413859 16 17 18 19 20 16 O 0.000000 17 C 1.389778 0.000000 18 C 2.336474 1.486827 0.000000 19 C 2.330489 2.312420 1.395138 0.000000 20 H 3.289193 2.215890 1.080549 2.212419 0.000000 21 H 3.316405 3.324890 2.208457 1.079739 2.668123 22 O 2.277561 3.411736 3.499079 2.438182 4.455768 23 O 2.260333 1.200850 2.439642 3.487556 2.815143 21 22 23 21 H 0.000000 22 O 2.833868 0.000000 23 O 4.472318 4.483759 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 2.398372 0.370517 -0.806240 2 6 0 1.593379 1.256405 -0.121040 3 6 0 1.249255 -1.407194 0.321761 4 6 0 2.235553 -1.005234 -0.570414 5 1 0 2.991323 0.707861 -1.653418 6 1 0 0.984664 -2.460365 0.384694 7 1 0 1.598024 2.306706 -0.401719 8 6 0 0.924594 -0.572158 1.533783 9 1 0 -0.105815 -0.737525 1.861294 10 1 0 1.544813 -0.947272 2.358268 11 6 0 1.218527 0.940268 1.313166 12 1 0 0.384671 1.565664 1.642844 13 1 0 2.077505 1.230881 1.932856 14 1 0 2.701474 -1.727595 -1.236567 15 6 0 -1.589311 -1.076153 -0.179058 16 8 0 -2.070314 0.122137 0.382629 17 6 0 -1.409905 1.192512 -0.208674 18 6 0 -0.372520 0.658534 -1.130277 19 6 0 -0.480140 -0.731907 -1.091527 20 1 0 -0.089108 1.253099 -1.986873 21 1 0 -0.191746 -1.410905 -1.879960 22 8 0 -2.048547 -2.141524 0.132324 23 8 0 -1.693966 2.327628 0.061259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2008220 0.8486112 0.6559714 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.1240129022 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.03D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999171 0.029669 -0.005001 0.027427 Ang= 4.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.678125341 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0091 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 0.007152618 -0.002595235 0.003832079 2 6 -0.008574688 0.004315264 -0.001379938 3 6 0.005397790 -0.005620961 0.001521509 4 6 -0.001667867 -0.000084649 0.000159300 5 1 0.000761910 -0.000246413 -0.001081317 6 1 0.000113706 -0.000125594 0.000047306 7 1 -0.001043929 0.000154210 0.000362429 8 6 -0.002215027 0.002037077 -0.001705118 9 1 0.000426776 -0.000227758 -0.000253216 10 1 0.000781544 0.000089767 0.000498913 11 6 -0.000788186 0.000340878 -0.000222777 12 1 -0.000020100 -0.000107635 -0.000161669 13 1 0.000030327 0.000806868 -0.000307294 14 1 -0.000018165 -0.000133697 -0.000569264 15 6 -0.001957279 0.001286714 0.001625025 16 8 0.001364159 -0.005888461 0.000340107 17 6 0.002855188 0.001244520 0.002315973 18 6 0.000358967 0.000315922 -0.004921647 19 6 -0.001361127 0.002724022 0.000040425 20 1 0.000101392 -0.000251024 0.001145539 21 1 -0.000483049 -0.002031537 0.000490016 22 8 0.000366785 0.000091676 -0.001254775 23 8 -0.001581746 0.003906048 -0.000521606 ------------------------------------------------------------------- Cartesian Forces: Max 0.008574688 RMS 0.002315431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008872343 RMS 0.001070245 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 15 16 20 21 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03197 0.00076 0.00144 0.00329 0.00929 Eigenvalues --- 0.01288 0.01336 0.01462 0.01896 0.02247 Eigenvalues --- 0.02307 0.02619 0.02995 0.03141 0.03432 Eigenvalues --- 0.03536 0.03708 0.03867 0.03964 0.04094 Eigenvalues --- 0.04157 0.04315 0.04683 0.04792 0.05844 Eigenvalues --- 0.06019 0.06180 0.06577 0.07579 0.08530 Eigenvalues --- 0.08780 0.10446 0.10476 0.11002 0.11082 Eigenvalues --- 0.12333 0.14013 0.16834 0.18212 0.20316 Eigenvalues --- 0.21218 0.21682 0.23188 0.24746 0.25422 Eigenvalues --- 0.27140 0.29381 0.33498 0.35897 0.38373 Eigenvalues --- 0.39030 0.39159 0.39217 0.39296 0.39417 Eigenvalues --- 0.39466 0.39593 0.39742 0.39917 0.51565 Eigenvalues --- 0.54118 0.62955 0.67730 Eigenvectors required to have negative eigenvalues: R6 R10 D85 D5 D83 1 -0.58673 -0.55077 0.14494 0.13943 -0.13343 D32 D69 D2 D31 D11 1 -0.13328 0.12700 0.12462 -0.12221 -0.11763 RFO step: Lambda0=1.123195648D-04 Lambda=-1.80438183D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06922152 RMS(Int)= 0.00172068 Iteration 2 RMS(Cart)= 0.00231902 RMS(Int)= 0.00065891 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00065891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60639 0.00887 0.00000 0.01700 0.01705 2.62344 R2 2.65560 0.00113 0.00000 -0.00236 -0.00177 2.65383 R3 2.05547 0.00013 0.00000 0.00000 0.00000 2.05546 R4 2.05445 0.00023 0.00000 0.00026 0.00026 2.05471 R5 2.86429 -0.00030 0.00000 -0.00184 -0.00174 2.86255 R6 4.32610 0.00096 0.00000 0.00682 0.00666 4.33276 R7 2.62552 -0.00049 0.00000 0.00076 0.00127 2.62679 R8 2.05549 0.00013 0.00000 -0.00015 -0.00015 2.05534 R9 2.84822 0.00304 0.00000 0.01087 0.01053 2.85874 R10 4.40926 0.00027 0.00000 -0.04848 -0.04851 4.36076 R11 2.05507 -0.00007 0.00000 0.00031 0.00031 2.05538 R12 2.06694 0.00006 0.00000 -0.00088 -0.00088 2.06607 R13 2.07454 0.00003 0.00000 0.00003 0.00003 2.07457 R14 2.94124 0.00164 0.00000 0.00229 0.00201 2.94325 R15 2.06588 0.00007 0.00000 0.00067 0.00067 2.06655 R16 2.07553 -0.00019 0.00000 -0.00040 -0.00040 2.07514 R17 2.66093 -0.00242 0.00000 -0.01141 -0.01141 2.64952 R18 2.79102 -0.00034 0.00000 0.00345 0.00361 2.79463 R19 2.26993 0.00028 0.00000 0.00153 0.00153 2.27146 R20 2.62630 0.00388 0.00000 0.01493 0.01476 2.64106 R21 2.80970 -0.00154 0.00000 -0.00976 -0.00986 2.79983 R22 2.26928 0.00412 0.00000 0.00293 0.00293 2.27221 R23 2.63643 0.00085 0.00000 0.00290 0.00273 2.63916 R24 2.04194 -0.00012 0.00000 -0.00078 -0.00078 2.04116 R25 2.04041 0.00023 0.00000 0.00050 0.00050 2.04091 A1 2.06896 -0.00062 0.00000 0.00018 -0.00050 2.06846 A2 2.10122 0.00069 0.00000 -0.00108 -0.00085 2.10037 A3 2.09150 -0.00017 0.00000 -0.00333 -0.00318 2.08832 A4 2.08262 0.00054 0.00000 0.00565 0.00585 2.08847 A5 2.07197 -0.00024 0.00000 0.00347 0.00373 2.07570 A6 1.68549 -0.00064 0.00000 -0.02551 -0.02638 1.65911 A7 2.03403 -0.00009 0.00000 -0.00430 -0.00469 2.02934 A8 1.71344 0.00029 0.00000 0.00025 0.00135 1.71478 A9 1.72167 -0.00012 0.00000 0.01532 0.01489 1.73656 A10 2.08284 0.00010 0.00000 0.00397 0.00377 2.08660 A11 2.10483 -0.00044 0.00000 -0.01045 -0.01018 2.09465 A12 1.62430 0.00067 0.00000 0.02100 0.02015 1.64444 A13 2.02362 0.00056 0.00000 -0.00024 -0.00035 2.02327 A14 1.70618 0.00076 0.00000 0.01196 0.01287 1.71906 A15 1.73866 -0.00200 0.00000 -0.01636 -0.01678 1.72188 A16 2.06377 0.00079 0.00000 0.00677 0.00660 2.07036 A17 2.09191 -0.00002 0.00000 -0.00327 -0.00331 2.08860 A18 2.10055 -0.00083 0.00000 -0.00444 -0.00433 2.09621 A19 1.93901 -0.00068 0.00000 -0.00551 -0.00542 1.93359 A20 1.86809 -0.00110 0.00000 -0.00490 -0.00466 1.86343 A21 1.96459 0.00178 0.00000 0.00468 0.00418 1.96877 A22 1.82936 0.00057 0.00000 0.00608 0.00598 1.83534 A23 1.94686 -0.00043 0.00000 0.00011 -0.00008 1.94678 A24 1.90900 -0.00026 0.00000 -0.00053 -0.00001 1.90899 A25 1.96438 -0.00071 0.00000 0.00438 0.00413 1.96851 A26 1.93336 0.00015 0.00000 0.00192 0.00212 1.93547 A27 1.86008 -0.00002 0.00000 -0.00578 -0.00582 1.85426 A28 1.94884 0.00039 0.00000 0.00115 0.00068 1.94952 A29 1.90163 0.00042 0.00000 0.00272 0.00335 1.90499 A30 1.84941 -0.00020 0.00000 -0.00532 -0.00536 1.84404 A31 1.88034 0.00037 0.00000 0.00414 0.00410 1.88444 A32 2.11855 -0.00043 0.00000 0.00181 0.00176 2.12030 A33 2.28365 0.00007 0.00000 -0.00541 -0.00543 2.27821 A34 1.90009 0.00039 0.00000 -0.00079 -0.00096 1.89914 A35 1.89512 -0.00134 0.00000 -0.00677 -0.00713 1.88799 A36 2.11762 0.00169 0.00000 0.00260 0.00277 2.12038 A37 2.27033 -0.00034 0.00000 0.00415 0.00434 2.27467 A38 1.80504 -0.00121 0.00000 -0.05087 -0.05016 1.75488 A39 1.89050 -0.00012 0.00000 -0.00939 -0.01218 1.87831 A40 1.55134 0.00047 0.00000 0.01793 0.01965 1.57099 A41 1.86178 0.00073 0.00000 0.00803 0.00834 1.87012 A42 2.06777 -0.00018 0.00000 0.01190 0.01150 2.07927 A43 2.20265 -0.00017 0.00000 0.00154 0.00101 2.20366 A44 1.68601 -0.00017 0.00000 0.03699 0.03852 1.72453 A45 1.82150 0.00131 0.00000 0.03288 0.03007 1.85157 A46 1.63316 -0.00131 0.00000 -0.03185 -0.03099 1.60217 A47 1.88324 -0.00018 0.00000 -0.00783 -0.00819 1.87505 A48 2.10034 -0.00039 0.00000 -0.01572 -0.01577 2.08457 A49 2.19673 0.00068 0.00000 0.00770 0.00774 2.20447 D1 -2.97742 0.00015 0.00000 0.00016 0.00050 -2.97692 D2 0.63292 -0.00034 0.00000 -0.00987 -0.00981 0.62311 D3 -1.17573 0.00024 0.00000 -0.01354 -0.01247 -1.18820 D4 -0.05747 -0.00035 0.00000 -0.02175 -0.02182 -0.07929 D5 -2.73031 -0.00084 0.00000 -0.03178 -0.03213 -2.76244 D6 1.74422 -0.00026 0.00000 -0.03545 -0.03479 1.70943 D7 0.02424 0.00022 0.00000 -0.00539 -0.00541 0.01883 D8 2.91943 -0.00014 0.00000 -0.01025 -0.01068 2.90876 D9 -2.89697 0.00060 0.00000 0.01610 0.01645 -2.88052 D10 -0.00178 0.00025 0.00000 0.01125 0.01118 0.00940 D11 -0.68402 0.00089 0.00000 0.03794 0.03762 -0.64640 D12 -2.87965 0.00080 0.00000 0.03154 0.03184 -2.84781 D13 1.39952 0.00097 0.00000 0.04007 0.04034 1.43986 D14 2.91348 0.00024 0.00000 0.02561 0.02494 2.93842 D15 0.71785 0.00015 0.00000 0.01921 0.01917 0.73702 D16 -1.28617 0.00032 0.00000 0.02774 0.02766 -1.25850 D17 1.10375 -0.00001 0.00000 0.01808 0.01653 1.12028 D18 -1.09188 -0.00009 0.00000 0.01168 0.01076 -1.08112 D19 -3.09589 0.00008 0.00000 0.02021 0.01925 -3.07664 D20 2.82832 0.00013 0.00000 0.09227 0.09205 2.92037 D21 0.85723 -0.00008 0.00000 0.11039 0.10921 0.96644 D22 -1.37702 -0.00006 0.00000 0.10366 0.10312 -1.27390 D23 -1.34352 0.00061 0.00000 0.09213 0.09231 -1.25121 D24 2.96858 0.00039 0.00000 0.11025 0.10946 3.07804 D25 0.73433 0.00041 0.00000 0.10352 0.10338 0.83770 D26 0.72617 0.00056 0.00000 0.09148 0.09150 0.81767 D27 -1.24492 0.00035 0.00000 0.10960 0.10866 -1.13626 D28 2.80401 0.00037 0.00000 0.10288 0.10257 2.90658 D29 2.95011 0.00024 0.00000 0.01625 0.01581 2.96592 D30 0.05619 0.00048 0.00000 0.02094 0.02094 0.07712 D31 -0.60573 0.00098 0.00000 -0.00221 -0.00233 -0.60806 D32 2.78353 0.00122 0.00000 0.00249 0.00281 2.78633 D33 1.19309 -0.00105 0.00000 -0.01047 -0.01170 1.18140 D34 -1.70083 -0.00081 0.00000 -0.00577 -0.00657 -1.70740 D35 2.68716 -0.00003 0.00000 0.02898 0.02857 2.71573 D36 -1.60842 -0.00032 0.00000 0.03066 0.03034 -1.57808 D37 0.48954 -0.00030 0.00000 0.02956 0.02973 0.51927 D38 -0.85529 0.00059 0.00000 0.01219 0.01211 -0.84317 D39 1.13231 0.00030 0.00000 0.01387 0.01389 1.14620 D40 -3.05291 0.00032 0.00000 0.01277 0.01328 -3.03963 D41 0.95241 0.00055 0.00000 0.01701 0.01773 0.97014 D42 2.94001 0.00026 0.00000 0.01869 0.01950 2.95951 D43 -1.24522 0.00027 0.00000 0.01760 0.01890 -1.22632 D44 -3.10097 0.00017 0.00000 0.09588 0.09557 -3.00539 D45 -1.17360 0.00022 0.00000 0.10652 0.10748 -1.06612 D46 1.06840 0.00082 0.00000 0.11208 0.11218 1.18057 D47 1.08495 -0.00016 0.00000 0.08618 0.08560 1.17055 D48 3.01231 -0.00011 0.00000 0.09682 0.09751 3.10982 D49 -1.02887 0.00049 0.00000 0.10238 0.10220 -0.92667 D50 -0.97618 -0.00046 0.00000 0.08727 0.08680 -0.88939 D51 0.95118 -0.00041 0.00000 0.09791 0.09871 1.04988 D52 -3.09001 0.00019 0.00000 0.10347 0.10340 -2.98661 D53 0.12898 0.00027 0.00000 -0.04379 -0.04396 0.08502 D54 2.31620 0.00022 0.00000 -0.03689 -0.03734 2.27886 D55 -1.93023 0.00047 0.00000 -0.04105 -0.04144 -1.97166 D56 -2.06440 0.00013 0.00000 -0.04018 -0.03992 -2.10432 D57 0.12282 0.00008 0.00000 -0.03328 -0.03330 0.08952 D58 2.15958 0.00032 0.00000 -0.03744 -0.03740 2.12218 D59 2.20317 -0.00016 0.00000 -0.04734 -0.04718 2.15600 D60 -1.89279 -0.00021 0.00000 -0.04044 -0.04055 -1.93334 D61 0.14397 0.00003 0.00000 -0.04460 -0.04465 0.09932 D62 0.08883 0.00036 0.00000 0.03298 0.03236 0.12118 D63 -3.08755 0.00072 0.00000 0.04742 0.04650 -3.04104 D64 1.80856 0.00090 0.00000 0.03149 0.02953 1.83809 D65 -0.06676 -0.00041 0.00000 -0.01597 -0.01560 -0.08235 D66 -2.76294 -0.00082 0.00000 0.01337 0.01285 -2.75008 D67 -1.29379 0.00049 0.00000 0.01496 0.01343 -1.28035 D68 3.11409 -0.00081 0.00000 -0.03249 -0.03169 3.08239 D69 0.41791 -0.00122 0.00000 -0.00315 -0.00324 0.41466 D70 -0.07714 -0.00017 0.00000 -0.03669 -0.03597 -0.11311 D71 3.07960 -0.00018 0.00000 -0.03535 -0.03445 3.04515 D72 -1.95745 0.00027 0.00000 0.05571 0.05750 -1.89995 D73 0.03442 -0.00011 0.00000 0.02628 0.02587 0.06029 D74 2.64806 0.00046 0.00000 0.06012 0.06018 2.70825 D75 1.16723 0.00030 0.00000 0.05419 0.05577 1.22300 D76 -3.12408 -0.00007 0.00000 0.02476 0.02414 -3.09995 D77 -0.51044 0.00049 0.00000 0.05861 0.05845 -0.45199 D78 0.17312 -0.00113 0.00000 -0.11573 -0.11665 0.05647 D79 1.95286 -0.00087 0.00000 -0.06492 -0.06506 1.88780 D80 -1.66538 -0.00079 0.00000 -0.10428 -0.10413 -1.76951 D81 -1.75991 -0.00003 0.00000 -0.05712 -0.05805 -1.81796 D82 0.01983 0.00023 0.00000 -0.00631 -0.00646 0.01336 D83 2.68477 0.00031 0.00000 -0.04567 -0.04553 2.63925 D84 1.96258 -0.00068 0.00000 -0.09871 -0.09994 1.86264 D85 -2.54087 -0.00042 0.00000 -0.04790 -0.04835 -2.58921 D86 0.12408 -0.00035 0.00000 -0.08726 -0.08741 0.03667 Item Value Threshold Converged? Maximum Force 0.008872 0.000450 NO RMS Force 0.001070 0.000300 NO Maximum Displacement 0.295481 0.001800 NO RMS Displacement 0.069238 0.001200 NO Predicted change in Energy=-1.112234D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437859 0.313148 2.639827 2 6 0 0.266675 0.830057 2.102788 3 6 0 0.740582 -1.850747 1.861350 4 6 0 1.675902 -1.066191 2.526068 5 1 0 2.249014 0.977056 2.930265 6 1 0 0.981450 -2.883426 1.619439 7 1 0 0.132427 1.907303 2.041512 8 6 0 -0.732446 -1.521587 1.963089 9 1 0 -1.277758 -1.911788 1.099541 10 1 0 -1.122691 -2.078801 2.824724 11 6 0 -0.998346 -0.000667 2.167824 12 1 0 -1.748990 0.376410 1.467652 13 1 0 -1.419950 0.159700 3.169018 14 1 0 2.667129 -1.460714 2.737791 15 6 0 0.070994 -1.542689 -0.969546 16 8 0 -0.917163 -0.573713 -1.194099 17 6 0 -0.441768 0.664988 -0.754925 18 6 0 0.858644 0.447658 -0.079013 19 6 0 1.165121 -0.909298 -0.202268 20 1 0 1.567850 1.260831 -0.029337 21 1 0 2.154535 -1.341138 -0.233622 22 8 0 -0.058893 -2.673213 -1.356672 23 8 0 -1.068815 1.676034 -0.929177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388264 0.000000 3 C 2.403053 2.733055 0.000000 4 C 1.404344 2.400176 1.390037 0.000000 5 H 1.087704 2.153135 3.378523 2.160253 0.000000 6 H 3.386382 3.812412 1.087641 2.146295 4.269462 7 H 2.145568 1.087307 3.811201 3.385082 2.476929 8 C 2.921378 2.558904 1.512782 2.514850 4.008460 9 H 3.833718 3.302952 2.158188 3.387348 4.912748 10 H 3.508849 3.303481 2.109949 2.991103 4.551680 11 C 2.501272 1.514798 2.557459 2.900911 3.476004 12 H 3.396174 2.161504 3.363509 3.864095 4.299307 13 H 2.910440 2.104977 3.227970 3.391238 3.766479 14 H 2.160391 3.378319 2.152175 1.087661 2.480845 15 C 4.282525 3.886830 2.925272 3.875835 5.128490 16 O 4.586026 3.773792 3.703336 4.561377 5.425858 17 C 3.896297 2.948841 3.817299 4.271584 4.573655 18 C 2.783105 2.292795 3.010251 3.121874 3.356955 19 C 3.105844 3.024210 2.307613 2.780168 3.813911 20 H 2.835390 2.534675 3.733763 3.457861 3.050206 21 H 3.392196 3.706334 2.578346 2.814351 3.923408 22 O 5.208707 4.934244 3.416325 4.546175 6.085124 23 O 4.569317 3.419360 4.847591 5.195382 5.137300 6 7 8 9 10 6 H 0.000000 7 H 4.883654 0.000000 8 C 2.215884 3.537152 0.000000 9 H 2.513642 4.178683 1.093315 0.000000 10 H 2.554906 4.251796 1.097813 1.740171 0.000000 11 C 3.539861 2.221476 1.557503 2.207189 2.183029 12 H 4.254982 2.492525 2.209347 2.365040 2.874361 13 H 4.174749 2.595238 2.180287 2.931555 2.284248 14 H 2.473122 4.272360 3.487259 4.295284 3.840876 15 C 3.054398 4.579595 3.040774 2.497296 4.013575 16 O 4.105545 4.210257 3.301578 2.679786 4.296331 17 C 4.500489 3.113376 3.500458 3.282940 4.561351 18 C 3.741115 2.674805 3.252641 3.394140 4.329015 19 C 2.692496 3.746231 2.943540 2.944036 3.970454 20 H 4.498577 2.601304 4.123466 4.408782 5.151487 21 H 2.681159 4.451688 3.632183 3.726070 4.542888 22 O 3.159706 5.706610 3.577811 2.845766 4.355349 23 O 5.611391 3.212704 4.324711 4.126962 5.309751 11 12 13 14 15 11 C 0.000000 12 H 1.093569 0.000000 13 H 1.098115 1.746389 0.000000 14 H 3.986516 4.948776 4.417682 0.000000 15 C 3.655737 3.596556 4.716858 4.526696 0.000000 16 O 3.411378 2.946113 4.452805 5.393855 1.402067 17 C 3.048826 2.594601 4.075473 5.136431 2.276583 18 C 2.949184 3.032655 3.978016 3.853166 2.318388 19 C 3.335197 3.596348 4.380744 3.347244 1.478855 20 H 3.606142 3.744943 4.513193 4.033884 3.314256 21 H 4.183834 4.591493 5.158237 3.017672 2.218862 22 O 4.521852 4.487030 5.509968 5.066160 1.202007 23 O 3.522458 2.810062 4.383807 6.102714 3.414817 16 17 18 19 20 16 O 0.000000 17 C 1.397589 0.000000 18 C 2.332403 1.481608 0.000000 19 C 2.330719 2.316441 1.396585 0.000000 20 H 3.301138 2.218123 1.080135 2.213946 0.000000 21 H 3.308592 3.322212 2.214278 1.080004 2.675103 22 O 2.273974 3.413544 3.494871 2.437674 4.459239 23 O 2.270362 1.202399 2.438603 3.493251 2.816754 21 22 23 21 H 0.000000 22 O 2.816901 0.000000 23 O 4.469576 4.485381 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 2.361278 0.573195 -0.751405 2 6 0 1.486896 1.326744 0.019889 3 6 0 1.350982 -1.398232 0.179963 4 6 0 2.299383 -0.826832 -0.660418 5 1 0 2.912738 1.035589 -1.566992 6 1 0 1.176535 -2.471084 0.140974 7 1 0 1.409848 2.398538 -0.146123 8 6 0 0.979449 -0.714478 1.477249 9 1 0 -0.022402 -1.011150 1.799148 10 1 0 1.656345 -1.106975 2.247282 11 6 0 1.121631 0.834850 1.405253 12 1 0 0.225405 1.340748 1.775037 13 1 0 1.936621 1.152984 2.068909 14 1 0 2.810629 -1.437596 -1.401094 15 6 0 -1.536876 -1.106896 -0.184204 16 8 0 -2.046343 0.058409 0.405966 17 6 0 -1.449523 1.167962 -0.198973 18 6 0 -0.395296 0.681244 -1.119231 19 6 0 -0.443597 -0.714365 -1.099449 20 1 0 -0.101191 1.298509 -1.955399 21 1 0 -0.163789 -1.375412 -1.906378 22 8 0 -1.970547 -2.192819 0.094222 23 8 0 -1.793948 2.288997 0.066386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1967455 0.8523482 0.6576870 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3451209263 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.82D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999365 -0.028557 0.000803 -0.021284 Ang= -4.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679150313 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0092 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 0.001084864 -0.000260729 0.000595044 2 6 -0.001548998 0.000809223 0.000106497 3 6 0.000687972 -0.001552680 0.000528255 4 6 0.000038533 -0.000374186 0.000210736 5 1 0.000098567 -0.000002080 -0.000159261 6 1 0.000165523 0.000090401 -0.000222258 7 1 -0.000167871 0.000060755 0.000092621 8 6 -0.000593346 0.000576653 -0.000542640 9 1 -0.000169884 -0.000406594 0.000214976 10 1 0.000230456 0.000227271 0.000291365 11 6 0.000037174 0.000034040 -0.000029186 12 1 0.000199020 -0.000056702 -0.000348517 13 1 -0.000189799 0.000209412 -0.000141313 14 1 0.000006350 -0.000013086 -0.000182427 15 6 -0.000174304 0.000183231 0.000503820 16 8 0.000177080 -0.001279542 -0.000024380 17 6 0.000109010 0.000928295 0.000693823 18 6 0.000307111 0.000001494 -0.001332683 19 6 -0.000220525 0.000901993 -0.000755142 20 1 -0.000114704 0.000054186 0.000233646 21 1 -0.000115223 -0.000449812 0.000291608 22 8 -0.000027642 0.000271118 -0.000037863 23 8 0.000180634 0.000047341 0.000013281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552680 RMS 0.000496526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001508256 RMS 0.000220796 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 21 22 23 26 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02463 0.00113 0.00267 0.00462 0.00915 Eigenvalues --- 0.01253 0.01309 0.01502 0.01900 0.02234 Eigenvalues --- 0.02320 0.02545 0.02956 0.03145 0.03411 Eigenvalues --- 0.03509 0.03610 0.03851 0.03953 0.04106 Eigenvalues --- 0.04162 0.04306 0.04672 0.04797 0.05833 Eigenvalues --- 0.05976 0.06162 0.06580 0.07593 0.08526 Eigenvalues --- 0.08763 0.10437 0.10489 0.10978 0.11020 Eigenvalues --- 0.12326 0.13979 0.16836 0.18145 0.20284 Eigenvalues --- 0.21196 0.21707 0.23184 0.24710 0.25421 Eigenvalues --- 0.27216 0.29403 0.33374 0.35805 0.38373 Eigenvalues --- 0.39030 0.39159 0.39217 0.39295 0.39415 Eigenvalues --- 0.39465 0.39593 0.39742 0.39913 0.51335 Eigenvalues --- 0.54023 0.62969 0.68149 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D5 D32 1 -0.58343 -0.56035 0.14721 0.13598 -0.13318 D37 D83 D2 D31 D69 1 0.13209 -0.13186 0.12787 -0.12692 0.11153 RFO step: Lambda0=2.387138137D-05 Lambda=-3.16188020D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03729398 RMS(Int)= 0.00066564 Iteration 2 RMS(Cart)= 0.00082772 RMS(Int)= 0.00015535 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00015535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62344 0.00151 0.00000 0.00442 0.00450 2.62793 R2 2.65383 0.00057 0.00000 -0.00062 -0.00047 2.65335 R3 2.05546 0.00003 0.00000 0.00000 0.00000 2.05546 R4 2.05471 0.00008 0.00000 0.00023 0.00023 2.05495 R5 2.86255 -0.00010 0.00000 -0.00146 -0.00144 2.86111 R6 4.33276 0.00027 0.00000 0.00637 0.00636 4.33912 R7 2.62679 0.00013 0.00000 0.00223 0.00230 2.62909 R8 2.05534 0.00000 0.00000 -0.00027 -0.00027 2.05508 R9 2.85874 0.00079 0.00000 0.00327 0.00320 2.86194 R10 4.36076 0.00040 0.00000 -0.03198 -0.03201 4.32875 R11 2.05538 -0.00003 0.00000 0.00001 0.00001 2.05539 R12 2.06607 0.00006 0.00000 0.00037 0.00037 2.06644 R13 2.07457 0.00003 0.00000 0.00019 0.00019 2.07475 R14 2.94325 0.00028 0.00000 0.00134 0.00126 2.94451 R15 2.06655 0.00007 0.00000 -0.00013 -0.00013 2.06642 R16 2.07514 -0.00003 0.00000 -0.00019 -0.00019 2.07494 R17 2.64952 -0.00052 0.00000 -0.00351 -0.00357 2.64596 R18 2.79463 -0.00036 0.00000 0.00111 0.00112 2.79575 R19 2.27146 -0.00024 0.00000 -0.00008 -0.00008 2.27138 R20 2.64106 0.00081 0.00000 0.00473 0.00469 2.64575 R21 2.79983 -0.00042 0.00000 -0.00389 -0.00387 2.79597 R22 2.27221 -0.00006 0.00000 -0.00097 -0.00097 2.27123 R23 2.63916 0.00009 0.00000 0.00128 0.00127 2.64043 R24 2.04116 -0.00002 0.00000 -0.00008 -0.00008 2.04108 R25 2.04091 0.00007 0.00000 0.00023 0.00023 2.04114 A1 2.06846 -0.00006 0.00000 0.00107 0.00084 2.06930 A2 2.10037 0.00003 0.00000 -0.00290 -0.00279 2.09758 A3 2.08832 0.00001 0.00000 0.00028 0.00038 2.08870 A4 2.08847 0.00012 0.00000 0.00028 0.00036 2.08883 A5 2.07570 -0.00005 0.00000 0.00618 0.00596 2.08166 A6 1.65911 -0.00003 0.00000 -0.00445 -0.00446 1.65466 A7 2.02934 -0.00001 0.00000 -0.00247 -0.00237 2.02697 A8 1.71478 0.00003 0.00000 0.00204 0.00215 1.71693 A9 1.73656 -0.00014 0.00000 -0.00644 -0.00654 1.73002 A10 2.08660 -0.00004 0.00000 0.00135 0.00140 2.08800 A11 2.09465 -0.00006 0.00000 -0.01043 -0.01070 2.08396 A12 1.64444 0.00009 0.00000 0.00838 0.00842 1.65287 A13 2.02327 0.00018 0.00000 0.00274 0.00285 2.02612 A14 1.71906 0.00017 0.00000 -0.00373 -0.00363 1.71543 A15 1.72188 -0.00045 0.00000 0.01018 0.01007 1.73195 A16 2.07036 0.00004 0.00000 -0.00040 -0.00062 2.06974 A17 2.08860 0.00004 0.00000 -0.00055 -0.00043 2.08817 A18 2.09621 -0.00010 0.00000 0.00092 0.00103 2.09724 A19 1.93359 -0.00011 0.00000 0.00106 0.00131 1.93490 A20 1.86343 -0.00010 0.00000 -0.00561 -0.00535 1.85808 A21 1.96877 0.00022 0.00000 0.00143 0.00058 1.96935 A22 1.83534 0.00003 0.00000 0.00309 0.00297 1.83831 A23 1.94678 0.00003 0.00000 0.00327 0.00350 1.95028 A24 1.90899 -0.00009 0.00000 -0.00366 -0.00340 1.90559 A25 1.96851 0.00007 0.00000 0.00242 0.00167 1.97018 A26 1.93547 -0.00006 0.00000 -0.00174 -0.00146 1.93401 A27 1.85426 -0.00006 0.00000 0.00238 0.00257 1.85683 A28 1.94952 -0.00001 0.00000 -0.00024 -0.00006 1.94947 A29 1.90499 0.00002 0.00000 0.00014 0.00040 1.90538 A30 1.84404 0.00003 0.00000 -0.00318 -0.00329 1.84075 A31 1.88444 0.00012 0.00000 0.00122 0.00122 1.88567 A32 2.12030 -0.00017 0.00000 0.00035 0.00035 2.12065 A33 2.27821 0.00005 0.00000 -0.00155 -0.00155 2.27667 A34 1.89914 0.00003 0.00000 0.00020 0.00018 1.89932 A35 1.88799 -0.00030 0.00000 -0.00227 -0.00223 1.88576 A36 2.12038 0.00033 0.00000 -0.00012 -0.00014 2.12024 A37 2.27467 -0.00003 0.00000 0.00236 0.00234 2.27701 A38 1.75488 -0.00041 0.00000 -0.02081 -0.02072 1.73416 A39 1.87831 -0.00004 0.00000 -0.01047 -0.01092 1.86739 A40 1.57099 0.00014 0.00000 0.01221 0.01247 1.58346 A41 1.87012 0.00016 0.00000 0.00282 0.00275 1.87287 A42 2.07927 -0.00004 0.00000 0.00276 0.00270 2.08196 A43 2.20366 0.00002 0.00000 0.00324 0.00323 2.20689 A44 1.72453 -0.00026 0.00000 0.00495 0.00513 1.72966 A45 1.85157 0.00029 0.00000 0.01477 0.01432 1.86590 A46 1.60217 -0.00024 0.00000 -0.01087 -0.01071 1.59147 A47 1.87505 -0.00001 0.00000 -0.00246 -0.00243 1.87261 A48 2.08457 -0.00002 0.00000 -0.00251 -0.00259 2.08199 A49 2.20447 0.00013 0.00000 0.00101 0.00107 2.20554 D1 -2.97692 0.00004 0.00000 0.00745 0.00743 -2.96949 D2 0.62311 -0.00010 0.00000 -0.00151 -0.00161 0.62150 D3 -1.18820 0.00008 0.00000 0.00722 0.00733 -1.18087 D4 -0.07929 -0.00006 0.00000 0.00040 0.00038 -0.07890 D5 -2.76244 -0.00020 0.00000 -0.00856 -0.00866 -2.77110 D6 1.70943 -0.00002 0.00000 0.00017 0.00029 1.70972 D7 0.01883 -0.00004 0.00000 -0.01610 -0.01608 0.00276 D8 2.90876 -0.00011 0.00000 -0.01606 -0.01606 2.89270 D9 -2.88052 0.00005 0.00000 -0.00864 -0.00862 -2.88914 D10 0.00940 -0.00002 0.00000 -0.00861 -0.00860 0.00080 D11 -0.64640 0.00024 0.00000 0.05028 0.05026 -0.59614 D12 -2.84781 0.00025 0.00000 0.05010 0.05020 -2.79761 D13 1.43986 0.00027 0.00000 0.05339 0.05339 1.49324 D14 2.93842 0.00007 0.00000 0.04101 0.04093 2.97935 D15 0.73702 0.00007 0.00000 0.04082 0.04087 0.77788 D16 -1.25850 0.00010 0.00000 0.04411 0.04405 -1.21445 D17 1.12028 0.00012 0.00000 0.04293 0.04274 1.16302 D18 -1.08112 0.00012 0.00000 0.04275 0.04268 -1.03844 D19 -3.07664 0.00014 0.00000 0.04604 0.04586 -3.03078 D20 2.92037 -0.00004 0.00000 0.02928 0.02929 2.94967 D21 0.96644 -0.00003 0.00000 0.03831 0.03810 1.00454 D22 -1.27390 -0.00010 0.00000 0.03250 0.03238 -1.24152 D23 -1.25121 0.00009 0.00000 0.02897 0.02908 -1.22213 D24 3.07804 0.00010 0.00000 0.03800 0.03789 3.11593 D25 0.83770 0.00003 0.00000 0.03219 0.03217 0.86987 D26 0.81767 0.00005 0.00000 0.02529 0.02551 0.84318 D27 -1.13626 0.00006 0.00000 0.03432 0.03431 -1.10195 D28 2.90658 -0.00001 0.00000 0.02851 0.02859 2.93518 D29 2.96592 0.00000 0.00000 0.00411 0.00411 2.97003 D30 0.07712 0.00005 0.00000 0.00429 0.00431 0.08144 D31 -0.60806 0.00025 0.00000 -0.01173 -0.01158 -0.61963 D32 2.78633 0.00030 0.00000 -0.01154 -0.01138 2.77495 D33 1.18140 -0.00024 0.00000 0.00319 0.00303 1.18442 D34 -1.70740 -0.00019 0.00000 0.00337 0.00322 -1.70418 D35 2.71573 0.00012 0.00000 0.06572 0.06555 2.78128 D36 -1.57808 0.00004 0.00000 0.06681 0.06676 -1.51132 D37 0.51927 0.00000 0.00000 0.05942 0.05939 0.57866 D38 -0.84317 0.00030 0.00000 0.05026 0.05020 -0.79297 D39 1.14620 0.00023 0.00000 0.05135 0.05141 1.19762 D40 -3.03963 0.00018 0.00000 0.04396 0.04404 -2.99559 D41 0.97014 0.00031 0.00000 0.05223 0.05230 1.02244 D42 2.95951 0.00023 0.00000 0.05332 0.05351 3.01303 D43 -1.22632 0.00018 0.00000 0.04594 0.04614 -1.18018 D44 -3.00539 0.00005 0.00000 0.03608 0.03609 -2.96931 D45 -1.06612 0.00003 0.00000 0.03936 0.03947 -1.02665 D46 1.18057 0.00015 0.00000 0.04017 0.04021 1.22078 D47 1.17055 0.00005 0.00000 0.03352 0.03346 1.20401 D48 3.10982 0.00003 0.00000 0.03680 0.03684 -3.13652 D49 -0.92667 0.00014 0.00000 0.03760 0.03759 -0.88909 D50 -0.88939 -0.00008 0.00000 0.02906 0.02889 -0.86050 D51 1.04988 -0.00010 0.00000 0.03234 0.03227 1.08215 D52 -2.98661 0.00002 0.00000 0.03314 0.03301 -2.95360 D53 0.08502 -0.00006 0.00000 -0.07336 -0.07340 0.01161 D54 2.27886 -0.00009 0.00000 -0.07397 -0.07409 2.20477 D55 -1.97166 -0.00004 0.00000 -0.07791 -0.07791 -2.04957 D56 -2.10432 -0.00011 0.00000 -0.07850 -0.07842 -2.18275 D57 0.08952 -0.00014 0.00000 -0.07911 -0.07911 0.01041 D58 2.12218 -0.00009 0.00000 -0.08305 -0.08293 2.03926 D59 2.15600 -0.00010 0.00000 -0.08195 -0.08201 2.07399 D60 -1.93334 -0.00014 0.00000 -0.08256 -0.08270 -2.01604 D61 0.09932 -0.00009 0.00000 -0.08650 -0.08651 0.01280 D62 0.12118 0.00001 0.00000 0.00234 0.00224 0.12342 D63 -3.04104 0.00001 0.00000 0.00351 0.00334 -3.03770 D64 1.83809 0.00016 0.00000 0.02018 0.01984 1.85793 D65 -0.08235 -0.00005 0.00000 0.00291 0.00297 -0.07939 D66 -2.75008 -0.00028 0.00000 0.00980 0.00974 -2.74034 D67 -1.28035 0.00017 0.00000 0.01884 0.01857 -1.26179 D68 3.08239 -0.00005 0.00000 0.00157 0.00169 3.08408 D69 0.41466 -0.00027 0.00000 0.00846 0.00846 0.42313 D70 -0.11311 0.00004 0.00000 -0.00635 -0.00624 -0.11935 D71 3.04515 0.00005 0.00000 -0.00476 -0.00462 3.04053 D72 -1.89995 0.00009 0.00000 0.02722 0.02752 -1.87244 D73 0.06029 -0.00007 0.00000 0.00813 0.00807 0.06836 D74 2.70825 0.00018 0.00000 0.02431 0.02433 2.73257 D75 1.22300 0.00008 0.00000 0.02541 0.02566 1.24866 D76 -3.09995 -0.00008 0.00000 0.00632 0.00622 -3.09373 D77 -0.45199 0.00017 0.00000 0.02250 0.02247 -0.42952 D78 0.05647 -0.00020 0.00000 -0.04403 -0.04411 0.01236 D79 1.88780 -0.00037 0.00000 -0.03351 -0.03353 1.85427 D80 -1.76951 -0.00018 0.00000 -0.04235 -0.04231 -1.81182 D81 -1.81796 0.00022 0.00000 -0.01728 -0.01735 -1.83532 D82 0.01336 0.00005 0.00000 -0.00676 -0.00677 0.00659 D83 2.63925 0.00024 0.00000 -0.01560 -0.01555 2.62369 D84 1.86264 -0.00003 0.00000 -0.03476 -0.03490 1.82774 D85 -2.58921 -0.00021 0.00000 -0.02424 -0.02432 -2.61353 D86 0.03667 -0.00002 0.00000 -0.03308 -0.03310 0.00357 Item Value Threshold Converged? Maximum Force 0.001508 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.149253 0.001800 NO RMS Displacement 0.037283 0.001200 NO Predicted change in Energy=-1.679562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425133 0.314862 2.645270 2 6 0 0.251676 0.821717 2.097562 3 6 0 0.759278 -1.854288 1.852841 4 6 0 1.685039 -1.059376 2.521176 5 1 0 2.224051 0.988990 2.945910 6 1 0 1.012662 -2.882520 1.605476 7 1 0 0.105634 1.897704 2.039000 8 6 0 -0.717579 -1.545208 1.983197 9 1 0 -1.282010 -1.985420 1.156516 10 1 0 -1.066484 -2.067734 2.883554 11 6 0 -1.005605 -0.021117 2.131781 12 1 0 -1.727791 0.328138 1.388670 13 1 0 -1.475961 0.163586 3.106605 14 1 0 2.683260 -1.438859 2.727475 15 6 0 0.032500 -1.521935 -0.952423 16 8 0 -0.929887 -0.529399 -1.174205 17 6 0 -0.415380 0.701580 -0.749741 18 6 0 0.879635 0.450543 -0.079651 19 6 0 1.151697 -0.914757 -0.199103 20 1 0 1.606867 1.246905 -0.020095 21 1 0 2.129476 -1.371278 -0.246060 22 8 0 -0.130563 -2.650826 -1.331549 23 8 0 -1.014286 1.727910 -0.929980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390643 0.000000 3 C 2.403439 2.734694 0.000000 4 C 1.404095 2.402601 1.391255 0.000000 5 H 1.087705 2.153587 3.380028 2.160263 0.000000 6 H 3.387412 3.813479 1.087499 2.148127 4.272331 7 H 2.148030 1.087431 3.813050 3.386937 2.477082 8 C 2.913661 2.560248 1.514473 2.509587 4.000271 9 H 3.851793 3.334334 2.160768 3.394589 4.933711 10 H 3.455677 3.271736 2.107447 2.952792 4.491667 11 C 2.506999 1.514033 2.559909 2.910185 3.480489 12 H 3.394135 2.159731 3.341249 3.854241 4.298695 13 H 2.941439 2.106190 3.261906 3.439518 3.794365 14 H 2.159902 3.379289 2.153898 1.087664 2.480531 15 C 4.272781 3.852682 2.916878 3.874370 5.128805 16 O 4.565883 3.731765 3.711013 4.557911 5.406309 17 C 3.881126 2.926864 3.832195 4.267508 4.550498 18 C 2.782297 2.296163 3.010192 3.113332 3.354311 19 C 3.110819 3.016629 2.290674 2.775840 3.829530 20 H 2.829470 2.549862 3.720711 3.432652 3.040496 21 H 3.420374 3.718592 2.552671 2.820001 3.970955 22 O 5.199095 4.895249 3.400975 4.546714 6.090083 23 O 4.553008 3.404388 4.870499 5.192860 5.104444 6 7 8 9 10 6 H 0.000000 7 H 4.884792 0.000000 8 C 2.219192 3.540402 0.000000 9 H 2.504371 4.216988 1.093513 0.000000 10 H 2.572977 4.220407 1.097912 1.742380 0.000000 11 C 3.540908 2.219310 1.558169 2.210436 2.181172 12 H 4.226750 2.499583 2.209845 2.367523 2.900381 13 H 4.210155 2.578447 2.181093 2.908383 2.279521 14 H 2.476679 4.272096 3.482954 4.300001 3.805316 15 C 3.058555 4.543996 3.030021 2.527920 4.027454 16 O 4.127627 4.157863 3.323572 2.770605 4.341722 17 C 4.520191 3.078838 3.550821 3.406587 4.614528 18 C 3.737199 2.679933 3.284732 3.483495 4.348527 19 C 2.673561 3.743433 2.941785 2.984452 3.968937 20 H 4.477467 2.630040 4.148750 4.491987 5.154106 21 H 2.638051 4.472548 3.620161 3.739335 4.526997 22 O 3.160183 5.666173 3.543236 2.821181 4.356953 23 O 5.638539 3.177718 4.391804 4.267782 5.380770 11 12 13 14 15 11 C 0.000000 12 H 1.093501 0.000000 13 H 1.098013 1.744074 0.000000 14 H 3.996570 4.936805 4.473331 0.000000 15 C 3.583634 3.464407 4.646735 4.535977 0.000000 16 O 3.345688 2.817863 4.370785 5.394910 1.400180 17 C 3.028832 2.536668 4.035551 5.125825 2.277213 18 C 2.943982 2.994933 3.972834 3.834431 2.317335 19 C 3.299328 3.515290 4.358339 3.344433 1.479446 20 H 3.614341 3.734795 4.522572 3.990123 3.318787 21 H 4.160024 4.520936 5.157068 3.025419 2.217872 22 O 4.435732 4.338774 5.424779 5.085483 1.201965 23 O 3.526124 2.800819 4.353650 6.089109 3.414346 16 17 18 19 20 16 O 0.000000 17 C 1.400070 0.000000 18 C 2.330816 1.479562 0.000000 19 C 2.330733 2.317645 1.397257 0.000000 20 H 3.304897 2.217937 1.080095 2.216304 0.000000 21 H 3.306042 3.320652 2.215587 1.080124 2.679377 22 O 2.272472 3.414418 3.493742 2.437326 4.464401 23 O 2.272050 1.201885 2.437553 3.494188 2.815972 21 22 23 21 H 0.000000 22 O 2.814836 0.000000 23 O 4.467208 4.485037 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 2.341656 0.670037 -0.711643 2 6 0 1.430571 1.358048 0.082367 3 6 0 1.391795 -1.376146 0.117464 4 6 0 2.322977 -0.733802 -0.692401 5 1 0 2.884952 1.190620 -1.497088 6 1 0 1.251690 -2.450841 0.027715 7 1 0 1.317440 2.433094 -0.035889 8 6 0 1.021013 -0.765400 1.452807 9 1 0 0.057555 -1.147307 1.801613 10 1 0 1.758644 -1.132593 2.178396 11 6 0 1.052135 0.792354 1.434800 12 1 0 0.108182 1.219612 1.784296 13 1 0 1.813471 1.145987 2.142574 14 1 0 2.852721 -1.289465 -1.462870 15 6 0 -1.498292 -1.129992 -0.190728 16 8 0 -2.036047 0.015556 0.408475 17 6 0 -1.475374 1.147100 -0.196052 18 6 0 -0.410681 0.694025 -1.118145 19 6 0 -0.421017 -0.703173 -1.110546 20 1 0 -0.119638 1.329058 -1.941937 21 1 0 -0.136239 -1.350227 -1.927180 22 8 0 -1.900243 -2.229311 0.082498 23 8 0 -1.853393 2.255474 0.074383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1957000 0.8572699 0.6604996 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0918099270 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 -0.012534 0.001066 -0.013388 Ang= -2.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679306227 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0092 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 0.000172080 -0.000159505 -0.000079826 2 6 -0.000069573 0.000075208 0.000258374 3 6 0.000119351 -0.000250931 0.000289116 4 6 -0.000114264 0.000116883 0.000052292 5 1 0.000074226 -0.000061549 -0.000047295 6 1 0.000024173 0.000018280 -0.000011267 7 1 0.000007118 0.000012306 0.000008145 8 6 0.000058114 -0.000053067 0.000096169 9 1 0.000027237 0.000077555 -0.000084687 10 1 0.000091853 -0.000012165 0.000039192 11 6 -0.000275274 0.000017034 -0.000095586 12 1 -0.000005967 -0.000003791 -0.000045720 13 1 -0.000072033 0.000059671 -0.000079307 14 1 0.000017520 -0.000005514 -0.000018883 15 6 -0.000064228 0.000201721 0.000168761 16 8 -0.000051695 -0.000178657 -0.000028404 17 6 0.000417995 -0.000371351 0.000026823 18 6 -0.000067787 0.000177147 -0.000099219 19 6 0.000015798 0.000189940 -0.000272116 20 1 -0.000005145 -0.000020987 0.000046321 21 1 -0.000037985 -0.000061973 -0.000004021 22 8 -0.000041844 -0.000210629 -0.000064976 23 8 -0.000219669 0.000444376 -0.000053886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444376 RMS 0.000140880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000496991 RMS 0.000067191 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 14 16 17 22 23 26 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02455 0.00144 0.00205 0.00513 0.00906 Eigenvalues --- 0.01287 0.01335 0.01490 0.01876 0.02234 Eigenvalues --- 0.02323 0.02568 0.02975 0.03133 0.03389 Eigenvalues --- 0.03494 0.03610 0.03879 0.03955 0.04110 Eigenvalues --- 0.04146 0.04303 0.04667 0.04803 0.05827 Eigenvalues --- 0.05998 0.06161 0.06567 0.07584 0.08552 Eigenvalues --- 0.08770 0.10434 0.10522 0.10961 0.11037 Eigenvalues --- 0.12332 0.13954 0.16845 0.18051 0.20267 Eigenvalues --- 0.21200 0.21726 0.23202 0.24727 0.25440 Eigenvalues --- 0.27297 0.29495 0.33241 0.35755 0.38373 Eigenvalues --- 0.39030 0.39159 0.39217 0.39295 0.39412 Eigenvalues --- 0.39464 0.39597 0.39741 0.39913 0.51235 Eigenvalues --- 0.53970 0.63013 0.68521 Eigenvectors required to have negative eigenvalues: R6 R10 D85 D5 D2 1 0.57929 0.57452 -0.14849 -0.13622 -0.13102 D32 D37 D31 D83 D11 1 0.12879 -0.12749 0.12546 0.12350 0.11471 RFO step: Lambda0=2.519620373D-06 Lambda=-1.44482290D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01022571 RMS(Int)= 0.00003573 Iteration 2 RMS(Cart)= 0.00004880 RMS(Int)= 0.00001050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62793 0.00023 0.00000 0.00089 0.00089 2.62882 R2 2.65335 -0.00009 0.00000 -0.00126 -0.00125 2.65210 R3 2.05546 0.00000 0.00000 0.00000 0.00000 2.05547 R4 2.05495 0.00001 0.00000 0.00006 0.00006 2.05500 R5 2.86111 0.00018 0.00000 0.00057 0.00057 2.86168 R6 4.33912 0.00010 0.00000 -0.00859 -0.00859 4.33053 R7 2.62909 -0.00006 0.00000 0.00050 0.00051 2.62960 R8 2.05508 -0.00001 0.00000 -0.00009 -0.00009 2.05499 R9 2.86194 -0.00001 0.00000 0.00036 0.00036 2.86230 R10 4.32875 0.00019 0.00000 -0.00314 -0.00314 4.32560 R11 2.05539 0.00001 0.00000 0.00006 0.00006 2.05545 R12 2.06644 0.00002 0.00000 0.00009 0.00009 2.06653 R13 2.07475 0.00001 0.00000 0.00001 0.00001 2.07477 R14 2.94451 0.00010 0.00000 0.00074 0.00074 2.94525 R15 2.06642 0.00004 0.00000 0.00007 0.00007 2.06649 R16 2.07494 -0.00003 0.00000 -0.00012 -0.00012 2.07482 R17 2.64596 -0.00005 0.00000 -0.00035 -0.00034 2.64561 R18 2.79575 0.00003 0.00000 0.00000 0.00000 2.79575 R19 2.27138 0.00022 0.00000 0.00037 0.00037 2.27175 R20 2.64575 0.00016 0.00000 0.00025 0.00026 2.64600 R21 2.79597 -0.00010 0.00000 -0.00100 -0.00100 2.79497 R22 2.27123 0.00050 0.00000 0.00071 0.00071 2.27194 R23 2.64043 0.00002 0.00000 0.00098 0.00097 2.64140 R24 2.04108 -0.00001 0.00000 0.00000 0.00000 2.04108 R25 2.04114 -0.00001 0.00000 0.00003 0.00003 2.04116 A1 2.06930 0.00003 0.00000 0.00003 0.00002 2.06932 A2 2.09758 0.00006 0.00000 0.00010 0.00010 2.09768 A3 2.08870 -0.00009 0.00000 -0.00054 -0.00053 2.08817 A4 2.08883 0.00002 0.00000 -0.00055 -0.00055 2.08829 A5 2.08166 0.00002 0.00000 0.00149 0.00149 2.08314 A6 1.65466 -0.00002 0.00000 -0.00038 -0.00039 1.65426 A7 2.02697 -0.00001 0.00000 -0.00063 -0.00063 2.02634 A8 1.71693 -0.00003 0.00000 -0.00132 -0.00130 1.71563 A9 1.73002 -0.00002 0.00000 0.00101 0.00100 1.73102 A10 2.08800 0.00000 0.00000 0.00007 0.00007 2.08807 A11 2.08396 0.00000 0.00000 -0.00194 -0.00194 2.08202 A12 1.65287 0.00003 0.00000 0.00261 0.00260 1.65546 A13 2.02612 0.00001 0.00000 0.00070 0.00071 2.02683 A14 1.71543 0.00002 0.00000 0.00118 0.00120 1.71663 A15 1.73195 -0.00010 0.00000 -0.00119 -0.00120 1.73074 A16 2.06974 0.00002 0.00000 -0.00016 -0.00017 2.06957 A17 2.08817 0.00000 0.00000 -0.00002 -0.00001 2.08816 A18 2.09724 -0.00002 0.00000 0.00019 0.00020 2.09744 A19 1.93490 -0.00006 0.00000 -0.00064 -0.00063 1.93427 A20 1.85808 -0.00008 0.00000 -0.00054 -0.00054 1.85755 A21 1.96935 0.00014 0.00000 0.00043 0.00040 1.96975 A22 1.83831 0.00007 0.00000 0.00123 0.00122 1.83953 A23 1.95028 -0.00008 0.00000 -0.00139 -0.00139 1.94889 A24 1.90559 0.00000 0.00000 0.00107 0.00109 1.90668 A25 1.97018 -0.00016 0.00000 -0.00112 -0.00114 1.96904 A26 1.93401 0.00005 0.00000 0.00032 0.00032 1.93433 A27 1.85683 0.00005 0.00000 0.00038 0.00039 1.85722 A28 1.94947 0.00008 0.00000 0.00002 0.00002 1.94949 A29 1.90538 0.00003 0.00000 0.00124 0.00125 1.90664 A30 1.84075 -0.00005 0.00000 -0.00077 -0.00077 1.83998 A31 1.88567 0.00000 0.00000 0.00017 0.00016 1.88583 A32 2.12065 -0.00001 0.00000 -0.00006 -0.00005 2.12059 A33 2.27667 0.00000 0.00000 -0.00012 -0.00011 2.27655 A34 1.89932 -0.00003 0.00000 -0.00006 -0.00006 1.89926 A35 1.88576 0.00001 0.00000 0.00018 0.00017 1.88592 A36 2.12024 0.00004 0.00000 -0.00008 -0.00007 2.12017 A37 2.27701 -0.00005 0.00000 -0.00012 -0.00012 2.27689 A38 1.73416 0.00001 0.00000 -0.00311 -0.00310 1.73106 A39 1.86739 -0.00002 0.00000 -0.00140 -0.00144 1.86595 A40 1.58346 0.00003 0.00000 0.00434 0.00436 1.58783 A41 1.87287 0.00000 0.00000 -0.00015 -0.00015 1.87271 A42 2.08196 0.00002 0.00000 0.00087 0.00087 2.08283 A43 2.20689 -0.00002 0.00000 -0.00091 -0.00090 2.20599 A44 1.72966 -0.00002 0.00000 0.00290 0.00292 1.73258 A45 1.86590 0.00002 0.00000 0.00191 0.00187 1.86777 A46 1.59147 -0.00005 0.00000 -0.00277 -0.00276 1.58871 A47 1.87261 0.00002 0.00000 -0.00015 -0.00015 1.87246 A48 2.08199 -0.00001 0.00000 -0.00105 -0.00105 2.08094 A49 2.20554 0.00001 0.00000 0.00034 0.00034 2.20588 D1 -2.96949 0.00001 0.00000 0.00107 0.00107 -2.96842 D2 0.62150 -0.00005 0.00000 0.00046 0.00046 0.62195 D3 -1.18087 -0.00003 0.00000 -0.00082 -0.00080 -1.18167 D4 -0.07890 0.00000 0.00000 -0.00084 -0.00084 -0.07974 D5 -2.77110 -0.00006 0.00000 -0.00145 -0.00146 -2.77256 D6 1.70972 -0.00004 0.00000 -0.00273 -0.00272 1.70700 D7 0.00276 0.00003 0.00000 -0.00279 -0.00280 -0.00004 D8 2.89270 0.00000 0.00000 -0.00269 -0.00270 2.89000 D9 -2.88914 0.00002 0.00000 -0.00098 -0.00098 -2.89012 D10 0.00080 -0.00001 0.00000 -0.00088 -0.00088 -0.00008 D11 -0.59614 0.00010 0.00000 0.00814 0.00814 -0.58800 D12 -2.79761 0.00008 0.00000 0.00873 0.00874 -2.78887 D13 1.49324 0.00008 0.00000 0.00927 0.00927 1.50251 D14 2.97935 0.00003 0.00000 0.00755 0.00754 2.98689 D15 0.77788 0.00001 0.00000 0.00814 0.00814 0.78603 D16 -1.21445 0.00001 0.00000 0.00868 0.00868 -1.20577 D17 1.16302 0.00007 0.00000 0.00870 0.00868 1.17170 D18 -1.03844 0.00005 0.00000 0.00929 0.00928 -1.02917 D19 -3.03078 0.00006 0.00000 0.00982 0.00981 -3.02097 D20 2.94967 -0.00003 0.00000 0.01098 0.01098 2.96064 D21 1.00454 -0.00002 0.00000 0.01278 0.01278 1.01732 D22 -1.24152 -0.00001 0.00000 0.01238 0.01238 -1.22914 D23 -1.22213 -0.00002 0.00000 0.01009 0.01009 -1.21204 D24 3.11593 -0.00001 0.00000 0.01189 0.01189 3.12782 D25 0.86987 0.00000 0.00000 0.01149 0.01149 0.88136 D26 0.84318 -0.00005 0.00000 0.00934 0.00934 0.85252 D27 -1.10195 -0.00004 0.00000 0.01115 0.01115 -1.09080 D28 2.93518 -0.00002 0.00000 0.01074 0.01074 2.94592 D29 2.97003 -0.00002 0.00000 0.00045 0.00045 2.97049 D30 0.08144 0.00000 0.00000 0.00038 0.00038 0.08182 D31 -0.61963 0.00003 0.00000 -0.00225 -0.00225 -0.62188 D32 2.77495 0.00006 0.00000 -0.00232 -0.00231 2.77264 D33 1.18442 -0.00006 0.00000 -0.00251 -0.00252 1.18190 D34 -1.70418 -0.00004 0.00000 -0.00258 -0.00259 -1.70677 D35 2.78128 -0.00005 0.00000 0.00844 0.00843 2.78971 D36 -1.51132 -0.00004 0.00000 0.00927 0.00926 -1.50206 D37 0.57866 -0.00001 0.00000 0.01048 0.01048 0.58914 D38 -0.79297 0.00000 0.00000 0.00570 0.00570 -0.78727 D39 1.19762 0.00001 0.00000 0.00653 0.00653 1.20415 D40 -2.99559 0.00004 0.00000 0.00774 0.00775 -2.98784 D41 1.02244 -0.00003 0.00000 0.00661 0.00662 1.02906 D42 3.01303 -0.00002 0.00000 0.00744 0.00745 3.02048 D43 -1.18018 0.00001 0.00000 0.00865 0.00867 -1.17151 D44 -2.96931 0.00002 0.00000 0.01208 0.01209 -2.95722 D45 -1.02665 0.00004 0.00000 0.01361 0.01361 -1.01304 D46 1.22078 0.00004 0.00000 0.01336 0.01337 1.23415 D47 1.20401 0.00000 0.00000 0.01122 0.01122 1.21523 D48 -3.13652 0.00003 0.00000 0.01275 0.01274 -3.12377 D49 -0.88909 0.00002 0.00000 0.01250 0.01250 -0.87659 D50 -0.86050 0.00001 0.00000 0.01048 0.01047 -0.85003 D51 1.08215 0.00003 0.00000 0.01200 0.01200 1.09415 D52 -2.95360 0.00003 0.00000 0.01176 0.01175 -2.94185 D53 0.01161 -0.00002 0.00000 -0.01264 -0.01264 -0.00102 D54 2.20477 -0.00002 0.00000 -0.01308 -0.01309 2.19169 D55 -2.04957 -0.00001 0.00000 -0.01324 -0.01325 -2.06281 D56 -2.18275 0.00000 0.00000 -0.01099 -0.01098 -2.19373 D57 0.01041 0.00001 0.00000 -0.01143 -0.01143 -0.00102 D58 2.03926 0.00001 0.00000 -0.01160 -0.01159 2.02767 D59 2.07399 -0.00004 0.00000 -0.01234 -0.01234 2.06165 D60 -2.01604 -0.00003 0.00000 -0.01278 -0.01279 -2.02883 D61 0.01280 -0.00003 0.00000 -0.01295 -0.01295 -0.00014 D62 0.12342 -0.00002 0.00000 -0.00154 -0.00155 0.12186 D63 -3.03770 0.00001 0.00000 -0.00186 -0.00187 -3.03957 D64 1.85793 0.00006 0.00000 0.00827 0.00824 1.86617 D65 -0.07939 0.00004 0.00000 0.00509 0.00509 -0.07429 D66 -2.74034 0.00000 0.00000 0.00648 0.00648 -2.73387 D67 -1.26179 0.00004 0.00000 0.00862 0.00859 -1.25320 D68 3.08408 0.00001 0.00000 0.00543 0.00545 3.08953 D69 0.42313 -0.00003 0.00000 0.00683 0.00683 0.42995 D70 -0.11935 -0.00002 0.00000 -0.00242 -0.00241 -0.12176 D71 3.04053 0.00002 0.00000 -0.00134 -0.00132 3.03920 D72 -1.87244 0.00007 0.00000 0.00842 0.00845 -1.86399 D73 0.06836 0.00005 0.00000 0.00562 0.00561 0.07397 D74 2.73257 0.00003 0.00000 0.00496 0.00496 2.73753 D75 1.24866 0.00002 0.00000 0.00721 0.00724 1.25590 D76 -3.09373 0.00001 0.00000 0.00440 0.00439 -3.08933 D77 -0.42952 -0.00002 0.00000 0.00375 0.00375 -0.42577 D78 0.01236 -0.00006 0.00000 -0.01451 -0.01452 -0.00216 D79 1.85427 -0.00006 0.00000 -0.01054 -0.01053 1.84374 D80 -1.81182 -0.00001 0.00000 -0.01256 -0.01256 -1.82437 D81 -1.83532 -0.00006 0.00000 -0.01038 -0.01039 -1.84571 D82 0.00659 -0.00006 0.00000 -0.00641 -0.00641 0.00019 D83 2.62369 -0.00001 0.00000 -0.00843 -0.00843 2.61526 D84 1.82774 -0.00005 0.00000 -0.01031 -0.01033 1.81741 D85 -2.61353 -0.00005 0.00000 -0.00634 -0.00635 -2.61988 D86 0.00357 0.00000 0.00000 -0.00837 -0.00837 -0.00481 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.046524 0.001800 NO RMS Displacement 0.010226 0.001200 NO Predicted change in Energy=-6.019834D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421769 0.316325 2.645066 2 6 0 0.247471 0.818178 2.093373 3 6 0 0.765687 -1.855760 1.853921 4 6 0 1.687859 -1.056161 2.522186 5 1 0 2.217622 0.993746 2.946434 6 1 0 1.023461 -2.883129 1.607706 7 1 0 0.097952 1.893642 2.033429 8 6 0 -0.712289 -1.552595 1.987653 9 1 0 -1.277196 -2.001753 1.166062 10 1 0 -1.054605 -2.069636 2.893696 11 6 0 -1.007812 -0.028336 2.123341 12 1 0 -1.724976 0.312920 1.371645 13 1 0 -1.487504 0.162387 3.092368 14 1 0 2.687727 -1.430942 2.729275 15 6 0 0.019646 -1.515205 -0.947286 16 8 0 -0.933613 -0.514456 -1.170433 17 6 0 -0.407163 0.712788 -0.749366 18 6 0 0.884118 0.451277 -0.077242 19 6 0 1.146294 -0.916327 -0.198437 20 1 0 1.617881 1.241416 -0.015004 21 1 0 2.120506 -1.379786 -0.251485 22 8 0 -0.155182 -2.644028 -1.321963 23 8 0 -0.996292 1.744649 -0.932711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391114 0.000000 3 C 2.402979 2.734197 0.000000 4 C 1.403432 2.402446 1.391524 0.000000 5 H 1.087706 2.154073 3.379554 2.159341 0.000000 6 H 3.386927 3.812835 1.087454 2.148375 4.271812 7 H 2.148144 1.087461 3.812626 3.386448 2.477174 8 C 2.911916 2.559860 1.514664 2.508561 3.998436 9 H 3.852966 3.337143 2.160518 3.394815 4.935229 10 H 3.447761 3.267322 2.107211 2.947246 4.482696 11 C 2.508754 1.514337 2.560735 2.912411 3.482176 12 H 3.394645 2.160260 3.337539 3.852995 4.299716 13 H 2.947481 2.106701 3.268568 3.448607 3.800054 14 H 2.159325 3.379018 2.154287 1.087696 2.479369 15 C 4.269127 3.839556 2.918787 3.876970 5.127084 16 O 4.560269 3.717970 3.719333 4.560811 5.399402 17 C 3.876124 2.919044 3.840589 4.268647 4.541736 18 C 2.778173 2.291616 3.010953 3.110530 3.348899 19 C 3.111402 3.011442 2.289011 2.777523 3.832275 20 H 2.823159 2.549982 3.716398 3.423608 3.031690 21 H 3.428562 3.719902 2.548494 2.825805 3.983689 22 O 5.194977 4.879910 3.399354 4.549243 6.089566 23 O 4.548364 3.400364 4.881889 5.194759 5.093217 6 7 8 9 10 6 H 0.000000 7 H 4.884194 0.000000 8 C 2.219799 3.540500 0.000000 9 H 2.502977 4.221073 1.093561 0.000000 10 H 2.575636 4.216162 1.097919 1.743237 0.000000 11 C 3.541439 2.219188 1.558561 2.209825 2.182325 12 H 4.221890 2.501941 2.210237 2.366533 2.905617 13 H 4.217147 2.575319 2.182319 2.904889 2.282279 14 H 2.477206 4.271299 3.482084 4.300009 3.800002 15 C 3.067057 4.528911 3.025061 2.526810 4.026730 16 O 4.142319 4.138573 3.331700 2.790933 4.353202 17 C 4.531345 3.064882 3.565997 3.434320 4.629575 18 C 3.738546 2.674585 3.290563 3.497776 4.352025 19 C 2.673116 3.738472 2.939074 2.985517 3.966783 20 H 4.471957 2.632804 4.152929 4.504945 5.154201 21 H 2.630616 4.475141 3.615014 3.733720 4.522100 22 O 3.166911 5.649175 3.529186 2.803873 4.348640 23 O 5.652384 3.165052 4.413729 4.303403 5.403107 11 12 13 14 15 11 C 0.000000 12 H 1.093539 0.000000 13 H 1.097949 1.743543 0.000000 14 H 3.998933 4.935196 4.483647 0.000000 15 C 3.563032 3.429750 4.626512 4.543441 0.000000 16 O 3.330279 2.788003 4.351595 5.400164 1.399999 17 C 3.026960 2.528876 4.028523 5.125901 2.277123 18 C 2.941427 2.987605 3.969191 3.830443 2.317615 19 C 3.289278 3.495768 4.350851 3.348483 1.479448 20 H 3.616497 3.736253 4.523657 3.977077 3.320010 21 H 4.153623 4.504169 5.155326 3.034681 2.217225 22 O 4.408961 4.296896 5.397903 5.095708 1.202160 23 O 3.533137 2.809072 4.352712 6.088228 3.414526 16 17 18 19 20 16 O 0.000000 17 C 1.400205 0.000000 18 C 2.330633 1.479035 0.000000 19 C 2.330728 2.317492 1.397771 0.000000 20 H 3.305786 2.218003 1.080094 2.216280 0.000000 21 H 3.304679 3.319015 2.216260 1.080137 2.679414 22 O 2.272442 3.414612 3.494336 2.437438 4.466383 23 O 2.272442 1.202259 2.437330 3.494371 2.815906 21 22 23 21 H 0.000000 22 O 2.814780 0.000000 23 O 4.465489 4.485473 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 2.332454 0.704910 -0.698532 2 6 0 1.408551 1.367541 0.103042 3 6 0 1.410478 -1.366649 0.097025 4 6 0 2.333501 -0.698518 -0.701703 5 1 0 2.869984 1.245043 -1.474690 6 1 0 1.285692 -2.441651 -0.009535 7 1 0 1.280412 2.442530 0.000328 8 6 0 1.034042 -0.781555 1.442449 9 1 0 0.079603 -1.187136 1.789474 10 1 0 1.782651 -1.144024 2.159127 11 6 0 1.032141 0.777001 1.445725 12 1 0 0.076609 1.179393 1.793384 13 1 0 1.779797 1.138248 2.164059 14 1 0 2.871771 -1.234318 -1.480335 15 6 0 -1.484799 -1.138920 -0.194232 16 8 0 -2.035040 -0.000804 0.407370 17 6 0 -1.486235 1.138203 -0.194336 18 6 0 -0.414437 0.699357 -1.114231 19 6 0 -0.413214 -0.698413 -1.114246 20 1 0 -0.125201 1.340472 -1.933936 21 1 0 -0.126765 -1.338940 -1.935446 22 8 0 -1.873804 -2.243418 0.077701 23 8 0 -1.877337 2.242053 0.077655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958841 0.8583110 0.6610177 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2901345534 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.004495 0.000431 -0.005041 Ang= -0.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679309724 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0092 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 0.000178319 -0.000108792 0.000012162 2 6 -0.000152509 0.000286521 -0.000059576 3 6 -0.000031103 0.000121488 0.000076339 4 6 0.000022852 -0.000077120 -0.000036007 5 1 -0.000006703 0.000006000 -0.000009660 6 1 -0.000032070 -0.000001736 -0.000006405 7 1 0.000003552 0.000014057 0.000042411 8 6 -0.000106493 -0.000058139 -0.000021317 9 1 0.000040398 -0.000004073 0.000022579 10 1 -0.000009872 0.000057379 0.000037959 11 6 0.000091520 -0.000132892 0.000034044 12 1 0.000015914 -0.000021872 0.000013046 13 1 -0.000027589 -0.000059920 -0.000010950 14 1 0.000003742 -0.000006167 0.000015832 15 6 -0.000001756 -0.000026317 -0.000024224 16 8 -0.000050187 -0.000022281 -0.000035754 17 6 -0.000135829 0.000240160 -0.000128956 18 6 0.000032210 -0.000030055 0.000184180 19 6 0.000109654 -0.000129724 -0.000024295 20 1 -0.000040493 0.000027542 -0.000099056 21 1 0.000011588 0.000021107 0.000015796 22 8 0.000005845 0.000027715 -0.000026774 23 8 0.000079008 -0.000122879 0.000028627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286521 RMS 0.000079914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169351 RMS 0.000035973 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 16 17 22 23 26 28 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02484 0.00130 0.00220 0.00470 0.00898 Eigenvalues --- 0.01285 0.01352 0.01506 0.01895 0.02233 Eigenvalues --- 0.02319 0.02567 0.02982 0.03082 0.03341 Eigenvalues --- 0.03485 0.03635 0.03901 0.03975 0.04084 Eigenvalues --- 0.04143 0.04302 0.04666 0.04799 0.05821 Eigenvalues --- 0.06016 0.06161 0.06554 0.07584 0.08558 Eigenvalues --- 0.08776 0.10453 0.10532 0.10954 0.11057 Eigenvalues --- 0.12366 0.13989 0.16846 0.18043 0.20259 Eigenvalues --- 0.21208 0.21772 0.23241 0.24741 0.25451 Eigenvalues --- 0.27355 0.29511 0.33233 0.35729 0.38373 Eigenvalues --- 0.39030 0.39159 0.39217 0.39295 0.39412 Eigenvalues --- 0.39465 0.39599 0.39742 0.39912 0.51208 Eigenvalues --- 0.53962 0.63038 0.68750 Eigenvectors required to have negative eigenvalues: R6 R10 D85 D32 D83 1 0.57859 0.57145 -0.15619 0.12917 0.12898 D31 D5 D37 D2 D11 1 0.12793 -0.12721 -0.12617 -0.12169 0.11005 RFO step: Lambda0=1.552258547D-10 Lambda=-2.36408135D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143547 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62882 0.00017 0.00000 0.00070 0.00070 2.62952 R2 2.65210 0.00001 0.00000 0.00018 0.00018 2.65228 R3 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 R4 2.05500 0.00001 0.00000 -0.00001 -0.00001 2.05499 R5 2.86168 0.00008 0.00000 0.00006 0.00007 2.86175 R6 4.33053 0.00005 0.00000 0.00211 0.00211 4.33264 R7 2.62960 -0.00002 0.00000 -0.00006 -0.00006 2.62954 R8 2.05499 0.00000 0.00000 0.00002 0.00002 2.05501 R9 2.86230 0.00000 0.00000 -0.00003 -0.00003 2.86227 R10 4.32560 0.00007 0.00000 0.00022 0.00022 4.32582 R11 2.05545 0.00001 0.00000 0.00002 0.00002 2.05547 R12 2.06653 -0.00003 0.00000 -0.00005 -0.00005 2.06648 R13 2.07477 0.00001 0.00000 0.00001 0.00001 2.07478 R14 2.94525 -0.00007 0.00000 -0.00034 -0.00034 2.94492 R15 2.06649 -0.00002 0.00000 -0.00004 -0.00004 2.06645 R16 2.07482 -0.00001 0.00000 0.00000 0.00000 2.07482 R17 2.64561 0.00005 0.00000 -0.00001 -0.00001 2.64560 R18 2.79575 0.00006 0.00000 0.00040 0.00040 2.79615 R19 2.27175 -0.00002 0.00000 -0.00003 -0.00003 2.27172 R20 2.64600 0.00004 0.00000 0.00046 0.00046 2.64647 R21 2.79497 0.00011 0.00000 0.00049 0.00049 2.79546 R22 2.27194 -0.00015 0.00000 -0.00033 -0.00033 2.27161 R23 2.64140 0.00012 0.00000 -0.00001 -0.00001 2.64139 R24 2.04108 -0.00001 0.00000 0.00003 0.00003 2.04111 R25 2.04116 0.00000 0.00000 -0.00001 -0.00001 2.04116 A1 2.06932 -0.00002 0.00000 0.00024 0.00024 2.06955 A2 2.09768 -0.00001 0.00000 -0.00024 -0.00024 2.09745 A3 2.08817 0.00003 0.00000 0.00002 0.00002 2.08819 A4 2.08829 0.00002 0.00000 -0.00011 -0.00011 2.08817 A5 2.08314 -0.00007 0.00000 -0.00057 -0.00057 2.08257 A6 1.65426 -0.00003 0.00000 -0.00013 -0.00013 1.65413 A7 2.02634 0.00005 0.00000 0.00053 0.00053 2.02687 A8 1.71563 0.00001 0.00000 0.00129 0.00129 1.71691 A9 1.73102 0.00001 0.00000 -0.00080 -0.00080 1.73021 A10 2.08807 -0.00002 0.00000 0.00017 0.00017 2.08825 A11 2.08202 0.00005 0.00000 0.00010 0.00010 2.08211 A12 1.65546 -0.00002 0.00000 -0.00017 -0.00017 1.65530 A13 2.02683 -0.00003 0.00000 -0.00040 -0.00040 2.02642 A14 1.71663 0.00000 0.00000 -0.00061 -0.00061 1.71601 A15 1.73074 0.00004 0.00000 0.00110 0.00110 1.73184 A16 2.06957 0.00001 0.00000 -0.00015 -0.00015 2.06942 A17 2.08816 0.00000 0.00000 0.00005 0.00005 2.08820 A18 2.09744 0.00000 0.00000 0.00016 0.00016 2.09760 A19 1.93427 -0.00001 0.00000 -0.00005 -0.00005 1.93422 A20 1.85755 0.00003 0.00000 -0.00002 -0.00002 1.85753 A21 1.96975 -0.00002 0.00000 -0.00036 -0.00036 1.96939 A22 1.83953 0.00001 0.00000 0.00051 0.00051 1.84005 A23 1.94889 0.00003 0.00000 0.00072 0.00072 1.94961 A24 1.90668 -0.00003 0.00000 -0.00080 -0.00080 1.90588 A25 1.96904 0.00006 0.00000 0.00074 0.00074 1.96978 A26 1.93433 -0.00003 0.00000 -0.00039 -0.00039 1.93395 A27 1.85722 0.00004 0.00000 0.00068 0.00068 1.85790 A28 1.94949 -0.00002 0.00000 -0.00029 -0.00029 1.94920 A29 1.90664 -0.00006 0.00000 -0.00061 -0.00061 1.90603 A30 1.83998 0.00001 0.00000 -0.00016 -0.00016 1.83983 A31 1.88583 0.00004 0.00000 0.00022 0.00022 1.88605 A32 2.12059 -0.00003 0.00000 -0.00006 -0.00006 2.12054 A33 2.27655 -0.00001 0.00000 -0.00014 -0.00014 2.27641 A34 1.89926 0.00000 0.00000 -0.00001 -0.00001 1.89924 A35 1.88592 -0.00001 0.00000 -0.00023 -0.00023 1.88570 A36 2.12017 0.00002 0.00000 0.00014 0.00014 2.12031 A37 2.27689 -0.00001 0.00000 0.00009 0.00009 2.27698 A38 1.73106 0.00006 0.00000 0.00156 0.00156 1.73262 A39 1.86595 -0.00001 0.00000 0.00029 0.00029 1.86624 A40 1.58783 0.00000 0.00000 -0.00029 -0.00029 1.58753 A41 1.87271 0.00001 0.00000 0.00026 0.00026 1.87297 A42 2.08283 -0.00005 0.00000 -0.00122 -0.00122 2.08161 A43 2.20599 0.00003 0.00000 0.00018 0.00018 2.20617 A44 1.73258 0.00006 0.00000 0.00087 0.00087 1.73345 A45 1.86777 -0.00001 0.00000 -0.00029 -0.00029 1.86748 A46 1.58871 -0.00001 0.00000 0.00011 0.00011 1.58881 A47 1.87246 -0.00004 0.00000 -0.00022 -0.00022 1.87224 A48 2.08094 0.00001 0.00000 0.00023 0.00023 2.08117 A49 2.20588 0.00002 0.00000 -0.00032 -0.00032 2.20557 D1 -2.96842 -0.00003 0.00000 -0.00075 -0.00075 -2.96916 D2 0.62195 -0.00004 0.00000 -0.00049 -0.00049 0.62146 D3 -1.18167 -0.00003 0.00000 0.00065 0.00065 -1.18102 D4 -0.07974 -0.00001 0.00000 -0.00066 -0.00066 -0.08040 D5 -2.77256 -0.00002 0.00000 -0.00040 -0.00040 -2.77296 D6 1.70700 -0.00001 0.00000 0.00074 0.00074 1.70774 D7 -0.00004 -0.00001 0.00000 -0.00013 -0.00013 -0.00017 D8 2.89000 0.00001 0.00000 0.00015 0.00015 2.89015 D9 -2.89012 -0.00002 0.00000 -0.00018 -0.00018 -2.89030 D10 -0.00008 0.00000 0.00000 0.00010 0.00010 0.00002 D11 -0.58800 0.00003 0.00000 0.00102 0.00102 -0.58699 D12 -2.78887 0.00003 0.00000 0.00113 0.00113 -2.78774 D13 1.50251 0.00001 0.00000 0.00114 0.00114 1.50365 D14 2.98689 0.00002 0.00000 0.00141 0.00141 2.98831 D15 0.78603 0.00002 0.00000 0.00153 0.00153 0.78756 D16 -1.20577 0.00000 0.00000 0.00153 0.00153 -1.20424 D17 1.17170 -0.00002 0.00000 0.00022 0.00022 1.17192 D18 -1.02917 -0.00002 0.00000 0.00034 0.00034 -1.02883 D19 -3.02097 -0.00004 0.00000 0.00034 0.00034 -3.02063 D20 2.96064 0.00001 0.00000 -0.00078 -0.00078 2.95986 D21 1.01732 -0.00002 0.00000 -0.00175 -0.00175 1.01557 D22 -1.22914 -0.00004 0.00000 -0.00190 -0.00190 -1.23105 D23 -1.21204 0.00002 0.00000 -0.00069 -0.00069 -1.21273 D24 3.12782 0.00000 0.00000 -0.00166 -0.00166 3.12616 D25 0.88136 -0.00003 0.00000 -0.00181 -0.00181 0.87955 D26 0.85252 0.00008 0.00000 0.00000 0.00000 0.85252 D27 -1.09080 0.00005 0.00000 -0.00097 -0.00097 -1.09178 D28 2.94592 0.00003 0.00000 -0.00112 -0.00112 2.94480 D29 2.97049 0.00001 0.00000 0.00004 0.00004 2.97052 D30 0.08182 -0.00001 0.00000 -0.00022 -0.00022 0.08160 D31 -0.62188 -0.00001 0.00000 -0.00039 -0.00039 -0.62227 D32 2.77264 -0.00003 0.00000 -0.00065 -0.00065 2.77199 D33 1.18190 0.00003 0.00000 0.00082 0.00082 1.18271 D34 -1.70677 0.00001 0.00000 0.00056 0.00056 -1.70621 D35 2.78971 0.00002 0.00000 0.00164 0.00164 2.79135 D36 -1.50206 0.00004 0.00000 0.00221 0.00221 -1.49985 D37 0.58914 0.00001 0.00000 0.00100 0.00100 0.59014 D38 -0.78727 0.00000 0.00000 0.00136 0.00136 -0.78591 D39 1.20415 0.00002 0.00000 0.00193 0.00193 1.20608 D40 -2.98784 -0.00001 0.00000 0.00073 0.00073 -2.98712 D41 1.02906 0.00001 0.00000 0.00114 0.00114 1.03020 D42 3.02048 0.00003 0.00000 0.00171 0.00171 3.02219 D43 -1.17151 0.00000 0.00000 0.00051 0.00051 -1.17100 D44 -2.95722 -0.00003 0.00000 -0.00180 -0.00180 -2.95902 D45 -1.01304 -0.00006 0.00000 -0.00179 -0.00179 -1.01483 D46 1.23415 -0.00004 0.00000 -0.00216 -0.00216 1.23199 D47 1.21523 0.00000 0.00000 -0.00183 -0.00183 1.21340 D48 -3.12377 -0.00003 0.00000 -0.00181 -0.00181 -3.12559 D49 -0.87659 -0.00002 0.00000 -0.00219 -0.00219 -0.87878 D50 -0.85003 0.00002 0.00000 -0.00153 -0.00153 -0.85156 D51 1.09415 -0.00001 0.00000 -0.00151 -0.00151 1.09264 D52 -2.94185 0.00001 0.00000 -0.00189 -0.00189 -2.94374 D53 -0.00102 0.00001 0.00000 -0.00099 -0.00099 -0.00201 D54 2.19169 0.00001 0.00000 -0.00115 -0.00115 2.19053 D55 -2.06281 -0.00003 0.00000 -0.00189 -0.00189 -2.06470 D56 -2.19373 0.00003 0.00000 -0.00121 -0.00121 -2.19494 D57 -0.00102 0.00002 0.00000 -0.00137 -0.00137 -0.00239 D58 2.02767 -0.00002 0.00000 -0.00211 -0.00211 2.02556 D59 2.06165 0.00002 0.00000 -0.00177 -0.00177 2.05988 D60 -2.02883 0.00001 0.00000 -0.00193 -0.00193 -2.03076 D61 -0.00014 -0.00002 0.00000 -0.00267 -0.00267 -0.00281 D62 0.12186 0.00000 0.00000 0.00006 0.00006 0.12192 D63 -3.03957 0.00002 0.00000 0.00075 0.00075 -3.03882 D64 1.86617 0.00000 0.00000 -0.00036 -0.00036 1.86581 D65 -0.07429 0.00000 0.00000 -0.00032 -0.00032 -0.07462 D66 -2.73387 0.00002 0.00000 0.00033 0.00033 -2.73354 D67 -1.25320 -0.00002 0.00000 -0.00113 -0.00113 -1.25433 D68 3.08953 -0.00002 0.00000 -0.00110 -0.00110 3.08843 D69 0.42995 0.00000 0.00000 -0.00045 -0.00045 0.42950 D70 -0.12176 0.00000 0.00000 0.00024 0.00024 -0.12152 D71 3.03920 -0.00001 0.00000 0.00028 0.00028 3.03948 D72 -1.86399 -0.00001 0.00000 -0.00143 -0.00144 -1.86542 D73 0.07397 0.00000 0.00000 -0.00043 -0.00043 0.07354 D74 2.73753 -0.00003 0.00000 -0.00172 -0.00172 2.73581 D75 1.25590 0.00000 0.00000 -0.00148 -0.00148 1.25442 D76 -3.08933 0.00001 0.00000 -0.00047 -0.00047 -3.08980 D77 -0.42577 -0.00002 0.00000 -0.00177 -0.00177 -0.42754 D78 -0.00216 0.00001 0.00000 0.00163 0.00163 -0.00052 D79 1.84374 0.00006 0.00000 0.00240 0.00240 1.84614 D80 -1.82437 0.00003 0.00000 0.00189 0.00189 -1.82248 D81 -1.84571 -0.00005 0.00000 -0.00033 -0.00033 -1.84604 D82 0.00019 0.00000 0.00000 0.00043 0.00043 0.00062 D83 2.61526 -0.00003 0.00000 -0.00008 -0.00008 2.61519 D84 1.81741 0.00001 0.00000 0.00157 0.00157 1.81898 D85 -2.61988 0.00006 0.00000 0.00234 0.00234 -2.61754 D86 -0.00481 0.00003 0.00000 0.00183 0.00183 -0.00298 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.006328 0.001800 NO RMS Displacement 0.001435 0.001200 NO Predicted change in Energy=-1.181957D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422275 0.315854 2.645593 2 6 0 0.247719 0.818841 2.094548 3 6 0 0.764870 -1.855556 1.853869 4 6 0 1.687799 -1.056772 2.521999 5 1 0 2.218490 0.992844 2.946983 6 1 0 1.021801 -2.882979 1.606961 7 1 0 0.098620 1.894432 2.035951 8 6 0 -0.712917 -1.552127 1.988887 9 1 0 -1.278668 -2.001941 1.168270 10 1 0 -1.054193 -2.067878 2.896065 11 6 0 -1.007485 -0.027853 2.124438 12 1 0 -1.724306 0.313516 1.372494 13 1 0 -1.487888 0.162452 3.093194 14 1 0 2.687562 -1.432102 2.728647 15 6 0 0.020988 -1.515587 -0.949263 16 8 0 -0.932800 -0.515542 -1.173255 17 6 0 -0.407809 0.712174 -0.750932 18 6 0 0.883156 0.451100 -0.077458 19 6 0 1.146432 -0.916297 -0.198521 20 1 0 1.616143 1.242043 -0.016011 21 1 0 2.121171 -1.378743 -0.250644 22 8 0 -0.152140 -2.644200 -1.325312 23 8 0 -0.997461 1.743536 -0.934277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391484 0.000000 3 C 2.402921 2.734551 0.000000 4 C 1.403524 2.403012 1.391492 0.000000 5 H 1.087708 2.154265 3.379540 2.159437 0.000000 6 H 3.386986 3.813190 1.087463 2.148460 4.271970 7 H 2.148403 1.087456 3.813063 3.386936 2.477234 8 C 2.911986 2.560366 1.514646 2.508589 3.998495 9 H 3.853537 3.338362 2.160444 3.394974 4.935855 10 H 3.446420 3.266581 2.107188 2.946316 4.481190 11 C 2.508679 1.514372 2.560263 2.912264 3.482142 12 H 3.394371 2.160000 3.336553 3.852467 4.299551 13 H 2.948377 2.107243 3.268516 3.449312 3.801074 14 H 2.159445 3.379595 2.154366 1.087706 2.479529 15 C 4.270922 3.842622 2.920015 3.877941 5.128544 16 O 4.563026 3.721927 3.720376 4.562386 5.402057 17 C 3.878487 2.921960 3.841015 4.269990 4.544314 18 C 2.779200 2.292733 3.010761 3.110997 3.350201 19 C 3.111796 3.012732 2.289127 2.777416 3.832535 20 H 2.824810 2.550715 3.717020 3.425081 3.033852 21 H 3.427580 3.720097 2.548702 2.824717 3.982300 22 O 5.196998 4.883439 3.401479 4.550505 6.091015 23 O 4.550700 3.402839 4.881908 5.195977 5.096082 6 7 8 9 10 6 H 0.000000 7 H 4.884665 0.000000 8 C 2.219522 3.541126 0.000000 9 H 2.502166 4.222738 1.093535 0.000000 10 H 2.576029 4.215291 1.097926 1.743563 0.000000 11 C 3.540837 2.219567 1.558382 2.210163 2.181580 12 H 4.220623 2.502505 2.209857 2.366778 2.905401 13 H 4.216880 2.575757 2.181709 2.904084 2.280641 14 H 2.477495 4.271800 3.482084 4.300055 3.799075 15 C 3.066866 4.532743 3.028642 2.531717 4.030829 16 O 4.141838 4.143767 3.334966 2.794950 4.357046 17 C 4.530846 3.069352 3.567458 3.436299 4.631100 18 C 3.737991 2.676790 3.290919 3.498962 4.352059 19 C 2.672665 3.740451 2.940444 2.987950 3.968041 20 H 4.472481 2.634205 4.153495 4.506205 5.154266 21 H 2.630977 4.475813 3.616298 3.736388 4.523231 22 O 3.167550 5.653331 3.534262 2.810607 4.354982 23 O 5.651544 3.169609 4.414436 4.304460 5.403852 11 12 13 14 15 11 C 0.000000 12 H 1.093519 0.000000 13 H 1.097949 1.743422 0.000000 14 H 3.998794 4.934664 4.484404 0.000000 15 C 3.566335 3.432525 4.629685 4.543633 0.000000 16 O 3.334396 2.791891 4.355501 5.401106 1.399991 17 C 3.029027 2.530026 4.030642 5.127056 2.277306 18 C 2.941474 2.986662 3.969661 3.831000 2.317593 19 C 3.290111 3.495950 4.351865 3.348051 1.479657 20 H 3.616295 3.734798 4.524123 3.978962 3.319639 21 H 4.153842 4.503999 5.155758 3.033120 2.217558 22 O 4.413350 4.300924 5.402288 5.095848 1.202145 23 O 3.534637 2.809708 4.354408 6.089423 3.414578 16 17 18 19 20 16 O 0.000000 17 C 1.400450 0.000000 18 C 2.330851 1.479296 0.000000 19 C 2.331077 2.317917 1.397765 0.000000 20 H 3.305364 2.217487 1.080109 2.216387 0.000000 21 H 3.305006 3.319331 2.216077 1.080134 2.679295 22 O 2.272386 3.414751 3.494261 2.437538 4.465868 23 O 2.272603 1.202086 2.437467 3.494613 2.815250 21 22 23 21 H 0.000000 22 O 2.815001 0.000000 23 O 4.465629 4.485499 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 2.333870 0.701360 -0.700904 2 6 0 1.411734 1.367147 0.100733 3 6 0 1.409253 -1.367402 0.098680 4 6 0 2.332566 -0.702163 -0.702070 5 1 0 2.871579 1.239502 -1.478324 6 1 0 1.282319 -2.442353 -0.005937 7 1 0 1.286072 2.442310 -0.003160 8 6 0 1.035650 -0.779960 1.443851 9 1 0 0.081673 -1.184508 1.793260 10 1 0 1.785769 -1.141199 2.159580 11 6 0 1.035596 0.778422 1.444327 12 1 0 0.080615 1.182269 1.791750 13 1 0 1.783652 1.139440 2.162358 14 1 0 2.869281 -1.240025 -1.480366 15 6 0 -1.487063 -1.138098 -0.193321 16 8 0 -2.036635 0.000660 0.407658 17 6 0 -1.486358 1.139208 -0.194144 18 6 0 -0.414513 0.698725 -1.113622 19 6 0 -0.414285 -0.699039 -1.112974 20 1 0 -0.126192 1.339411 -1.934005 21 1 0 -0.128062 -1.339883 -1.934000 22 8 0 -1.877776 -2.242090 0.078152 23 8 0 -1.876264 2.243409 0.077379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958368 0.8574084 0.6604694 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1132378530 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000454 -0.000243 0.000477 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679310580 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0092 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 -0.000043394 0.000028233 -0.000125124 2 6 0.000150471 -0.000075919 0.000133001 3 6 -0.000020348 -0.000042356 0.000065766 4 6 -0.000026133 0.000025844 -0.000042067 5 1 0.000000029 -0.000003001 -0.000001283 6 1 0.000009309 0.000000638 0.000014301 7 1 -0.000013644 -0.000004211 -0.000011420 8 6 0.000087690 0.000001358 0.000012912 9 1 0.000003763 0.000038029 -0.000014193 10 1 0.000001549 -0.000022693 -0.000018268 11 6 -0.000104407 0.000011142 -0.000073085 12 1 -0.000017768 0.000005842 -0.000000963 13 1 0.000007634 0.000011148 -0.000010194 14 1 -0.000002162 0.000000362 -0.000003529 15 6 0.000021150 -0.000007640 0.000010282 16 8 -0.000001473 0.000054699 0.000034745 17 6 0.000026049 -0.000157879 0.000027679 18 6 -0.000010503 0.000123345 0.000060858 19 6 -0.000032492 -0.000025339 -0.000026911 20 1 -0.000000063 -0.000005476 -0.000020650 21 1 -0.000008961 -0.000012230 0.000005310 22 8 -0.000000288 -0.000000635 0.000006893 23 8 -0.000026008 0.000056742 -0.000024061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157879 RMS 0.000048152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090391 RMS 0.000018453 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 16 17 22 23 26 28 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02512 -0.00071 0.00169 0.00451 0.00908 Eigenvalues --- 0.01283 0.01317 0.01514 0.01918 0.02258 Eigenvalues --- 0.02311 0.02536 0.02945 0.03095 0.03386 Eigenvalues --- 0.03559 0.03641 0.03957 0.04024 0.04120 Eigenvalues --- 0.04156 0.04308 0.04658 0.04822 0.05824 Eigenvalues --- 0.06032 0.06214 0.06546 0.07672 0.08576 Eigenvalues --- 0.09152 0.10485 0.10539 0.10966 0.11113 Eigenvalues --- 0.12394 0.14049 0.16856 0.18139 0.20266 Eigenvalues --- 0.21215 0.21900 0.23267 0.24754 0.25455 Eigenvalues --- 0.27481 0.29674 0.33252 0.35736 0.38375 Eigenvalues --- 0.39030 0.39161 0.39218 0.39295 0.39416 Eigenvalues --- 0.39465 0.39600 0.39742 0.39912 0.51213 Eigenvalues --- 0.53976 0.63062 0.68933 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D83 D32 1 0.57756 0.57588 -0.16262 0.12928 0.12818 D31 D37 D5 D74 D2 1 0.12716 -0.12469 -0.12189 0.11230 -0.11190 RFO step: Lambda0=1.248225469D-09 Lambda=-7.15138170D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07368664 RMS(Int)= 0.00243603 Iteration 2 RMS(Cart)= 0.00298895 RMS(Int)= 0.00095926 Iteration 3 RMS(Cart)= 0.00000602 RMS(Int)= 0.00095925 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62952 -0.00009 0.00000 -0.03387 -0.03453 2.59500 R2 2.65228 0.00000 0.00000 -0.00145 -0.00234 2.64993 R3 2.05547 0.00000 0.00000 -0.00022 -0.00022 2.05525 R4 2.05499 0.00000 0.00000 -0.00001 -0.00001 2.05498 R5 2.86175 0.00005 0.00000 -0.00311 -0.00282 2.85893 R6 4.33264 -0.00005 0.00000 0.17388 0.17341 4.50605 R7 2.62954 -0.00003 0.00000 0.00550 0.00530 2.63484 R8 2.05501 0.00000 0.00000 0.00015 0.00015 2.05516 R9 2.86227 -0.00004 0.00000 -0.00336 -0.00288 2.85938 R10 4.32582 -0.00003 0.00000 -0.15310 -0.15268 4.17314 R11 2.05547 0.00000 0.00000 -0.00024 -0.00024 2.05523 R12 2.06648 -0.00001 0.00000 0.00070 0.00070 2.06718 R13 2.07478 -0.00001 0.00000 -0.00113 -0.00113 2.07364 R14 2.94492 0.00001 0.00000 -0.00113 -0.00015 2.94477 R15 2.06645 0.00002 0.00000 -0.00050 -0.00050 2.06595 R16 2.07482 -0.00001 0.00000 0.00118 0.00118 2.07600 R17 2.64560 0.00001 0.00000 -0.00847 -0.00830 2.63730 R18 2.79615 -0.00003 0.00000 0.00725 0.00723 2.80338 R19 2.27172 0.00000 0.00000 0.00082 0.00082 2.27255 R20 2.64647 -0.00005 0.00000 -0.00318 -0.00304 2.64342 R21 2.79546 -0.00003 0.00000 -0.00902 -0.00911 2.78635 R22 2.27161 0.00006 0.00000 0.00847 0.00847 2.28008 R23 2.64139 0.00002 0.00000 0.00454 0.00430 2.64569 R24 2.04111 0.00000 0.00000 -0.00067 -0.00067 2.04044 R25 2.04116 0.00000 0.00000 0.00049 0.00049 2.04165 A1 2.06955 0.00001 0.00000 0.00463 0.00421 2.07377 A2 2.09745 0.00000 0.00000 0.00305 0.00304 2.10049 A3 2.08819 0.00000 0.00000 -0.00146 -0.00149 2.08670 A4 2.08817 0.00001 0.00000 0.00114 -0.00001 2.08816 A5 2.08257 0.00003 0.00000 0.04250 0.04117 2.12374 A6 1.65413 -0.00001 0.00000 -0.00605 -0.00447 1.64966 A7 2.02687 -0.00003 0.00000 -0.01332 -0.01354 2.01333 A8 1.71691 0.00000 0.00000 0.01417 0.01478 1.73170 A9 1.73021 -0.00001 0.00000 -0.07756 -0.07907 1.65115 A10 2.08825 0.00001 0.00000 0.00210 0.00115 2.08939 A11 2.08211 0.00000 0.00000 -0.02070 -0.02153 2.06058 A12 1.65530 -0.00001 0.00000 -0.00125 -0.00019 1.65511 A13 2.02642 0.00000 0.00000 -0.00407 -0.00387 2.02256 A14 1.71601 0.00001 0.00000 -0.00226 -0.00130 1.71472 A15 1.73184 -0.00002 0.00000 0.05579 0.05421 1.78605 A16 2.06942 0.00000 0.00000 -0.00280 -0.00265 2.06677 A17 2.08820 0.00000 0.00000 0.00079 0.00060 2.08881 A18 2.09760 0.00000 0.00000 0.00146 0.00146 2.09906 A19 1.93422 0.00000 0.00000 0.01039 0.01141 1.94563 A20 1.85753 -0.00001 0.00000 -0.02279 -0.02231 1.83522 A21 1.96939 0.00003 0.00000 0.01459 0.01233 1.98172 A22 1.84005 0.00001 0.00000 0.00608 0.00582 1.84587 A23 1.94961 -0.00002 0.00000 -0.01947 -0.01941 1.93019 A24 1.90588 0.00000 0.00000 0.01055 0.01191 1.91779 A25 1.96978 -0.00005 0.00000 -0.01742 -0.01941 1.95037 A26 1.93395 0.00002 0.00000 -0.00640 -0.00583 1.92812 A27 1.85790 0.00001 0.00000 0.01192 0.01274 1.87064 A28 1.94920 0.00003 0.00000 0.00924 0.00909 1.95828 A29 1.90603 0.00001 0.00000 0.01131 0.01256 1.91859 A30 1.83983 -0.00001 0.00000 -0.00735 -0.00770 1.83212 A31 1.88605 -0.00001 0.00000 -0.00548 -0.00590 1.88015 A32 2.12054 0.00001 0.00000 0.00989 0.01008 2.13062 A33 2.27641 0.00000 0.00000 -0.00432 -0.00411 2.27230 A34 1.89924 0.00000 0.00000 0.00048 0.00045 1.89969 A35 1.88570 0.00002 0.00000 0.00748 0.00699 1.89269 A36 2.12031 -0.00001 0.00000 -0.00846 -0.00826 2.11205 A37 2.27698 -0.00001 0.00000 0.00121 0.00143 2.27841 A38 1.73262 0.00000 0.00000 0.04919 0.05039 1.78301 A39 1.86624 -0.00001 0.00000 -0.04143 -0.04435 1.82189 A40 1.58753 0.00002 0.00000 -0.02066 -0.01956 1.56797 A41 1.87297 -0.00002 0.00000 -0.00630 -0.00633 1.86663 A42 2.08161 0.00002 0.00000 0.00892 0.00870 2.09032 A43 2.20617 0.00000 0.00000 0.00797 0.00819 2.21436 A44 1.73345 -0.00002 0.00000 -0.03194 -0.03013 1.70332 A45 1.86748 0.00000 0.00000 0.03627 0.03341 1.90089 A46 1.58881 0.00000 0.00000 0.02853 0.02945 1.61827 A47 1.87224 0.00001 0.00000 0.00151 0.00075 1.87299 A48 2.08117 0.00000 0.00000 -0.00779 -0.00795 2.07322 A49 2.20557 0.00000 0.00000 -0.01412 -0.01385 2.19172 D1 -2.96916 -0.00001 0.00000 0.01241 0.01291 -2.95625 D2 0.62146 -0.00003 0.00000 -0.05930 -0.06029 0.56118 D3 -1.18102 -0.00002 0.00000 0.02558 0.02752 -1.15350 D4 -0.08040 0.00001 0.00000 0.03976 0.03980 -0.04060 D5 -2.77296 -0.00001 0.00000 -0.03195 -0.03340 -2.80636 D6 1.70774 0.00000 0.00000 0.05293 0.05441 1.76215 D7 -0.00017 0.00001 0.00000 0.02826 0.02784 0.02767 D8 2.89015 0.00001 0.00000 0.02605 0.02547 2.91562 D9 -2.89030 -0.00001 0.00000 0.00039 0.00050 -2.88980 D10 0.00002 0.00000 0.00000 -0.00182 -0.00187 -0.00185 D11 -0.58699 0.00003 0.00000 0.10589 0.10591 -0.48108 D12 -2.78774 0.00002 0.00000 0.11221 0.11322 -2.67452 D13 1.50365 0.00002 0.00000 0.11749 0.11824 1.62189 D14 2.98831 0.00000 0.00000 0.03365 0.03300 3.02131 D15 0.78756 -0.00001 0.00000 0.03997 0.04031 0.82787 D16 -1.20424 -0.00001 0.00000 0.04525 0.04533 -1.15891 D17 1.17192 0.00002 0.00000 0.06354 0.06086 1.23277 D18 -1.02883 0.00001 0.00000 0.06986 0.06817 -0.96066 D19 -3.02063 0.00001 0.00000 0.07514 0.07319 -2.94744 D20 2.95986 -0.00002 0.00000 -0.09734 -0.09695 2.86292 D21 1.01557 0.00001 0.00000 -0.09752 -0.09510 0.92047 D22 -1.23105 0.00000 0.00000 -0.08677 -0.08644 -1.31748 D23 -1.21273 -0.00001 0.00000 -0.09489 -0.09521 -1.30794 D24 3.12616 0.00001 0.00000 -0.09506 -0.09336 3.03280 D25 0.87955 0.00001 0.00000 -0.08432 -0.08470 0.79485 D26 0.85252 -0.00005 0.00000 -0.12478 -0.12479 0.72773 D27 -1.09178 -0.00002 0.00000 -0.12495 -0.12294 -1.21472 D28 2.94480 -0.00002 0.00000 -0.11421 -0.11428 2.83052 D29 2.97052 0.00000 0.00000 0.03278 0.03278 3.00331 D30 0.08160 -0.00001 0.00000 0.03511 0.03530 0.11690 D31 -0.62227 0.00003 0.00000 -0.02410 -0.02375 -0.64602 D32 2.77199 0.00002 0.00000 -0.02177 -0.02123 2.75076 D33 1.18271 -0.00001 0.00000 0.03573 0.03417 1.21689 D34 -1.70621 -0.00001 0.00000 0.03806 0.03669 -1.66952 D35 2.79135 -0.00004 0.00000 0.06536 0.06514 2.85649 D36 -1.49985 -0.00004 0.00000 0.06515 0.06522 -1.43463 D37 0.59014 -0.00003 0.00000 0.07170 0.07227 0.66241 D38 -0.78591 -0.00001 0.00000 0.01220 0.01225 -0.77367 D39 1.20608 -0.00001 0.00000 0.01198 0.01232 1.21840 D40 -2.98712 0.00000 0.00000 0.01854 0.01937 -2.96774 D41 1.03020 -0.00001 0.00000 0.03887 0.03957 1.06977 D42 3.02219 -0.00001 0.00000 0.03865 0.03964 3.06184 D43 -1.17100 0.00000 0.00000 0.04521 0.04669 -1.12431 D44 -2.95902 0.00001 0.00000 -0.09999 -0.10030 -3.05932 D45 -1.01483 0.00001 0.00000 -0.10015 -0.10216 -1.11698 D46 1.23199 0.00001 0.00000 -0.09406 -0.09410 1.13789 D47 1.21340 0.00000 0.00000 -0.10144 -0.10119 1.11221 D48 -3.12559 0.00001 0.00000 -0.10161 -0.10305 3.05455 D49 -0.87878 0.00001 0.00000 -0.09552 -0.09499 -0.97377 D50 -0.85156 0.00001 0.00000 -0.11075 -0.11136 -0.96291 D51 1.09264 0.00001 0.00000 -0.11092 -0.11321 0.97942 D52 -2.94374 0.00001 0.00000 -0.10483 -0.10516 -3.04889 D53 -0.00201 -0.00001 0.00000 -0.11292 -0.11258 -0.11459 D54 2.19053 0.00000 0.00000 -0.12787 -0.12839 2.06214 D55 -2.06470 0.00001 0.00000 -0.12452 -0.12462 -2.18932 D56 -2.19494 -0.00001 0.00000 -0.12278 -0.12191 -2.31685 D57 -0.00239 0.00000 0.00000 -0.13773 -0.13773 -0.14012 D58 2.02556 0.00001 0.00000 -0.13438 -0.13396 1.89160 D59 2.05988 -0.00001 0.00000 -0.12534 -0.12486 1.93502 D60 -2.03076 0.00000 0.00000 -0.14030 -0.14068 -2.17144 D61 -0.00281 0.00001 0.00000 -0.13695 -0.13690 -0.13971 D62 0.12192 0.00000 0.00000 0.03278 0.03203 0.15396 D63 -3.03882 0.00000 0.00000 0.03735 0.03635 -3.00247 D64 1.86581 0.00000 0.00000 -0.02866 -0.03092 1.83489 D65 -0.07462 0.00000 0.00000 -0.05591 -0.05549 -0.13011 D66 -2.73354 -0.00001 0.00000 -0.01569 -0.01574 -2.74928 D67 -1.25433 0.00000 0.00000 -0.03399 -0.03592 -1.29025 D68 3.08843 0.00001 0.00000 -0.06124 -0.06049 3.02794 D69 0.42950 0.00000 0.00000 -0.02102 -0.02073 0.40877 D70 -0.12152 -0.00001 0.00000 0.00031 0.00108 -0.12044 D71 3.03948 -0.00001 0.00000 -0.01118 -0.01003 3.02945 D72 -1.86542 0.00002 0.00000 -0.00897 -0.00645 -1.87187 D73 0.07354 0.00001 0.00000 -0.03639 -0.03686 0.03669 D74 2.73581 0.00000 0.00000 -0.01549 -0.01547 2.72034 D75 1.25442 0.00002 0.00000 0.00377 0.00595 1.26036 D76 -3.08980 0.00001 0.00000 -0.02364 -0.02446 -3.11426 D77 -0.42754 0.00000 0.00000 -0.00274 -0.00308 -0.43062 D78 -0.00052 0.00000 0.00000 0.11135 0.11090 0.11038 D79 1.84614 -0.00002 0.00000 0.09096 0.09094 1.93708 D80 -1.82248 -0.00001 0.00000 0.04981 0.05028 -1.77220 D81 -1.84604 0.00001 0.00000 0.07565 0.07516 -1.77088 D82 0.00062 0.00000 0.00000 0.05526 0.05520 0.05582 D83 2.61519 0.00001 0.00000 0.01410 0.01455 2.62973 D84 1.81898 0.00001 0.00000 0.05295 0.05209 1.87107 D85 -2.61754 0.00000 0.00000 0.03255 0.03212 -2.58542 D86 -0.00298 0.00001 0.00000 -0.00860 -0.00853 -0.01150 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.309062 0.001800 NO RMS Displacement 0.074037 0.001200 NO Predicted change in Energy=-2.143536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448201 0.277666 2.673997 2 6 0 0.283831 0.824649 2.193613 3 6 0 0.731321 -1.834862 1.782552 4 6 0 1.680586 -1.092028 2.483378 5 1 0 2.262834 0.919627 3.001278 6 1 0 0.947188 -2.865312 1.509927 7 1 0 0.164118 1.905359 2.176852 8 6 0 -0.729464 -1.498095 1.988052 9 1 0 -1.354199 -1.927199 1.199252 10 1 0 -1.016395 -2.017411 2.911147 11 6 0 -1.001735 0.029394 2.132808 12 1 0 -1.649943 0.410495 1.339212 13 1 0 -1.548986 0.225480 3.064970 14 1 0 2.672712 -1.499968 2.662550 15 6 0 0.092081 -1.562119 -0.948789 16 8 0 -0.917849 -0.625424 -1.173146 17 6 0 -0.465866 0.633283 -0.763121 18 6 0 0.839146 0.466231 -0.097455 19 6 0 1.162340 -0.894147 -0.168347 20 1 0 1.530008 1.295026 -0.056482 21 1 0 2.162351 -1.301697 -0.201962 22 8 0 0.011409 -2.695155 -1.343655 23 8 0 -1.122329 1.625424 -0.964405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373214 0.000000 3 C 2.402367 2.728043 0.000000 4 C 1.402284 2.389255 1.394298 0.000000 5 H 1.087591 2.139579 3.379059 2.157310 0.000000 6 H 3.388861 3.810942 1.087543 2.151748 4.275607 7 H 2.131996 1.087449 3.803478 3.373124 2.460885 8 C 2.892416 2.542472 1.513121 2.493709 3.978173 9 H 3.858723 3.353292 2.167523 3.399473 4.943141 10 H 3.376070 3.206673 2.088435 2.883232 4.403142 11 C 2.521251 1.512880 2.569360 2.928367 3.493446 12 H 3.376061 2.154300 3.302816 3.828723 4.281531 13 H 3.023030 2.116007 3.330076 3.536130 3.875032 14 H 2.158596 3.366080 2.157672 1.087580 2.477332 15 C 4.283508 3.950711 2.818375 3.811050 5.145314 16 O 4.605896 3.857696 3.594253 4.509962 5.470809 17 C 3.950177 3.056296 3.742385 4.257196 4.658165 18 C 2.843844 2.384498 2.973395 3.129999 3.440146 19 C 3.087682 3.050392 2.208332 2.709130 3.814104 20 H 2.915000 2.614792 3.717008 3.488781 3.166679 21 H 3.357906 3.713349 2.504078 2.736258 3.899374 22 O 5.200342 4.997549 3.321377 4.472399 6.083914 23 O 4.654250 3.548466 4.791176 5.208463 5.261571 6 7 8 9 10 6 H 0.000000 7 H 4.880296 0.000000 8 C 2.215637 3.523866 0.000000 9 H 2.504587 4.236684 1.093906 0.000000 10 H 2.556953 4.161842 1.097325 1.747237 0.000000 11 C 3.544799 2.209162 1.558303 2.196364 2.189849 12 H 4.183915 2.495411 2.216075 2.360480 2.960928 13 H 4.266384 2.558413 2.191364 2.855324 2.310384 14 H 2.483976 4.257369 3.468393 4.305784 3.733504 15 C 2.911151 4.668856 3.050257 2.615165 4.041672 16 O 3.961609 4.335666 3.284847 2.741038 4.316108 17 C 4.404956 3.264735 3.490159 3.346059 4.563936 18 C 3.700612 2.774747 3.266260 3.495814 4.320092 19 C 2.597765 3.785979 2.931507 3.044748 3.935974 20 H 4.483495 2.688111 4.133626 4.503138 5.124766 21 H 2.617648 4.465075 3.632813 3.836767 4.506453 22 O 3.007917 5.794999 3.616921 2.986807 4.429340 23 O 5.529189 3.405996 4.315984 4.166090 5.319904 11 12 13 14 15 11 C 0.000000 12 H 1.093255 0.000000 13 H 1.098572 1.738581 0.000000 14 H 4.015113 4.907793 4.578411 0.000000 15 C 3.636700 3.487234 4.690295 4.439063 0.000000 16 O 3.371225 2.814433 4.368524 5.326304 1.395598 17 C 3.006367 2.423113 3.999217 5.112401 2.272788 18 C 2.924678 2.874488 3.970147 3.852989 2.323161 19 C 3.291119 3.447283 4.365684 3.265305 1.483485 20 H 3.578343 3.583636 4.513047 4.063360 3.320711 21 H 4.151433 4.454257 5.174856 2.916368 2.216211 22 O 4.531603 4.427520 5.513703 4.955873 1.202580 23 O 3.486343 2.657270 4.286927 6.109436 3.411079 16 17 18 19 20 16 O 0.000000 17 C 1.398840 0.000000 18 C 2.331492 1.474474 0.000000 19 C 2.325730 2.310380 1.400038 0.000000 20 H 3.305613 2.218278 1.079755 2.222650 0.000000 21 H 3.299724 3.311582 2.210738 1.080393 2.676563 22 O 2.275166 3.412230 3.497502 2.439184 4.459205 23 O 2.269736 1.206566 2.437769 3.493087 2.822832 21 22 23 21 H 0.000000 22 O 2.805663 0.000000 23 O 4.465253 4.482922 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 2.406037 0.487131 -0.750075 2 6 0 1.596250 1.310136 -0.006689 3 6 0 1.251786 -1.387207 0.212177 4 6 0 2.249191 -0.901371 -0.632342 5 1 0 3.002909 0.892562 -1.563847 6 1 0 1.024853 -2.450761 0.222293 7 1 0 1.582490 2.378205 -0.210617 8 6 0 0.986903 -0.642959 1.502707 9 1 0 0.022982 -0.924300 1.936681 10 1 0 1.747526 -1.006869 2.204950 11 6 0 1.093447 0.905276 1.361552 12 1 0 0.147968 1.406521 1.585227 13 1 0 1.805530 1.300352 2.098920 14 1 0 2.723744 -1.560194 -1.355933 15 6 0 -1.527269 -1.103926 -0.161781 16 8 0 -2.030358 0.063901 0.413348 17 6 0 -1.449133 1.166741 -0.221219 18 6 0 -0.404372 0.678981 -1.140262 19 6 0 -0.418314 -0.719169 -1.068925 20 1 0 -0.111179 1.281647 -1.986845 21 1 0 -0.142415 -1.392089 -1.867868 22 8 0 -1.969464 -2.189635 0.106354 23 8 0 -1.814123 2.289875 0.026073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2012066 0.8545694 0.6581632 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.4085307667 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.88D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999287 0.030241 0.000543 0.022617 Ang= 4.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.678028749 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0091 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 0.007905017 -0.003790653 0.005246302 2 6 -0.012607244 0.009202302 -0.006340713 3 6 0.002914130 0.001049606 0.002081373 4 6 0.001217726 -0.003322605 -0.000245960 5 1 -0.000042297 0.000204167 -0.000204356 6 1 0.000378398 0.000095574 0.000001261 7 1 0.000635413 0.000571731 0.000116334 8 6 -0.004731608 0.000255970 -0.001583740 9 1 0.000862275 -0.001058207 -0.000033989 10 1 -0.001579164 0.000790025 0.000357123 11 6 0.003148405 -0.001894965 0.002430798 12 1 -0.000144729 -0.000357895 0.000700287 13 1 0.000576135 -0.001175505 0.000552114 14 1 0.000175376 -0.000067024 -0.000332942 15 6 -0.000110575 -0.000703552 -0.000261982 16 8 -0.001193454 -0.002909087 -0.001389023 17 6 -0.001391756 0.008311234 -0.001153097 18 6 0.000324543 -0.003840908 -0.001701171 19 6 0.001543738 0.001614782 -0.000956419 20 1 -0.000067316 -0.000032019 0.001299760 21 1 -0.000062305 -0.000373883 -0.000863285 22 8 -0.000625383 0.001790532 0.000950817 23 8 0.002874674 -0.004359620 0.001330508 ------------------------------------------------------------------- Cartesian Forces: Max 0.012607244 RMS 0.002979419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010317337 RMS 0.001195517 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 27 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02620 -0.00141 0.00308 0.00422 0.00876 Eigenvalues --- 0.01274 0.01329 0.01489 0.01861 0.02284 Eigenvalues --- 0.02319 0.02522 0.02903 0.03096 0.03383 Eigenvalues --- 0.03585 0.03644 0.03943 0.04018 0.04120 Eigenvalues --- 0.04175 0.04317 0.04656 0.04819 0.05875 Eigenvalues --- 0.06096 0.06215 0.06545 0.07684 0.08566 Eigenvalues --- 0.09209 0.10447 0.10555 0.11060 0.11163 Eigenvalues --- 0.12416 0.14058 0.16889 0.17906 0.20268 Eigenvalues --- 0.21201 0.21957 0.23247 0.24763 0.25473 Eigenvalues --- 0.27492 0.29860 0.33131 0.36010 0.38375 Eigenvalues --- 0.39032 0.39163 0.39220 0.39296 0.39410 Eigenvalues --- 0.39466 0.39602 0.39742 0.39929 0.51396 Eigenvalues --- 0.54067 0.63072 0.68985 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D5 D31 1 0.59110 0.56061 -0.16306 -0.13325 0.12432 D32 D11 D74 D2 D13 1 0.12393 0.12307 0.12225 -0.11912 0.11850 RFO step: Lambda0=6.889664311D-05 Lambda=-2.26293145D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10744481 RMS(Int)= 0.00442040 Iteration 2 RMS(Cart)= 0.00555249 RMS(Int)= 0.00124818 Iteration 3 RMS(Cart)= 0.00001269 RMS(Int)= 0.00124813 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59500 0.01032 0.00000 0.08259 0.08183 2.67683 R2 2.64993 0.00145 0.00000 -0.00156 -0.00190 2.64803 R3 2.05525 0.00003 0.00000 0.00005 0.00005 2.05530 R4 2.05498 0.00049 0.00000 0.00114 0.00114 2.05612 R5 2.85893 -0.00029 0.00000 0.00536 0.00704 2.86597 R6 4.50605 0.00122 0.00000 -0.19899 -0.19978 4.30627 R7 2.63484 -0.00020 0.00000 -0.00434 -0.00391 2.63093 R8 2.05516 -0.00001 0.00000 -0.00031 -0.00031 2.05485 R9 2.85938 0.00385 0.00000 0.00969 0.00912 2.86851 R10 4.17314 0.00229 0.00000 0.06487 0.06509 4.23823 R11 2.05523 0.00013 0.00000 0.00013 0.00013 2.05536 R12 2.06718 -0.00005 0.00000 -0.00131 -0.00131 2.06587 R13 2.07364 0.00034 0.00000 0.00212 0.00212 2.07576 R14 2.94477 -0.00033 0.00000 -0.00326 -0.00193 2.94283 R15 2.06595 -0.00055 0.00000 0.00014 0.00014 2.06609 R16 2.07600 -0.00003 0.00000 -0.00310 -0.00310 2.07290 R17 2.63730 -0.00028 0.00000 0.00595 0.00682 2.64412 R18 2.80338 0.00069 0.00000 -0.00546 -0.00507 2.79832 R19 2.27255 -0.00196 0.00000 -0.00367 -0.00367 2.26888 R20 2.64342 0.00228 0.00000 0.01235 0.01251 2.65594 R21 2.78635 -0.00008 0.00000 0.00311 0.00234 2.78869 R22 2.28008 -0.00537 0.00000 -0.02308 -0.02308 2.25700 R23 2.64569 -0.00012 0.00000 0.00698 0.00530 2.65099 R24 2.04044 -0.00002 0.00000 0.00112 0.00112 2.04157 R25 2.04165 0.00011 0.00000 -0.00059 -0.00059 2.04106 A1 2.07377 -0.00067 0.00000 0.00998 0.00842 2.08219 A2 2.10049 0.00005 0.00000 -0.02143 -0.02078 2.07971 A3 2.08670 0.00051 0.00000 0.00475 0.00492 2.09162 A4 2.08816 0.00024 0.00000 -0.01925 -0.01932 2.06884 A5 2.12374 -0.00190 0.00000 -0.03978 -0.04013 2.08361 A6 1.64966 -0.00093 0.00000 -0.00619 -0.00607 1.64358 A7 2.01333 0.00160 0.00000 0.03794 0.03647 2.04981 A8 1.73170 0.00049 0.00000 0.02594 0.02621 1.75790 A9 1.65115 0.00058 0.00000 0.03866 0.03727 1.68842 A10 2.08939 -0.00105 0.00000 -0.00122 -0.00175 2.08764 A11 2.06058 0.00117 0.00000 0.00404 0.00334 2.06391 A12 1.65511 0.00039 0.00000 -0.00016 0.00047 1.65558 A13 2.02256 -0.00019 0.00000 0.00215 0.00348 2.02604 A14 1.71472 0.00018 0.00000 -0.00707 -0.00627 1.70845 A15 1.78605 -0.00047 0.00000 -0.00302 -0.00483 1.78123 A16 2.06677 -0.00015 0.00000 -0.01181 -0.01186 2.05491 A17 2.08881 0.00020 0.00000 0.00636 0.00620 2.09500 A18 2.09906 -0.00005 0.00000 0.00658 0.00657 2.10564 A19 1.94563 -0.00029 0.00000 -0.00856 -0.00761 1.93801 A20 1.83522 0.00086 0.00000 0.01751 0.01800 1.85322 A21 1.98172 -0.00054 0.00000 -0.01742 -0.02008 1.96164 A22 1.84587 -0.00025 0.00000 0.00517 0.00493 1.85080 A23 1.93019 0.00083 0.00000 0.02739 0.02844 1.95864 A24 1.91779 -0.00062 0.00000 -0.02402 -0.02342 1.89437 A25 1.95037 0.00184 0.00000 0.02230 0.02211 1.97248 A26 1.92812 -0.00098 0.00000 -0.00792 -0.00764 1.92048 A27 1.87064 0.00039 0.00000 0.02146 0.02151 1.89215 A28 1.95828 -0.00078 0.00000 -0.01994 -0.02005 1.93823 A29 1.91859 -0.00102 0.00000 -0.01409 -0.01441 1.90417 A30 1.83212 0.00049 0.00000 -0.00167 -0.00189 1.83023 A31 1.88015 0.00100 0.00000 0.00753 0.00662 1.88677 A32 2.13062 -0.00112 0.00000 -0.01256 -0.01215 2.11847 A33 2.27230 0.00012 0.00000 0.00491 0.00537 2.27767 A34 1.89969 -0.00088 0.00000 -0.00457 -0.00557 1.89412 A35 1.89269 -0.00019 0.00000 -0.00754 -0.01024 1.88245 A36 2.11205 0.00032 0.00000 0.00989 0.01123 2.12328 A37 2.27841 -0.00013 0.00000 -0.00231 -0.00096 2.27745 A38 1.78301 -0.00075 0.00000 -0.03471 -0.03334 1.74967 A39 1.82189 0.00077 0.00000 0.04107 0.03730 1.85920 A40 1.56797 -0.00027 0.00000 0.04939 0.05148 1.61945 A41 1.86663 0.00072 0.00000 0.00620 0.00489 1.87152 A42 2.09032 -0.00062 0.00000 -0.02938 -0.02924 2.06107 A43 2.21436 -0.00003 0.00000 -0.00926 -0.01032 2.20404 A44 1.70332 0.00030 0.00000 0.00580 0.00931 1.71263 A45 1.90089 0.00014 0.00000 -0.01310 -0.01694 1.88394 A46 1.61827 -0.00044 0.00000 -0.02006 -0.01956 1.59871 A47 1.87299 -0.00063 0.00000 -0.00159 -0.00401 1.86898 A48 2.07322 0.00005 0.00000 0.00678 0.00680 2.08003 A49 2.19172 0.00060 0.00000 0.01169 0.01375 2.20547 D1 -2.95625 0.00039 0.00000 -0.02132 -0.01945 -2.97570 D2 0.56118 0.00022 0.00000 0.03640 0.03643 0.59760 D3 -1.15350 0.00045 0.00000 0.00117 0.00330 -1.15020 D4 -0.04060 -0.00007 0.00000 -0.05413 -0.05308 -0.09368 D5 -2.80636 -0.00024 0.00000 0.00359 0.00280 -2.80356 D6 1.76215 -0.00001 0.00000 -0.03164 -0.03033 1.73182 D7 0.02767 -0.00045 0.00000 -0.06856 -0.06852 -0.04085 D8 2.91562 -0.00048 0.00000 -0.06273 -0.06361 2.85201 D9 -2.88980 0.00006 0.00000 -0.03256 -0.03128 -2.92108 D10 -0.00185 0.00003 0.00000 -0.02673 -0.02636 -0.02821 D11 -0.48108 -0.00020 0.00000 0.04849 0.04891 -0.43217 D12 -2.67452 0.00019 0.00000 0.06398 0.06464 -2.60988 D13 1.62189 -0.00011 0.00000 0.05824 0.05905 1.68095 D14 3.02131 -0.00012 0.00000 0.11460 0.11519 3.13650 D15 0.82787 0.00027 0.00000 0.13009 0.13092 0.95879 D16 -1.15891 -0.00003 0.00000 0.12435 0.12534 -1.03357 D17 1.23277 -0.00126 0.00000 0.05892 0.05700 1.28977 D18 -0.96066 -0.00086 0.00000 0.07442 0.07273 -0.88793 D19 -2.94744 -0.00117 0.00000 0.06867 0.06714 -2.88030 D20 2.86292 0.00040 0.00000 0.10856 0.10758 2.97050 D21 0.92047 -0.00037 0.00000 0.10070 0.10278 1.02325 D22 -1.31748 -0.00040 0.00000 0.08627 0.08525 -1.23224 D23 -1.30794 0.00051 0.00000 0.09218 0.09114 -1.21680 D24 3.03280 -0.00025 0.00000 0.08432 0.08633 3.11913 D25 0.79485 -0.00029 0.00000 0.06988 0.06880 0.86365 D26 0.72773 0.00237 0.00000 0.14419 0.14378 0.87151 D27 -1.21472 0.00160 0.00000 0.13633 0.13898 -1.07574 D28 2.83052 0.00157 0.00000 0.12190 0.12144 2.95196 D29 3.00331 0.00021 0.00000 -0.01499 -0.01593 2.98737 D30 0.11690 0.00020 0.00000 -0.02080 -0.02080 0.09609 D31 -0.64602 0.00002 0.00000 -0.00377 -0.00401 -0.65003 D32 2.75076 0.00001 0.00000 -0.00958 -0.00889 2.74187 D33 1.21689 -0.00001 0.00000 -0.00636 -0.00852 1.20837 D34 -1.66952 -0.00002 0.00000 -0.01217 -0.01339 -1.68291 D35 2.85649 0.00094 0.00000 0.10593 0.10544 2.96192 D36 -1.43463 0.00098 0.00000 0.11763 0.11754 -1.31708 D37 0.66241 0.00049 0.00000 0.08982 0.08927 0.75168 D38 -0.77367 0.00049 0.00000 0.11573 0.11543 -0.65824 D39 1.21840 0.00054 0.00000 0.12743 0.12754 1.34594 D40 -2.96774 0.00004 0.00000 0.09962 0.09926 -2.86848 D41 1.06977 0.00036 0.00000 0.10653 0.10662 1.17640 D42 3.06184 0.00040 0.00000 0.11823 0.11873 -3.10261 D43 -1.12431 -0.00009 0.00000 0.09042 0.09046 -1.03385 D44 -3.05932 -0.00066 0.00000 0.11274 0.11271 -2.94661 D45 -1.11698 -0.00118 0.00000 0.10982 0.10747 -1.00952 D46 1.13789 -0.00067 0.00000 0.10870 0.10818 1.24607 D47 1.11221 0.00030 0.00000 0.11534 0.11556 1.22777 D48 3.05455 -0.00022 0.00000 0.11241 0.11032 -3.11832 D49 -0.97377 0.00029 0.00000 0.11130 0.11103 -0.86274 D50 -0.96291 0.00058 0.00000 0.11625 0.11526 -0.84765 D51 0.97942 0.00006 0.00000 0.11333 0.11002 1.08944 D52 -3.04889 0.00057 0.00000 0.11221 0.11073 -2.93816 D53 -0.11459 0.00100 0.00000 -0.08629 -0.08644 -0.20103 D54 2.06214 0.00052 0.00000 -0.09487 -0.09515 1.96699 D55 -2.18932 0.00001 0.00000 -0.11800 -0.11800 -2.30732 D56 -2.31685 0.00113 0.00000 -0.08345 -0.08330 -2.40015 D57 -0.14012 0.00066 0.00000 -0.09203 -0.09201 -0.23213 D58 1.89160 0.00015 0.00000 -0.11516 -0.11485 1.77675 D59 1.93502 0.00132 0.00000 -0.09154 -0.09166 1.84336 D60 -2.17144 0.00085 0.00000 -0.10012 -0.10036 -2.27180 D61 -0.13971 0.00034 0.00000 -0.12325 -0.12321 -0.26292 D62 0.15396 -0.00012 0.00000 0.00959 0.00848 0.16243 D63 -3.00247 -0.00017 0.00000 0.00209 0.00055 -3.00192 D64 1.83489 0.00036 0.00000 0.05659 0.05353 1.88842 D65 -0.13011 0.00027 0.00000 0.06893 0.06934 -0.06077 D66 -2.74928 0.00004 0.00000 0.03804 0.03756 -2.71172 D67 -1.29025 0.00044 0.00000 0.06510 0.06262 -1.22762 D68 3.02794 0.00034 0.00000 0.07743 0.07843 3.10637 D69 0.40877 0.00012 0.00000 0.04655 0.04666 0.45543 D70 -0.12044 -0.00008 0.00000 -0.08016 -0.07869 -0.19913 D71 3.02945 0.00019 0.00000 -0.08445 -0.08269 2.94676 D72 -1.87187 -0.00046 0.00000 0.09030 0.09382 -1.77806 D73 0.03669 0.00033 0.00000 0.12364 0.12291 0.15960 D74 2.72034 0.00049 0.00000 0.06098 0.06088 2.78121 D75 1.26036 -0.00076 0.00000 0.09522 0.09836 1.35872 D76 -3.11426 0.00003 0.00000 0.12855 0.12746 -2.98681 D77 -0.43062 0.00019 0.00000 0.06590 0.06543 -0.36519 D78 0.11038 -0.00081 0.00000 -0.13526 -0.13726 -0.02688 D79 1.93708 -0.00069 0.00000 -0.13477 -0.13536 1.80172 D80 -1.77220 -0.00069 0.00000 -0.10352 -0.10391 -1.87611 D81 -1.77088 -0.00055 0.00000 -0.11561 -0.11717 -1.88805 D82 0.05582 -0.00043 0.00000 -0.11512 -0.11527 -0.05945 D83 2.62973 -0.00044 0.00000 -0.08387 -0.08383 2.54591 D84 1.87107 -0.00056 0.00000 -0.04071 -0.04262 1.82845 D85 -2.58542 -0.00043 0.00000 -0.04022 -0.04072 -2.62614 D86 -0.01150 -0.00044 0.00000 -0.00897 -0.00927 -0.02078 Item Value Threshold Converged? Maximum Force 0.010317 0.000450 NO RMS Force 0.001196 0.000300 NO Maximum Displacement 0.454146 0.001800 NO RMS Displacement 0.107086 0.001200 NO Predicted change in Energy=-1.875405D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418022 0.285024 2.660603 2 6 0 0.225421 0.811578 2.106566 3 6 0 0.779967 -1.858906 1.815435 4 6 0 1.712134 -1.074249 2.488993 5 1 0 2.195746 0.969406 2.991784 6 1 0 1.036287 -2.878549 1.537911 7 1 0 0.083258 1.890299 2.108891 8 6 0 -0.694289 -1.580588 2.046259 9 1 0 -1.313962 -2.131528 1.333811 10 1 0 -0.932012 -1.991694 3.036747 11 6 0 -1.016605 -0.057039 2.052141 12 1 0 -1.628687 0.218250 1.189045 13 1 0 -1.639914 0.174632 2.924536 14 1 0 2.722332 -1.438645 2.661328 15 6 0 -0.023837 -1.483831 -0.900254 16 8 0 -0.964871 -0.469612 -1.109058 17 6 0 -0.382187 0.759727 -0.756175 18 6 0 0.881717 0.475156 -0.049570 19 6 0 1.130942 -0.899106 -0.180972 20 1 0 1.624779 1.257883 -0.001048 21 1 0 2.099521 -1.368629 -0.270289 22 8 0 -0.228915 -2.610714 -1.260266 23 8 0 -0.903488 1.800350 -1.024192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416515 0.000000 3 C 2.391205 2.742948 0.000000 4 C 1.401276 2.431648 1.392229 0.000000 5 H 1.087618 2.165802 3.374548 2.159446 0.000000 6 H 3.378514 3.820721 1.087378 2.148680 4.273739 7 H 2.159373 1.088051 3.824665 3.403860 2.467823 8 C 2.884404 2.563584 1.517950 2.498653 3.968475 9 H 3.881216 3.410092 2.165831 3.407278 4.968170 10 H 3.293568 3.172258 2.107155 2.851884 4.307319 11 C 2.532715 1.516604 2.555469 2.944753 3.500816 12 H 3.384137 2.152116 3.241690 3.810709 4.294228 13 H 3.071290 2.134069 3.349807 3.603558 3.917713 14 H 2.161541 3.406733 2.159846 1.087651 2.487007 15 C 4.229363 3.791042 2.856877 3.829927 5.108119 16 O 4.523053 3.660394 3.677942 4.525253 5.373750 17 C 3.891076 2.926972 3.849808 4.275601 4.553779 18 C 2.769262 2.278778 2.989388 3.087806 3.349745 19 C 3.091784 2.996538 2.242775 2.738096 3.832953 20 H 2.841406 2.568935 3.705090 3.412737 3.060435 21 H 3.433532 3.730281 2.516315 2.801850 4.014572 22 O 5.144989 4.822247 3.323100 4.492809 6.064336 23 O 4.611219 3.471851 4.928251 5.239014 5.140407 6 7 8 9 10 6 H 0.000000 7 H 4.896549 0.000000 8 C 2.222164 3.557466 0.000000 9 H 2.474544 4.327594 1.093211 0.000000 10 H 2.628159 4.118441 1.098447 1.750836 0.000000 11 C 3.526997 2.237196 1.557280 2.215383 2.172439 12 H 4.100482 2.563713 2.200848 2.375177 2.963648 13 H 4.290302 2.564784 2.178618 2.820465 2.281816 14 H 2.485586 4.283896 3.474444 4.305120 3.714973 15 C 3.002290 4.522297 3.023376 2.659884 4.072183 16 O 4.100494 4.125888 3.356115 2.975137 4.416504 17 C 4.529012 3.115034 3.664440 3.687222 4.717932 18 C 3.713667 2.701688 3.332023 3.678254 4.347448 19 C 2.623302 3.757911 2.959129 3.129055 3.975329 20 H 4.452503 2.688508 4.198388 4.680401 5.130801 21 H 2.584553 4.510701 3.635478 3.847990 4.529336 22 O 3.082574 5.630967 3.494401 2.852400 4.397937 23 O 5.676195 3.286026 4.571889 4.603079 5.556224 11 12 13 14 15 11 C 0.000000 12 H 1.093327 0.000000 13 H 1.096932 1.736075 0.000000 14 H 4.032318 4.883061 4.658447 0.000000 15 C 3.426070 3.136526 4.471154 4.497594 0.000000 16 O 3.188428 2.488993 4.140123 5.361931 1.399208 17 C 2.992697 2.372940 3.933427 5.113727 2.276560 18 C 2.881674 2.811103 3.910786 3.794663 2.319767 19 C 3.210580 3.277344 4.298225 3.301863 1.480805 20 H 3.594651 3.616933 4.515606 3.945140 3.323176 21 H 4.101730 4.306667 5.154798 2.997862 2.217832 22 O 4.256025 3.995188 5.221268 5.046038 1.200638 23 O 3.595346 2.815560 4.333329 6.100879 3.402203 16 17 18 19 20 16 O 0.000000 17 C 1.405462 0.000000 18 C 2.329161 1.475712 0.000000 19 C 2.332004 2.317789 1.402845 0.000000 20 H 3.304272 2.201429 1.080350 2.220101 0.000000 21 H 3.301858 3.305278 2.220654 1.080082 2.682617 22 O 2.269099 3.411374 3.495980 2.437968 4.470777 23 O 2.272377 1.194355 2.427547 3.483818 2.780868 21 22 23 21 H 0.000000 22 O 2.818589 0.000000 23 O 4.430447 4.468586 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 2.287534 0.873035 -0.639167 2 6 0 1.305193 1.449131 0.203230 3 6 0 1.476044 -1.281450 0.007008 4 6 0 2.356799 -0.521486 -0.757865 5 1 0 2.804439 1.503776 -1.358811 6 1 0 1.401758 -2.352599 -0.164782 7 1 0 1.157311 2.526509 0.167994 8 6 0 1.150088 -0.806563 1.411432 9 1 0 0.320550 -1.377927 1.836310 10 1 0 2.028686 -1.043963 2.026486 11 6 0 0.901173 0.729358 1.475544 12 1 0 -0.143033 0.948376 1.714351 13 1 0 1.475106 1.151504 2.309602 14 1 0 2.904440 -0.971082 -1.583054 15 6 0 -1.371632 -1.203624 -0.208468 16 8 0 -1.989559 -0.128064 0.438927 17 6 0 -1.571289 1.063947 -0.177096 18 6 0 -0.444302 0.739169 -1.072721 19 6 0 -0.351844 -0.659286 -1.133947 20 1 0 -0.212184 1.430725 -1.869607 21 1 0 -0.052907 -1.244398 -1.991185 22 8 0 -1.674106 -2.339082 0.038058 23 8 0 -2.100178 2.109108 0.056141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011859 0.8633551 0.6656634 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.9948122660 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.89D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997062 -0.049814 0.000486 -0.058181 Ang= -8.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.677263136 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0092 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 -0.009967002 0.005735831 -0.003578106 2 6 0.014987991 -0.012567800 0.003588947 3 6 -0.001312588 -0.003015113 -0.003482836 4 6 -0.000981461 0.006967570 0.001137041 5 1 0.000090442 -0.000210199 0.000367616 6 1 0.000056770 -0.000213686 0.000338045 7 1 -0.001282214 -0.000954011 -0.001432065 8 6 0.003059725 0.002551096 0.001285497 9 1 -0.000081680 0.001420846 -0.001087011 10 1 0.000348391 -0.001146090 -0.000678752 11 6 -0.003419252 0.001403326 -0.001838588 12 1 -0.001473879 0.000011355 0.002248339 13 1 0.001344813 0.000515253 0.001346249 14 1 -0.000153757 0.000186237 0.000527383 15 6 -0.000938533 0.001913091 -0.000507557 16 8 0.001178379 0.001178681 -0.002419559 17 6 0.004805744 -0.010712157 0.001556256 18 6 0.001961445 0.003005946 0.001358999 19 6 -0.003083583 -0.003049647 0.003930999 20 1 0.001130579 -0.000606845 -0.000062875 21 1 0.000266494 0.000189454 -0.000346097 22 8 0.000090891 -0.002952681 -0.000622146 23 8 -0.006627716 0.010349544 -0.001629778 ------------------------------------------------------------------- Cartesian Forces: Max 0.014987991 RMS 0.003878049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012790183 RMS 0.001734407 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02680 0.00015 0.00243 0.00466 0.00932 Eigenvalues --- 0.01288 0.01388 0.01489 0.01861 0.02294 Eigenvalues --- 0.02334 0.02529 0.02893 0.03094 0.03401 Eigenvalues --- 0.03584 0.03642 0.03949 0.04010 0.04128 Eigenvalues --- 0.04180 0.04331 0.04679 0.04810 0.05840 Eigenvalues --- 0.06117 0.06214 0.06543 0.07696 0.08541 Eigenvalues --- 0.09247 0.10467 0.10589 0.10981 0.11101 Eigenvalues --- 0.12355 0.14082 0.16834 0.17713 0.20033 Eigenvalues --- 0.21209 0.21849 0.23217 0.24648 0.25373 Eigenvalues --- 0.27427 0.29980 0.32851 0.36045 0.38376 Eigenvalues --- 0.39031 0.39166 0.39221 0.39295 0.39407 Eigenvalues --- 0.39463 0.39602 0.39740 0.39933 0.50916 Eigenvalues --- 0.53882 0.63072 0.69175 Eigenvectors required to have negative eigenvalues: R6 R10 D85 D5 D83 1 -0.58227 -0.57203 0.15689 0.13023 -0.12457 D32 D31 D2 D37 D74 1 -0.12333 -0.12232 0.12118 0.11790 -0.11519 RFO step: Lambda0=2.861555158D-04 Lambda=-3.68150693D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04621632 RMS(Int)= 0.00102005 Iteration 2 RMS(Cart)= 0.00117739 RMS(Int)= 0.00032245 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00032245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67683 -0.01279 0.00000 -0.06186 -0.06152 2.61530 R2 2.64803 -0.00312 0.00000 0.00421 0.00417 2.65220 R3 2.05530 0.00004 0.00000 -0.00005 -0.00005 2.05525 R4 2.05612 -0.00078 0.00000 -0.00085 -0.00085 2.05527 R5 2.86597 -0.00010 0.00000 -0.00182 -0.00186 2.86410 R6 4.30627 -0.00026 0.00000 0.04573 0.04580 4.35207 R7 2.63093 0.00226 0.00000 -0.00447 -0.00485 2.62608 R8 2.05485 0.00013 0.00000 -0.00054 -0.00054 2.05431 R9 2.86851 -0.00204 0.00000 0.00033 0.00038 2.86888 R10 4.23823 -0.00207 0.00000 0.11076 0.11066 4.34889 R11 2.05536 -0.00012 0.00000 0.00027 0.00027 2.05563 R12 2.06587 0.00004 0.00000 0.00123 0.00123 2.06710 R13 2.07576 -0.00026 0.00000 -0.00044 -0.00044 2.07532 R14 2.94283 -0.00168 0.00000 -0.00136 -0.00129 2.94155 R15 2.06609 -0.00095 0.00000 -0.00212 -0.00212 2.06397 R16 2.07290 0.00042 0.00000 0.00136 0.00136 2.07426 R17 2.64412 0.00030 0.00000 0.00174 0.00164 2.64576 R18 2.79832 0.00122 0.00000 0.00216 0.00217 2.80048 R19 2.26888 0.00294 0.00000 0.00472 0.00472 2.27360 R20 2.65594 -0.00014 0.00000 -0.00818 -0.00825 2.64769 R21 2.78869 0.00187 0.00000 0.00662 0.00667 2.79536 R22 2.25700 0.01228 0.00000 0.02629 0.02629 2.28329 R23 2.65099 0.00079 0.00000 -0.01143 -0.01128 2.63972 R24 2.04157 0.00034 0.00000 -0.00010 -0.00010 2.04146 R25 2.04106 0.00019 0.00000 0.00027 0.00027 2.04133 A1 2.08219 0.00078 0.00000 -0.01200 -0.01188 2.07031 A2 2.07971 0.00005 0.00000 0.01854 0.01856 2.09827 A3 2.09162 -0.00075 0.00000 -0.00683 -0.00701 2.08461 A4 2.06884 -0.00092 0.00000 0.01802 0.01760 2.08644 A5 2.08361 0.00235 0.00000 0.02543 0.02535 2.10897 A6 1.64358 0.00052 0.00000 -0.00711 -0.00777 1.63581 A7 2.04981 -0.00192 0.00000 -0.03714 -0.03674 2.01306 A8 1.75790 -0.00096 0.00000 -0.03971 -0.03906 1.71884 A9 1.68842 0.00173 0.00000 0.03381 0.03337 1.72179 A10 2.08764 0.00169 0.00000 0.01077 0.01078 2.09842 A11 2.06391 -0.00246 0.00000 0.00176 0.00132 2.06523 A12 1.65558 -0.00081 0.00000 0.00101 0.00072 1.65630 A13 2.02604 0.00057 0.00000 0.00514 0.00487 2.03090 A14 1.70845 -0.00068 0.00000 0.00118 0.00155 1.71000 A15 1.78123 0.00197 0.00000 -0.03891 -0.03924 1.74199 A16 2.05491 0.00001 0.00000 0.01480 0.01421 2.06911 A17 2.09500 -0.00026 0.00000 -0.00812 -0.00783 2.08717 A18 2.10564 0.00026 0.00000 -0.00696 -0.00672 2.09892 A19 1.93801 0.00045 0.00000 0.00005 0.00033 1.93834 A20 1.85322 -0.00094 0.00000 -0.01337 -0.01341 1.83981 A21 1.96164 0.00055 0.00000 0.01076 0.01029 1.97193 A22 1.85080 0.00027 0.00000 0.00240 0.00233 1.85314 A23 1.95864 -0.00084 0.00000 -0.01095 -0.01089 1.94774 A24 1.89437 0.00049 0.00000 0.01084 0.01112 1.90549 A25 1.97248 -0.00211 0.00000 -0.01253 -0.01318 1.95930 A26 1.92048 0.00183 0.00000 0.01668 0.01683 1.93731 A27 1.89215 -0.00076 0.00000 -0.02361 -0.02335 1.86880 A28 1.93823 0.00014 0.00000 0.01300 0.01323 1.95147 A29 1.90417 0.00154 0.00000 0.00785 0.00757 1.91175 A30 1.83023 -0.00053 0.00000 -0.00161 -0.00165 1.82859 A31 1.88677 -0.00034 0.00000 0.00094 0.00046 1.88723 A32 2.11847 0.00093 0.00000 0.00272 0.00294 2.12140 A33 2.27767 -0.00058 0.00000 -0.00343 -0.00322 2.27446 A34 1.89412 0.00049 0.00000 0.00396 0.00320 1.89733 A35 1.88245 0.00036 0.00000 0.00497 0.00447 1.88692 A36 2.12328 -0.00089 0.00000 -0.00348 -0.00337 2.11991 A37 2.27745 0.00053 0.00000 -0.00159 -0.00147 2.27598 A38 1.74967 0.00163 0.00000 -0.02676 -0.02588 1.72379 A39 1.85920 -0.00085 0.00000 -0.00683 -0.00769 1.85150 A40 1.61945 -0.00048 0.00000 -0.00425 -0.00419 1.61526 A41 1.87152 -0.00080 0.00000 0.00164 0.00092 1.87244 A42 2.06107 0.00033 0.00000 0.01942 0.01923 2.08030 A43 2.20404 0.00044 0.00000 -0.00010 0.00015 2.20419 A44 1.71263 0.00149 0.00000 0.05174 0.05163 1.76425 A45 1.88394 -0.00078 0.00000 -0.00853 -0.00949 1.87445 A46 1.59871 0.00009 0.00000 -0.03582 -0.03524 1.56347 A47 1.86898 0.00052 0.00000 0.00277 0.00280 1.87177 A48 2.08003 -0.00042 0.00000 -0.00241 -0.00200 2.07802 A49 2.20547 -0.00047 0.00000 -0.00004 -0.00049 2.20498 D1 -2.97570 -0.00012 0.00000 0.00853 0.00930 -2.96639 D2 0.59760 0.00159 0.00000 0.00181 0.00200 0.59961 D3 -1.15020 -0.00113 0.00000 -0.03772 -0.03708 -1.18728 D4 -0.09368 0.00012 0.00000 0.00630 0.00676 -0.08691 D5 -2.80356 0.00183 0.00000 -0.00042 -0.00053 -2.80410 D6 1.73182 -0.00089 0.00000 -0.03995 -0.03962 1.69220 D7 -0.04085 0.00054 0.00000 0.01261 0.01289 -0.02796 D8 2.85201 0.00058 0.00000 0.01048 0.01043 2.86245 D9 -2.92108 0.00017 0.00000 0.01104 0.01154 -2.90953 D10 -0.02821 0.00022 0.00000 0.00891 0.00908 -0.01913 D11 -0.43217 -0.00200 0.00000 -0.04263 -0.04283 -0.47499 D12 -2.60988 -0.00203 0.00000 -0.06330 -0.06343 -2.67331 D13 1.68095 -0.00195 0.00000 -0.05724 -0.05729 1.62366 D14 3.13650 -0.00053 0.00000 -0.06251 -0.06233 3.07417 D15 0.95879 -0.00056 0.00000 -0.08317 -0.08294 0.87585 D16 -1.03357 -0.00048 0.00000 -0.07711 -0.07679 -1.11036 D17 1.28977 0.00010 0.00000 -0.02584 -0.02582 1.26395 D18 -0.88793 0.00008 0.00000 -0.04651 -0.04643 -0.93436 D19 -2.88030 0.00016 0.00000 -0.04045 -0.04028 -2.92058 D20 2.97050 0.00138 0.00000 0.06961 0.06968 3.04018 D21 1.02325 0.00188 0.00000 0.08040 0.08075 1.10400 D22 -1.23224 0.00186 0.00000 0.08439 0.08462 -1.14762 D23 -1.21680 0.00038 0.00000 0.07872 0.07898 -1.13782 D24 3.11913 0.00088 0.00000 0.08951 0.09005 -3.07400 D25 0.86365 0.00086 0.00000 0.09350 0.09392 0.95756 D26 0.87151 -0.00137 0.00000 0.03981 0.03990 0.91141 D27 -1.07574 -0.00087 0.00000 0.05060 0.05097 -1.02477 D28 2.95196 -0.00089 0.00000 0.05459 0.05484 3.00680 D29 2.98737 -0.00026 0.00000 -0.01394 -0.01419 2.97318 D30 0.09609 -0.00023 0.00000 -0.01165 -0.01157 0.08452 D31 -0.65003 -0.00054 0.00000 0.02604 0.02606 -0.62397 D32 2.74187 -0.00051 0.00000 0.02833 0.02868 2.77055 D33 1.20837 0.00067 0.00000 -0.01815 -0.01871 1.18966 D34 -1.68291 0.00069 0.00000 -0.01585 -0.01610 -1.69901 D35 2.96192 -0.00098 0.00000 -0.07398 -0.07417 2.88776 D36 -1.31708 -0.00096 0.00000 -0.07859 -0.07869 -1.39577 D37 0.75168 -0.00065 0.00000 -0.06784 -0.06794 0.68374 D38 -0.65824 -0.00090 0.00000 -0.03376 -0.03374 -0.69198 D39 1.34594 -0.00087 0.00000 -0.03837 -0.03826 1.30768 D40 -2.86848 -0.00057 0.00000 -0.02762 -0.02752 -2.89600 D41 1.17640 -0.00038 0.00000 -0.05255 -0.05229 1.12411 D42 -3.10261 -0.00035 0.00000 -0.05716 -0.05680 3.12377 D43 -1.03385 -0.00004 0.00000 -0.04640 -0.04606 -1.07991 D44 -2.94661 0.00119 0.00000 0.05597 0.05598 -2.89063 D45 -1.00952 0.00214 0.00000 0.07740 0.07727 -0.93225 D46 1.24607 0.00143 0.00000 0.05900 0.05950 1.30557 D47 1.22777 -0.00025 0.00000 0.04450 0.04448 1.27225 D48 -3.11832 0.00069 0.00000 0.06592 0.06577 -3.05256 D49 -0.86274 -0.00001 0.00000 0.04753 0.04800 -0.81474 D50 -0.84765 -0.00118 0.00000 0.04943 0.04930 -0.79836 D51 1.08944 -0.00024 0.00000 0.07085 0.07058 1.16003 D52 -2.93816 -0.00094 0.00000 0.05246 0.05282 -2.88534 D53 -0.20103 -0.00018 0.00000 0.05844 0.05854 -0.14249 D54 1.96699 0.00075 0.00000 0.08112 0.08112 2.04811 D55 -2.30732 0.00109 0.00000 0.09110 0.09126 -2.21606 D56 -2.40015 -0.00055 0.00000 0.05854 0.05867 -2.34149 D57 -0.23213 0.00038 0.00000 0.08123 0.08124 -0.15089 D58 1.77675 0.00072 0.00000 0.09121 0.09139 1.86813 D59 1.84336 -0.00071 0.00000 0.05518 0.05526 1.89862 D60 -2.27180 0.00023 0.00000 0.07787 0.07783 -2.19397 D61 -0.26292 0.00057 0.00000 0.08784 0.08798 -0.17495 D62 0.16243 -0.00067 0.00000 -0.05487 -0.05505 0.10739 D63 -3.00192 -0.00037 0.00000 -0.04548 -0.04563 -3.04755 D64 1.88842 -0.00007 0.00000 0.03196 0.03160 1.92002 D65 -0.06077 0.00005 0.00000 0.02038 0.02037 -0.04040 D66 -2.71172 0.00081 0.00000 0.01968 0.01985 -2.69187 D67 -1.22762 -0.00043 0.00000 0.02130 0.02096 -1.20666 D68 3.10637 -0.00031 0.00000 0.00972 0.00973 3.11610 D69 0.45543 0.00045 0.00000 0.00901 0.00921 0.46464 D70 -0.19913 0.00100 0.00000 0.06771 0.06788 -0.13126 D71 2.94676 0.00081 0.00000 0.09004 0.09027 3.03703 D72 -1.77806 -0.00056 0.00000 -0.03661 -0.03625 -1.81430 D73 0.15960 -0.00108 0.00000 -0.05431 -0.05455 0.10505 D74 2.78121 -0.00102 0.00000 -0.02162 -0.02124 2.75998 D75 1.35872 -0.00035 0.00000 -0.06160 -0.06134 1.29738 D76 -2.98681 -0.00087 0.00000 -0.07930 -0.07964 -3.06645 D77 -0.36519 -0.00081 0.00000 -0.04661 -0.04633 -0.41152 D78 -0.02688 0.00024 0.00000 -0.06731 -0.06637 -0.09325 D79 1.80172 0.00182 0.00000 -0.01135 -0.01085 1.79087 D80 -1.87611 0.00103 0.00000 -0.01135 -0.01072 -1.88683 D81 -1.88805 -0.00092 0.00000 -0.03514 -0.03468 -1.92273 D82 -0.05945 0.00066 0.00000 0.02082 0.02083 -0.03862 D83 2.54591 -0.00013 0.00000 0.02082 0.02096 2.56687 D84 1.82845 -0.00090 0.00000 -0.07890 -0.07843 1.75002 D85 -2.62614 0.00068 0.00000 -0.02294 -0.02292 -2.64905 D86 -0.02078 -0.00010 0.00000 -0.02294 -0.02279 -0.04357 Item Value Threshold Converged? Maximum Force 0.012790 0.000450 NO RMS Force 0.001734 0.000300 NO Maximum Displacement 0.143702 0.001800 NO RMS Displacement 0.046170 0.001200 NO Predicted change in Energy=-2.199512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396803 0.321659 2.646617 2 6 0 0.215210 0.788114 2.097437 3 6 0 0.798831 -1.869750 1.868516 4 6 0 1.707434 -1.040702 2.515263 5 1 0 2.173807 1.020455 2.947954 6 1 0 1.074670 -2.889547 1.612197 7 1 0 0.034779 1.859314 2.044015 8 6 0 -0.683219 -1.599047 2.055655 9 1 0 -1.278105 -2.137847 1.312456 10 1 0 -0.939439 -2.037892 3.029226 11 6 0 -1.026333 -0.080833 2.072929 12 1 0 -1.681890 0.196501 1.244529 13 1 0 -1.602628 0.154957 2.976877 14 1 0 2.724660 -1.379725 2.698577 15 6 0 -0.055111 -1.462920 -0.943767 16 8 0 -0.943727 -0.408250 -1.185102 17 6 0 -0.344857 0.788131 -0.769042 18 6 0 0.915430 0.453016 -0.070805 19 6 0 1.111346 -0.923446 -0.205844 20 1 0 1.687844 1.203765 0.011613 21 1 0 2.062212 -1.429902 -0.284856 22 8 0 -0.297942 -2.585298 -1.302708 23 8 0 -0.868414 1.858461 -0.969508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383959 0.000000 3 C 2.401101 2.730799 0.000000 4 C 1.403485 2.397056 1.389663 0.000000 5 H 1.087592 2.147898 3.377726 2.157103 0.000000 6 H 3.389047 3.807798 1.087094 2.152707 4.275566 7 H 2.140706 1.087602 3.810577 3.380820 2.469055 8 C 2.892203 2.550972 1.518148 2.497641 3.977510 9 H 3.870954 3.377489 2.166735 3.400575 4.956351 10 H 3.342439 3.191826 2.096927 2.874801 4.364905 11 C 2.522440 1.515618 2.563832 2.930954 3.495626 12 H 3.385243 2.162510 3.288272 3.825305 4.294992 13 H 3.022159 2.116326 3.330902 3.549534 3.874453 14 H 2.158845 3.370198 2.153588 1.087791 2.475175 15 C 4.264227 3.793304 2.967097 3.905089 5.126472 16 O 4.548947 3.680963 3.807502 4.595797 5.370509 17 C 3.862344 2.920681 3.915235 4.282894 4.495965 18 C 2.762853 2.303014 3.028169 3.089695 3.319398 19 C 3.125429 3.006260 2.301332 2.788098 3.854091 20 H 2.793933 2.586905 3.699315 3.362481 2.981922 21 H 3.479119 3.742503 2.535076 2.849212 4.058049 22 O 5.188422 4.817076 3.430974 4.580853 6.097468 23 O 4.535342 3.424330 4.973293 5.213805 5.030295 6 7 8 9 10 6 H 0.000000 7 H 4.880525 0.000000 8 C 2.225359 3.532127 0.000000 9 H 2.488061 4.270379 1.093864 0.000000 10 H 2.605749 4.136176 1.098214 1.752707 0.000000 11 C 3.537706 2.211552 1.556599 2.207491 2.179939 12 H 4.154215 2.520134 2.208906 2.369987 2.954470 13 H 4.277766 2.540898 2.184146 2.851765 2.291538 14 H 2.486413 4.260902 3.474923 4.303278 3.737396 15 C 3.137614 4.469022 3.067504 2.653636 4.110633 16 O 4.249193 4.065282 3.462422 3.056323 4.518441 17 C 4.605504 3.033949 3.713761 3.710112 4.771454 18 C 3.745742 2.688064 3.359833 3.665731 4.388093 19 C 2.678091 3.736926 2.965009 3.080500 3.989159 20 H 4.437686 2.700560 4.201881 4.653538 5.149460 21 H 2.589327 4.511437 3.611647 3.769656 4.512505 22 O 3.236248 5.573673 3.521325 2.828430 4.413255 23 O 5.743201 3.145962 4.597855 4.620139 5.583591 11 12 13 14 15 11 C 0.000000 12 H 1.092207 0.000000 13 H 1.097650 1.734658 0.000000 14 H 4.018520 4.900656 4.599795 0.000000 15 C 3.457440 3.191979 4.514841 4.582654 0.000000 16 O 3.275484 2.610310 4.251285 5.429898 1.400075 17 C 3.048984 2.488403 4.001850 5.113308 2.276337 18 C 2.941264 2.922666 3.964571 3.781763 2.318367 19 C 3.236120 3.340663 4.319528 3.353601 1.481953 20 H 3.642248 3.726898 4.551922 3.869003 3.325936 21 H 4.113180 4.359186 5.155747 3.056506 2.217726 22 O 4.265890 4.017727 5.246527 5.157501 1.203136 23 O 3.611401 2.885448 4.360614 6.070493 3.419605 16 17 18 19 20 16 O 0.000000 17 C 1.401099 0.000000 18 C 2.332360 1.479243 0.000000 19 C 2.334030 2.316724 1.396877 0.000000 20 H 3.309967 2.216765 1.080296 2.214648 0.000000 21 H 3.299982 3.308789 2.215018 1.080225 2.676611 22 O 2.273852 3.415702 3.495885 2.439458 4.475241 23 O 2.278186 1.208266 2.442344 3.498805 2.815259 21 22 23 21 H 0.000000 22 O 2.818029 0.000000 23 O 4.457650 4.492600 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 2.264000 0.910817 -0.633209 2 6 0 1.305534 1.410372 0.231158 3 6 0 1.538295 -1.297702 -0.032311 4 6 0 2.374082 -0.480242 -0.783565 5 1 0 2.744044 1.566281 -1.356245 6 1 0 1.487493 -2.364173 -0.236839 7 1 0 1.093931 2.477165 0.238639 8 6 0 1.185544 -0.864455 1.379297 9 1 0 0.338643 -1.438350 1.766519 10 1 0 2.051131 -1.143156 1.995056 11 6 0 0.943050 0.668239 1.501961 12 1 0 -0.080683 0.893868 1.808521 13 1 0 1.571691 1.076277 2.303928 14 1 0 2.922391 -0.887196 -1.630344 15 6 0 -1.421903 -1.189899 -0.203388 16 8 0 -2.047996 -0.096966 0.407934 17 6 0 -1.567610 1.081628 -0.177919 18 6 0 -0.455244 0.724009 -1.085063 19 6 0 -0.386188 -0.670519 -1.127359 20 1 0 -0.186550 1.401976 -1.882060 21 1 0 -0.090243 -1.271289 -1.974932 22 8 0 -1.735028 -2.321809 0.057894 23 8 0 -2.033127 2.160663 0.102941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1953929 0.8501135 0.6566576 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.7649063026 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.98D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.007739 -0.004098 0.004606 Ang= -1.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.678669334 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0092 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 0.003242656 -0.001522460 0.002312423 2 6 -0.006390749 0.005207534 -0.001237522 3 6 -0.002069923 0.001484138 0.000503925 4 6 0.001215796 -0.002842143 -0.001072653 5 1 -0.000307133 0.000334006 0.000091820 6 1 0.000259316 -0.000061916 0.000663163 7 1 0.000676051 0.000365692 -0.000382756 8 6 0.000976797 -0.000917048 -0.000111079 9 1 0.000443769 0.000076859 -0.000151634 10 1 -0.001355278 -0.000372256 -0.000511736 11 6 0.002554748 -0.001142739 0.000548849 12 1 -0.000032305 0.000260524 -0.000591295 13 1 0.000832561 -0.000394086 0.000744723 14 1 0.000021070 0.000003922 0.000213879 15 6 0.000269135 -0.001448225 0.000118066 16 8 0.000672463 0.000911864 0.000191152 17 6 -0.004956969 0.008068430 -0.000013133 18 6 -0.000382585 -0.001008971 -0.003527374 19 6 0.000025226 0.000618417 -0.000808418 20 1 -0.000336903 0.000118795 0.000601431 21 1 -0.000125200 -0.000178249 0.000590632 22 8 0.000233754 0.001701356 0.000411639 23 8 0.004533701 -0.009263443 0.001415900 ------------------------------------------------------------------- Cartesian Forces: Max 0.009263443 RMS 0.002223222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010407149 RMS 0.001021567 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 24 25 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02879 0.00080 0.00260 0.00488 0.00885 Eigenvalues --- 0.01280 0.01358 0.01470 0.01873 0.02284 Eigenvalues --- 0.02355 0.02499 0.02821 0.03085 0.03351 Eigenvalues --- 0.03569 0.03639 0.03951 0.04004 0.04118 Eigenvalues --- 0.04170 0.04304 0.04704 0.04817 0.05785 Eigenvalues --- 0.06080 0.06230 0.06572 0.07701 0.08492 Eigenvalues --- 0.09212 0.10508 0.10711 0.11051 0.11113 Eigenvalues --- 0.12376 0.14310 0.16886 0.17763 0.20252 Eigenvalues --- 0.21230 0.21927 0.23231 0.24718 0.25407 Eigenvalues --- 0.27460 0.30227 0.32894 0.36338 0.38377 Eigenvalues --- 0.39032 0.39168 0.39223 0.39295 0.39416 Eigenvalues --- 0.39464 0.39602 0.39740 0.39954 0.51019 Eigenvalues --- 0.53833 0.63100 0.70237 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D5 D2 1 0.57877 0.56686 -0.14380 -0.13526 -0.13521 D31 D37 D83 D32 D11 1 0.13280 -0.13104 0.13034 0.12559 0.12075 RFO step: Lambda0=6.847928762D-05 Lambda=-1.24402381D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04829286 RMS(Int)= 0.00135820 Iteration 2 RMS(Cart)= 0.00157879 RMS(Int)= 0.00033025 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00033025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61530 0.00435 0.00000 0.02293 0.02304 2.63834 R2 2.65220 0.00185 0.00000 -0.00136 -0.00116 2.65105 R3 2.05525 0.00002 0.00000 0.00001 0.00001 2.05526 R4 2.05527 0.00027 0.00000 -0.00020 -0.00020 2.05507 R5 2.86410 -0.00118 0.00000 0.00153 0.00129 2.86539 R6 4.35207 0.00068 0.00000 -0.09321 -0.09320 4.25887 R7 2.62608 -0.00001 0.00000 0.00392 0.00401 2.63009 R8 2.05431 -0.00003 0.00000 0.00041 0.00041 2.05472 R9 2.86888 -0.00101 0.00000 -0.01708 -0.01704 2.85185 R10 4.34889 0.00057 0.00000 -0.00006 -0.00006 4.34883 R11 2.05563 0.00005 0.00000 -0.00038 -0.00038 2.05525 R12 2.06710 -0.00018 0.00000 -0.00079 -0.00079 2.06631 R13 2.07532 0.00001 0.00000 -0.00009 -0.00009 2.07523 R14 2.94155 0.00021 0.00000 0.00178 0.00155 2.94309 R15 2.06397 0.00054 0.00000 0.00257 0.00257 2.06654 R16 2.07426 0.00009 0.00000 0.00000 0.00000 2.07426 R17 2.64576 -0.00014 0.00000 0.00352 0.00356 2.64932 R18 2.80048 -0.00079 0.00000 -0.00989 -0.00989 2.79059 R19 2.27360 -0.00176 0.00000 -0.00321 -0.00321 2.27039 R20 2.64769 -0.00118 0.00000 -0.00946 -0.00943 2.63826 R21 2.79536 -0.00092 0.00000 0.00446 0.00443 2.79980 R22 2.28329 -0.01041 0.00000 -0.02138 -0.02138 2.26191 R23 2.63972 -0.00014 0.00000 0.00505 0.00505 2.64476 R24 2.04146 -0.00011 0.00000 -0.00002 -0.00002 2.04144 R25 2.04133 -0.00007 0.00000 -0.00083 -0.00083 2.04050 A1 2.07031 -0.00053 0.00000 -0.00150 -0.00185 2.06845 A2 2.09827 -0.00020 0.00000 -0.00392 -0.00376 2.09451 A3 2.08461 0.00068 0.00000 0.00686 0.00705 2.09166 A4 2.08644 0.00039 0.00000 0.00074 0.00057 2.08701 A5 2.10897 -0.00138 0.00000 -0.02730 -0.02794 2.08103 A6 1.63581 0.00043 0.00000 0.02072 0.02109 1.65690 A7 2.01306 0.00112 0.00000 0.01156 0.01161 2.02468 A8 1.71884 0.00023 0.00000 -0.00068 -0.00058 1.71826 A9 1.72179 -0.00103 0.00000 0.01565 0.01544 1.73723 A10 2.09842 -0.00079 0.00000 -0.01028 -0.01020 2.08822 A11 2.06523 0.00083 0.00000 0.02186 0.02131 2.08654 A12 1.65630 0.00053 0.00000 -0.00725 -0.00699 1.64931 A13 2.03090 -0.00007 0.00000 -0.00164 -0.00148 2.02943 A14 1.71000 0.00027 0.00000 0.00728 0.00745 1.71745 A15 1.74199 -0.00078 0.00000 -0.02278 -0.02289 1.71910 A16 2.06911 -0.00005 0.00000 0.00030 -0.00010 2.06901 A17 2.08717 -0.00008 0.00000 0.00209 0.00229 2.08946 A18 2.09892 0.00017 0.00000 0.00063 0.00078 2.09969 A19 1.93834 -0.00003 0.00000 -0.00534 -0.00459 1.93375 A20 1.83981 0.00067 0.00000 0.02422 0.02448 1.86429 A21 1.97193 -0.00045 0.00000 -0.00204 -0.00372 1.96822 A22 1.85314 -0.00035 0.00000 -0.01747 -0.01768 1.83546 A23 1.94774 0.00029 0.00000 -0.00183 -0.00167 1.94607 A24 1.90549 -0.00011 0.00000 0.00310 0.00376 1.90925 A25 1.95930 0.00170 0.00000 0.01496 0.01311 1.97241 A26 1.93731 -0.00107 0.00000 -0.00496 -0.00451 1.93280 A27 1.86880 -0.00028 0.00000 -0.01352 -0.01277 1.85602 A28 1.95147 -0.00038 0.00000 -0.00458 -0.00407 1.94740 A29 1.91175 -0.00071 0.00000 -0.00384 -0.00318 1.90857 A30 1.82859 0.00066 0.00000 0.01108 0.01076 1.83935 A31 1.88723 -0.00005 0.00000 -0.00194 -0.00204 1.88519 A32 2.12140 -0.00017 0.00000 -0.00310 -0.00307 2.11833 A33 2.27446 0.00021 0.00000 0.00492 0.00495 2.27940 A34 1.89733 0.00014 0.00000 0.00536 0.00534 1.90266 A35 1.88692 0.00000 0.00000 -0.00100 -0.00112 1.88580 A36 2.11991 -0.00017 0.00000 0.00239 0.00243 2.12234 A37 2.27598 0.00017 0.00000 -0.00117 -0.00112 2.27485 A38 1.72379 -0.00053 0.00000 -0.00155 -0.00107 1.72272 A39 1.85150 0.00005 0.00000 0.01632 0.01573 1.86723 A40 1.61526 -0.00014 0.00000 -0.00109 -0.00100 1.61425 A41 1.87244 0.00022 0.00000 -0.00184 -0.00200 1.87044 A42 2.08030 0.00006 0.00000 -0.00194 -0.00200 2.07830 A43 2.20419 0.00003 0.00000 -0.00353 -0.00339 2.20080 A44 1.76425 -0.00041 0.00000 -0.01332 -0.01323 1.75102 A45 1.87445 0.00054 0.00000 -0.00575 -0.00628 1.86817 A46 1.56347 -0.00023 0.00000 -0.00079 -0.00039 1.56308 A47 1.87177 -0.00028 0.00000 0.00241 0.00240 1.87418 A48 2.07802 0.00012 0.00000 0.00552 0.00541 2.08343 A49 2.20498 0.00021 0.00000 0.00227 0.00220 2.20718 D1 -2.96639 0.00014 0.00000 -0.00950 -0.00956 -2.97596 D2 0.59961 -0.00048 0.00000 0.02818 0.02757 0.62717 D3 -1.18728 0.00074 0.00000 0.00213 0.00247 -1.18482 D4 -0.08691 0.00006 0.00000 -0.00226 -0.00226 -0.08917 D5 -2.80410 -0.00056 0.00000 0.03542 0.03487 -2.76923 D6 1.69220 0.00066 0.00000 0.00937 0.00977 1.70197 D7 -0.02796 -0.00035 0.00000 0.00134 0.00130 -0.02666 D8 2.86245 -0.00017 0.00000 0.01471 0.01484 2.87729 D9 -2.90953 -0.00014 0.00000 -0.00420 -0.00434 -2.91387 D10 -0.01913 0.00005 0.00000 0.00917 0.00921 -0.00992 D11 -0.47499 0.00021 0.00000 -0.08877 -0.08876 -0.56375 D12 -2.67331 0.00024 0.00000 -0.09033 -0.08991 -2.76322 D13 1.62366 0.00016 0.00000 -0.09344 -0.09334 1.53032 D14 3.07417 -0.00025 0.00000 -0.05058 -0.05080 3.02336 D15 0.87585 -0.00022 0.00000 -0.05214 -0.05196 0.82389 D16 -1.11036 -0.00030 0.00000 -0.05526 -0.05538 -1.16575 D17 1.26395 -0.00028 0.00000 -0.06116 -0.06172 1.20223 D18 -0.93436 -0.00025 0.00000 -0.06272 -0.06287 -0.99723 D19 -2.92058 -0.00033 0.00000 -0.06584 -0.06630 -2.98688 D20 3.04018 -0.00072 0.00000 -0.04321 -0.04326 2.99692 D21 1.10400 -0.00077 0.00000 -0.04515 -0.04507 1.05892 D22 -1.14762 -0.00077 0.00000 -0.04563 -0.04565 -1.19327 D23 -1.13782 -0.00019 0.00000 -0.03817 -0.03817 -1.17600 D24 -3.07400 -0.00024 0.00000 -0.04011 -0.03999 -3.11399 D25 0.95756 -0.00024 0.00000 -0.04060 -0.04056 0.91700 D26 0.91141 0.00078 0.00000 -0.02244 -0.02229 0.88912 D27 -1.02477 0.00073 0.00000 -0.02438 -0.02411 -1.04888 D28 3.00680 0.00074 0.00000 -0.02487 -0.02468 2.98211 D29 2.97318 0.00018 0.00000 -0.01003 -0.00965 2.96353 D30 0.08452 0.00003 0.00000 -0.02371 -0.02350 0.06102 D31 -0.62397 0.00010 0.00000 0.01376 0.01416 -0.60981 D32 2.77055 -0.00004 0.00000 0.00008 0.00031 2.77086 D33 1.18966 -0.00030 0.00000 -0.01194 -0.01200 1.17765 D34 -1.69901 -0.00045 0.00000 -0.02562 -0.02586 -1.72486 D35 2.88776 0.00012 0.00000 -0.08431 -0.08444 2.80331 D36 -1.39577 0.00006 0.00000 -0.09407 -0.09404 -1.48981 D37 0.68374 0.00011 0.00000 -0.07593 -0.07564 0.60810 D38 -0.69198 -0.00015 0.00000 -0.06398 -0.06394 -0.75592 D39 1.30768 -0.00021 0.00000 -0.07374 -0.07354 1.23414 D40 -2.89600 -0.00016 0.00000 -0.05561 -0.05513 -2.95113 D41 1.12411 -0.00029 0.00000 -0.06869 -0.06837 1.05574 D42 3.12377 -0.00034 0.00000 -0.07845 -0.07796 3.04580 D43 -1.07991 -0.00030 0.00000 -0.06031 -0.05956 -1.13947 D44 -2.89063 -0.00054 0.00000 -0.03674 -0.03652 -2.92715 D45 -0.93225 -0.00083 0.00000 -0.04161 -0.04139 -0.97363 D46 1.30557 -0.00057 0.00000 -0.04085 -0.04065 1.26492 D47 1.27225 0.00010 0.00000 -0.02596 -0.02588 1.24636 D48 -3.05256 -0.00019 0.00000 -0.03084 -0.03075 -3.08331 D49 -0.81474 0.00007 0.00000 -0.03007 -0.03002 -0.84476 D50 -0.79836 0.00030 0.00000 -0.02045 -0.02054 -0.81890 D51 1.16003 0.00000 0.00000 -0.02532 -0.02541 1.13462 D52 -2.88534 0.00027 0.00000 -0.02456 -0.02468 -2.91002 D53 -0.14249 0.00035 0.00000 0.10933 0.10967 -0.03282 D54 2.04811 -0.00004 0.00000 0.11081 0.11071 2.15881 D55 -2.21606 0.00010 0.00000 0.11935 0.11955 -2.09650 D56 -2.34149 0.00051 0.00000 0.11963 0.12012 -2.22137 D57 -0.15089 0.00012 0.00000 0.12112 0.12115 -0.02974 D58 1.86813 0.00026 0.00000 0.12965 0.13000 1.99813 D59 1.89862 0.00084 0.00000 0.14024 0.14044 2.03906 D60 -2.19397 0.00044 0.00000 0.14173 0.14148 -2.05249 D61 -0.17495 0.00059 0.00000 0.15027 0.15032 -0.02463 D62 0.10739 -0.00002 0.00000 -0.00680 -0.00698 0.10041 D63 -3.04755 -0.00008 0.00000 -0.01561 -0.01581 -3.06336 D64 1.92002 0.00014 0.00000 -0.02167 -0.02212 1.89790 D65 -0.04040 -0.00019 0.00000 -0.01061 -0.01056 -0.05097 D66 -2.69187 -0.00034 0.00000 -0.02890 -0.02894 -2.72081 D67 -1.20666 0.00021 0.00000 -0.01174 -0.01210 -1.21876 D68 3.11610 -0.00012 0.00000 -0.00068 -0.00054 3.11556 D69 0.46464 -0.00026 0.00000 -0.01896 -0.01892 0.44572 D70 -0.13126 0.00023 0.00000 0.02134 0.02152 -0.10973 D71 3.03703 -0.00003 0.00000 0.01383 0.01406 3.05110 D72 -1.81430 -0.00026 0.00000 -0.04493 -0.04449 -1.85879 D73 0.10505 -0.00035 0.00000 -0.02836 -0.02842 0.07663 D74 2.75998 0.00020 0.00000 -0.04229 -0.04223 2.71775 D75 1.29738 0.00003 0.00000 -0.03644 -0.03607 1.26131 D76 -3.06645 -0.00006 0.00000 -0.01987 -0.02001 -3.08646 D77 -0.41152 0.00049 0.00000 -0.03380 -0.03382 -0.44533 D78 -0.09325 0.00019 0.00000 0.04399 0.04436 -0.04889 D79 1.79087 -0.00016 0.00000 0.02749 0.02776 1.81863 D80 -1.88683 -0.00004 0.00000 0.04868 0.04900 -1.83784 D81 -1.92273 0.00069 0.00000 0.03992 0.04004 -1.88270 D82 -0.03862 0.00034 0.00000 0.02342 0.02344 -0.01518 D83 2.56687 0.00045 0.00000 0.04461 0.04468 2.61154 D84 1.75002 0.00007 0.00000 0.05450 0.05455 1.80457 D85 -2.64905 -0.00028 0.00000 0.03800 0.03796 -2.61110 D86 -0.04357 -0.00017 0.00000 0.05919 0.05919 0.01562 Item Value Threshold Converged? Maximum Force 0.010407 0.000450 NO RMS Force 0.001022 0.000300 NO Maximum Displacement 0.203575 0.001800 NO RMS Displacement 0.048234 0.001200 NO Predicted change in Energy=-7.760795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417069 0.321629 2.636171 2 6 0 0.238766 0.807400 2.066207 3 6 0 0.781357 -1.865923 1.873516 4 6 0 1.701537 -1.047329 2.521771 5 1 0 2.198957 1.013219 2.941497 6 1 0 1.052418 -2.889562 1.626670 7 1 0 0.073917 1.880690 2.006899 8 6 0 -0.694193 -1.579485 2.008372 9 1 0 -1.258142 -2.060884 1.204729 10 1 0 -1.030503 -2.072202 2.930377 11 6 0 -1.007316 -0.056179 2.092297 12 1 0 -1.709558 0.253567 1.313322 13 1 0 -1.512702 0.159475 3.042514 14 1 0 2.705969 -1.408534 2.730338 15 6 0 -0.018264 -1.487695 -0.939412 16 8 0 -0.938675 -0.456781 -1.175108 17 6 0 -0.389104 0.751420 -0.742277 18 6 0 0.892917 0.454781 -0.061443 19 6 0 1.123825 -0.919033 -0.195808 20 1 0 1.648613 1.224789 -0.006429 21 1 0 2.086193 -1.405708 -0.249967 22 8 0 -0.233149 -2.612911 -1.301588 23 8 0 -0.948574 1.794470 -0.920418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396149 0.000000 3 C 2.402323 2.734628 0.000000 4 C 1.402874 2.405671 1.391784 0.000000 5 H 1.087597 2.156581 3.382252 2.160892 0.000000 6 H 3.385825 3.810873 1.087311 2.148577 4.274929 7 H 2.151909 1.087494 3.815150 3.389326 2.478260 8 C 2.909604 2.563391 1.509133 2.507248 3.995391 9 H 3.857739 3.348123 2.155190 3.394347 4.941458 10 H 3.436219 3.263425 2.107687 2.946416 4.466471 11 C 2.513201 1.516301 2.553896 2.916283 3.484959 12 H 3.395638 2.160910 3.318238 3.845548 4.301687 13 H 2.962257 2.107278 3.275897 3.472590 3.809920 14 H 2.159536 3.382089 2.155802 1.087591 2.483252 15 C 4.256599 3.790418 2.948731 3.889913 5.121728 16 O 4.547670 3.672961 3.773367 4.581089 5.380713 17 C 3.854983 2.878357 3.881087 4.273206 4.509633 18 C 2.751288 2.253697 3.023603 3.095674 3.321933 19 C 3.105695 2.980036 2.301301 2.781267 3.838253 20 H 2.802257 2.541201 3.720057 3.399575 3.006311 21 H 3.429463 3.698040 2.534477 2.821158 4.006166 22 O 5.180800 4.823201 3.415918 4.562031 6.088327 23 O 4.518280 3.362144 4.919065 5.191105 5.042984 6 7 8 9 10 6 H 0.000000 7 H 4.884398 0.000000 8 C 2.216450 3.544404 0.000000 9 H 2.490668 4.237199 1.093447 0.000000 10 H 2.589650 4.206888 1.098166 1.740634 0.000000 11 C 3.533747 2.219869 1.557417 2.206702 2.183406 12 H 4.195945 2.511844 2.207744 2.360561 2.912933 13 H 4.228603 2.559772 2.182519 2.893484 2.285930 14 H 2.479064 4.274349 3.480167 4.297350 3.800223 15 C 3.113900 4.476076 3.025679 2.542280 4.042468 16 O 4.211037 4.076062 3.384491 2.887703 4.412825 17 C 4.576751 3.007924 3.618324 3.529180 4.676818 18 C 3.749640 2.642350 3.307762 3.543842 4.363047 19 C 2.685053 3.713849 2.932541 2.989832 3.967866 20 H 4.466581 2.638819 4.172782 4.551019 5.164556 21 H 2.606201 4.465771 3.586201 3.705398 4.502510 22 O 3.209971 5.588633 3.498051 2.763507 4.340238 23 O 5.694891 3.101952 4.475052 4.413144 5.457700 11 12 13 14 15 11 C 0.000000 12 H 1.093567 0.000000 13 H 1.097649 1.742902 0.000000 14 H 4.003054 4.926194 4.511462 0.000000 15 C 3.495529 3.311688 4.560948 4.571081 0.000000 16 O 3.292588 2.700211 4.300885 5.426027 1.401960 17 C 3.011514 2.493380 3.992182 5.128737 2.278161 18 C 2.917287 2.950143 3.938116 3.814859 2.318252 19 C 3.243718 3.417678 4.312909 3.362309 1.476717 20 H 3.619322 3.736620 4.519387 3.942371 3.317605 21 H 4.108191 4.427730 5.122722 3.044068 2.216032 22 O 4.319105 4.151413 5.309859 5.132774 1.201440 23 O 3.536214 2.818347 4.323920 6.078071 3.411516 16 17 18 19 20 16 O 0.000000 17 C 1.396109 0.000000 18 C 2.329361 1.481589 0.000000 19 C 2.329509 2.319051 1.399549 0.000000 20 H 3.299628 2.217621 1.080285 2.215228 0.000000 21 H 3.302450 3.320041 2.218304 1.079786 2.677742 22 O 2.272149 3.414070 3.495242 2.435847 4.466140 23 O 2.265634 1.196952 2.433864 3.490415 2.811635 21 22 23 21 H 0.000000 22 O 2.818260 0.000000 23 O 4.460993 4.481309 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 2.293467 0.818519 -0.659990 2 6 0 1.322443 1.395476 0.160658 3 6 0 1.488446 -1.331731 0.046780 4 6 0 2.366050 -0.580742 -0.729679 5 1 0 2.809614 1.424810 -1.400848 6 1 0 1.411981 -2.404490 -0.113175 7 1 0 1.146253 2.467486 0.111709 8 6 0 1.085816 -0.829359 1.411694 9 1 0 0.166409 -1.315867 1.748781 10 1 0 1.861300 -1.162421 2.114304 11 6 0 0.965637 0.722258 1.471626 12 1 0 -0.025453 1.036062 1.810970 13 1 0 1.666971 1.112767 2.220269 14 1 0 2.931109 -1.052074 -1.530559 15 6 0 -1.444305 -1.168321 -0.212599 16 8 0 -2.045220 -0.052952 0.387690 17 6 0 -1.520881 1.108360 -0.182874 18 6 0 -0.421284 0.715636 -1.094884 19 6 0 -0.385682 -0.683221 -1.120722 20 1 0 -0.153159 1.374245 -1.908123 21 1 0 -0.073714 -1.302009 -1.948802 22 8 0 -1.791305 -2.286520 0.056991 23 8 0 -1.943419 2.192002 0.099746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1992838 0.8614254 0.6624390 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.2796335210 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.74D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 0.012374 0.004472 0.013619 Ang= 2.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679130315 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0091 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 -0.001085324 0.000020713 -0.000158332 2 6 0.001671283 -0.001694992 -0.000540543 3 6 0.002194498 0.000350301 -0.002138504 4 6 -0.000914194 0.001040105 0.001247211 5 1 0.000185759 -0.000143819 -0.000112954 6 1 0.000004289 -0.000178081 0.000337285 7 1 -0.000003921 -0.000039476 0.000060188 8 6 -0.002505276 0.000284024 0.000220146 9 1 0.000253411 -0.000129205 -0.000346388 10 1 0.000348531 0.000260799 0.000425625 11 6 -0.000106386 0.000980517 0.000639766 12 1 -0.000214490 0.000020418 0.000532424 13 1 -0.000077849 -0.000231387 0.000109398 14 1 0.000009657 -0.000049311 -0.000036592 15 6 -0.000045348 0.001243367 0.000306412 16 8 -0.001403131 -0.001637323 -0.000026139 17 6 0.005048189 -0.006187802 0.000394805 18 6 -0.000418998 -0.000262535 0.001028811 19 6 0.001254912 -0.000658292 0.000793119 20 1 -0.000059816 0.000182152 0.000070597 21 1 0.000144060 0.000209552 -0.000686229 22 8 -0.000097145 -0.001334511 -0.000834172 23 8 -0.004182711 0.007954786 -0.001285935 ------------------------------------------------------------------- Cartesian Forces: Max 0.007954786 RMS 0.001654076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009075552 RMS 0.000801166 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 17 22 23 25 26 28 31 32 33 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02879 0.00116 0.00161 0.00396 0.00890 Eigenvalues --- 0.01281 0.01308 0.01461 0.01797 0.02258 Eigenvalues --- 0.02357 0.02531 0.02853 0.03094 0.03360 Eigenvalues --- 0.03603 0.03656 0.03971 0.04005 0.04123 Eigenvalues --- 0.04208 0.04306 0.04706 0.04830 0.05776 Eigenvalues --- 0.06063 0.06242 0.06580 0.07692 0.08506 Eigenvalues --- 0.09235 0.10537 0.10742 0.11084 0.11119 Eigenvalues --- 0.12412 0.14439 0.16912 0.18000 0.20367 Eigenvalues --- 0.21254 0.22117 0.23329 0.24767 0.25468 Eigenvalues --- 0.27491 0.30339 0.33127 0.36436 0.38376 Eigenvalues --- 0.39033 0.39168 0.39223 0.39296 0.39422 Eigenvalues --- 0.39465 0.39602 0.39741 0.39963 0.51200 Eigenvalues --- 0.53893 0.63113 0.71000 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D5 D83 1 0.57312 0.56832 -0.15546 -0.14025 0.13065 D2 D31 D32 D11 D37 1 -0.12930 0.12740 0.12663 0.12334 -0.11744 RFO step: Lambda0=3.631374166D-05 Lambda=-4.00454901D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02829711 RMS(Int)= 0.00029570 Iteration 2 RMS(Cart)= 0.00039149 RMS(Int)= 0.00007662 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63834 -0.00121 0.00000 -0.00922 -0.00928 2.62906 R2 2.65105 -0.00107 0.00000 0.00158 0.00158 2.65263 R3 2.05526 0.00001 0.00000 0.00020 0.00020 2.05546 R4 2.05507 -0.00004 0.00000 -0.00004 -0.00004 2.05503 R5 2.86539 0.00005 0.00000 -0.00367 -0.00360 2.86180 R6 4.25887 0.00019 0.00000 0.06556 0.06550 4.32437 R7 2.63009 -0.00009 0.00000 -0.00154 -0.00149 2.62860 R8 2.05472 0.00009 0.00000 0.00030 0.00030 2.05502 R9 2.85185 0.00178 0.00000 0.01218 0.01217 2.86402 R10 4.34883 -0.00011 0.00000 -0.00603 -0.00602 4.34281 R11 2.05525 0.00002 0.00000 0.00023 0.00023 2.05548 R12 2.06631 0.00018 0.00000 0.00011 0.00011 2.06643 R13 2.07523 0.00013 0.00000 -0.00039 -0.00039 2.07484 R14 2.94309 -0.00010 0.00000 0.00181 0.00189 2.94498 R15 2.06654 -0.00023 0.00000 0.00010 0.00010 2.06665 R16 2.07426 0.00008 0.00000 0.00061 0.00061 2.07487 R17 2.64932 0.00022 0.00000 -0.00335 -0.00337 2.64595 R18 2.79059 0.00073 0.00000 0.00465 0.00466 2.79525 R19 2.27039 0.00152 0.00000 0.00186 0.00186 2.27225 R20 2.63826 0.00177 0.00000 0.00829 0.00826 2.64653 R21 2.79980 0.00058 0.00000 -0.00395 -0.00395 2.79585 R22 2.26191 0.00908 0.00000 0.01206 0.01206 2.27397 R23 2.64476 0.00028 0.00000 -0.00438 -0.00442 2.64034 R24 2.04144 0.00009 0.00000 -0.00019 -0.00019 2.04125 R25 2.04050 0.00007 0.00000 0.00052 0.00052 2.04102 A1 2.06845 0.00023 0.00000 0.00071 0.00059 2.06905 A2 2.09451 0.00014 0.00000 0.00373 0.00379 2.09830 A3 2.09166 -0.00038 0.00000 -0.00324 -0.00319 2.08847 A4 2.08701 -0.00011 0.00000 0.00184 0.00185 2.08886 A5 2.08103 0.00029 0.00000 0.00146 0.00138 2.08241 A6 1.65690 -0.00011 0.00000 -0.00256 -0.00260 1.65431 A7 2.02468 -0.00037 0.00000 0.00063 0.00065 2.02533 A8 1.71826 -0.00004 0.00000 -0.00232 -0.00223 1.71603 A9 1.73723 0.00056 0.00000 -0.00387 -0.00393 1.73330 A10 2.08822 0.00020 0.00000 -0.00026 -0.00032 2.08790 A11 2.08654 -0.00058 0.00000 -0.00282 -0.00290 2.08364 A12 1.64931 0.00010 0.00000 0.00582 0.00587 1.65517 A13 2.02943 0.00018 0.00000 -0.00229 -0.00222 2.02721 A14 1.71745 -0.00012 0.00000 0.00016 0.00022 1.71767 A15 1.71910 0.00052 0.00000 0.00680 0.00667 1.72577 A16 2.06901 0.00014 0.00000 0.00139 0.00138 2.07039 A17 2.08946 0.00000 0.00000 -0.00089 -0.00091 2.08855 A18 2.09969 -0.00019 0.00000 -0.00254 -0.00256 2.09714 A19 1.93375 -0.00010 0.00000 -0.00133 -0.00128 1.93247 A20 1.86429 -0.00005 0.00000 -0.00526 -0.00518 1.85911 A21 1.96822 -0.00025 0.00000 0.00015 -0.00007 1.96815 A22 1.83546 0.00019 0.00000 0.00453 0.00450 1.83996 A23 1.94607 0.00031 0.00000 0.00369 0.00376 1.94983 A24 1.90925 -0.00009 0.00000 -0.00192 -0.00187 1.90738 A25 1.97241 -0.00029 0.00000 -0.00127 -0.00140 1.97101 A26 1.93280 0.00023 0.00000 0.00100 0.00107 1.93387 A27 1.85602 0.00018 0.00000 0.00060 0.00061 1.85663 A28 1.94740 -0.00003 0.00000 0.00225 0.00225 1.94965 A29 1.90857 0.00009 0.00000 -0.00268 -0.00261 1.90596 A30 1.83935 -0.00016 0.00000 0.00001 -0.00001 1.83933 A31 1.88519 0.00026 0.00000 0.00114 0.00114 1.88633 A32 2.11833 -0.00015 0.00000 0.00150 0.00149 2.11982 A33 2.27940 -0.00010 0.00000 -0.00259 -0.00259 2.27681 A34 1.90266 -0.00037 0.00000 -0.00310 -0.00314 1.89953 A35 1.88580 -0.00007 0.00000 -0.00044 -0.00046 1.88534 A36 2.12234 0.00015 0.00000 -0.00120 -0.00119 2.12114 A37 2.27485 -0.00009 0.00000 0.00159 0.00159 2.27645 A38 1.72272 0.00035 0.00000 0.00635 0.00640 1.72913 A39 1.86723 0.00019 0.00000 0.00152 0.00121 1.86844 A40 1.61425 -0.00019 0.00000 -0.02413 -0.02393 1.59032 A41 1.87044 0.00004 0.00000 0.00282 0.00284 1.87328 A42 2.07830 -0.00009 0.00000 0.00306 0.00296 2.08126 A43 2.20080 -0.00011 0.00000 0.00442 0.00432 2.20512 A44 1.75102 0.00021 0.00000 -0.01397 -0.01380 1.73722 A45 1.86817 -0.00046 0.00000 -0.00280 -0.00314 1.86504 A46 1.56308 0.00039 0.00000 0.02111 0.02119 1.58427 A47 1.87418 0.00010 0.00000 -0.00144 -0.00151 1.87266 A48 2.08343 -0.00011 0.00000 -0.00100 -0.00098 2.08246 A49 2.20718 -0.00007 0.00000 -0.00125 -0.00121 2.20597 D1 -2.97596 -0.00002 0.00000 0.00490 0.00492 -2.97103 D2 0.62717 0.00050 0.00000 -0.00467 -0.00469 0.62248 D3 -1.18482 -0.00015 0.00000 0.00105 0.00114 -1.18367 D4 -0.08917 -0.00007 0.00000 0.00972 0.00972 -0.07945 D5 -2.76923 0.00045 0.00000 0.00015 0.00011 -2.76912 D6 1.70197 -0.00020 0.00000 0.00586 0.00594 1.70791 D7 -0.02666 0.00037 0.00000 0.02362 0.02362 -0.00304 D8 2.87729 0.00012 0.00000 0.01373 0.01370 2.89099 D9 -2.91387 0.00034 0.00000 0.01777 0.01781 -2.89606 D10 -0.00992 0.00010 0.00000 0.00788 0.00789 -0.00203 D11 -0.56375 -0.00051 0.00000 -0.02439 -0.02439 -0.58814 D12 -2.76322 -0.00044 0.00000 -0.02721 -0.02718 -2.79039 D13 1.53032 -0.00046 0.00000 -0.02804 -0.02802 1.50230 D14 3.02336 -0.00007 0.00000 -0.03393 -0.03397 2.98940 D15 0.82389 0.00001 0.00000 -0.03675 -0.03675 0.78714 D16 -1.16575 -0.00001 0.00000 -0.03758 -0.03759 -1.20334 D17 1.20223 -0.00022 0.00000 -0.02933 -0.02944 1.17279 D18 -0.99723 -0.00015 0.00000 -0.03215 -0.03223 -1.02946 D19 -2.98688 -0.00017 0.00000 -0.03298 -0.03307 -3.01995 D20 2.99692 0.00014 0.00000 -0.02668 -0.02671 2.97022 D21 1.05892 -0.00009 0.00000 -0.03262 -0.03262 1.02630 D22 -1.19327 0.00006 0.00000 -0.02755 -0.02763 -1.22090 D23 -1.17600 0.00000 0.00000 -0.02581 -0.02580 -1.20179 D24 -3.11399 -0.00023 0.00000 -0.03175 -0.03171 3.13748 D25 0.91700 -0.00008 0.00000 -0.02668 -0.02673 0.89027 D26 0.88912 -0.00024 0.00000 -0.02679 -0.02672 0.86240 D27 -1.04888 -0.00048 0.00000 -0.03272 -0.03264 -1.08152 D28 2.98211 -0.00033 0.00000 -0.02765 -0.02765 2.95446 D29 2.96353 0.00001 0.00000 0.00614 0.00612 2.96965 D30 0.06102 0.00023 0.00000 0.01585 0.01586 0.07688 D31 -0.60981 -0.00049 0.00000 -0.00832 -0.00828 -0.61809 D32 2.77086 -0.00027 0.00000 0.00140 0.00146 2.77232 D33 1.17765 0.00005 0.00000 0.00252 0.00240 1.18005 D34 -1.72486 0.00027 0.00000 0.01223 0.01214 -1.71272 D35 2.80331 0.00025 0.00000 -0.01823 -0.01828 2.78503 D36 -1.48981 0.00041 0.00000 -0.01644 -0.01646 -1.50627 D37 0.60810 0.00012 0.00000 -0.02221 -0.02222 0.58588 D38 -0.75592 -0.00022 0.00000 -0.03172 -0.03173 -0.78765 D39 1.23414 -0.00007 0.00000 -0.02993 -0.02991 1.20424 D40 -2.95113 -0.00036 0.00000 -0.03570 -0.03566 -2.98680 D41 1.05574 -0.00003 0.00000 -0.02846 -0.02846 1.02728 D42 3.04580 0.00012 0.00000 -0.02667 -0.02664 3.01917 D43 -1.13947 -0.00017 0.00000 -0.03244 -0.03240 -1.17187 D44 -2.92715 0.00018 0.00000 -0.02179 -0.02189 -2.94904 D45 -0.97363 0.00022 0.00000 -0.02990 -0.03000 -1.00363 D46 1.26492 0.00019 0.00000 -0.02377 -0.02377 1.24114 D47 1.24636 -0.00002 0.00000 -0.02283 -0.02290 1.22346 D48 -3.08331 0.00002 0.00000 -0.03094 -0.03101 -3.11431 D49 -0.84476 -0.00001 0.00000 -0.02481 -0.02478 -0.86954 D50 -0.81890 -0.00030 0.00000 -0.02217 -0.02231 -0.84121 D51 1.13462 -0.00026 0.00000 -0.03028 -0.03042 1.10420 D52 -2.91002 -0.00029 0.00000 -0.02416 -0.02419 -2.93421 D53 -0.03282 0.00010 0.00000 0.03343 0.03338 0.00057 D54 2.15881 0.00016 0.00000 0.03559 0.03553 2.19435 D55 -2.09650 0.00000 0.00000 0.03527 0.03524 -2.06127 D56 -2.22137 0.00018 0.00000 0.03215 0.03215 -2.18922 D57 -0.02974 0.00024 0.00000 0.03431 0.03430 0.00457 D58 1.99813 0.00009 0.00000 0.03399 0.03401 2.03214 D59 2.03906 -0.00018 0.00000 0.02563 0.02560 2.06466 D60 -2.05249 -0.00012 0.00000 0.02778 0.02775 -2.02474 D61 -0.02463 -0.00028 0.00000 0.02746 0.02745 0.00282 D62 0.10041 0.00020 0.00000 0.01299 0.01292 0.11332 D63 -3.06336 0.00030 0.00000 0.01489 0.01479 -3.04857 D64 1.89790 -0.00036 0.00000 -0.02427 -0.02446 1.87343 D65 -0.05097 0.00003 0.00000 -0.01502 -0.01499 -0.06596 D66 -2.72081 0.00020 0.00000 -0.00791 -0.00793 -2.72874 D67 -1.21876 -0.00047 0.00000 -0.02648 -0.02664 -1.24541 D68 3.11556 -0.00008 0.00000 -0.01724 -0.01717 3.09838 D69 0.44572 0.00009 0.00000 -0.01012 -0.01012 0.43560 D70 -0.10973 -0.00036 0.00000 -0.00645 -0.00639 -0.11612 D71 3.05110 -0.00015 0.00000 -0.00399 -0.00390 3.04719 D72 -1.85879 0.00005 0.00000 -0.00781 -0.00759 -1.86638 D73 0.07663 0.00040 0.00000 -0.00289 -0.00294 0.07369 D74 2.71775 0.00009 0.00000 0.01596 0.01596 2.73371 D75 1.26131 -0.00019 0.00000 -0.01061 -0.01041 1.25089 D76 -3.08646 0.00017 0.00000 -0.00569 -0.00577 -3.09222 D77 -0.44533 -0.00014 0.00000 0.01316 0.01313 -0.43221 D78 -0.04889 0.00012 0.00000 0.03693 0.03681 -0.01209 D79 1.81863 0.00020 0.00000 0.01940 0.01935 1.83798 D80 -1.83784 0.00001 0.00000 0.01171 0.01172 -1.82612 D81 -1.88270 -0.00037 0.00000 0.02807 0.02799 -1.85471 D82 -0.01518 -0.00028 0.00000 0.01054 0.01053 -0.00464 D83 2.61154 -0.00048 0.00000 0.00285 0.00290 2.61444 D84 1.80457 -0.00004 0.00000 0.00807 0.00791 1.81248 D85 -2.61110 0.00004 0.00000 -0.00946 -0.00954 -2.62064 D86 0.01562 -0.00015 0.00000 -0.01715 -0.01717 -0.00155 Item Value Threshold Converged? Maximum Force 0.009076 0.000450 NO RMS Force 0.000801 0.000300 NO Maximum Displacement 0.112019 0.001800 NO RMS Displacement 0.028304 0.001200 NO Predicted change in Energy=-1.925218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421651 0.319448 2.642556 2 6 0 0.246204 0.816666 2.088803 3 6 0 0.770338 -1.857898 1.860863 4 6 0 1.691083 -1.053020 2.523639 5 1 0 2.214873 0.999475 2.944977 6 1 0 1.031411 -2.885084 1.617303 7 1 0 0.092305 1.891454 2.027582 8 6 0 -0.709474 -1.557855 1.991607 9 1 0 -1.270201 -2.010551 1.169168 10 1 0 -1.053590 -2.073108 2.898035 11 6 0 -1.006557 -0.033569 2.121846 12 1 0 -1.725133 0.304179 1.369793 13 1 0 -1.486227 0.159419 3.090462 14 1 0 2.691398 -1.425379 2.733002 15 6 0 0.010566 -1.510649 -0.949427 16 8 0 -0.935186 -0.503495 -1.176777 17 6 0 -0.403956 0.720168 -0.750405 18 6 0 0.885640 0.449743 -0.077548 19 6 0 1.141840 -0.918024 -0.203102 20 1 0 1.623510 1.236166 -0.015230 21 1 0 2.113949 -1.385580 -0.257240 22 8 0 -0.173871 -2.639741 -1.319497 23 8 0 -0.989212 1.756451 -0.928182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391239 0.000000 3 C 2.403349 2.734952 0.000000 4 C 1.403711 2.402599 1.390997 0.000000 5 H 1.087702 2.154556 3.380320 2.159773 0.000000 6 H 3.387101 3.813373 1.087470 2.147806 4.272364 7 H 2.148617 1.087475 3.813811 3.387047 2.478413 8 C 2.913708 2.561467 1.515573 2.510097 4.000082 9 H 3.853030 3.337419 2.159987 3.394210 4.935534 10 H 3.452015 3.270338 2.109206 2.951944 4.486181 11 C 2.508377 1.514398 2.560008 2.911697 3.481715 12 H 3.394468 2.160044 3.338128 3.852776 4.299801 13 H 2.946520 2.106326 3.267042 3.447693 3.798026 14 H 2.159828 3.379457 2.153642 1.087711 2.480307 15 C 4.271154 3.834418 2.931819 3.885325 5.130894 16 O 4.562809 3.715175 3.737710 4.570815 5.400986 17 C 3.873707 2.914296 3.852805 4.272324 4.537855 18 C 2.775474 2.288359 3.015947 3.110179 3.347346 19 C 3.115671 3.010671 2.298114 2.784782 3.839089 20 H 2.818678 2.549492 3.717641 3.419181 3.027963 21 H 3.434417 3.720522 2.552398 2.832438 3.994105 22 O 5.196187 4.872343 3.408445 4.556910 6.093909 23 O 4.541742 3.392882 4.892679 5.195400 5.083359 6 7 8 9 10 6 H 0.000000 7 H 4.885238 0.000000 8 C 2.220882 3.541451 0.000000 9 H 2.502609 4.221249 1.093505 0.000000 10 H 2.578140 4.217643 1.097959 1.743506 0.000000 11 C 3.541047 2.218580 1.558418 2.210330 2.182751 12 H 4.222699 2.501042 2.210291 2.367528 2.904821 13 H 4.216360 2.573212 2.181709 2.906339 2.282187 14 H 2.476102 4.272502 3.483267 4.299101 3.804172 15 C 3.085336 4.521456 3.028261 2.525612 4.031346 16 O 4.164895 4.130307 3.346831 2.808365 4.368271 17 C 4.545785 3.055388 3.577898 3.448474 4.640638 18 C 3.743640 2.671981 3.294881 3.500714 4.356545 19 C 2.682423 3.737731 2.941682 2.982396 3.971294 20 H 4.472185 2.635730 4.156532 4.507498 5.158029 21 H 2.633308 4.477322 3.613684 3.725279 4.523467 22 O 3.183974 5.639638 3.524309 2.791285 4.345405 23 O 5.666238 3.150310 4.425838 4.320664 5.413834 11 12 13 14 15 11 C 0.000000 12 H 1.093622 0.000000 13 H 1.097973 1.743196 0.000000 14 H 3.998189 4.935125 4.482400 0.000000 15 C 3.556546 3.418338 4.620629 4.555701 0.000000 16 O 3.332692 2.785925 4.353439 5.411871 1.400176 17 C 3.030028 2.532548 4.029641 5.130176 2.277714 18 C 2.941315 2.988666 3.968164 3.830931 2.317124 19 C 3.286830 3.491033 4.349158 3.358459 1.479183 20 H 3.618918 3.741698 4.524949 3.972025 3.319533 21 H 4.150367 4.499009 5.153193 3.045748 2.217878 22 O 4.396401 4.278476 5.385658 5.109520 1.202422 23 O 3.536544 2.816268 4.352819 6.088941 3.416716 16 17 18 19 20 16 O 0.000000 17 C 1.400482 0.000000 18 C 2.330745 1.479501 0.000000 19 C 2.331075 2.317908 1.397207 0.000000 20 H 3.304926 2.217510 1.080183 2.215363 0.000000 21 H 3.304670 3.319222 2.215727 1.080064 2.678181 22 O 2.272337 3.415523 3.494269 2.437569 4.467029 23 O 2.274220 1.203334 2.438470 3.495703 2.816113 21 22 23 21 H 0.000000 22 O 2.816990 0.000000 23 O 4.466781 4.488253 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 2.326613 0.724955 -0.693347 2 6 0 1.395838 1.371608 0.113525 3 6 0 1.427505 -1.363026 0.086413 4 6 0 2.341189 -0.678600 -0.708329 5 1 0 2.861403 1.277042 -1.462955 6 1 0 1.313050 -2.438158 -0.030131 7 1 0 1.258474 2.446495 0.022148 8 6 0 1.043121 -0.792890 1.437025 9 1 0 0.091656 -1.211111 1.776967 10 1 0 1.793136 -1.153731 2.153115 11 6 0 1.025936 0.765370 1.451078 12 1 0 0.066959 1.156147 1.802740 13 1 0 1.770379 1.128265 2.171950 14 1 0 2.885559 -1.202994 -1.490496 15 6 0 -1.482262 -1.142915 -0.197076 16 8 0 -2.041553 -0.007990 0.402619 17 6 0 -1.492654 1.134771 -0.192492 18 6 0 -0.417136 0.700763 -1.111090 19 6 0 -0.413395 -0.696427 -1.116942 20 1 0 -0.129705 1.345118 -1.929005 21 1 0 -0.124019 -1.333034 -1.940065 22 8 0 -1.863540 -2.249835 0.077104 23 8 0 -1.884335 2.238364 0.084420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1952966 0.8572217 0.6601384 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9573314463 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.74D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 0.011805 -0.001686 0.014470 Ang= 2.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679299493 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0092 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 0.000003974 -0.000058355 0.000071352 2 6 0.000000075 0.000125854 0.000271116 3 6 -0.000527834 0.000061447 0.000228280 4 6 -0.000137180 -0.000217056 0.000029789 5 1 0.000028043 0.000021436 -0.000170242 6 1 -0.000064159 0.000009497 -0.000023561 7 1 0.000081725 0.000013333 0.000004331 8 6 0.000682557 -0.000008968 -0.000273678 9 1 -0.000060415 0.000004792 0.000052840 10 1 0.000071005 0.000079287 0.000024465 11 6 -0.000263116 -0.000081700 -0.000008569 12 1 0.000016504 -0.000094691 -0.000008004 13 1 0.000008965 -0.000005670 -0.000012768 14 1 0.000037422 0.000061235 -0.000056389 15 6 -0.000024186 -0.000407561 -0.000066454 16 8 -0.000101274 0.000489126 0.000295561 17 6 -0.001084661 0.001214173 -0.000199978 18 6 0.000101080 0.000360357 -0.000264182 19 6 0.000166519 -0.000004295 -0.000091157 20 1 -0.000082613 0.000021166 0.000030197 21 1 -0.000022081 -0.000080031 0.000093752 22 8 0.000136979 0.000364277 -0.000032558 23 8 0.001032670 -0.001867652 0.000105858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001867652 RMS 0.000368721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002127252 RMS 0.000187691 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 16 17 22 23 26 28 30 31 32 33 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02709 0.00106 0.00273 0.00306 0.01075 Eigenvalues --- 0.01279 0.01300 0.01501 0.01812 0.02240 Eigenvalues --- 0.02338 0.02525 0.02821 0.03084 0.03343 Eigenvalues --- 0.03594 0.03632 0.03973 0.04005 0.04102 Eigenvalues --- 0.04230 0.04306 0.04698 0.04835 0.05791 Eigenvalues --- 0.06062 0.06243 0.06584 0.07680 0.08528 Eigenvalues --- 0.09234 0.10525 0.10749 0.11097 0.11103 Eigenvalues --- 0.12425 0.14458 0.16916 0.18072 0.20361 Eigenvalues --- 0.21255 0.22314 0.23381 0.24839 0.25513 Eigenvalues --- 0.27506 0.30360 0.33222 0.36500 0.38376 Eigenvalues --- 0.39033 0.39168 0.39223 0.39296 0.39425 Eigenvalues --- 0.39465 0.39603 0.39741 0.39969 0.51277 Eigenvalues --- 0.53973 0.63128 0.72099 Eigenvectors required to have negative eigenvalues: R6 R10 D85 D5 D83 1 0.57603 0.56872 -0.15828 -0.13715 0.12815 D2 D31 D32 D37 D11 1 -0.12740 0.12718 0.12624 -0.12309 0.11574 RFO step: Lambda0=1.440355041D-06 Lambda=-3.14509889D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01037720 RMS(Int)= 0.00003958 Iteration 2 RMS(Cart)= 0.00005054 RMS(Int)= 0.00001228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62906 -0.00001 0.00000 -0.00063 -0.00063 2.62843 R2 2.65263 0.00007 0.00000 -0.00038 -0.00039 2.65224 R3 2.05546 -0.00001 0.00000 0.00000 0.00000 2.05546 R4 2.05503 0.00000 0.00000 -0.00009 -0.00009 2.05494 R5 2.86180 0.00014 0.00000 -0.00019 -0.00019 2.86161 R6 4.32437 0.00009 0.00000 0.01292 0.01292 4.33729 R7 2.62860 -0.00010 0.00000 0.00155 0.00154 2.63014 R8 2.05502 -0.00002 0.00000 0.00001 0.00001 2.05503 R9 2.86402 -0.00055 0.00000 -0.00336 -0.00335 2.86067 R10 4.34281 0.00005 0.00000 -0.02425 -0.02425 4.31855 R11 2.05548 0.00000 0.00000 -0.00001 -0.00001 2.05547 R12 2.06643 -0.00001 0.00000 0.00001 0.00001 2.06644 R13 2.07484 -0.00004 0.00000 -0.00019 -0.00019 2.07465 R14 2.94498 -0.00005 0.00000 0.00014 0.00016 2.94515 R15 2.06665 -0.00003 0.00000 -0.00006 -0.00006 2.06659 R16 2.07487 -0.00002 0.00000 0.00004 0.00004 2.07491 R17 2.64595 0.00009 0.00000 -0.00038 -0.00038 2.64557 R18 2.79525 -0.00001 0.00000 0.00137 0.00136 2.79661 R19 2.27225 -0.00035 0.00000 -0.00088 -0.00088 2.27137 R20 2.64653 -0.00045 0.00000 -0.00092 -0.00092 2.64561 R21 2.79585 -0.00005 0.00000 -0.00039 -0.00038 2.79547 R22 2.27397 -0.00213 0.00000 -0.00407 -0.00407 2.26990 R23 2.64034 0.00010 0.00000 0.00151 0.00150 2.64184 R24 2.04125 -0.00004 0.00000 -0.00029 -0.00029 2.04096 R25 2.04102 0.00001 0.00000 0.00026 0.00026 2.04128 A1 2.06905 -0.00002 0.00000 0.00025 0.00025 2.06930 A2 2.09830 -0.00004 0.00000 -0.00050 -0.00050 2.09780 A3 2.08847 0.00005 0.00000 -0.00027 -0.00027 2.08820 A4 2.08886 0.00002 0.00000 -0.00051 -0.00052 2.08834 A5 2.08241 -0.00006 0.00000 -0.00031 -0.00032 2.08209 A6 1.65431 -0.00004 0.00000 -0.00152 -0.00151 1.65280 A7 2.02533 0.00006 0.00000 0.00221 0.00222 2.02755 A8 1.71603 -0.00003 0.00000 -0.00003 -0.00002 1.71601 A9 1.73330 0.00002 0.00000 -0.00167 -0.00169 1.73161 A10 2.08790 0.00001 0.00000 0.00005 0.00004 2.08794 A11 2.08364 0.00002 0.00000 -0.00082 -0.00083 2.08281 A12 1.65517 -0.00005 0.00000 0.00136 0.00136 1.65653 A13 2.02721 -0.00002 0.00000 -0.00191 -0.00190 2.02530 A14 1.71767 -0.00001 0.00000 0.00023 0.00025 1.71792 A15 1.72577 0.00004 0.00000 0.00464 0.00463 1.73040 A16 2.07039 0.00001 0.00000 -0.00081 -0.00082 2.06957 A17 2.08855 -0.00004 0.00000 -0.00053 -0.00054 2.08801 A18 2.09714 0.00002 0.00000 0.00012 0.00012 2.09726 A19 1.93247 0.00000 0.00000 0.00161 0.00161 1.93408 A20 1.85911 -0.00009 0.00000 -0.00090 -0.00090 1.85820 A21 1.96815 0.00019 0.00000 0.00182 0.00182 1.96997 A22 1.83996 0.00004 0.00000 -0.00036 -0.00036 1.83959 A23 1.94983 -0.00008 0.00000 -0.00160 -0.00161 1.94822 A24 1.90738 -0.00008 0.00000 -0.00073 -0.00072 1.90666 A25 1.97101 -0.00011 0.00000 -0.00183 -0.00185 1.96916 A26 1.93387 0.00009 0.00000 0.00135 0.00136 1.93523 A27 1.85663 0.00002 0.00000 -0.00009 -0.00008 1.85655 A28 1.94965 -0.00003 0.00000 -0.00106 -0.00105 1.94860 A29 1.90596 0.00004 0.00000 0.00087 0.00088 1.90684 A30 1.83933 0.00000 0.00000 0.00101 0.00101 1.84034 A31 1.88633 -0.00002 0.00000 -0.00039 -0.00041 1.88592 A32 2.11982 0.00002 0.00000 0.00101 0.00102 2.12085 A33 2.27681 0.00000 0.00000 -0.00063 -0.00061 2.27620 A34 1.89953 -0.00001 0.00000 -0.00010 -0.00012 1.89941 A35 1.88534 0.00016 0.00000 0.00058 0.00057 1.88591 A36 2.12114 -0.00021 0.00000 -0.00140 -0.00140 2.11974 A37 2.27645 0.00005 0.00000 0.00090 0.00090 2.27735 A38 1.72913 0.00004 0.00000 0.00292 0.00294 1.73207 A39 1.86844 -0.00005 0.00000 -0.00318 -0.00322 1.86522 A40 1.59032 0.00000 0.00000 -0.00427 -0.00426 1.58607 A41 1.87328 -0.00009 0.00000 -0.00031 -0.00033 1.87295 A42 2.08126 0.00005 0.00000 0.00148 0.00148 2.08274 A43 2.20512 0.00005 0.00000 0.00160 0.00160 2.20672 A44 1.73722 0.00000 0.00000 -0.00436 -0.00434 1.73288 A45 1.86504 0.00002 0.00000 0.00346 0.00342 1.86845 A46 1.58427 -0.00001 0.00000 0.00682 0.00684 1.59111 A47 1.87266 -0.00006 0.00000 -0.00079 -0.00080 1.87186 A48 2.08246 0.00000 0.00000 -0.00226 -0.00226 2.08020 A49 2.20597 0.00006 0.00000 -0.00062 -0.00064 2.20533 D1 -2.97103 -0.00001 0.00000 0.00212 0.00212 -2.96891 D2 0.62248 -0.00008 0.00000 -0.00186 -0.00186 0.62062 D3 -1.18367 -0.00006 0.00000 0.00106 0.00108 -1.18259 D4 -0.07945 -0.00003 0.00000 -0.00021 -0.00021 -0.07966 D5 -2.76912 -0.00010 0.00000 -0.00419 -0.00419 -2.77331 D6 1.70791 -0.00009 0.00000 -0.00127 -0.00125 1.70666 D7 -0.00304 0.00002 0.00000 0.00795 0.00795 0.00491 D8 2.89099 -0.00001 0.00000 0.00251 0.00251 2.89350 D9 -2.89606 0.00005 0.00000 0.01029 0.01030 -2.88576 D10 -0.00203 0.00003 0.00000 0.00486 0.00486 0.00283 D11 -0.58814 0.00003 0.00000 -0.00684 -0.00684 -0.59498 D12 -2.79039 0.00008 0.00000 -0.00508 -0.00508 -2.79547 D13 1.50230 0.00003 0.00000 -0.00689 -0.00688 1.49542 D14 2.98940 -0.00003 0.00000 -0.01002 -0.01002 2.97938 D15 0.78714 0.00002 0.00000 -0.00826 -0.00826 0.77888 D16 -1.20334 -0.00003 0.00000 -0.01007 -0.01007 -1.21341 D17 1.17279 -0.00002 0.00000 -0.00972 -0.00972 1.16307 D18 -1.02946 0.00002 0.00000 -0.00796 -0.00796 -1.03742 D19 -3.01995 -0.00003 0.00000 -0.00977 -0.00977 -3.02972 D20 2.97022 -0.00011 0.00000 -0.01246 -0.01245 2.95776 D21 1.02630 -0.00001 0.00000 -0.01233 -0.01230 1.01400 D22 -1.22090 -0.00005 0.00000 -0.01145 -0.01145 -1.23235 D23 -1.20179 -0.00010 0.00000 -0.01332 -0.01332 -1.21511 D24 3.13748 -0.00001 0.00000 -0.01319 -0.01317 3.12431 D25 0.89027 -0.00004 0.00000 -0.01231 -0.01231 0.87796 D26 0.86240 -0.00004 0.00000 -0.01145 -0.01143 0.85096 D27 -1.08152 0.00005 0.00000 -0.01132 -0.01129 -1.09280 D28 2.95446 0.00002 0.00000 -0.01044 -0.01043 2.94403 D29 2.96965 0.00000 0.00000 0.00235 0.00234 2.97199 D30 0.07688 0.00003 0.00000 0.00791 0.00791 0.08479 D31 -0.61809 0.00001 0.00000 -0.00480 -0.00480 -0.62290 D32 2.77232 0.00005 0.00000 0.00076 0.00077 2.77308 D33 1.18005 0.00004 0.00000 0.00125 0.00123 1.18128 D34 -1.71272 0.00007 0.00000 0.00681 0.00680 -1.70592 D35 2.78503 0.00001 0.00000 -0.00334 -0.00335 2.78168 D36 -1.50627 0.00001 0.00000 -0.00347 -0.00348 -1.50975 D37 0.58588 -0.00003 0.00000 -0.00389 -0.00390 0.58198 D38 -0.78765 0.00003 0.00000 -0.00978 -0.00977 -0.79742 D39 1.20424 0.00003 0.00000 -0.00990 -0.00990 1.19434 D40 -2.98680 -0.00001 0.00000 -0.01032 -0.01032 -2.99712 D41 1.02728 0.00004 0.00000 -0.00752 -0.00751 1.01977 D42 3.01917 0.00004 0.00000 -0.00765 -0.00764 3.01153 D43 -1.17187 0.00000 0.00000 -0.00807 -0.00806 -1.17993 D44 -2.94904 -0.00001 0.00000 -0.01136 -0.01137 -2.96041 D45 -1.00363 -0.00007 0.00000 -0.01289 -0.01292 -1.01656 D46 1.24114 -0.00001 0.00000 -0.00995 -0.00994 1.23120 D47 1.22346 -0.00001 0.00000 -0.01176 -0.01176 1.21171 D48 -3.11431 -0.00007 0.00000 -0.01329 -0.01332 -3.12763 D49 -0.86954 -0.00001 0.00000 -0.01034 -0.01033 -0.87987 D50 -0.84121 0.00000 0.00000 -0.01100 -0.01101 -0.85221 D51 1.10420 -0.00005 0.00000 -0.01253 -0.01257 1.09164 D52 -2.93421 0.00001 0.00000 -0.00958 -0.00958 -2.94379 D53 0.00057 0.00002 0.00000 0.00867 0.00867 0.00924 D54 2.19435 0.00004 0.00000 0.00818 0.00818 2.20253 D55 -2.06127 0.00004 0.00000 0.00934 0.00934 -2.05192 D56 -2.18922 -0.00006 0.00000 0.00636 0.00636 -2.18285 D57 0.00457 -0.00004 0.00000 0.00587 0.00588 0.01044 D58 2.03214 -0.00004 0.00000 0.00703 0.00703 2.03917 D59 2.06466 -0.00002 0.00000 0.00819 0.00819 2.07285 D60 -2.02474 0.00000 0.00000 0.00771 0.00771 -2.01704 D61 0.00282 0.00000 0.00000 0.00886 0.00886 0.01169 D62 0.11332 0.00007 0.00000 0.01053 0.01052 0.12384 D63 -3.04857 0.00008 0.00000 0.01062 0.01061 -3.03796 D64 1.87343 -0.00005 0.00000 -0.01006 -0.01010 1.86334 D65 -0.06596 -0.00005 0.00000 -0.01186 -0.01185 -0.07781 D66 -2.72874 -0.00007 0.00000 -0.00515 -0.00515 -2.73389 D67 -1.24541 -0.00007 0.00000 -0.01020 -0.01023 -1.25564 D68 3.09838 -0.00007 0.00000 -0.01200 -0.01198 3.08640 D69 0.43560 -0.00008 0.00000 -0.00528 -0.00528 0.43032 D70 -0.11612 -0.00005 0.00000 -0.00538 -0.00537 -0.12149 D71 3.04719 -0.00009 0.00000 -0.00865 -0.00863 3.03856 D72 -1.86638 0.00008 0.00000 0.00018 0.00021 -1.86617 D73 0.07369 0.00001 0.00000 -0.00222 -0.00223 0.07146 D74 2.73371 0.00004 0.00000 0.00313 0.00313 2.73684 D75 1.25089 0.00011 0.00000 0.00379 0.00382 1.25472 D76 -3.09222 0.00005 0.00000 0.00140 0.00139 -3.09084 D77 -0.43221 0.00007 0.00000 0.00675 0.00675 -0.42546 D78 -0.01209 0.00004 0.00000 0.01407 0.01409 0.00200 D79 1.83798 0.00003 0.00000 0.01028 0.01029 1.84827 D80 -1.82612 0.00001 0.00000 0.00237 0.00238 -1.82373 D81 -1.85471 0.00005 0.00000 0.01223 0.01223 -1.84248 D82 -0.00464 0.00004 0.00000 0.00844 0.00844 0.00379 D83 2.61444 0.00003 0.00000 0.00052 0.00053 2.61497 D84 1.81248 0.00002 0.00000 0.00649 0.00649 1.81897 D85 -2.62064 0.00001 0.00000 0.00270 0.00269 -2.61795 D86 -0.00155 0.00000 0.00000 -0.00522 -0.00522 -0.00677 Item Value Threshold Converged? Maximum Force 0.002127 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.045579 0.001800 NO RMS Displacement 0.010375 0.001200 NO Predicted change in Energy=-1.511084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424044 0.317332 2.643909 2 6 0 0.248805 0.820387 2.095855 3 6 0 0.764439 -1.853751 1.851998 4 6 0 1.687520 -1.055780 2.521554 5 1 0 2.221867 0.993741 2.942313 6 1 0 1.020059 -2.882105 1.607567 7 1 0 0.100535 1.895979 2.035681 8 6 0 -0.712582 -1.549470 1.983959 9 1 0 -1.275656 -1.990891 1.156999 10 1 0 -1.058897 -2.072922 2.884712 11 6 0 -1.006445 -0.025932 2.130288 12 1 0 -1.729492 0.318778 1.385762 13 1 0 -1.478385 0.159883 3.104114 14 1 0 2.686742 -1.432242 2.728760 15 6 0 0.021576 -1.518493 -0.947990 16 8 0 -0.934253 -0.520096 -1.170524 17 6 0 -0.410749 0.708367 -0.750035 18 6 0 0.882069 0.450237 -0.078976 19 6 0 1.146463 -0.917420 -0.197355 20 1 0 1.613951 1.242136 -0.018052 21 1 0 2.121702 -1.378815 -0.250829 22 8 0 -0.149752 -2.647283 -1.323731 23 8 0 -1.002201 1.737575 -0.933750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390904 0.000000 3 C 2.403290 2.734293 0.000000 4 C 1.403506 2.402316 1.391812 0.000000 5 H 1.087701 2.153953 3.379510 2.159421 0.000000 6 H 3.387271 3.813359 1.087474 2.148567 4.271775 7 H 2.147962 1.087429 3.812477 3.386366 2.477108 8 C 2.913015 2.559885 1.513800 2.508631 3.999669 9 H 3.850607 3.332975 2.159587 3.393649 4.932346 10 H 3.454895 3.271639 2.106915 2.951147 4.491230 11 C 2.507771 1.514297 2.560156 2.910519 3.481539 12 H 3.395250 2.160903 3.340202 3.854271 4.300193 13 H 2.942902 2.106191 3.263860 3.440955 3.796494 14 H 2.159310 3.379119 2.154444 1.087705 2.479336 15 C 4.270704 3.845386 2.916192 3.876495 5.127090 16 O 4.562099 3.723675 3.714812 4.559835 5.400761 17 C 3.877915 2.923465 3.836155 4.268283 4.543735 18 C 2.779479 2.295196 3.008464 3.111205 3.349424 19 C 3.110378 3.014064 2.285280 2.775672 3.829692 20 H 2.824422 2.551489 3.715275 3.425700 3.032328 21 H 3.426828 3.721714 2.547470 2.824707 3.979347 22 O 5.196917 4.886426 3.398631 4.549139 6.089397 23 O 4.550099 3.403639 4.876375 5.193896 5.096250 6 7 8 9 10 6 H 0.000000 7 H 4.884556 0.000000 8 C 2.218024 3.540474 0.000000 9 H 2.503514 4.215892 1.093512 0.000000 10 H 2.570591 4.221056 1.097858 1.743189 0.000000 11 C 3.540858 2.219932 1.558504 2.209260 2.182218 12 H 4.225503 2.501791 2.209592 2.364925 2.901168 13 H 4.211362 2.578482 2.182451 2.908297 2.282439 14 H 2.477298 4.271520 3.481935 4.299200 3.803236 15 C 3.063867 4.535102 3.022627 2.517329 4.020500 16 O 4.137175 4.145836 3.325584 2.774375 4.344162 17 C 4.527360 3.071164 3.558603 3.416261 4.622451 18 C 3.737375 2.678197 3.285946 3.484611 4.349383 19 C 2.670900 3.741073 2.934905 2.975445 3.962063 20 H 4.472662 2.633583 4.148960 4.492553 5.153617 21 H 2.631944 4.476328 3.613386 3.728090 4.519913 22 O 3.164824 5.655928 3.530267 2.802237 4.343666 23 O 5.647059 3.171536 4.404722 4.283395 5.394790 11 12 13 14 15 11 C 0.000000 12 H 1.093591 0.000000 13 H 1.097995 1.743857 0.000000 14 H 3.996937 4.936885 4.474823 0.000000 15 C 3.572165 3.447927 4.635341 4.541920 0.000000 16 O 3.338378 2.805479 4.362452 5.398892 1.399974 17 C 3.031552 2.540175 4.036725 5.126273 2.277059 18 C 2.945177 2.997163 3.973426 3.831965 2.317657 19 C 3.293582 3.507928 4.353173 3.346588 1.479903 20 H 3.617988 3.741910 4.525675 3.980974 3.319867 21 H 4.157560 4.515743 5.155954 3.033162 2.217222 22 O 4.419915 4.316763 5.408444 5.093595 1.201957 23 O 3.535294 2.814618 4.361217 6.088516 3.413254 16 17 18 19 20 16 O 0.000000 17 C 1.399996 0.000000 18 C 2.330675 1.479300 0.000000 19 C 2.331159 2.318091 1.398000 0.000000 20 H 3.305601 2.218134 1.080031 2.216839 0.000000 21 H 3.304860 3.319464 2.216225 1.080201 2.679809 22 O 2.272408 3.414327 3.494094 2.437483 4.465761 23 O 2.271070 1.201181 2.436874 3.494000 2.815710 21 22 23 21 H 0.000000 22 O 2.814184 0.000000 23 O 4.465091 4.483942 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 2.336315 0.691847 -0.702763 2 6 0 1.418626 1.363690 0.097917 3 6 0 1.401215 -1.370545 0.102179 4 6 0 2.329637 -0.711636 -0.698454 5 1 0 2.874906 1.224900 -1.483064 6 1 0 1.271822 -2.445634 0.001984 7 1 0 1.296370 2.438846 -0.009762 8 6 0 1.025872 -0.778158 1.443741 9 1 0 0.064605 -1.170788 1.786634 10 1 0 1.766015 -1.148048 2.165310 11 6 0 1.042728 0.780255 1.443799 12 1 0 0.093890 1.193934 1.796669 13 1 0 1.799130 1.134134 2.156693 14 1 0 2.865366 -1.254402 -1.474020 15 6 0 -1.490402 -1.134332 -0.192651 16 8 0 -2.035196 0.006934 0.407882 17 6 0 -1.481706 1.142709 -0.195155 18 6 0 -0.412339 0.698052 -1.115515 19 6 0 -0.415045 -0.699940 -1.111902 20 1 0 -0.121267 1.336825 -1.936316 21 1 0 -0.131667 -1.342961 -1.932302 22 8 0 -1.885144 -2.236575 0.079266 23 8 0 -1.868231 2.247333 0.075477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1962814 0.8579479 0.6608678 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2890030514 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.004066 -0.000034 0.004583 Ang= 0.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679302804 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0092 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 0.000202146 -0.000220553 -0.000013341 2 6 -0.000095706 0.000214220 -0.000183641 3 6 0.000337165 0.000016171 0.000176967 4 6 0.000068490 -0.000055510 -0.000081944 5 1 -0.000011289 -0.000004949 0.000055096 6 1 0.000080975 0.000025325 -0.000079682 7 1 -0.000045086 0.000011689 0.000029346 8 6 -0.000523314 0.000117257 0.000057022 9 1 -0.000034967 -0.000100870 0.000118015 10 1 -0.000026186 0.000043032 0.000058139 11 6 0.000037821 -0.000058781 -0.000028087 12 1 0.000104284 0.000060144 -0.000044362 13 1 -0.000063266 -0.000068766 -0.000033039 14 1 -0.000009081 -0.000013015 -0.000002704 15 6 0.000071939 0.000290447 0.000136570 16 8 -0.000028317 -0.000442192 -0.000106234 17 6 0.000879728 -0.001074672 0.000258837 18 6 -0.000169287 -0.000157182 0.000241259 19 6 0.000048028 0.000070014 -0.000208098 20 1 0.000003984 0.000026797 -0.000071207 21 1 -0.000003376 0.000031376 0.000023391 22 8 -0.000045103 -0.000228041 -0.000107374 23 8 -0.000779584 0.001518061 -0.000194930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518061 RMS 0.000299980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001714082 RMS 0.000152543 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 14 16 17 22 23 26 28 30 31 32 33 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02675 0.00063 0.00266 0.00406 0.01031 Eigenvalues --- 0.01273 0.01277 0.01489 0.01812 0.02226 Eigenvalues --- 0.02342 0.02512 0.02779 0.03071 0.03328 Eigenvalues --- 0.03593 0.03614 0.03984 0.04011 0.04109 Eigenvalues --- 0.04231 0.04309 0.04684 0.04848 0.05821 Eigenvalues --- 0.06038 0.06225 0.06581 0.07670 0.08534 Eigenvalues --- 0.09238 0.10520 0.10769 0.11094 0.11127 Eigenvalues --- 0.12433 0.14461 0.16935 0.18106 0.20360 Eigenvalues --- 0.21253 0.22366 0.23410 0.24858 0.25541 Eigenvalues --- 0.27557 0.30361 0.33242 0.36522 0.38377 Eigenvalues --- 0.39034 0.39168 0.39223 0.39296 0.39425 Eigenvalues --- 0.39465 0.39605 0.39742 0.39971 0.51307 Eigenvalues --- 0.53993 0.63159 0.73066 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D83 D5 1 0.57668 0.56511 -0.15594 0.13479 -0.13140 D31 D32 D2 D37 D11 1 0.13124 0.12744 -0.12078 -0.11923 0.11738 RFO step: Lambda0=1.340094650D-07 Lambda=-1.74875251D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00799176 RMS(Int)= 0.00003915 Iteration 2 RMS(Cart)= 0.00004861 RMS(Int)= 0.00000806 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62843 0.00024 0.00000 0.00068 0.00067 2.62910 R2 2.65224 -0.00007 0.00000 -0.00010 -0.00010 2.65214 R3 2.05546 0.00000 0.00000 -0.00001 -0.00001 2.05545 R4 2.05494 0.00002 0.00000 0.00009 0.00009 2.05503 R5 2.86161 0.00004 0.00000 0.00033 0.00033 2.86194 R6 4.33729 -0.00009 0.00000 -0.01051 -0.01051 4.32678 R7 2.63014 -0.00009 0.00000 -0.00062 -0.00062 2.62953 R8 2.05503 0.00001 0.00000 -0.00007 -0.00007 2.05496 R9 2.86067 0.00050 0.00000 0.00042 0.00042 2.86109 R10 4.31855 0.00013 0.00000 0.01077 0.01077 4.32932 R11 2.05547 -0.00001 0.00000 0.00000 0.00000 2.05546 R12 2.06644 -0.00003 0.00000 0.00009 0.00009 2.06653 R13 2.07465 0.00003 0.00000 0.00016 0.00016 2.07481 R14 2.94515 -0.00005 0.00000 -0.00005 -0.00003 2.94511 R15 2.06659 -0.00002 0.00000 -0.00018 -0.00018 2.06641 R16 2.07491 -0.00001 0.00000 -0.00013 -0.00013 2.07478 R17 2.64557 -0.00007 0.00000 0.00074 0.00073 2.64630 R18 2.79661 -0.00005 0.00000 -0.00075 -0.00075 2.79586 R19 2.27137 0.00025 0.00000 0.00022 0.00022 2.27159 R20 2.64561 0.00037 0.00000 -0.00042 -0.00043 2.64518 R21 2.79547 -0.00002 0.00000 0.00069 0.00069 2.79617 R22 2.26990 0.00171 0.00000 0.00084 0.00084 2.27074 R23 2.64184 0.00000 0.00000 -0.00011 -0.00011 2.64172 R24 2.04096 0.00002 0.00000 0.00018 0.00018 2.04115 R25 2.04128 -0.00002 0.00000 -0.00018 -0.00018 2.04111 A1 2.06930 0.00002 0.00000 0.00022 0.00021 2.06951 A2 2.09780 0.00000 0.00000 -0.00035 -0.00035 2.09745 A3 2.08820 -0.00001 0.00000 -0.00010 -0.00010 2.08810 A4 2.08834 0.00004 0.00000 -0.00101 -0.00102 2.08733 A5 2.08209 -0.00001 0.00000 0.00101 0.00099 2.08309 A6 1.65280 -0.00003 0.00000 0.00219 0.00220 1.65500 A7 2.02755 -0.00003 0.00000 -0.00104 -0.00102 2.02653 A8 1.71601 0.00001 0.00000 0.00103 0.00104 1.71704 A9 1.73161 0.00002 0.00000 -0.00085 -0.00086 1.73075 A10 2.08794 -0.00008 0.00000 0.00098 0.00098 2.08892 A11 2.08281 0.00006 0.00000 -0.00121 -0.00123 2.08158 A12 1.65653 -0.00002 0.00000 -0.00182 -0.00181 1.65471 A13 2.02530 0.00003 0.00000 0.00145 0.00146 2.02677 A14 1.71792 0.00000 0.00000 -0.00188 -0.00188 1.71604 A15 1.73040 0.00000 0.00000 0.00093 0.00091 1.73131 A16 2.06957 0.00000 0.00000 -0.00015 -0.00016 2.06941 A17 2.08801 0.00001 0.00000 0.00027 0.00027 2.08828 A18 2.09726 -0.00001 0.00000 0.00049 0.00049 2.09775 A19 1.93408 0.00002 0.00000 0.00040 0.00041 1.93449 A20 1.85820 0.00009 0.00000 -0.00150 -0.00149 1.85671 A21 1.96997 -0.00013 0.00000 0.00008 0.00004 1.97000 A22 1.83959 -0.00005 0.00000 0.00088 0.00087 1.84047 A23 1.94822 0.00007 0.00000 0.00083 0.00084 1.94907 A24 1.90666 0.00001 0.00000 -0.00078 -0.00077 1.90589 A25 1.96916 0.00009 0.00000 -0.00007 -0.00011 1.96905 A26 1.93523 -0.00011 0.00000 -0.00067 -0.00066 1.93457 A27 1.85655 0.00004 0.00000 0.00143 0.00144 1.85798 A28 1.94860 0.00005 0.00000 0.00006 0.00008 1.94868 A29 1.90684 -0.00010 0.00000 0.00010 0.00011 1.90695 A30 1.84034 0.00002 0.00000 -0.00081 -0.00081 1.83953 A31 1.88592 0.00004 0.00000 -0.00011 -0.00011 1.88582 A32 2.12085 -0.00004 0.00000 -0.00037 -0.00037 2.12047 A33 2.27620 0.00000 0.00000 0.00051 0.00051 2.27671 A34 1.89941 -0.00003 0.00000 0.00001 0.00000 1.89941 A35 1.88591 -0.00010 0.00000 0.00013 0.00014 1.88605 A36 2.11974 0.00017 0.00000 0.00046 0.00046 2.12020 A37 2.27735 -0.00007 0.00000 -0.00063 -0.00063 2.27672 A38 1.73207 0.00000 0.00000 -0.00022 -0.00021 1.73186 A39 1.86522 0.00004 0.00000 0.00097 0.00096 1.86618 A40 1.58607 -0.00001 0.00000 0.00429 0.00430 1.59036 A41 1.87295 0.00005 0.00000 -0.00057 -0.00057 1.87238 A42 2.08274 -0.00004 0.00000 -0.00131 -0.00132 2.08141 A43 2.20672 -0.00003 0.00000 -0.00096 -0.00096 2.20576 A44 1.73288 0.00002 0.00000 0.00101 0.00102 1.73390 A45 1.86845 -0.00003 0.00000 -0.00093 -0.00094 1.86751 A46 1.59111 0.00001 0.00000 -0.00469 -0.00468 1.58642 A47 1.87186 0.00003 0.00000 0.00073 0.00072 1.87258 A48 2.08020 -0.00002 0.00000 0.00106 0.00105 2.08125 A49 2.20533 -0.00001 0.00000 0.00093 0.00093 2.20626 D1 -2.96891 -0.00001 0.00000 -0.00100 -0.00100 -2.96991 D2 0.62062 0.00000 0.00000 0.00185 0.00184 0.62247 D3 -1.18259 0.00000 0.00000 0.00132 0.00132 -1.18127 D4 -0.07966 0.00001 0.00000 -0.00206 -0.00206 -0.08172 D5 -2.77331 0.00001 0.00000 0.00079 0.00079 -2.77252 D6 1.70666 0.00001 0.00000 0.00026 0.00026 1.70692 D7 0.00491 -0.00003 0.00000 -0.00769 -0.00769 -0.00277 D8 2.89350 -0.00001 0.00000 -0.00498 -0.00498 2.88852 D9 -2.88576 -0.00005 0.00000 -0.00659 -0.00659 -2.89235 D10 0.00283 -0.00003 0.00000 -0.00389 -0.00389 -0.00106 D11 -0.59498 0.00006 0.00000 0.01090 0.01090 -0.58408 D12 -2.79547 0.00002 0.00000 0.01141 0.01141 -2.78406 D13 1.49542 0.00002 0.00000 0.01191 0.01191 1.50733 D14 2.97938 0.00005 0.00000 0.01367 0.01367 2.99305 D15 0.77888 0.00001 0.00000 0.01418 0.01418 0.79307 D16 -1.21341 0.00001 0.00000 0.01468 0.01468 -1.19873 D17 1.16307 0.00004 0.00000 0.01324 0.01325 1.17632 D18 -1.03742 -0.00001 0.00000 0.01375 0.01376 -1.02367 D19 -3.02972 -0.00001 0.00000 0.01425 0.01425 -3.01546 D20 2.95776 0.00002 0.00000 0.00453 0.00453 2.96230 D21 1.01400 -0.00005 0.00000 0.00495 0.00496 1.01896 D22 -1.23235 -0.00003 0.00000 0.00401 0.00401 -1.22834 D23 -1.21511 0.00005 0.00000 0.00416 0.00416 -1.21095 D24 3.12431 -0.00002 0.00000 0.00458 0.00459 3.12890 D25 0.87796 0.00000 0.00000 0.00364 0.00364 0.88160 D26 0.85096 0.00003 0.00000 0.00313 0.00315 0.85411 D27 -1.09280 -0.00004 0.00000 0.00355 0.00358 -1.08923 D28 2.94403 -0.00002 0.00000 0.00261 0.00262 2.94666 D29 2.97199 -0.00002 0.00000 -0.00204 -0.00204 2.96995 D30 0.08479 -0.00004 0.00000 -0.00473 -0.00473 0.08006 D31 -0.62290 0.00002 0.00000 0.00132 0.00133 -0.62157 D32 2.77308 0.00000 0.00000 -0.00137 -0.00136 2.77172 D33 1.18128 0.00002 0.00000 0.00104 0.00104 1.18232 D34 -1.70592 -0.00001 0.00000 -0.00165 -0.00165 -1.70757 D35 2.78168 0.00004 0.00000 0.01284 0.01283 2.79451 D36 -1.50975 0.00004 0.00000 0.01325 0.01325 -1.49650 D37 0.58198 0.00003 0.00000 0.01135 0.01135 0.59333 D38 -0.79742 0.00005 0.00000 0.01599 0.01599 -0.78143 D39 1.19434 0.00005 0.00000 0.01640 0.01641 1.21075 D40 -2.99712 0.00004 0.00000 0.01451 0.01451 -2.98261 D41 1.01977 0.00005 0.00000 0.01476 0.01475 1.03453 D42 3.01153 0.00005 0.00000 0.01517 0.01517 3.02670 D43 -1.17993 0.00004 0.00000 0.01327 0.01327 -1.16666 D44 -2.96041 -0.00008 0.00000 0.00428 0.00428 -2.95613 D45 -1.01656 -0.00005 0.00000 0.00519 0.00518 -1.01137 D46 1.23120 -0.00007 0.00000 0.00402 0.00402 1.23523 D47 1.21171 0.00000 0.00000 0.00403 0.00403 1.21573 D48 -3.12763 0.00003 0.00000 0.00494 0.00493 -3.12270 D49 -0.87987 0.00001 0.00000 0.00377 0.00377 -0.87610 D50 -0.85221 -0.00003 0.00000 0.00277 0.00276 -0.84946 D51 1.09164 0.00000 0.00000 0.00369 0.00366 1.09530 D52 -2.94379 -0.00001 0.00000 0.00251 0.00250 -2.94129 D53 0.00924 -0.00002 0.00000 -0.01595 -0.01594 -0.00671 D54 2.20253 -0.00006 0.00000 -0.01685 -0.01686 2.18568 D55 -2.05192 -0.00006 0.00000 -0.01775 -0.01774 -2.06967 D56 -2.18285 -0.00001 0.00000 -0.01720 -0.01720 -2.20006 D57 0.01044 -0.00004 0.00000 -0.01811 -0.01811 -0.00767 D58 2.03917 -0.00004 0.00000 -0.01901 -0.01900 2.02017 D59 2.07285 0.00001 0.00000 -0.01829 -0.01829 2.05456 D60 -2.01704 -0.00003 0.00000 -0.01920 -0.01921 -2.03624 D61 0.01169 -0.00003 0.00000 -0.02009 -0.02009 -0.00840 D62 0.12384 -0.00001 0.00000 -0.00280 -0.00280 0.12104 D63 -3.03796 0.00001 0.00000 -0.00138 -0.00138 -3.03934 D64 1.86334 -0.00001 0.00000 0.00465 0.00463 1.86797 D65 -0.07781 0.00001 0.00000 0.00504 0.00504 -0.07277 D66 -2.73389 0.00001 0.00000 0.00000 0.00000 -2.73389 D67 -1.25564 -0.00002 0.00000 0.00307 0.00306 -1.25258 D68 3.08640 0.00000 0.00000 0.00346 0.00346 3.08987 D69 0.43032 -0.00001 0.00000 -0.00158 -0.00158 0.42874 D70 -0.12149 0.00000 0.00000 -0.00038 -0.00037 -0.12187 D71 3.03856 0.00000 0.00000 0.00105 0.00105 3.03962 D72 -1.86617 -0.00005 0.00000 0.00278 0.00279 -1.86338 D73 0.07146 0.00001 0.00000 0.00358 0.00357 0.07504 D74 2.73684 -0.00003 0.00000 -0.00181 -0.00181 2.73503 D75 1.25472 -0.00004 0.00000 0.00120 0.00120 1.25592 D76 -3.09084 0.00002 0.00000 0.00200 0.00199 -3.08885 D77 -0.42546 -0.00002 0.00000 -0.00340 -0.00339 -0.42885 D78 0.00200 -0.00001 0.00000 -0.00626 -0.00626 -0.00426 D79 1.84827 0.00001 0.00000 -0.00520 -0.00521 1.84306 D80 -1.82373 0.00002 0.00000 0.00035 0.00035 -1.82339 D81 -1.84248 -0.00004 0.00000 -0.00618 -0.00617 -1.84865 D82 0.00379 -0.00002 0.00000 -0.00512 -0.00513 -0.00133 D83 2.61497 -0.00002 0.00000 0.00042 0.00043 2.61540 D84 1.81897 0.00000 0.00000 -0.00018 -0.00018 1.81879 D85 -2.61795 0.00002 0.00000 0.00087 0.00087 -2.61708 D86 -0.00677 0.00003 0.00000 0.00642 0.00642 -0.00034 Item Value Threshold Converged? Maximum Force 0.001714 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.035501 0.001800 NO RMS Displacement 0.007992 0.001200 NO Predicted change in Energy=-8.740187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422397 0.315852 2.644360 2 6 0 0.247884 0.817265 2.092354 3 6 0 0.766783 -1.856830 1.854858 4 6 0 1.689679 -1.056383 2.521026 5 1 0 2.217711 0.993803 2.945930 6 1 0 1.024317 -2.883910 1.607267 7 1 0 0.098006 1.892814 2.034614 8 6 0 -0.710384 -1.554403 1.991897 9 1 0 -1.277797 -2.007967 1.174464 10 1 0 -1.048266 -2.066978 2.902159 11 6 0 -1.007088 -0.029962 2.121991 12 1 0 -1.722397 0.307707 1.366976 13 1 0 -1.490327 0.163737 3.088638 14 1 0 2.690074 -1.430368 2.727053 15 6 0 0.016320 -1.513105 -0.948171 16 8 0 -0.935580 -0.510575 -1.171401 17 6 0 -0.407799 0.715436 -0.749853 18 6 0 0.883329 0.452005 -0.076796 19 6 0 1.144119 -0.915892 -0.199609 20 1 0 1.618081 1.241446 -0.016793 21 1 0 2.117655 -1.380716 -0.252513 22 8 0 -0.160067 -2.641353 -1.323573 23 8 0 -0.995289 1.747592 -0.932649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391261 0.000000 3 C 2.402850 2.734309 0.000000 4 C 1.403453 2.402726 1.391485 0.000000 5 H 1.087698 2.154060 3.379606 2.159311 0.000000 6 H 3.387109 3.812723 1.087437 2.148841 4.272338 7 H 2.147699 1.087475 3.813057 3.386411 2.476260 8 C 2.910724 2.559917 1.514023 2.507649 3.997158 9 H 3.853800 3.339485 2.160113 3.394798 4.936324 10 H 3.442168 3.264146 2.106040 2.943282 4.476260 11 C 2.508955 1.514472 2.560357 2.912958 3.482284 12 H 3.394334 2.160516 3.334556 3.851602 4.299799 13 H 2.950337 2.107382 3.271002 3.453016 3.802489 14 H 2.159427 3.379200 2.154446 1.087705 2.479444 15 C 4.269474 3.837843 2.922039 3.878666 5.127839 16 O 4.561038 3.716967 3.724068 4.563322 5.399890 17 C 3.876850 2.918636 3.844570 4.270528 4.541983 18 C 2.777376 2.289633 3.012572 3.110324 3.348282 19 C 3.111718 3.010011 2.290978 2.778350 3.833269 20 H 2.824314 2.550661 3.718481 3.424276 3.032921 21 H 3.428352 3.718275 2.548049 2.825044 3.984770 22 O 5.195551 4.878219 3.402493 4.551333 6.090718 23 O 4.548635 3.400240 4.885382 5.196076 5.092637 6 7 8 9 10 6 H 0.000000 7 H 4.884442 0.000000 8 C 2.219170 3.540992 0.000000 9 H 2.500864 4.224782 1.093560 0.000000 10 H 2.576766 4.212662 1.097941 1.743874 0.000000 11 C 3.540702 2.219444 1.558486 2.209886 2.181695 12 H 4.217653 2.504431 2.209558 2.365813 2.906951 13 H 4.219722 2.573611 2.182466 2.902676 2.281728 14 H 2.478195 4.271045 3.481228 4.299785 3.796198 15 C 3.070086 4.528130 3.028828 2.534798 4.033008 16 O 4.146675 4.138008 3.338673 2.803992 4.362221 17 C 4.534564 3.065178 3.572243 3.446275 4.635646 18 C 3.739556 2.674082 3.293187 3.505364 4.353218 19 C 2.674369 3.738306 2.941016 2.991050 3.968944 20 H 4.473108 2.634991 4.156123 4.512636 5.155129 21 H 2.629404 4.475034 3.614602 3.736148 4.521722 22 O 3.170398 5.648247 3.532230 2.809036 4.356101 23 O 5.655157 3.165602 4.420103 4.315548 5.409205 11 12 13 14 15 11 C 0.000000 12 H 1.093496 0.000000 13 H 1.097928 1.743188 0.000000 14 H 3.999531 4.933620 4.488615 0.000000 15 C 3.559911 3.420291 4.623592 4.545665 0.000000 16 O 3.329043 2.780651 4.348605 5.402714 1.400361 17 C 3.026921 2.524950 4.026196 5.127394 2.277191 18 C 2.939495 2.982467 3.967029 3.830042 2.317899 19 C 3.286699 3.488308 4.349537 3.349628 1.479506 20 H 3.616958 3.734364 4.524087 3.976990 3.319737 21 H 4.150521 4.496611 5.154237 3.034459 2.217448 22 O 4.405533 4.286826 5.394972 5.098761 1.202075 23 O 3.534213 2.808955 4.350219 6.088904 3.414050 16 17 18 19 20 16 O 0.000000 17 C 1.399770 0.000000 18 C 2.330912 1.479668 0.000000 19 C 2.331053 2.317855 1.397940 0.000000 20 H 3.305130 2.217714 1.080129 2.216341 0.000000 21 H 3.305109 3.319506 2.216597 1.080108 2.679715 22 O 2.272617 3.414463 3.494566 2.437502 4.466051 23 O 2.271538 1.201626 2.437261 3.494075 2.815081 21 22 23 21 H 0.000000 22 O 2.815031 0.000000 23 O 4.465347 4.484780 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 2.330540 0.711668 -0.697429 2 6 0 1.404032 1.369755 0.105137 3 6 0 1.416195 -1.364506 0.094508 4 6 0 2.335745 -0.691758 -0.704286 5 1 0 2.866719 1.255360 -1.472024 6 1 0 1.293273 -2.439490 -0.014209 7 1 0 1.274673 2.444878 0.005237 8 6 0 1.040954 -0.783403 1.441274 9 1 0 0.090782 -1.195896 1.791840 10 1 0 1.795758 -1.140925 2.153961 11 6 0 1.028734 0.775027 1.446433 12 1 0 0.069468 1.169821 1.792382 13 1 0 1.771559 1.140634 2.167535 14 1 0 2.875038 -1.224038 -1.484633 15 6 0 -1.482924 -1.141166 -0.194527 16 8 0 -2.036427 -0.004239 0.407172 17 6 0 -1.489890 1.136014 -0.193225 18 6 0 -0.415598 0.700168 -1.112656 19 6 0 -0.412188 -0.697767 -1.114234 20 1 0 -0.129750 1.342470 -1.932666 21 1 0 -0.123607 -1.337236 -1.935472 22 8 0 -1.869946 -2.246496 0.076478 23 8 0 -1.883315 2.238264 0.079111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961279 0.8577097 0.6606630 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2108614355 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002036 -0.000042 -0.003383 Ang= -0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679308396 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0092 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 0.000237230 -0.000163058 0.000001870 2 6 -0.000161096 0.000241951 -0.000001411 3 6 0.000239746 0.000147677 -0.000050125 4 6 -0.000012922 -0.000086030 -0.000021276 5 1 -0.000000778 0.000007886 -0.000012906 6 1 0.000035027 -0.000006939 0.000052869 7 1 -0.000045985 -0.000000354 -0.000054087 8 6 -0.000280251 0.000015017 0.000100317 9 1 0.000028589 0.000009254 -0.000005070 10 1 -0.000088985 -0.000030227 -0.000026213 11 6 0.000029685 -0.000076802 -0.000070851 12 1 -0.000004275 0.000065201 0.000027932 13 1 0.000032059 -0.000076930 0.000012236 14 1 0.000001785 0.000001131 0.000000735 15 6 0.000059867 0.000172724 0.000022612 16 8 -0.000026446 -0.000291887 -0.000015937 17 6 0.000476198 -0.000566241 0.000192016 18 6 -0.000081421 -0.000076388 -0.000002594 19 6 -0.000023566 -0.000061801 0.000041905 20 1 -0.000007915 0.000008548 0.000013509 21 1 0.000010181 0.000034470 -0.000045467 22 8 -0.000033884 -0.000081424 -0.000024077 23 8 -0.000382843 0.000814221 -0.000135988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814221 RMS 0.000168228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000906377 RMS 0.000083811 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 16 17 22 23 26 28 30 31 32 33 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02551 0.00139 0.00216 0.00505 0.01000 Eigenvalues --- 0.01264 0.01282 0.01491 0.01796 0.02244 Eigenvalues --- 0.02344 0.02525 0.02717 0.03070 0.03313 Eigenvalues --- 0.03610 0.03644 0.03993 0.04025 0.04134 Eigenvalues --- 0.04228 0.04318 0.04680 0.04852 0.05815 Eigenvalues --- 0.06037 0.06214 0.06582 0.07664 0.08541 Eigenvalues --- 0.09316 0.10533 0.10790 0.11101 0.11185 Eigenvalues --- 0.12465 0.14485 0.16964 0.18095 0.20360 Eigenvalues --- 0.21263 0.22437 0.23438 0.24892 0.25554 Eigenvalues --- 0.27616 0.30367 0.33232 0.36538 0.38377 Eigenvalues --- 0.39034 0.39168 0.39224 0.39296 0.39426 Eigenvalues --- 0.39465 0.39607 0.39742 0.39975 0.51296 Eigenvalues --- 0.53973 0.63198 0.73719 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D83 D31 1 0.58120 0.56931 -0.15512 0.13369 0.13022 D32 D5 D37 D2 D11 1 0.12813 -0.12716 -0.12229 -0.11523 0.10840 RFO step: Lambda0=1.170547853D-07 Lambda=-6.68279288D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00443280 RMS(Int)= 0.00000806 Iteration 2 RMS(Cart)= 0.00001032 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62910 0.00022 0.00000 0.00020 0.00020 2.62931 R2 2.65214 -0.00003 0.00000 0.00010 0.00009 2.65224 R3 2.05545 0.00000 0.00000 0.00001 0.00001 2.05546 R4 2.05503 0.00001 0.00000 -0.00005 -0.00005 2.05498 R5 2.86194 0.00005 0.00000 -0.00018 -0.00017 2.86176 R6 4.32678 -0.00003 0.00000 0.00785 0.00785 4.33463 R7 2.62953 -0.00007 0.00000 0.00013 0.00013 2.62965 R8 2.05496 0.00000 0.00000 0.00007 0.00007 2.05503 R9 2.86109 0.00028 0.00000 0.00142 0.00142 2.86251 R10 4.32932 -0.00001 0.00000 -0.00562 -0.00562 4.32370 R11 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R12 2.06653 -0.00001 0.00000 -0.00006 -0.00006 2.06646 R13 2.07481 0.00002 0.00000 -0.00005 -0.00005 2.07475 R14 2.94511 -0.00002 0.00000 -0.00039 -0.00038 2.94473 R15 2.06641 0.00001 0.00000 0.00008 0.00008 2.06649 R16 2.07478 -0.00002 0.00000 0.00006 0.00006 2.07484 R17 2.64630 -0.00007 0.00000 -0.00101 -0.00101 2.64529 R18 2.79586 -0.00005 0.00000 0.00015 0.00015 2.79601 R19 2.27159 0.00009 0.00000 0.00020 0.00020 2.27180 R20 2.64518 0.00022 0.00000 0.00151 0.00151 2.64669 R21 2.79617 -0.00005 0.00000 -0.00119 -0.00119 2.79497 R22 2.27074 0.00091 0.00000 0.00164 0.00164 2.27239 R23 2.64172 0.00000 0.00000 -0.00028 -0.00029 2.64144 R24 2.04115 0.00000 0.00000 -0.00007 -0.00007 2.04108 R25 2.04111 0.00000 0.00000 0.00008 0.00008 2.04119 A1 2.06951 -0.00001 0.00000 -0.00001 -0.00001 2.06950 A2 2.09745 0.00000 0.00000 -0.00002 -0.00002 2.09744 A3 2.08810 0.00001 0.00000 0.00032 0.00032 2.08842 A4 2.08733 0.00004 0.00000 0.00137 0.00137 2.08870 A5 2.08309 -0.00001 0.00000 0.00014 0.00014 2.08322 A6 1.65500 -0.00004 0.00000 -0.00146 -0.00146 1.65354 A7 2.02653 -0.00001 0.00000 -0.00013 -0.00013 2.02639 A8 1.71704 0.00001 0.00000 -0.00017 -0.00016 1.71688 A9 1.73075 -0.00001 0.00000 -0.00150 -0.00150 1.72925 A10 2.08892 -0.00006 0.00000 -0.00122 -0.00122 2.08770 A11 2.08158 0.00006 0.00000 0.00073 0.00073 2.08231 A12 1.65471 0.00001 0.00000 0.00024 0.00024 1.65495 A13 2.02677 0.00000 0.00000 -0.00039 -0.00039 2.02637 A14 1.71604 0.00001 0.00000 0.00073 0.00074 1.71678 A15 1.73131 -0.00002 0.00000 0.00105 0.00105 1.73235 A16 2.06941 0.00001 0.00000 0.00008 0.00008 2.06949 A17 2.08828 0.00000 0.00000 -0.00014 -0.00014 2.08814 A18 2.09775 0.00000 0.00000 -0.00020 -0.00020 2.09755 A19 1.93449 0.00001 0.00000 -0.00027 -0.00027 1.93422 A20 1.85671 0.00007 0.00000 0.00109 0.00109 1.85781 A21 1.97000 -0.00008 0.00000 -0.00075 -0.00076 1.96925 A22 1.84047 -0.00003 0.00000 -0.00069 -0.00069 1.83978 A23 1.94907 0.00004 0.00000 0.00024 0.00024 1.94931 A24 1.90589 0.00000 0.00000 0.00045 0.00045 1.90634 A25 1.96905 0.00006 0.00000 0.00088 0.00088 1.96993 A26 1.93457 -0.00007 0.00000 -0.00117 -0.00117 1.93340 A27 1.85798 0.00003 0.00000 0.00000 0.00000 1.85799 A28 1.94868 0.00004 0.00000 0.00104 0.00104 1.94972 A29 1.90695 -0.00007 0.00000 -0.00115 -0.00114 1.90580 A30 1.83953 0.00001 0.00000 0.00028 0.00028 1.83980 A31 1.88582 0.00003 0.00000 0.00021 0.00021 1.88602 A32 2.12047 -0.00003 0.00000 0.00012 0.00012 2.12059 A33 2.27671 0.00000 0.00000 -0.00034 -0.00034 2.27637 A34 1.89941 -0.00002 0.00000 -0.00030 -0.00030 1.89911 A35 1.88605 -0.00006 0.00000 -0.00029 -0.00029 1.88576 A36 2.12020 0.00010 0.00000 0.00016 0.00016 2.12036 A37 2.27672 -0.00004 0.00000 0.00015 0.00015 2.27687 A38 1.73186 -0.00001 0.00000 0.00107 0.00108 1.73293 A39 1.86618 0.00002 0.00000 -0.00034 -0.00035 1.86583 A40 1.59036 0.00000 0.00000 -0.00350 -0.00349 1.58687 A41 1.87238 0.00003 0.00000 0.00054 0.00054 1.87291 A42 2.08141 -0.00002 0.00000 0.00042 0.00042 2.08183 A43 2.20576 -0.00002 0.00000 0.00069 0.00069 2.20645 A44 1.73390 -0.00001 0.00000 -0.00141 -0.00141 1.73249 A45 1.86751 0.00000 0.00000 0.00037 0.00036 1.86787 A46 1.58642 0.00002 0.00000 0.00352 0.00352 1.58994 A47 1.87258 0.00001 0.00000 -0.00034 -0.00034 1.87224 A48 2.08125 -0.00001 0.00000 -0.00014 -0.00014 2.08111 A49 2.20626 -0.00001 0.00000 -0.00103 -0.00103 2.20523 D1 -2.96991 -0.00001 0.00000 0.00056 0.00056 -2.96935 D2 0.62247 -0.00004 0.00000 -0.00280 -0.00280 0.61967 D3 -1.18127 -0.00001 0.00000 -0.00021 -0.00021 -1.18148 D4 -0.08172 0.00001 0.00000 0.00192 0.00192 -0.07980 D5 -2.77252 -0.00003 0.00000 -0.00145 -0.00145 -2.77397 D6 1.70692 0.00001 0.00000 0.00114 0.00114 1.70806 D7 -0.00277 0.00002 0.00000 0.00401 0.00401 0.00124 D8 2.88852 0.00001 0.00000 0.00283 0.00282 2.89134 D9 -2.89235 0.00000 0.00000 0.00272 0.00272 -2.88963 D10 -0.00106 0.00000 0.00000 0.00153 0.00153 0.00047 D11 -0.58408 0.00005 0.00000 -0.00192 -0.00192 -0.58600 D12 -2.78406 0.00001 0.00000 -0.00307 -0.00306 -2.78712 D13 1.50733 0.00001 0.00000 -0.00282 -0.00282 1.50451 D14 2.99305 0.00000 0.00000 -0.00555 -0.00555 2.98750 D15 0.79307 -0.00004 0.00000 -0.00669 -0.00669 0.78638 D16 -1.19873 -0.00004 0.00000 -0.00644 -0.00644 -1.20518 D17 1.17632 -0.00001 0.00000 -0.00450 -0.00450 1.17181 D18 -1.02367 -0.00005 0.00000 -0.00565 -0.00565 -1.02931 D19 -3.01546 -0.00004 0.00000 -0.00540 -0.00540 -3.02086 D20 2.96230 0.00000 0.00000 -0.00405 -0.00405 2.95824 D21 1.01896 -0.00004 0.00000 -0.00496 -0.00496 1.01400 D22 -1.22834 -0.00002 0.00000 -0.00420 -0.00420 -1.23254 D23 -1.21095 0.00003 0.00000 -0.00300 -0.00300 -1.21395 D24 3.12890 0.00000 0.00000 -0.00390 -0.00390 3.12500 D25 0.88160 0.00001 0.00000 -0.00314 -0.00314 0.87846 D26 0.85411 0.00002 0.00000 -0.00356 -0.00356 0.85055 D27 -1.08923 -0.00002 0.00000 -0.00446 -0.00446 -1.09369 D28 2.94666 0.00000 0.00000 -0.00370 -0.00370 2.94296 D29 2.96995 0.00000 0.00000 0.00127 0.00127 2.97122 D30 0.08006 0.00000 0.00000 0.00246 0.00246 0.08252 D31 -0.62157 0.00000 0.00000 -0.00100 -0.00100 -0.62257 D32 2.77172 0.00000 0.00000 0.00019 0.00019 2.77191 D33 1.18232 0.00000 0.00000 0.00053 0.00053 1.18285 D34 -1.70757 0.00000 0.00000 0.00171 0.00171 -1.70586 D35 2.79451 -0.00001 0.00000 -0.00408 -0.00408 2.79043 D36 -1.49650 0.00000 0.00000 -0.00443 -0.00443 -1.50093 D37 0.59333 0.00000 0.00000 -0.00360 -0.00360 0.58973 D38 -0.78143 -0.00002 0.00000 -0.00649 -0.00649 -0.78792 D39 1.21075 -0.00002 0.00000 -0.00684 -0.00684 1.20391 D40 -2.98261 -0.00002 0.00000 -0.00601 -0.00601 -2.98862 D41 1.03453 -0.00002 0.00000 -0.00519 -0.00519 1.02934 D42 3.02670 -0.00002 0.00000 -0.00553 -0.00553 3.02117 D43 -1.16666 -0.00001 0.00000 -0.00471 -0.00471 -1.17136 D44 -2.95613 -0.00005 0.00000 -0.00458 -0.00458 -2.96071 D45 -1.01137 -0.00005 0.00000 -0.00539 -0.00539 -1.01677 D46 1.23523 -0.00005 0.00000 -0.00498 -0.00498 1.23025 D47 1.21573 0.00000 0.00000 -0.00352 -0.00352 1.21221 D48 -3.12270 0.00001 0.00000 -0.00433 -0.00433 -3.12703 D49 -0.87610 0.00001 0.00000 -0.00392 -0.00392 -0.88001 D50 -0.84946 0.00001 0.00000 -0.00357 -0.00357 -0.85303 D51 1.09530 0.00002 0.00000 -0.00438 -0.00439 1.09091 D52 -2.94129 0.00001 0.00000 -0.00397 -0.00397 -2.94525 D53 -0.00671 0.00001 0.00000 0.00464 0.00464 -0.00206 D54 2.18568 -0.00001 0.00000 0.00461 0.00461 2.19029 D55 -2.06967 -0.00001 0.00000 0.00486 0.00486 -2.06481 D56 -2.20006 0.00003 0.00000 0.00541 0.00541 -2.19465 D57 -0.00767 0.00001 0.00000 0.00537 0.00538 -0.00230 D58 2.02017 0.00001 0.00000 0.00562 0.00562 2.02579 D59 2.05456 0.00005 0.00000 0.00584 0.00584 2.06039 D60 -2.03624 0.00003 0.00000 0.00580 0.00580 -2.03044 D61 -0.00840 0.00002 0.00000 0.00605 0.00605 -0.00235 D62 0.12104 0.00001 0.00000 0.00221 0.00221 0.12324 D63 -3.03934 0.00000 0.00000 0.00152 0.00152 -3.03782 D64 1.86797 -0.00001 0.00000 -0.00357 -0.00358 1.86439 D65 -0.07277 -0.00001 0.00000 -0.00332 -0.00331 -0.07608 D66 -2.73389 0.00001 0.00000 -0.00032 -0.00032 -2.73421 D67 -1.25258 0.00000 0.00000 -0.00281 -0.00281 -1.25539 D68 3.08987 0.00000 0.00000 -0.00255 -0.00255 3.08732 D69 0.42874 0.00002 0.00000 0.00045 0.00045 0.42919 D70 -0.12187 -0.00001 0.00000 -0.00037 -0.00037 -0.12224 D71 3.03962 -0.00002 0.00000 -0.00152 -0.00152 3.03809 D72 -1.86338 -0.00001 0.00000 -0.00192 -0.00192 -1.86530 D73 0.07504 0.00001 0.00000 -0.00171 -0.00171 0.07332 D74 2.73503 0.00001 0.00000 0.00144 0.00144 2.73647 D75 1.25592 0.00000 0.00000 -0.00063 -0.00063 1.25529 D76 -3.08885 0.00002 0.00000 -0.00042 -0.00042 -3.08927 D77 -0.42885 0.00002 0.00000 0.00273 0.00273 -0.42612 D78 -0.00426 0.00000 0.00000 0.00581 0.00581 0.00156 D79 1.84306 0.00000 0.00000 0.00424 0.00424 1.84730 D80 -1.82339 -0.00002 0.00000 0.00130 0.00130 -1.82208 D81 -1.84865 -0.00001 0.00000 0.00453 0.00453 -1.84412 D82 -0.00133 -0.00001 0.00000 0.00295 0.00295 0.00162 D83 2.61540 -0.00002 0.00000 0.00002 0.00002 2.61542 D84 1.81879 0.00000 0.00000 0.00118 0.00118 1.81997 D85 -2.61708 0.00000 0.00000 -0.00039 -0.00039 -2.61747 D86 -0.00034 -0.00001 0.00000 -0.00333 -0.00333 -0.00367 Item Value Threshold Converged? Maximum Force 0.000906 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.017348 0.001800 NO RMS Displacement 0.004433 0.001200 NO Predicted change in Energy=-3.283170D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424366 0.315594 2.644393 2 6 0 0.249043 0.819199 2.095842 3 6 0 0.764755 -1.855210 1.852589 4 6 0 1.688759 -1.057179 2.520257 5 1 0 2.221302 0.992186 2.944751 6 1 0 1.021086 -2.882897 1.606100 7 1 0 0.099865 1.894784 2.037432 8 6 0 -0.712932 -1.551226 1.988884 9 1 0 -1.279384 -1.999696 1.168027 10 1 0 -1.054232 -2.068021 2.895443 11 6 0 -1.006510 -0.026988 2.125846 12 1 0 -1.723452 0.315974 1.374718 13 1 0 -1.486217 0.162566 3.095104 14 1 0 2.688458 -1.433226 2.725897 15 6 0 0.020882 -1.516597 -0.948505 16 8 0 -0.934653 -0.518083 -1.170843 17 6 0 -0.410357 0.710509 -0.749804 18 6 0 0.881600 0.451294 -0.078089 19 6 0 1.146061 -0.915948 -0.198594 20 1 0 1.613664 1.243129 -0.017399 21 1 0 2.121352 -1.377167 -0.251559 22 8 0 -0.150887 -2.645380 -1.324787 23 8 0 -1.001211 1.741600 -0.933478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391369 0.000000 3 C 2.403005 2.734519 0.000000 4 C 1.403503 2.402853 1.391553 0.000000 5 H 1.087704 2.154153 3.379647 2.159559 0.000000 6 H 3.386891 3.813320 1.087475 2.148189 4.271858 7 H 2.148615 1.087451 3.812965 3.387003 2.477581 8 C 2.912516 2.560420 1.514774 2.508896 3.999044 9 H 3.853633 3.338128 2.160557 3.395105 4.935880 10 H 3.447912 3.267098 2.107497 2.947298 4.482904 11 C 2.509066 1.514380 2.560165 2.912272 3.482541 12 H 3.394236 2.159628 3.336702 3.852402 4.299227 13 H 2.949246 2.107325 3.268354 3.449449 3.802180 14 H 2.159385 3.379516 2.154384 1.087702 2.479669 15 C 4.270317 3.843963 2.917899 3.876234 5.127698 16 O 4.562457 3.722995 3.717128 4.560388 5.401766 17 C 3.878497 2.923068 3.838783 4.268994 4.544746 18 C 2.779373 2.293787 3.010172 3.111013 3.350362 19 C 3.110743 3.013273 2.288003 2.776080 3.831154 20 H 2.825117 2.551018 3.717151 3.425895 3.034226 21 H 3.426042 3.720195 2.548788 2.823560 3.979977 22 O 5.196458 4.885074 3.399777 4.548741 6.090002 23 O 4.551712 3.404518 4.880354 5.195902 5.097733 6 7 8 9 10 6 H 0.000000 7 H 4.884765 0.000000 8 C 2.219614 3.540901 0.000000 9 H 2.502821 4.221986 1.093526 0.000000 10 H 2.575533 4.215679 1.097913 1.743367 0.000000 11 C 3.540832 2.219254 1.558283 2.209853 2.181828 12 H 4.221232 2.501263 2.210156 2.366906 2.905838 13 H 4.216461 2.575830 2.181462 2.903754 2.280788 14 H 2.477018 4.272054 3.482322 4.300188 3.799926 15 C 3.064831 4.534267 3.027859 2.530569 4.029376 16 O 4.138680 4.145501 3.331729 2.790041 4.353308 17 C 4.529004 3.071078 3.564745 3.431981 4.628459 18 C 3.738018 2.677723 3.290136 3.497143 4.351584 19 C 2.672344 3.740929 2.940151 2.987464 3.967571 20 H 4.473364 2.634117 4.152907 4.504539 5.154225 21 H 2.632243 4.475662 3.617049 3.737348 4.523852 22 O 3.165443 5.655128 3.534611 2.811499 4.354275 23 O 5.650231 3.172088 4.412029 4.300116 5.401542 11 12 13 14 15 11 C 0.000000 12 H 1.093537 0.000000 13 H 1.097958 1.743429 0.000000 14 H 3.998794 4.934606 4.484504 0.000000 15 C 3.567366 3.434877 4.630519 4.541380 0.000000 16 O 3.333841 2.792443 4.354976 5.398981 1.399826 17 C 3.027980 2.528531 4.030017 5.126280 2.277159 18 C 2.941265 2.985843 3.969770 3.831251 2.317554 19 C 3.290415 3.496719 4.352071 3.346522 1.479585 20 H 3.615523 3.732821 4.523776 3.980418 3.319639 21 H 4.154341 4.504889 5.156111 3.031500 2.217465 22 O 4.415306 4.304637 5.403989 5.093057 1.202182 23 O 3.533751 2.807456 4.354085 6.089680 3.414784 16 17 18 19 20 16 O 0.000000 17 C 1.400570 0.000000 18 C 2.330789 1.479036 0.000000 19 C 2.330866 2.317678 1.397789 0.000000 20 H 3.305483 2.217378 1.080094 2.216551 0.000000 21 H 3.304887 3.319064 2.215930 1.080149 2.679277 22 O 2.272307 3.414662 3.494235 2.437482 4.465804 23 O 2.273089 1.202495 2.437531 3.494767 2.815182 21 22 23 21 H 0.000000 22 O 2.814828 0.000000 23 O 4.465660 4.485729 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 2.334672 0.697695 -0.702266 2 6 0 1.414515 1.366417 0.099003 3 6 0 1.406373 -1.368090 0.100994 4 6 0 2.331068 -0.705802 -0.700712 5 1 0 2.872951 1.233670 -1.480781 6 1 0 1.278655 -2.443154 -0.001605 7 1 0 1.290185 2.441595 -0.006272 8 6 0 1.033289 -0.777889 1.445245 9 1 0 0.078082 -1.179596 1.794546 10 1 0 1.781780 -1.140022 2.162207 11 6 0 1.036466 0.780390 1.443249 12 1 0 0.082257 1.187301 1.789269 13 1 0 1.784912 1.140764 2.161212 14 1 0 2.867034 -1.245990 -1.477908 15 6 0 -1.487480 -1.137402 -0.193170 16 8 0 -2.035486 0.001667 0.408264 17 6 0 -1.484941 1.139755 -0.194440 18 6 0 -0.414008 0.698477 -1.114182 19 6 0 -0.414269 -0.699311 -1.112662 20 1 0 -0.125288 1.338788 -1.934698 21 1 0 -0.128528 -1.340487 -1.933617 22 8 0 -1.879328 -2.241091 0.078066 23 8 0 -1.874704 2.244635 0.076331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1957261 0.8576703 0.6606398 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1539715966 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001638 -0.000036 0.002069 Ang= 0.30 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679310220 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0092 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 -0.000121208 0.000044872 -0.000043377 2 6 0.000095683 -0.000083067 0.000043886 3 6 -0.000010227 -0.000068717 0.000150841 4 6 -0.000015942 0.000038357 -0.000033807 5 1 0.000003247 -0.000013106 0.000008891 6 1 -0.000010393 0.000006709 -0.000032132 7 1 0.000036819 0.000006774 0.000011414 8 6 0.000127351 -0.000000685 -0.000089631 9 1 0.000008512 0.000015330 -0.000017165 10 1 0.000031388 0.000010588 0.000009310 11 6 -0.000092971 0.000051480 0.000035933 12 1 -0.000027679 -0.000048368 0.000017141 13 1 0.000006019 0.000038840 -0.000006350 14 1 -0.000000942 -0.000007321 -0.000016187 15 6 -0.000017946 -0.000129506 -0.000005744 16 8 -0.000030430 0.000185278 -0.000002758 17 6 -0.000280672 0.000401351 -0.000167179 18 6 0.000006791 0.000079985 0.000082060 19 6 0.000041762 -0.000003220 -0.000046711 20 1 0.000006381 -0.000011952 -0.000032489 21 1 -0.000017198 -0.000025572 0.000013155 22 8 0.000010231 0.000052589 0.000021696 23 8 0.000251423 -0.000540640 0.000099204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540640 RMS 0.000109165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602822 RMS 0.000053587 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 16 17 22 23 26 28 30 31 32 33 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02425 0.00072 0.00189 0.00509 0.00976 Eigenvalues --- 0.01260 0.01285 0.01438 0.01679 0.02240 Eigenvalues --- 0.02348 0.02522 0.02707 0.03089 0.03297 Eigenvalues --- 0.03640 0.03699 0.04015 0.04039 0.04188 Eigenvalues --- 0.04235 0.04330 0.04674 0.04869 0.05831 Eigenvalues --- 0.06058 0.06212 0.06579 0.07682 0.08543 Eigenvalues --- 0.09468 0.10537 0.10802 0.11129 0.11283 Eigenvalues --- 0.12485 0.14503 0.16979 0.18167 0.20369 Eigenvalues --- 0.21285 0.22539 0.23507 0.25016 0.25609 Eigenvalues --- 0.27675 0.30373 0.33261 0.36550 0.38378 Eigenvalues --- 0.39035 0.39169 0.39224 0.39297 0.39426 Eigenvalues --- 0.39465 0.39609 0.39742 0.39977 0.51323 Eigenvalues --- 0.54011 0.63243 0.75026 Eigenvectors required to have negative eigenvalues: R6 R10 D85 D5 D83 1 0.57907 0.57110 -0.15443 -0.13151 0.13106 D31 D2 D32 D37 D13 1 0.12552 -0.12519 0.12272 -0.11988 0.11577 RFO step: Lambda0=5.602736934D-08 Lambda=-1.60403981D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067692 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62931 -0.00010 0.00000 -0.00016 -0.00016 2.62915 R2 2.65224 0.00001 0.00000 -0.00013 -0.00013 2.65210 R3 2.05546 0.00000 0.00000 -0.00001 -0.00001 2.05546 R4 2.05498 0.00000 0.00000 0.00002 0.00002 2.05500 R5 2.86176 0.00003 0.00000 0.00019 0.00019 2.86195 R6 4.33463 0.00002 0.00000 -0.00350 -0.00350 4.33112 R7 2.62965 -0.00004 0.00000 -0.00015 -0.00015 2.62951 R8 2.05503 0.00000 0.00000 -0.00002 -0.00002 2.05501 R9 2.86251 -0.00010 0.00000 -0.00037 -0.00037 2.86214 R10 4.32370 0.00001 0.00000 0.00228 0.00228 4.32598 R11 2.05546 0.00000 0.00000 -0.00001 -0.00001 2.05545 R12 2.06646 0.00000 0.00000 -0.00001 -0.00001 2.06645 R13 2.07475 -0.00001 0.00000 0.00002 0.00002 2.07477 R14 2.94473 0.00003 0.00000 0.00018 0.00018 2.94491 R15 2.06649 -0.00001 0.00000 -0.00003 -0.00003 2.06645 R16 2.07484 0.00000 0.00000 -0.00002 -0.00002 2.07482 R17 2.64529 0.00008 0.00000 0.00057 0.00057 2.64586 R18 2.79601 0.00004 0.00000 -0.00009 -0.00009 2.79592 R19 2.27180 -0.00006 0.00000 -0.00011 -0.00011 2.27169 R20 2.64669 -0.00011 0.00000 -0.00063 -0.00063 2.64606 R21 2.79497 0.00003 0.00000 0.00062 0.00062 2.79560 R22 2.27239 -0.00060 0.00000 -0.00087 -0.00087 2.27152 R23 2.64144 0.00003 0.00000 0.00023 0.00023 2.64167 R24 2.04108 -0.00001 0.00000 0.00004 0.00004 2.04112 R25 2.04119 0.00000 0.00000 -0.00004 -0.00004 2.04114 A1 2.06950 0.00003 0.00000 0.00020 0.00020 2.06969 A2 2.09744 0.00000 0.00000 0.00007 0.00007 2.09751 A3 2.08842 -0.00003 0.00000 -0.00024 -0.00024 2.08818 A4 2.08870 -0.00001 0.00000 -0.00067 -0.00067 2.08803 A5 2.08322 0.00000 0.00000 -0.00041 -0.00042 2.08281 A6 1.65354 0.00000 0.00000 0.00068 0.00068 1.65422 A7 2.02639 0.00001 0.00000 0.00040 0.00040 2.02679 A8 1.71688 -0.00001 0.00000 0.00003 0.00003 1.71691 A9 1.72925 0.00002 0.00000 0.00084 0.00084 1.73009 A10 2.08770 0.00003 0.00000 0.00049 0.00049 2.08819 A11 2.08231 -0.00002 0.00000 0.00011 0.00011 2.08242 A12 1.65495 0.00000 0.00000 -0.00037 -0.00037 1.65458 A13 2.02637 0.00000 0.00000 0.00001 0.00001 2.02638 A14 1.71678 -0.00001 0.00000 -0.00001 -0.00001 1.71677 A15 1.73235 -0.00001 0.00000 -0.00101 -0.00101 1.73134 A16 2.06949 -0.00001 0.00000 -0.00002 -0.00002 2.06946 A17 2.08814 0.00002 0.00000 0.00017 0.00017 2.08831 A18 2.09755 -0.00001 0.00000 -0.00009 -0.00009 2.09746 A19 1.93422 -0.00001 0.00000 -0.00014 -0.00014 1.93409 A20 1.85781 -0.00004 0.00000 -0.00017 -0.00017 1.85763 A21 1.96925 0.00007 0.00000 0.00054 0.00054 1.96979 A22 1.83978 0.00003 0.00000 0.00013 0.00013 1.83991 A23 1.94931 -0.00003 0.00000 -0.00032 -0.00032 1.94899 A24 1.90634 -0.00002 0.00000 -0.00007 -0.00007 1.90627 A25 1.96993 -0.00007 0.00000 -0.00054 -0.00054 1.96939 A26 1.93340 0.00006 0.00000 0.00077 0.00077 1.93417 A27 1.85799 0.00000 0.00000 -0.00020 -0.00020 1.85779 A28 1.94972 -0.00001 0.00000 -0.00064 -0.00064 1.94908 A29 1.90580 0.00005 0.00000 0.00060 0.00060 1.90641 A30 1.83980 -0.00002 0.00000 0.00008 0.00008 1.83988 A31 1.88602 -0.00002 0.00000 -0.00011 -0.00011 1.88591 A32 2.12059 0.00001 0.00000 -0.00006 -0.00006 2.12053 A33 2.27637 0.00000 0.00000 0.00018 0.00018 2.27654 A34 1.89911 0.00000 0.00000 0.00011 0.00011 1.89922 A35 1.88576 0.00004 0.00000 0.00020 0.00020 1.88596 A36 2.12036 -0.00007 0.00000 -0.00012 -0.00012 2.12024 A37 2.27687 0.00003 0.00000 -0.00008 -0.00009 2.27679 A38 1.73293 0.00002 0.00000 0.00081 0.00081 1.73375 A39 1.86583 -0.00001 0.00000 0.00065 0.00065 1.86648 A40 1.58687 0.00001 0.00000 0.00088 0.00088 1.58775 A41 1.87291 -0.00001 0.00000 -0.00032 -0.00032 1.87259 A42 2.08183 0.00001 0.00000 -0.00037 -0.00037 2.08146 A43 2.20645 0.00000 0.00000 -0.00054 -0.00054 2.20591 A44 1.73249 0.00002 0.00000 0.00030 0.00030 1.73279 A45 1.86787 0.00000 0.00000 -0.00059 -0.00059 1.86728 A46 1.58994 -0.00002 0.00000 -0.00080 -0.00080 1.58915 A47 1.87224 -0.00001 0.00000 0.00022 0.00022 1.87247 A48 2.08111 0.00000 0.00000 -0.00003 -0.00003 2.08108 A49 2.20523 0.00001 0.00000 0.00042 0.00042 2.20565 D1 -2.96935 0.00001 0.00000 -0.00040 -0.00040 -2.96974 D2 0.61967 0.00002 0.00000 0.00120 0.00120 0.62087 D3 -1.18148 0.00000 0.00000 -0.00009 -0.00009 -1.18158 D4 -0.07980 0.00001 0.00000 -0.00032 -0.00032 -0.08012 D5 -2.77397 0.00001 0.00000 0.00127 0.00127 -2.77270 D6 1.70806 -0.00001 0.00000 -0.00002 -0.00002 1.70804 D7 0.00124 0.00000 0.00000 -0.00058 -0.00058 0.00066 D8 2.89134 0.00000 0.00000 -0.00035 -0.00035 2.89099 D9 -2.88963 0.00000 0.00000 -0.00070 -0.00070 -2.89033 D10 0.00047 0.00000 0.00000 -0.00047 -0.00047 0.00000 D11 -0.58600 -0.00001 0.00000 -0.00194 -0.00194 -0.58793 D12 -2.78712 0.00001 0.00000 -0.00128 -0.00128 -2.78840 D13 1.50451 0.00000 0.00000 -0.00164 -0.00164 1.50287 D14 2.98750 0.00000 0.00000 -0.00014 -0.00014 2.98736 D15 0.78638 0.00002 0.00000 0.00052 0.00052 0.78690 D16 -1.20518 0.00001 0.00000 0.00016 0.00016 -1.20501 D17 1.17181 0.00000 0.00000 -0.00074 -0.00074 1.17107 D18 -1.02931 0.00002 0.00000 -0.00008 -0.00008 -1.02940 D19 -3.02086 0.00001 0.00000 -0.00044 -0.00044 -3.02131 D20 2.95824 -0.00001 0.00000 -0.00017 -0.00017 2.95808 D21 1.01400 0.00000 0.00000 -0.00033 -0.00033 1.01368 D22 -1.23254 0.00001 0.00000 -0.00028 -0.00028 -1.23281 D23 -1.21395 -0.00002 0.00000 -0.00070 -0.00070 -1.21464 D24 3.12500 -0.00001 0.00000 -0.00086 -0.00086 3.12414 D25 0.87846 -0.00001 0.00000 -0.00081 -0.00080 0.87765 D26 0.85055 -0.00001 0.00000 -0.00006 -0.00006 0.85049 D27 -1.09369 0.00000 0.00000 -0.00022 -0.00022 -1.09391 D28 2.94296 0.00000 0.00000 -0.00017 -0.00017 2.94279 D29 2.97122 0.00000 0.00000 -0.00054 -0.00054 2.97069 D30 0.08252 0.00000 0.00000 -0.00081 -0.00081 0.08171 D31 -0.62257 0.00002 0.00000 0.00097 0.00097 -0.62160 D32 2.77191 0.00001 0.00000 0.00070 0.00070 2.77261 D33 1.18285 0.00001 0.00000 -0.00041 -0.00041 1.18244 D34 -1.70586 0.00000 0.00000 -0.00068 -0.00068 -1.70654 D35 2.79043 -0.00001 0.00000 -0.00190 -0.00190 2.78853 D36 -1.50093 -0.00001 0.00000 -0.00190 -0.00190 -1.50283 D37 0.58973 -0.00002 0.00000 -0.00178 -0.00178 0.58795 D38 -0.78792 0.00002 0.00000 -0.00032 -0.00032 -0.78824 D39 1.20391 0.00001 0.00000 -0.00033 -0.00033 1.20358 D40 -2.98862 0.00001 0.00000 -0.00020 -0.00020 -2.98882 D41 1.02934 0.00000 0.00000 -0.00088 -0.00088 1.02846 D42 3.02117 0.00000 0.00000 -0.00089 -0.00089 3.02028 D43 -1.17136 -0.00001 0.00000 -0.00077 -0.00077 -1.17213 D44 -2.96071 0.00003 0.00000 -0.00018 -0.00018 -2.96089 D45 -1.01677 0.00002 0.00000 0.00000 0.00000 -1.01677 D46 1.23025 0.00003 0.00000 -0.00003 -0.00003 1.23023 D47 1.21221 0.00000 0.00000 -0.00061 -0.00061 1.21161 D48 -3.12703 0.00000 0.00000 -0.00042 -0.00042 -3.12745 D49 -0.88001 0.00000 0.00000 -0.00045 -0.00045 -0.88046 D50 -0.85303 0.00001 0.00000 -0.00035 -0.00035 -0.85338 D51 1.09091 0.00000 0.00000 -0.00017 -0.00017 1.09074 D52 -2.94525 0.00001 0.00000 -0.00020 -0.00020 -2.94545 D53 -0.00206 0.00001 0.00000 0.00217 0.00217 0.00011 D54 2.19029 0.00003 0.00000 0.00226 0.00226 2.19255 D55 -2.06481 0.00003 0.00000 0.00235 0.00235 -2.06246 D56 -2.19465 -0.00001 0.00000 0.00218 0.00218 -2.19246 D57 -0.00230 0.00001 0.00000 0.00227 0.00227 -0.00002 D58 2.02579 0.00001 0.00000 0.00236 0.00236 2.02816 D59 2.06039 -0.00001 0.00000 0.00225 0.00225 2.06264 D60 -2.03044 0.00001 0.00000 0.00234 0.00234 -2.02810 D61 -0.00235 0.00000 0.00000 0.00243 0.00243 0.00007 D62 0.12324 -0.00001 0.00000 -0.00095 -0.00095 0.12229 D63 -3.03782 0.00000 0.00000 -0.00077 -0.00077 -3.03859 D64 1.86439 0.00001 0.00000 0.00062 0.00062 1.86502 D65 -0.07608 0.00002 0.00000 0.00108 0.00108 -0.07500 D66 -2.73421 0.00000 0.00000 -0.00014 -0.00014 -2.73435 D67 -1.25539 0.00000 0.00000 0.00042 0.00042 -1.25497 D68 3.08732 0.00000 0.00000 0.00088 0.00088 3.08820 D69 0.42919 -0.00001 0.00000 -0.00035 -0.00035 0.42885 D70 -0.12224 0.00000 0.00000 0.00049 0.00049 -0.12175 D71 3.03809 0.00001 0.00000 0.00089 0.00089 3.03898 D72 -1.86530 0.00001 0.00000 -0.00074 -0.00074 -1.86604 D73 0.07332 0.00001 0.00000 0.00020 0.00020 0.07352 D74 2.73647 -0.00001 0.00000 -0.00216 -0.00216 2.73432 D75 1.25529 0.00000 0.00000 -0.00119 -0.00119 1.25410 D76 -3.08927 -0.00001 0.00000 -0.00025 -0.00025 -3.08952 D77 -0.42612 -0.00003 0.00000 -0.00260 -0.00260 -0.42872 D78 0.00156 -0.00002 0.00000 0.00012 0.00012 0.00168 D79 1.84730 0.00000 0.00000 0.00031 0.00031 1.84761 D80 -1.82208 0.00001 0.00000 0.00148 0.00148 -1.82061 D81 -1.84412 -0.00002 0.00000 -0.00092 -0.00092 -1.84505 D82 0.00162 -0.00001 0.00000 -0.00074 -0.00074 0.00088 D83 2.61542 0.00000 0.00000 0.00043 0.00043 2.61585 D84 1.81997 -0.00001 0.00000 0.00158 0.00158 1.82155 D85 -2.61747 0.00001 0.00000 0.00176 0.00176 -2.61571 D86 -0.00367 0.00001 0.00000 0.00293 0.00293 -0.00074 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000054 0.000300 YES Maximum Displacement 0.002400 0.001800 NO RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-7.739459D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424279 0.315509 2.644108 2 6 0 0.249344 0.819074 2.094907 3 6 0 0.764785 -1.855620 1.853536 4 6 0 1.688755 -1.057239 2.520673 5 1 0 2.221189 0.992029 2.944686 6 1 0 1.020854 -2.883318 1.606878 7 1 0 0.100832 1.894772 2.036730 8 6 0 -0.712684 -1.551042 1.988680 9 1 0 -1.278481 -1.998719 1.166946 10 1 0 -1.054890 -2.068369 2.894604 11 6 0 -1.006496 -0.026812 2.126322 12 1 0 -1.724522 0.315454 1.375937 13 1 0 -1.484946 0.163091 3.096119 14 1 0 2.688386 -1.433302 2.726585 15 6 0 0.021148 -1.516554 -0.948981 16 8 0 -0.934358 -0.517752 -1.172061 17 6 0 -0.410821 0.710460 -0.750085 18 6 0 0.881037 0.451461 -0.077368 19 6 0 1.145953 -0.915740 -0.198737 20 1 0 1.613272 1.243245 -0.017745 21 1 0 2.121190 -1.377104 -0.251006 22 8 0 -0.150577 -2.645292 -1.325228 23 8 0 -1.001888 1.740982 -0.933273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391284 0.000000 3 C 2.402860 2.734580 0.000000 4 C 1.403432 2.402859 1.391475 0.000000 5 H 1.087700 2.154114 3.379471 2.159346 0.000000 6 H 3.386900 3.813280 1.087463 2.148412 4.271867 7 H 2.148137 1.087459 3.813113 3.386750 2.476942 8 C 2.912080 2.560123 1.514578 2.508738 3.998596 9 H 3.852605 3.336963 2.160282 3.394620 4.934838 10 H 3.448464 3.267701 2.107202 2.947846 4.483440 11 C 2.508775 1.514479 2.560544 2.912331 3.482199 12 H 3.394585 2.160254 3.337411 3.852943 4.299693 13 H 2.948074 2.107250 3.268102 3.448583 3.800725 14 H 2.159423 3.379517 2.154253 1.087697 2.479531 15 C 4.270307 3.843500 2.919258 3.876904 5.127750 16 O 4.562964 3.723082 3.719034 4.561584 5.402270 17 C 3.878675 2.922601 3.840008 4.269759 4.545117 18 C 2.778493 2.291932 3.010735 3.111013 3.349781 19 C 3.110499 3.012357 2.289211 2.776661 3.831035 20 H 2.825220 2.550199 3.718143 3.426585 3.034579 21 H 3.425245 3.718913 2.549100 2.823387 3.979352 22 O 5.196359 4.884578 3.400885 4.549287 6.089955 23 O 4.551473 3.403729 4.880879 5.196089 5.097815 6 7 8 9 10 6 H 0.000000 7 H 4.884809 0.000000 8 C 2.219434 3.540869 0.000000 9 H 2.502598 4.221173 1.093521 0.000000 10 H 2.575091 4.216412 1.097921 1.743458 0.000000 11 C 3.541130 2.219615 1.558380 2.209705 2.181870 12 H 4.221678 2.502561 2.209769 2.366015 2.904716 13 H 4.216335 2.575989 2.181985 2.904782 2.281441 14 H 2.477286 4.271699 3.482189 4.299790 3.800480 15 C 3.065921 4.534090 3.028127 2.529559 4.029331 16 O 4.140200 4.145870 3.332733 2.789738 4.353930 17 C 4.529924 3.070948 3.564596 3.430378 4.628226 18 C 3.738580 2.676056 3.289152 3.495027 4.350859 19 C 2.673435 3.740130 2.939887 2.985936 3.967496 20 H 4.474246 2.633026 4.152571 4.502894 5.154382 21 H 2.632708 4.474456 3.616254 3.735606 4.523294 22 O 3.166411 5.654924 3.534875 2.810900 4.354033 23 O 5.650487 3.171839 4.411221 4.297998 5.400612 11 12 13 14 15 11 C 0.000000 12 H 1.093520 0.000000 13 H 1.097945 1.743455 0.000000 14 H 3.998835 4.935195 4.483495 0.000000 15 C 3.568315 3.436402 4.631669 4.542122 0.000000 16 O 3.335499 2.794796 4.357069 5.400180 1.400129 17 C 3.028550 2.530179 4.030712 5.127186 2.277224 18 C 2.940710 2.986558 3.968885 3.831578 2.317801 19 C 3.290765 3.497866 4.352193 3.347308 1.479537 20 H 3.615695 3.734168 4.523476 3.981346 3.319420 21 H 4.154202 4.505685 5.155547 3.031652 2.217384 22 O 4.416134 4.305765 5.405170 5.093704 1.202124 23 O 3.533587 2.808341 4.354203 6.090054 3.414438 16 17 18 19 20 16 O 0.000000 17 C 1.400236 0.000000 18 C 2.330963 1.479367 0.000000 19 C 2.330976 2.317771 1.397910 0.000000 20 H 3.305144 2.217461 1.080113 2.216385 0.000000 21 H 3.305027 3.319350 2.216254 1.080127 2.679295 22 O 2.272488 3.414615 3.494462 2.437483 4.465580 23 O 2.272325 1.202037 2.437384 3.494415 2.815137 21 22 23 21 H 0.000000 22 O 2.814815 0.000000 23 O 4.465598 4.485283 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 2.334395 0.697677 -0.702460 2 6 0 1.413696 1.366343 0.098083 3 6 0 1.407522 -1.368227 0.101707 4 6 0 2.331623 -0.705751 -0.700394 5 1 0 2.872811 1.233458 -1.481009 6 1 0 1.279667 -2.443307 -0.000422 7 1 0 1.289697 2.441485 -0.008034 8 6 0 1.033370 -0.777275 1.445110 9 1 0 0.077587 -1.178415 1.793470 10 1 0 1.781013 -1.139548 2.162898 11 6 0 1.036949 0.781099 1.443147 12 1 0 0.083049 1.187592 1.790456 13 1 0 1.786287 1.141885 2.159951 14 1 0 2.867871 -1.246066 -1.477300 15 6 0 -1.487627 -1.137639 -0.193262 16 8 0 -2.036438 0.001741 0.407554 17 6 0 -1.485381 1.139583 -0.194370 18 6 0 -0.413506 0.698492 -1.113635 19 6 0 -0.414284 -0.699416 -1.112461 20 1 0 -0.125806 1.338445 -1.934814 21 1 0 -0.127846 -1.340848 -1.932944 22 8 0 -1.879312 -2.241260 0.078226 23 8 0 -1.874858 2.244020 0.076590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959251 0.8575394 0.6605465 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1529331701 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000084 0.000004 -0.000057 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679310817 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0092 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 0.000058257 -0.000014067 0.000035307 2 6 -0.000033819 0.000027281 -0.000043036 3 6 -0.000005817 0.000028456 0.000039894 4 6 -0.000000581 -0.000025761 -0.000013793 5 1 0.000004653 0.000004021 -0.000010209 6 1 0.000007782 0.000005236 -0.000011719 7 1 -0.000019445 -0.000001515 -0.000003706 8 6 -0.000022914 -0.000014351 -0.000010851 9 1 -0.000005159 -0.000016103 0.000009215 10 1 -0.000002786 0.000004279 0.000003470 11 6 0.000016801 -0.000007451 -0.000013397 12 1 0.000006291 0.000021539 -0.000001175 13 1 0.000003771 -0.000017891 0.000001409 14 1 0.000004684 0.000005576 0.000000146 15 6 -0.000010135 0.000040932 0.000007058 16 8 0.000005132 -0.000056341 0.000017735 17 6 0.000084662 -0.000135146 0.000030918 18 6 0.000011115 -0.000007108 0.000017801 19 6 -0.000008193 0.000000984 -0.000021383 20 1 -0.000004685 0.000000744 -0.000002300 21 1 -0.000000519 -0.000002427 -0.000003781 22 8 -0.000007285 -0.000010371 -0.000003759 23 8 -0.000081810 0.000169484 -0.000023846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169484 RMS 0.000034944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188627 RMS 0.000017428 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 16 17 22 23 26 28 30 31 32 33 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02449 -0.00078 0.00242 0.00484 0.01025 Eigenvalues --- 0.01250 0.01294 0.01426 0.01713 0.02239 Eigenvalues --- 0.02340 0.02520 0.02682 0.03079 0.03293 Eigenvalues --- 0.03652 0.03721 0.04017 0.04058 0.04230 Eigenvalues --- 0.04247 0.04351 0.04673 0.04877 0.05835 Eigenvalues --- 0.06063 0.06207 0.06580 0.07682 0.08541 Eigenvalues --- 0.09504 0.10539 0.10808 0.11141 0.11374 Eigenvalues --- 0.12496 0.14517 0.16990 0.18177 0.20376 Eigenvalues --- 0.21298 0.22572 0.23531 0.25022 0.25664 Eigenvalues --- 0.27731 0.30393 0.33290 0.36572 0.38378 Eigenvalues --- 0.39035 0.39169 0.39225 0.39297 0.39426 Eigenvalues --- 0.39466 0.39611 0.39742 0.39981 0.51346 Eigenvalues --- 0.54012 0.63299 0.76491 Eigenvectors required to have negative eigenvalues: R6 R10 D85 D5 D83 1 0.58067 0.56675 -0.16248 -0.13269 0.12716 D2 D13 D31 D32 D11 1 -0.12322 0.12286 0.12247 0.12143 0.12002 RFO step: Lambda0=3.340502814D-09 Lambda=-7.83473549D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.903 Iteration 1 RMS(Cart)= 0.04536464 RMS(Int)= 0.00149323 Iteration 2 RMS(Cart)= 0.00177763 RMS(Int)= 0.00060699 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00060699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62915 0.00005 0.00000 0.00538 0.00570 2.63484 R2 2.65210 0.00000 0.00000 0.00558 0.00632 2.65843 R3 2.05546 0.00000 0.00000 -0.00001 -0.00001 2.05545 R4 2.05500 0.00000 0.00000 0.00010 0.00010 2.05510 R5 2.86195 0.00000 0.00000 0.00370 0.00356 2.86551 R6 4.33112 -0.00002 0.00000 -0.16451 -0.16437 4.16676 R7 2.62951 0.00000 0.00000 -0.00685 -0.00647 2.62304 R8 2.05501 0.00000 0.00000 -0.00001 -0.00001 2.05499 R9 2.86214 0.00001 0.00000 -0.00757 -0.00792 2.85421 R10 4.32598 0.00001 0.00000 0.20559 0.20539 4.53138 R11 2.05545 0.00000 0.00000 0.00016 0.00016 2.05561 R12 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R13 2.07477 0.00000 0.00000 0.00106 0.00106 2.07583 R14 2.94491 0.00000 0.00000 -0.00401 -0.00465 2.94026 R15 2.06645 0.00001 0.00000 -0.00023 -0.00023 2.06622 R16 2.07482 0.00000 0.00000 -0.00063 -0.00063 2.07419 R17 2.64586 -0.00003 0.00000 0.00500 0.00482 2.65068 R18 2.79592 -0.00001 0.00000 -0.01784 -0.01769 2.77824 R19 2.27169 0.00001 0.00000 0.00303 0.00303 2.27471 R20 2.64606 0.00003 0.00000 -0.00927 -0.00954 2.63652 R21 2.79560 -0.00001 0.00000 0.01582 0.01583 2.81143 R22 2.27152 0.00019 0.00000 0.01405 0.01405 2.28557 R23 2.64167 -0.00001 0.00000 -0.00364 -0.00344 2.63822 R24 2.04112 0.00000 0.00000 0.00168 0.00168 2.04279 R25 2.04114 0.00000 0.00000 -0.00147 -0.00147 2.03967 A1 2.06969 -0.00001 0.00000 -0.01092 -0.01096 2.05873 A2 2.09751 0.00000 0.00000 0.00488 0.00486 2.10237 A3 2.08818 0.00001 0.00000 0.00409 0.00423 2.09241 A4 2.08803 0.00001 0.00000 0.00144 0.00089 2.08892 A5 2.08281 0.00000 0.00000 -0.02121 -0.02324 2.05957 A6 1.65422 0.00000 0.00000 0.03142 0.03180 1.68601 A7 2.02679 -0.00001 0.00000 -0.01201 -0.01266 2.01413 A8 1.71691 0.00000 0.00000 -0.00220 -0.00200 1.71491 A9 1.73009 -0.00001 0.00000 0.04368 0.04417 1.77426 A10 2.08819 -0.00001 0.00000 0.00247 0.00152 2.08972 A11 2.08242 0.00002 0.00000 0.03052 0.02794 2.11036 A12 1.65458 0.00000 0.00000 -0.04373 -0.04293 1.61165 A13 2.02638 -0.00001 0.00000 0.00551 0.00450 2.03088 A14 1.71677 0.00000 0.00000 -0.00023 -0.00004 1.71673 A15 1.73134 -0.00001 0.00000 -0.04360 -0.04317 1.68817 A16 2.06946 0.00000 0.00000 0.00862 0.00854 2.07800 A17 2.08831 -0.00001 0.00000 -0.00336 -0.00331 2.08500 A18 2.09746 0.00001 0.00000 -0.00079 -0.00086 2.09660 A19 1.93409 0.00000 0.00000 -0.00283 -0.00223 1.93186 A20 1.85763 0.00001 0.00000 0.01168 0.01225 1.86988 A21 1.96979 -0.00002 0.00000 -0.01006 -0.01181 1.95798 A22 1.83991 -0.00001 0.00000 -0.00972 -0.00999 1.82992 A23 1.94899 0.00001 0.00000 0.01278 0.01291 1.96189 A24 1.90627 0.00000 0.00000 -0.00191 -0.00094 1.90533 A25 1.96939 0.00002 0.00000 0.01197 0.01011 1.97950 A26 1.93417 -0.00002 0.00000 -0.00417 -0.00353 1.93065 A27 1.85779 0.00001 0.00000 -0.00921 -0.00873 1.84906 A28 1.94908 0.00001 0.00000 0.00425 0.00440 1.95348 A29 1.90641 -0.00002 0.00000 -0.01157 -0.01060 1.89581 A30 1.83988 0.00000 0.00000 0.00746 0.00717 1.84705 A31 1.88591 0.00001 0.00000 -0.00072 -0.00046 1.88545 A32 2.12053 -0.00001 0.00000 -0.00759 -0.00773 2.11280 A33 2.27654 0.00000 0.00000 0.00833 0.00821 2.28475 A34 1.89922 0.00000 0.00000 -0.00037 -0.00050 1.89872 A35 1.88596 -0.00001 0.00000 0.00225 0.00229 1.88825 A36 2.12024 0.00002 0.00000 0.00921 0.00918 2.12942 A37 2.27679 -0.00001 0.00000 -0.01156 -0.01159 2.26520 A38 1.73375 -0.00001 0.00000 0.00574 0.00602 1.73977 A39 1.86648 0.00000 0.00000 0.03724 0.03666 1.90314 A40 1.58775 0.00000 0.00000 0.02401 0.02448 1.61222 A41 1.87259 0.00000 0.00000 -0.01187 -0.01174 1.86086 A42 2.08146 0.00000 0.00000 -0.01725 -0.01813 2.06333 A43 2.20591 0.00000 0.00000 -0.00726 -0.00925 2.19666 A44 1.73279 -0.00001 0.00000 -0.01464 -0.01407 1.71872 A45 1.86728 0.00000 0.00000 -0.03937 -0.04004 1.82724 A46 1.58915 0.00001 0.00000 -0.03170 -0.03108 1.55807 A47 1.87247 0.00000 0.00000 0.01195 0.01153 1.88400 A48 2.08108 0.00000 0.00000 0.02045 0.01900 2.10008 A49 2.20565 0.00000 0.00000 0.01388 0.01132 2.21698 D1 -2.96974 -0.00001 0.00000 -0.04761 -0.04848 -3.01822 D2 0.62087 -0.00001 0.00000 0.03414 0.03329 0.65416 D3 -1.18158 0.00000 0.00000 -0.03100 -0.03131 -1.21289 D4 -0.08012 -0.00001 0.00000 -0.05570 -0.05606 -0.13618 D5 -2.77270 -0.00001 0.00000 0.02605 0.02571 -2.74700 D6 1.70804 0.00000 0.00000 -0.03909 -0.03889 1.66914 D7 0.00066 0.00000 0.00000 -0.01907 -0.01905 -0.01839 D8 2.89099 0.00000 0.00000 0.00053 0.00098 2.89198 D9 -2.89033 0.00000 0.00000 -0.01116 -0.01162 -2.90195 D10 0.00000 0.00000 0.00000 0.00844 0.00841 0.00841 D11 -0.58793 0.00001 0.00000 -0.09852 -0.09875 -0.68669 D12 -2.78840 0.00000 0.00000 -0.11017 -0.10974 -2.89814 D13 1.50287 0.00000 0.00000 -0.11184 -0.11169 1.39118 D14 2.98736 0.00000 0.00000 -0.02306 -0.02400 2.96336 D15 0.78690 -0.00001 0.00000 -0.03470 -0.03498 0.75191 D16 -1.20501 -0.00001 0.00000 -0.03637 -0.03694 -1.24195 D17 1.17107 0.00001 0.00000 -0.04090 -0.04184 1.12923 D18 -1.02940 -0.00001 0.00000 -0.05255 -0.05282 -1.08222 D19 -3.02131 0.00000 0.00000 -0.05422 -0.05478 -3.07608 D20 2.95808 0.00000 0.00000 -0.02073 -0.02053 2.93755 D21 1.01368 0.00000 0.00000 -0.02111 -0.02144 0.99224 D22 -1.23281 0.00000 0.00000 -0.03288 -0.03317 -1.26599 D23 -1.21464 0.00001 0.00000 -0.01270 -0.01268 -1.22732 D24 3.12414 0.00001 0.00000 -0.01308 -0.01359 3.11055 D25 0.87765 0.00001 0.00000 -0.02485 -0.02532 0.85233 D26 0.85049 0.00000 0.00000 -0.01473 -0.01487 0.83562 D27 -1.09391 0.00000 0.00000 -0.01511 -0.01578 -1.10969 D28 2.94279 0.00000 0.00000 -0.02688 -0.02751 2.91527 D29 2.97069 0.00000 0.00000 -0.04623 -0.04551 2.92518 D30 0.08171 0.00000 0.00000 -0.06557 -0.06533 0.01639 D31 -0.62160 0.00000 0.00000 0.05014 0.05127 -0.57033 D32 2.77261 0.00000 0.00000 0.03080 0.03145 2.80406 D33 1.18244 0.00000 0.00000 -0.02018 -0.02018 1.16226 D34 -1.70654 0.00000 0.00000 -0.03952 -0.04000 -1.74654 D35 2.78853 0.00000 0.00000 -0.10509 -0.10559 2.68294 D36 -1.50283 0.00000 0.00000 -0.11153 -0.11177 -1.61459 D37 0.58795 0.00000 0.00000 -0.11208 -0.11186 0.47609 D38 -0.78824 0.00001 0.00000 -0.01311 -0.01294 -0.80118 D39 1.20358 0.00001 0.00000 -0.01955 -0.01912 1.18447 D40 -2.98882 0.00001 0.00000 -0.02010 -0.01921 -3.00804 D41 1.02846 0.00000 0.00000 -0.03558 -0.03513 0.99332 D42 3.02028 0.00000 0.00000 -0.04202 -0.04131 2.97897 D43 -1.17213 0.00000 0.00000 -0.04256 -0.04140 -1.21353 D44 -2.96089 -0.00001 0.00000 -0.02477 -0.02512 -2.98601 D45 -1.01677 -0.00001 0.00000 -0.02915 -0.02899 -1.04575 D46 1.23023 -0.00001 0.00000 -0.03763 -0.03745 1.19278 D47 1.21161 0.00001 0.00000 -0.01757 -0.01774 1.19387 D48 -3.12745 0.00000 0.00000 -0.02195 -0.02161 3.13413 D49 -0.88046 0.00000 0.00000 -0.03043 -0.03007 -0.91053 D50 -0.85338 0.00001 0.00000 -0.01217 -0.01197 -0.86535 D51 1.09074 0.00001 0.00000 -0.01656 -0.01583 1.07491 D52 -2.94545 0.00001 0.00000 -0.02503 -0.02429 -2.96974 D53 0.00011 0.00000 0.00000 0.12946 0.12927 0.12938 D54 2.19255 0.00000 0.00000 0.13674 0.13620 2.32875 D55 -2.06246 0.00000 0.00000 0.14124 0.14100 -1.92146 D56 -2.19246 0.00000 0.00000 0.13095 0.13133 -2.06114 D57 -0.00002 0.00000 0.00000 0.13823 0.13826 0.13824 D58 2.02816 0.00000 0.00000 0.14273 0.14306 2.17121 D59 2.06264 0.00000 0.00000 0.13655 0.13661 2.19925 D60 -2.02810 0.00000 0.00000 0.14383 0.14355 -1.88456 D61 0.00007 0.00000 0.00000 0.14833 0.14834 0.14842 D62 0.12229 0.00001 0.00000 -0.01252 -0.01269 0.10960 D63 -3.03859 0.00000 0.00000 -0.01153 -0.01180 -3.05039 D64 1.86502 -0.00001 0.00000 -0.02927 -0.02974 1.83528 D65 -0.07500 0.00000 0.00000 0.01586 0.01606 -0.05894 D66 -2.73435 -0.00001 0.00000 -0.07016 -0.07044 -2.80479 D67 -1.25497 0.00000 0.00000 -0.03011 -0.03048 -1.28545 D68 3.08820 0.00000 0.00000 0.01501 0.01532 3.10351 D69 0.42885 0.00000 0.00000 -0.07101 -0.07119 0.35766 D70 -0.12175 -0.00001 0.00000 0.00474 0.00490 -0.11685 D71 3.03898 0.00000 0.00000 0.00998 0.01028 3.04926 D72 -1.86604 0.00000 0.00000 -0.03385 -0.03344 -1.89949 D73 0.07352 0.00000 0.00000 0.00544 0.00530 0.07882 D74 2.73432 0.00001 0.00000 -0.06132 -0.06110 2.67321 D75 1.25410 0.00000 0.00000 -0.03940 -0.03905 1.21505 D76 -3.08952 0.00000 0.00000 -0.00010 -0.00031 -3.08983 D77 -0.42872 0.00000 0.00000 -0.06686 -0.06671 -0.49544 D78 0.00168 0.00000 0.00000 0.03218 0.03196 0.03364 D79 1.84761 -0.00001 0.00000 0.00445 0.00442 1.85203 D80 -1.82061 -0.00001 0.00000 0.10071 0.10116 -1.71944 D81 -1.84505 0.00001 0.00000 0.01528 0.01504 -1.83001 D82 0.00088 0.00000 0.00000 -0.01245 -0.01250 -0.01161 D83 2.61585 0.00000 0.00000 0.08381 0.08425 2.70010 D84 1.82155 0.00001 0.00000 0.09191 0.09129 1.91283 D85 -2.61571 0.00000 0.00000 0.06418 0.06375 -2.55196 D86 -0.00074 0.00000 0.00000 0.16044 0.16049 0.15975 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.192150 0.001800 NO RMS Displacement 0.045559 0.001200 NO Predicted change in Energy=-1.906997D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439569 0.316960 2.616525 2 6 0 0.273685 0.813724 2.035138 3 6 0 0.737785 -1.878859 1.917546 4 6 0 1.675737 -1.067814 2.541357 5 1 0 2.247531 0.990292 2.893840 6 1 0 0.992174 -2.907249 1.672064 7 1 0 0.117762 1.888278 1.974302 8 6 0 -0.734702 -1.547413 1.973989 9 1 0 -1.257734 -1.963273 1.108379 10 1 0 -1.153474 -2.080161 2.838554 11 6 0 -0.987359 -0.021457 2.142831 12 1 0 -1.751822 0.344695 1.452142 13 1 0 -1.383265 0.158859 3.150550 14 1 0 2.666346 -1.454791 2.769859 15 6 0 0.062813 -1.513489 -0.974065 16 8 0 -0.924717 -0.538904 -1.180160 17 6 0 -0.443063 0.690945 -0.730681 18 6 0 0.864553 0.460392 -0.059582 19 6 0 1.165638 -0.892662 -0.225883 20 1 0 1.579804 1.270736 -0.041641 21 1 0 2.145369 -1.345554 -0.223324 22 8 0 -0.085402 -2.640890 -1.368978 23 8 0 -1.065868 1.716851 -0.880535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394299 0.000000 3 C 2.408879 2.734816 0.000000 4 C 1.406778 2.400456 1.388052 0.000000 5 H 1.087696 2.159772 3.385928 2.164946 0.000000 6 H 3.389350 3.807057 1.087456 2.146264 4.273111 7 H 2.151433 1.087511 3.818242 3.389294 2.487538 8 C 2.935335 2.568180 1.510385 2.522327 4.022410 9 H 3.840496 3.303912 2.154988 3.385339 4.919176 10 H 3.538270 3.325182 2.113206 3.019537 4.582311 11 C 2.495774 1.516363 2.544959 2.888903 3.471622 12 H 3.397282 2.159294 3.370302 3.863900 4.300013 13 H 2.877250 2.102017 3.189271 3.351617 3.733612 14 H 2.160462 3.377988 2.150725 1.087783 2.483789 15 C 4.258913 3.809946 2.991738 3.893371 5.099275 16 O 4.553808 3.688347 3.762336 4.570754 5.385078 17 C 3.858491 2.859817 3.874455 4.276538 4.523943 18 C 2.740942 2.204953 3.065485 3.123830 3.303956 19 C 3.101211 2.969772 2.397901 2.819308 3.801142 20 H 2.827579 2.495559 3.803598 3.485670 3.023501 21 H 3.365539 3.642298 2.617065 2.818006 3.896579 22 O 5.192172 4.863261 3.472688 4.568030 6.066274 23 O 4.523974 3.333345 4.900158 5.194237 5.074683 6 7 8 9 10 6 H 0.000000 7 H 4.883955 0.000000 8 C 2.218651 3.539868 0.000000 9 H 2.504179 4.180461 1.093518 0.000000 10 H 2.578483 4.255758 1.098483 1.737250 0.000000 11 C 3.531000 2.212867 1.555919 2.216719 2.179424 12 H 4.260635 2.480049 2.210639 2.385165 2.856586 13 H 4.150861 2.574399 2.171703 2.947824 2.272302 14 H 2.473387 4.278352 3.494154 4.291558 3.871283 15 C 3.131817 4.501990 3.054211 2.506536 4.041848 16 O 4.173572 4.114438 3.316904 2.716089 4.310205 17 C 4.558518 3.010824 3.522859 3.330271 4.574183 18 C 3.788916 2.594849 3.274799 3.426717 4.350406 19 C 2.773239 3.697633 2.979837 2.966344 4.022339 20 H 4.553861 2.565727 4.166732 4.453423 5.195656 21 H 2.713161 4.404364 3.628187 3.706227 4.560385 22 O 3.237290 5.633131 3.576690 2.823265 4.377045 23 O 5.668650 3.095233 4.348953 4.187589 5.315694 11 12 13 14 15 11 C 0.000000 12 H 1.093399 0.000000 13 H 1.097613 1.747844 0.000000 14 H 3.974565 4.949215 4.375859 0.000000 15 C 3.611656 3.554185 4.679780 4.560570 0.000000 16 O 3.363620 2.897216 4.410463 5.416385 1.402679 17 C 3.010123 2.568551 4.028777 5.150377 2.274792 18 C 2.917598 3.023924 3.930465 3.862657 2.318464 19 C 3.317408 3.585860 4.359232 3.397438 1.470179 20 H 3.609987 3.766785 4.495123 4.063693 3.304933 21 H 4.143176 4.566423 5.108576 3.040147 2.220102 22 O 4.473003 4.432763 5.472584 5.109689 1.203726 23 O 3.488355 2.791904 4.333327 6.108528 3.423122 16 17 18 19 20 16 O 0.000000 17 C 1.395188 0.000000 18 C 2.335759 1.487746 0.000000 19 C 2.324945 2.313126 1.396088 0.000000 20 H 3.292968 2.214254 1.081001 2.210377 0.000000 21 H 3.315365 3.332375 2.220077 1.079347 2.682880 22 O 2.271222 3.411227 3.497840 2.434762 4.453712 23 O 2.279940 1.209473 2.445236 3.495389 2.811110 21 22 23 21 H 0.000000 22 O 2.822544 0.000000 23 O 4.485788 4.493306 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 2.316456 0.665269 -0.746743 2 6 0 1.374600 1.347517 0.022357 3 6 0 1.450976 -1.381512 0.182949 4 6 0 2.341045 -0.739006 -0.666553 5 1 0 2.838240 1.171136 -1.556016 6 1 0 1.316628 -2.458110 0.109142 7 1 0 1.252224 2.420803 -0.103180 8 6 0 1.010780 -0.737849 1.476466 9 1 0 0.025720 -1.106465 1.775734 10 1 0 1.693499 -1.089692 2.261810 11 6 0 1.067321 0.815564 1.408706 12 1 0 0.157395 1.274889 1.804402 13 1 0 1.883896 1.165023 2.053562 14 1 0 2.890504 -1.307997 -1.413289 15 6 0 -1.504848 -1.136621 -0.209002 16 8 0 -2.039362 0.005228 0.405801 17 6 0 -1.470486 1.137696 -0.177677 18 6 0 -0.400188 0.691860 -1.109923 19 6 0 -0.440361 -0.703558 -1.125926 20 1 0 -0.155508 1.327991 -1.948988 21 1 0 -0.106791 -1.354288 -1.919823 22 8 0 -1.912707 -2.236245 0.061987 23 8 0 -1.831379 2.256087 0.108301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1935680 0.8569005 0.6605663 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.8115586051 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.83D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007047 -0.000972 0.003097 Ang= 0.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.678720117 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0092 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 -0.000647233 -0.001803258 -0.001148990 2 6 0.000156360 0.000350931 0.003107224 3 6 0.001515264 -0.000360720 -0.001582931 4 6 -0.000518580 0.001427324 0.001439577 5 1 0.000115307 -0.000338704 -0.000037500 6 1 0.000078577 -0.000184688 0.000669507 7 1 0.000635667 0.000125643 -0.000380084 8 6 0.000960343 0.000397006 0.000248034 9 1 -0.000064539 0.000429318 -0.000316660 10 1 0.000550114 0.000096446 0.000269906 11 6 -0.001937427 0.000379262 0.000006457 12 1 -0.000280153 -0.000696950 -0.000223437 13 1 -0.000402055 0.000853471 -0.000319947 14 1 -0.000048020 -0.000273917 -0.000504522 15 6 0.000670783 -0.003302826 -0.000298468 16 8 -0.001273825 0.003497212 0.000327901 17 6 -0.005548603 0.009149806 -0.001486097 18 6 -0.001211355 0.001017951 -0.002077716 19 6 0.000817246 -0.000954951 0.000716941 20 1 0.000090474 -0.000074414 0.000989585 21 1 -0.000050053 -0.000020772 -0.000853455 22 8 0.000318347 0.001246243 0.000496792 23 8 0.006073362 -0.010959415 0.000957883 ------------------------------------------------------------------- Cartesian Forces: Max 0.010959415 RMS 0.002237725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012540346 RMS 0.001089543 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 21 22 30 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02401 0.00154 0.00264 0.00467 0.00997 Eigenvalues --- 0.01249 0.01295 0.01418 0.01712 0.02235 Eigenvalues --- 0.02348 0.02481 0.02657 0.03076 0.03289 Eigenvalues --- 0.03644 0.03686 0.03973 0.04005 0.04223 Eigenvalues --- 0.04261 0.04386 0.04647 0.04850 0.05800 Eigenvalues --- 0.06066 0.06183 0.06578 0.07691 0.08526 Eigenvalues --- 0.09235 0.10545 0.10726 0.11000 0.11198 Eigenvalues --- 0.12451 0.14550 0.16917 0.18305 0.20376 Eigenvalues --- 0.21295 0.22582 0.23563 0.25010 0.25669 Eigenvalues --- 0.27718 0.30467 0.33502 0.36689 0.38374 Eigenvalues --- 0.39031 0.39169 0.39224 0.39296 0.39430 Eigenvalues --- 0.39467 0.39597 0.39741 0.39989 0.51413 Eigenvalues --- 0.53968 0.63312 0.76712 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D83 D31 1 0.57820 0.55282 -0.15673 0.13863 0.13384 D32 D5 D37 D2 D11 1 0.13316 -0.13233 -0.12382 -0.12147 0.11873 RFO step: Lambda0=4.060545985D-05 Lambda=-9.61540383D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02846106 RMS(Int)= 0.00059260 Iteration 2 RMS(Cart)= 0.00063021 RMS(Int)= 0.00027043 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00027043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63484 0.00008 0.00000 -0.00259 -0.00249 2.63235 R2 2.65843 -0.00105 0.00000 -0.00729 -0.00702 2.65140 R3 2.05545 -0.00013 0.00000 -0.00001 -0.00001 2.05544 R4 2.05510 0.00005 0.00000 -0.00005 -0.00005 2.05505 R5 2.86551 0.00079 0.00000 -0.00164 -0.00168 2.86383 R6 4.16676 0.00104 0.00000 0.10101 0.10109 4.26785 R7 2.62304 -0.00054 0.00000 0.00469 0.00485 2.62788 R8 2.05499 0.00004 0.00000 0.00003 0.00003 2.05502 R9 2.85421 0.00012 0.00000 0.00656 0.00642 2.86063 R10 4.53138 -0.00007 0.00000 -0.14247 -0.14257 4.38881 R11 2.05561 -0.00005 0.00000 -0.00016 -0.00016 2.05545 R12 2.06645 0.00012 0.00000 -0.00001 -0.00001 2.06644 R13 2.07583 -0.00004 0.00000 -0.00075 -0.00075 2.07508 R14 2.94026 0.00033 0.00000 0.00428 0.00404 2.94430 R15 2.06622 0.00010 0.00000 0.00019 0.00019 2.06641 R16 2.07419 -0.00001 0.00000 0.00042 0.00042 2.07461 R17 2.65068 0.00223 0.00000 0.00032 0.00027 2.65095 R18 2.77824 0.00024 0.00000 0.01203 0.01211 2.79034 R19 2.27471 -0.00137 0.00000 -0.00298 -0.00298 2.27174 R20 2.63652 -0.00155 0.00000 0.00522 0.00511 2.64163 R21 2.81143 -0.00046 0.00000 -0.00991 -0.00993 2.80150 R22 2.28557 -0.01254 0.00000 -0.01478 -0.01478 2.27079 R23 2.63822 0.00084 0.00000 0.00430 0.00438 2.64261 R24 2.04279 0.00002 0.00000 -0.00104 -0.00104 2.04175 R25 2.03967 -0.00004 0.00000 0.00102 0.00102 2.04069 A1 2.05873 0.00084 0.00000 0.00918 0.00919 2.06792 A2 2.10237 -0.00003 0.00000 -0.00381 -0.00383 2.09853 A3 2.09241 -0.00082 0.00000 -0.00424 -0.00418 2.08823 A4 2.08892 0.00011 0.00000 -0.00180 -0.00208 2.08684 A5 2.05957 0.00006 0.00000 0.01532 0.01450 2.07407 A6 1.68601 -0.00034 0.00000 -0.02025 -0.02011 1.66591 A7 2.01413 0.00005 0.00000 0.01136 0.01105 2.02518 A8 1.71491 -0.00024 0.00000 -0.00024 -0.00013 1.71478 A9 1.77426 0.00017 0.00000 -0.02836 -0.02813 1.74613 A10 2.08972 0.00021 0.00000 -0.00038 -0.00097 2.08875 A11 2.11036 -0.00065 0.00000 -0.01883 -0.01996 2.09040 A12 1.61165 0.00050 0.00000 0.03061 0.03100 1.64265 A13 2.03088 0.00031 0.00000 -0.00190 -0.00244 2.02844 A14 1.71673 -0.00006 0.00000 0.00294 0.00302 1.71975 A15 1.68817 -0.00011 0.00000 0.02710 0.02727 1.71544 A16 2.07800 -0.00016 0.00000 -0.00668 -0.00666 2.07135 A17 2.08500 0.00053 0.00000 0.00383 0.00380 2.08880 A18 2.09660 -0.00043 0.00000 -0.00053 -0.00061 2.09599 A19 1.93186 -0.00033 0.00000 0.00013 0.00038 1.93224 A20 1.86988 -0.00062 0.00000 -0.00864 -0.00844 1.86144 A21 1.95798 0.00135 0.00000 0.01184 0.01119 1.96917 A22 1.82992 0.00047 0.00000 0.00750 0.00739 1.83731 A23 1.96189 -0.00061 0.00000 -0.01196 -0.01197 1.94992 A24 1.90533 -0.00035 0.00000 0.00087 0.00131 1.90664 A25 1.97950 -0.00149 0.00000 -0.00921 -0.00983 1.96967 A26 1.93065 0.00112 0.00000 0.00551 0.00569 1.93634 A27 1.84906 0.00000 0.00000 0.00493 0.00511 1.85417 A28 1.95348 0.00001 0.00000 -0.00583 -0.00585 1.94763 A29 1.89581 0.00081 0.00000 0.01015 0.01058 1.90638 A30 1.84705 -0.00039 0.00000 -0.00442 -0.00451 1.84254 A31 1.88545 -0.00064 0.00000 -0.00054 -0.00042 1.88503 A32 2.11280 0.00051 0.00000 0.00553 0.00547 2.11827 A33 2.28475 0.00014 0.00000 -0.00498 -0.00504 2.27971 A34 1.89872 0.00013 0.00000 0.00061 0.00057 1.89929 A35 1.88825 0.00051 0.00000 -0.00111 -0.00114 1.88711 A36 2.12942 -0.00109 0.00000 -0.00708 -0.00708 2.12234 A37 2.26520 0.00057 0.00000 0.00831 0.00831 2.27352 A38 1.73977 0.00001 0.00000 -0.00064 -0.00052 1.73925 A39 1.90314 0.00011 0.00000 -0.02136 -0.02158 1.88156 A40 1.61222 -0.00012 0.00000 -0.01812 -0.01795 1.59428 A41 1.86086 0.00014 0.00000 0.00760 0.00772 1.86858 A42 2.06333 0.00018 0.00000 0.01226 0.01195 2.07529 A43 2.19666 -0.00029 0.00000 0.00549 0.00465 2.20131 A44 1.71872 0.00036 0.00000 0.01016 0.01044 1.72915 A45 1.82724 -0.00027 0.00000 0.02500 0.02469 1.85192 A46 1.55807 0.00003 0.00000 0.02386 0.02410 1.58217 A47 1.88400 -0.00014 0.00000 -0.00745 -0.00767 1.87633 A48 2.10008 -0.00002 0.00000 -0.01298 -0.01367 2.08641 A49 2.21698 0.00013 0.00000 -0.00577 -0.00698 2.21000 D1 -3.01822 0.00057 0.00000 0.03539 0.03491 -2.98331 D2 0.65416 0.00011 0.00000 -0.01853 -0.01890 0.63525 D3 -1.21289 0.00010 0.00000 0.02221 0.02203 -1.19086 D4 -0.13618 0.00043 0.00000 0.03967 0.03945 -0.09674 D5 -2.74700 -0.00003 0.00000 -0.01425 -0.01437 -2.76137 D6 1.66914 -0.00004 0.00000 0.02650 0.02656 1.69571 D7 -0.01839 0.00034 0.00000 0.01530 0.01529 -0.00310 D8 2.89198 0.00000 0.00000 -0.00112 -0.00093 2.89105 D9 -2.90195 0.00037 0.00000 0.01099 0.01075 -2.89121 D10 0.00841 0.00003 0.00000 -0.00543 -0.00547 0.00294 D11 -0.68669 0.00043 0.00000 0.05939 0.05921 -0.62747 D12 -2.89814 0.00067 0.00000 0.07001 0.07018 -2.82796 D13 1.39118 0.00058 0.00000 0.06986 0.06992 1.46111 D14 2.96336 -0.00003 0.00000 0.01177 0.01125 2.97462 D15 0.75191 0.00022 0.00000 0.02239 0.02222 0.77414 D16 -1.24195 0.00013 0.00000 0.02224 0.02196 -1.21999 D17 1.12923 0.00014 0.00000 0.02370 0.02325 1.15247 D18 -1.08222 0.00039 0.00000 0.03432 0.03421 -1.04801 D19 -3.07608 0.00030 0.00000 0.03417 0.03395 -3.04213 D20 2.93755 -0.00023 0.00000 0.01136 0.01141 2.94896 D21 0.99224 -0.00041 0.00000 0.01006 0.00992 1.00216 D22 -1.26599 -0.00007 0.00000 0.01987 0.01974 -1.24625 D23 -1.22732 -0.00025 0.00000 0.00457 0.00455 -1.22277 D24 3.11055 -0.00044 0.00000 0.00327 0.00305 3.11361 D25 0.85233 -0.00009 0.00000 0.01308 0.01287 0.86520 D26 0.83562 -0.00023 0.00000 0.00870 0.00860 0.84423 D27 -1.10969 -0.00042 0.00000 0.00739 0.00711 -1.10258 D28 2.91527 -0.00007 0.00000 0.01721 0.01693 2.93220 D29 2.92518 0.00025 0.00000 0.03260 0.03295 2.95813 D30 0.01639 0.00046 0.00000 0.04855 0.04864 0.06503 D31 -0.57033 -0.00011 0.00000 -0.03678 -0.03620 -0.60653 D32 2.80406 0.00011 0.00000 -0.02083 -0.02051 2.78355 D33 1.16226 -0.00002 0.00000 0.01119 0.01118 1.17344 D34 -1.74654 0.00020 0.00000 0.02714 0.02688 -1.71966 D35 2.68294 0.00012 0.00000 0.06505 0.06485 2.74779 D36 -1.61459 0.00017 0.00000 0.06924 0.06913 -1.54546 D37 0.47609 0.00014 0.00000 0.07169 0.07182 0.54791 D38 -0.80118 -0.00024 0.00000 -0.00165 -0.00155 -0.80273 D39 1.18447 -0.00019 0.00000 0.00253 0.00274 1.18720 D40 -3.00804 -0.00022 0.00000 0.00499 0.00543 -3.00261 D41 0.99332 -0.00029 0.00000 0.01575 0.01598 1.00931 D42 2.97897 -0.00024 0.00000 0.01994 0.02027 2.99924 D43 -1.21353 -0.00027 0.00000 0.02240 0.02296 -1.19057 D44 -2.98601 0.00045 0.00000 0.01556 0.01540 -2.97060 D45 -1.04575 0.00035 0.00000 0.01760 0.01762 -1.02813 D46 1.19278 0.00044 0.00000 0.02402 0.02406 1.21684 D47 1.19387 0.00015 0.00000 0.00959 0.00954 1.20341 D48 3.13413 0.00004 0.00000 0.01163 0.01176 -3.13730 D49 -0.91053 0.00013 0.00000 0.01805 0.01820 -0.89233 D50 -0.86535 -0.00014 0.00000 0.00472 0.00486 -0.86048 D51 1.07491 -0.00024 0.00000 0.00676 0.00708 1.08199 D52 -2.96974 -0.00015 0.00000 0.01318 0.01352 -2.95622 D53 0.12938 -0.00023 0.00000 -0.07940 -0.07948 0.04989 D54 2.32875 0.00010 0.00000 -0.08422 -0.08445 2.24430 D55 -1.92146 0.00013 0.00000 -0.08671 -0.08685 -2.00831 D56 -2.06114 -0.00038 0.00000 -0.07951 -0.07932 -2.14046 D57 0.13824 -0.00006 0.00000 -0.08432 -0.08428 0.05395 D58 2.17121 -0.00002 0.00000 -0.08682 -0.08669 2.08452 D59 2.19925 -0.00038 0.00000 -0.08226 -0.08220 2.11705 D60 -1.88456 -0.00006 0.00000 -0.08708 -0.08716 -1.97172 D61 0.14842 -0.00003 0.00000 -0.08958 -0.08957 0.05885 D62 0.10960 -0.00004 0.00000 0.00942 0.00933 0.11894 D63 -3.05039 0.00008 0.00000 0.00962 0.00948 -3.04091 D64 1.83528 0.00001 0.00000 0.01913 0.01893 1.85420 D65 -0.05894 0.00020 0.00000 -0.00997 -0.00986 -0.06880 D66 -2.80479 0.00026 0.00000 0.05074 0.05054 -2.75425 D67 -1.28545 -0.00013 0.00000 0.01875 0.01860 -1.26686 D68 3.10351 0.00006 0.00000 -0.01035 -0.01018 3.09333 D69 0.35766 0.00012 0.00000 0.05035 0.05021 0.40787 D70 -0.11685 -0.00013 0.00000 -0.00551 -0.00544 -0.12228 D71 3.04926 -0.00013 0.00000 -0.00996 -0.00982 3.03944 D72 -1.89949 0.00008 0.00000 0.02034 0.02049 -1.87899 D73 0.07882 0.00025 0.00000 -0.00080 -0.00083 0.07799 D74 2.67321 0.00018 0.00000 0.03872 0.03878 2.71199 D75 1.21505 0.00005 0.00000 0.02494 0.02508 1.24013 D76 -3.08983 0.00021 0.00000 0.00380 0.00375 -3.08608 D77 -0.49544 0.00014 0.00000 0.04332 0.04336 -0.45207 D78 0.03364 -0.00032 0.00000 -0.01848 -0.01859 0.01504 D79 1.85203 -0.00008 0.00000 0.00017 0.00014 1.85217 D80 -1.71944 -0.00019 0.00000 -0.06794 -0.06776 -1.78721 D81 -1.83001 -0.00043 0.00000 -0.01229 -0.01243 -1.84244 D82 -0.01161 -0.00020 0.00000 0.00636 0.00631 -0.00531 D83 2.70010 -0.00031 0.00000 -0.06175 -0.06160 2.63850 D84 1.91283 -0.00056 0.00000 -0.05858 -0.05884 1.85400 D85 -2.55196 -0.00033 0.00000 -0.03993 -0.04010 -2.59206 D86 0.15975 -0.00043 0.00000 -0.10804 -0.10801 0.05174 Item Value Threshold Converged? Maximum Force 0.012540 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.122368 0.001800 NO RMS Displacement 0.028451 0.001200 NO Predicted change in Energy=-5.490298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429772 0.314727 2.635046 2 6 0 0.258239 0.818342 2.074442 3 6 0 0.757014 -1.863023 1.873527 4 6 0 1.684679 -1.060916 2.529177 5 1 0 2.231203 0.989484 2.927422 6 1 0 1.011490 -2.891936 1.630275 7 1 0 0.111656 1.894201 2.013896 8 6 0 -0.719429 -1.546779 1.981412 9 1 0 -1.269556 -1.977125 1.140024 10 1 0 -1.090266 -2.074907 2.869869 11 6 0 -1.001308 -0.022186 2.135379 12 1 0 -1.739250 0.326105 1.407455 13 1 0 -1.448019 0.165207 3.120558 14 1 0 2.680724 -1.442100 2.742908 15 6 0 0.036912 -1.518278 -0.958132 16 8 0 -0.931770 -0.527151 -1.175455 17 6 0 -0.424381 0.701744 -0.743627 18 6 0 0.871843 0.453805 -0.068266 19 6 0 1.152539 -0.909126 -0.206724 20 1 0 1.598219 1.252355 -0.022849 21 1 0 2.130845 -1.364896 -0.243419 22 8 0 -0.124330 -2.645845 -1.342534 23 8 0 -1.025464 1.727515 -0.918159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392980 0.000000 3 C 2.403146 2.734751 0.000000 4 C 1.403061 2.402733 1.390616 0.000000 5 H 1.087692 2.156258 3.379456 2.159035 0.000000 6 H 3.386328 3.811934 1.087470 2.147986 4.270330 7 H 2.148952 1.087485 3.814829 3.387127 2.479016 8 C 2.917448 2.560916 1.513781 2.513134 4.004222 9 H 3.843702 3.319930 2.158247 3.390676 4.924518 10 H 3.480816 3.289690 2.109510 2.973981 4.519509 11 C 2.504661 1.515474 2.559090 2.906641 3.478497 12 H 3.398500 2.162667 3.352736 3.860748 4.302890 13 H 2.922287 2.105294 3.245147 3.415686 3.775369 14 H 2.159388 3.380071 2.152594 1.087699 2.479660 15 C 4.267423 3.834748 2.942055 3.884024 5.118722 16 O 4.561310 3.713261 3.732671 4.566728 5.397979 17 C 3.873383 2.901909 3.850093 4.273915 4.539991 18 C 2.763788 2.258450 3.025134 3.114770 3.333010 19 C 3.106499 2.997939 2.322457 2.791302 3.819831 20 H 2.823460 2.526369 3.742920 3.445509 3.028839 21 H 3.405613 3.694004 2.572354 2.824669 3.950621 22 O 5.196283 4.880848 3.425292 4.557922 6.082489 23 O 4.544163 3.380850 4.884946 5.196570 5.093040 6 7 8 9 10 6 H 0.000000 7 H 4.885077 0.000000 8 C 2.220095 3.540070 0.000000 9 H 2.506071 4.202209 1.093513 0.000000 10 H 2.573229 4.234515 1.098087 1.741859 0.000000 11 C 3.541462 2.219456 1.558058 2.210085 2.181984 12 H 4.239340 2.500509 2.208429 2.365798 2.885255 13 H 4.197173 2.578120 2.181604 2.923004 2.282311 14 H 2.475141 4.273461 3.485954 4.296534 3.825824 15 C 3.088137 4.525876 3.035421 2.513892 4.029139 16 O 4.152178 4.138072 3.324235 2.752810 4.334203 17 C 4.540008 3.051757 3.545243 3.382130 4.605491 18 C 3.754800 2.643487 3.276532 3.457596 4.344755 19 C 2.706658 3.724679 2.949373 2.969999 3.981789 20 H 4.500247 2.601954 4.150145 4.472801 5.163956 21 H 2.663745 4.449079 3.620361 3.721755 4.535662 22 O 3.191902 5.650957 3.551155 2.814572 4.359282 23 O 5.655353 3.149249 4.384310 4.245003 5.367660 11 12 13 14 15 11 C 0.000000 12 H 1.093497 0.000000 13 H 1.097837 1.745115 0.000000 14 H 3.992820 4.944305 4.446637 0.000000 15 C 3.589708 3.486044 4.655627 4.548983 0.000000 16 O 3.349842 2.837515 4.381963 5.407477 1.402820 17 C 3.024168 2.548948 4.033315 5.137477 2.277565 18 C 2.931094 3.001977 3.953941 3.843072 2.319070 19 C 3.303205 3.534658 4.357511 3.364482 1.476585 20 H 3.611086 3.747319 4.510262 4.010151 3.314943 21 H 4.155951 4.534589 5.144495 3.037511 2.217859 22 O 4.443934 4.359230 5.438139 5.099820 1.202152 23 O 3.519393 2.807476 4.350930 6.098008 3.415467 16 17 18 19 20 16 O 0.000000 17 C 1.397892 0.000000 18 C 2.332629 1.482492 0.000000 19 C 2.329954 2.317292 1.398407 0.000000 20 H 3.300907 2.216665 1.080448 2.214598 0.000000 21 H 3.309096 3.324212 2.218882 1.079887 2.679990 22 O 2.273485 3.413952 3.496276 2.436524 4.461469 23 O 2.271233 1.201652 2.438120 3.493094 2.812662 21 22 23 21 H 0.000000 22 O 2.816860 0.000000 23 O 4.469962 4.485355 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 2.331075 0.678032 -0.718502 2 6 0 1.404204 1.358408 0.067878 3 6 0 1.417597 -1.375558 0.132049 4 6 0 2.334986 -0.724637 -0.685579 5 1 0 2.865629 1.199135 -1.509563 6 1 0 1.287269 -2.451662 0.044842 7 1 0 1.283724 2.432436 -0.052831 8 6 0 1.021161 -0.758968 1.456506 9 1 0 0.050061 -1.139551 1.784978 10 1 0 1.741378 -1.122982 2.201204 11 6 0 1.051556 0.798590 1.431294 12 1 0 0.114133 1.225341 1.798525 13 1 0 1.827962 1.156246 2.120150 14 1 0 2.874660 -1.279783 -1.449551 15 6 0 -1.496165 -1.136168 -0.197149 16 8 0 -2.038231 0.008159 0.406659 17 6 0 -1.478042 1.141314 -0.190207 18 6 0 -0.404747 0.694960 -1.110310 19 6 0 -0.423089 -0.703321 -1.114457 20 1 0 -0.129665 1.330855 -1.939366 21 1 0 -0.124327 -1.349100 -1.926779 22 8 0 -1.897235 -2.236468 0.074239 23 8 0 -1.857289 2.248703 0.081509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959994 0.8571121 0.6603032 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0835714612 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003371 0.000891 -0.000998 Ang= -0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679258439 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0092 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 -0.000109914 0.000231184 -0.000222480 2 6 0.000117727 -0.000027629 0.000402552 3 6 0.000076563 0.000361097 -0.000490226 4 6 -0.000115228 -0.000337475 0.000122660 5 1 -0.000002338 0.000009624 0.000015236 6 1 -0.000064643 0.000006314 0.000028915 7 1 0.000009907 -0.000003586 -0.000028415 8 6 0.000034919 -0.000161134 0.000032451 9 1 -0.000096419 -0.000097532 0.000101922 10 1 0.000147756 0.000060230 0.000084533 11 6 0.000038001 -0.000033189 -0.000036869 12 1 0.000111252 0.000072350 -0.000108983 13 1 -0.000155912 -0.000028304 -0.000080500 14 1 0.000016459 0.000035027 -0.000014730 15 6 -0.000048174 0.000195629 -0.000044202 16 8 0.000114204 -0.000210342 0.000119349 17 6 0.000362997 -0.000611007 0.000134993 18 6 0.000067953 -0.000138282 -0.000395275 19 6 -0.000127342 0.000036962 0.000564940 20 1 -0.000003548 -0.000040089 0.000139889 21 1 0.000000975 0.000047897 -0.000189752 22 8 -0.000050517 -0.000046009 0.000000850 23 8 -0.000324678 0.000678264 -0.000136859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678264 RMS 0.000200578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000761471 RMS 0.000079915 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 14 15 16 17 22 23 26 28 30 31 32 33 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02294 0.00120 0.00276 0.00493 0.01004 Eigenvalues --- 0.01255 0.01292 0.01400 0.01716 0.02242 Eigenvalues --- 0.02341 0.02481 0.02667 0.03078 0.03285 Eigenvalues --- 0.03648 0.03665 0.03959 0.04014 0.04228 Eigenvalues --- 0.04245 0.04363 0.04673 0.04862 0.05821 Eigenvalues --- 0.06022 0.06203 0.06580 0.07691 0.08545 Eigenvalues --- 0.09222 0.10538 0.10718 0.10995 0.11225 Eigenvalues --- 0.12460 0.14555 0.16924 0.18255 0.20363 Eigenvalues --- 0.21301 0.22587 0.23546 0.25028 0.25680 Eigenvalues --- 0.27754 0.30445 0.33421 0.36644 0.38374 Eigenvalues --- 0.39031 0.39169 0.39224 0.39297 0.39427 Eigenvalues --- 0.39466 0.39596 0.39742 0.39984 0.51377 Eigenvalues --- 0.54007 0.63328 0.77023 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D5 D32 1 0.57313 0.56054 -0.15689 -0.13894 0.13413 D31 D83 D37 D2 D36 1 0.13240 0.13126 -0.12769 -0.12598 -0.11845 RFO step: Lambda0=3.353935416D-07 Lambda=-1.32216750D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02190320 RMS(Int)= 0.00031019 Iteration 2 RMS(Cart)= 0.00035004 RMS(Int)= 0.00010467 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63235 -0.00022 0.00000 -0.00580 -0.00571 2.62664 R2 2.65140 0.00014 0.00000 0.00251 0.00269 2.65409 R3 2.05544 0.00001 0.00000 0.00004 0.00004 2.05548 R4 2.05505 0.00000 0.00000 -0.00008 -0.00008 2.05496 R5 2.86383 0.00003 0.00000 -0.00238 -0.00244 2.86139 R6 4.26785 0.00004 0.00000 0.07591 0.07588 4.34373 R7 2.62788 -0.00010 0.00000 0.00113 0.00121 2.62909 R8 2.05502 -0.00003 0.00000 -0.00009 -0.00009 2.05493 R9 2.86063 -0.00011 0.00000 0.00049 0.00044 2.86107 R10 4.38881 -0.00024 0.00000 -0.06827 -0.06826 4.32054 R11 2.05545 0.00000 0.00000 0.00000 0.00000 2.05546 R12 2.06644 0.00001 0.00000 0.00009 0.00009 2.06653 R13 2.07508 -0.00001 0.00000 -0.00043 -0.00043 2.07465 R14 2.94430 0.00004 0.00000 0.00103 0.00089 2.94520 R15 2.06641 0.00002 0.00000 0.00012 0.00012 2.06653 R16 2.07461 -0.00001 0.00000 0.00017 0.00017 2.07478 R17 2.65095 -0.00019 0.00000 -0.00771 -0.00779 2.64316 R18 2.79034 -0.00002 0.00000 0.00621 0.00621 2.79655 R19 2.27174 0.00005 0.00000 0.00037 0.00037 2.27211 R20 2.64163 0.00003 0.00000 0.00507 0.00502 2.64666 R21 2.80150 -0.00006 0.00000 -0.00749 -0.00744 2.79406 R22 2.27079 0.00076 0.00000 0.00353 0.00353 2.27433 R23 2.64261 -0.00018 0.00000 -0.00260 -0.00256 2.64004 R24 2.04175 -0.00002 0.00000 -0.00086 -0.00086 2.04089 R25 2.04069 -0.00001 0.00000 0.00045 0.00045 2.04114 A1 2.06792 -0.00002 0.00000 0.00165 0.00159 2.06951 A2 2.09853 0.00001 0.00000 -0.00066 -0.00063 2.09790 A3 2.08823 0.00001 0.00000 0.00004 0.00008 2.08831 A4 2.08684 -0.00002 0.00000 0.00196 0.00190 2.08874 A5 2.07407 0.00003 0.00000 0.01110 0.01069 2.08476 A6 1.66591 0.00000 0.00000 -0.01436 -0.01427 1.65163 A7 2.02518 0.00001 0.00000 0.00143 0.00132 2.02650 A8 1.71478 0.00002 0.00000 0.00206 0.00208 1.71686 A9 1.74613 -0.00008 0.00000 -0.01893 -0.01884 1.72729 A10 2.08875 0.00000 0.00000 0.00017 0.00015 2.08890 A11 2.09040 0.00003 0.00000 -0.00822 -0.00862 2.08178 A12 1.64265 0.00002 0.00000 0.01340 0.01346 1.65612 A13 2.02844 -0.00006 0.00000 -0.00343 -0.00348 2.02497 A14 1.71975 0.00002 0.00000 -0.00402 -0.00401 1.71573 A15 1.71544 0.00002 0.00000 0.01843 0.01852 1.73395 A16 2.07135 -0.00001 0.00000 -0.00205 -0.00211 2.06923 A17 2.08880 -0.00003 0.00000 -0.00137 -0.00133 2.08747 A18 2.09599 0.00003 0.00000 0.00257 0.00259 2.09859 A19 1.93224 -0.00001 0.00000 0.00229 0.00245 1.93469 A20 1.86144 0.00001 0.00000 -0.00482 -0.00471 1.85673 A21 1.96917 -0.00003 0.00000 -0.00011 -0.00055 1.96862 A22 1.83731 0.00000 0.00000 0.00306 0.00299 1.84031 A23 1.94992 0.00003 0.00000 0.00044 0.00055 1.95048 A24 1.90664 0.00001 0.00000 -0.00096 -0.00083 1.90582 A25 1.96967 0.00000 0.00000 0.00130 0.00085 1.97052 A26 1.93634 -0.00004 0.00000 -0.00385 -0.00370 1.93264 A27 1.85417 0.00004 0.00000 0.00425 0.00438 1.85855 A28 1.94763 0.00004 0.00000 0.00337 0.00349 1.95112 A29 1.90638 -0.00003 0.00000 -0.00187 -0.00174 1.90464 A30 1.84254 -0.00001 0.00000 -0.00348 -0.00354 1.83900 A31 1.88503 0.00000 0.00000 0.00109 0.00110 1.88613 A32 2.11827 -0.00004 0.00000 0.00229 0.00228 2.12055 A33 2.27971 0.00003 0.00000 -0.00341 -0.00342 2.27629 A34 1.89929 0.00001 0.00000 -0.00006 -0.00009 1.89919 A35 1.88711 -0.00005 0.00000 -0.00182 -0.00174 1.88537 A36 2.12234 0.00007 0.00000 -0.00175 -0.00179 2.12056 A37 2.27352 -0.00003 0.00000 0.00358 0.00354 2.27706 A38 1.73925 -0.00004 0.00000 -0.01125 -0.01120 1.72805 A39 1.88156 -0.00002 0.00000 -0.01777 -0.01790 1.86366 A40 1.59428 0.00000 0.00000 -0.00665 -0.00650 1.58777 A41 1.86858 0.00002 0.00000 0.00492 0.00481 1.87339 A42 2.07529 0.00002 0.00000 0.00786 0.00760 2.08288 A43 2.20131 -0.00001 0.00000 0.00689 0.00655 2.20785 A44 1.72915 -0.00006 0.00000 0.00224 0.00227 1.73142 A45 1.85192 0.00006 0.00000 0.01807 0.01797 1.86989 A46 1.58217 0.00004 0.00000 0.00709 0.00719 1.58936 A47 1.87633 0.00001 0.00000 -0.00464 -0.00461 1.87172 A48 2.08641 0.00000 0.00000 -0.00487 -0.00503 2.08138 A49 2.21000 -0.00003 0.00000 -0.00441 -0.00472 2.20528 D1 -2.98331 0.00001 0.00000 0.01521 0.01517 -2.96813 D2 0.63525 -0.00005 0.00000 -0.01852 -0.01864 0.61661 D3 -1.19086 0.00003 0.00000 0.00941 0.00942 -1.18144 D4 -0.09674 0.00003 0.00000 0.01975 0.01975 -0.07699 D5 -2.76137 -0.00004 0.00000 -0.01397 -0.01406 -2.77543 D6 1.69571 0.00005 0.00000 0.01395 0.01400 1.70971 D7 -0.00310 0.00003 0.00000 0.00430 0.00429 0.00120 D8 2.89105 0.00000 0.00000 0.00085 0.00090 2.89195 D9 -2.89121 0.00002 0.00000 -0.00011 -0.00015 -2.89136 D10 0.00294 -0.00001 0.00000 -0.00356 -0.00355 -0.00061 D11 -0.62747 0.00006 0.00000 0.04878 0.04882 -0.57865 D12 -2.82796 0.00003 0.00000 0.04634 0.04645 -2.78150 D13 1.46111 0.00004 0.00000 0.04999 0.05004 1.51115 D14 2.97462 0.00000 0.00000 0.01620 0.01614 2.99076 D15 0.77414 -0.00002 0.00000 0.01376 0.01377 0.78791 D16 -1.21999 -0.00001 0.00000 0.01741 0.01736 -1.20263 D17 1.15247 0.00002 0.00000 0.02378 0.02366 1.17614 D18 -1.04801 -0.00001 0.00000 0.02134 0.02129 -1.02671 D19 -3.04213 0.00001 0.00000 0.02499 0.02488 -3.01725 D20 2.94896 0.00002 0.00000 0.01220 0.01229 2.96125 D21 1.00216 0.00002 0.00000 0.01696 0.01686 1.01902 D22 -1.24625 0.00003 0.00000 0.01745 0.01742 -1.22883 D23 -1.22277 0.00000 0.00000 0.01139 0.01146 -1.21131 D24 3.11361 0.00000 0.00000 0.01614 0.01603 3.12964 D25 0.86520 0.00002 0.00000 0.01663 0.01659 0.88179 D26 0.84423 0.00000 0.00000 0.00852 0.00857 0.85280 D27 -1.10258 0.00000 0.00000 0.01328 0.01314 -1.08944 D28 2.93220 0.00001 0.00000 0.01377 0.01370 2.94590 D29 2.95813 0.00002 0.00000 0.01350 0.01358 2.97171 D30 0.06503 0.00005 0.00000 0.01753 0.01757 0.08260 D31 -0.60653 -0.00006 0.00000 -0.01783 -0.01773 -0.62426 D32 2.78355 -0.00003 0.00000 -0.01379 -0.01374 2.76981 D33 1.17344 -0.00002 0.00000 0.01014 0.01015 1.18360 D34 -1.71966 0.00002 0.00000 0.01418 0.01415 -1.70551 D35 2.74779 0.00008 0.00000 0.05033 0.05024 2.79803 D36 -1.54546 0.00007 0.00000 0.05243 0.05240 -1.49306 D37 0.54791 0.00007 0.00000 0.04800 0.04798 0.59589 D38 -0.80273 0.00001 0.00000 0.02095 0.02096 -0.78177 D39 1.18720 0.00001 0.00000 0.02305 0.02312 1.21032 D40 -3.00261 0.00001 0.00000 0.01862 0.01870 -2.98391 D41 1.00931 0.00003 0.00000 0.02541 0.02544 1.03475 D42 2.99924 0.00002 0.00000 0.02751 0.02760 3.02684 D43 -1.19057 0.00002 0.00000 0.02309 0.02318 -1.16739 D44 -2.97060 0.00000 0.00000 0.01476 0.01471 -2.95589 D45 -1.02813 0.00001 0.00000 0.01572 0.01579 -1.01235 D46 1.21684 0.00000 0.00000 0.01813 0.01819 1.23503 D47 1.20341 -0.00001 0.00000 0.01236 0.01232 1.21573 D48 -3.13730 -0.00001 0.00000 0.01332 0.01340 -3.12391 D49 -0.89233 -0.00001 0.00000 0.01573 0.01580 -0.87653 D50 -0.86048 0.00004 0.00000 0.01234 0.01232 -0.84816 D51 1.08199 0.00004 0.00000 0.01330 0.01339 1.09538 D52 -2.95622 0.00004 0.00000 0.01571 0.01580 -2.94043 D53 0.04989 -0.00008 0.00000 -0.06059 -0.06057 -0.01068 D54 2.24430 -0.00010 0.00000 -0.06202 -0.06206 2.18224 D55 -2.00831 -0.00010 0.00000 -0.06545 -0.06543 -2.07374 D56 -2.14046 -0.00006 0.00000 -0.06393 -0.06387 -2.20433 D57 0.05395 -0.00008 0.00000 -0.06536 -0.06536 -0.01140 D58 2.08452 -0.00009 0.00000 -0.06880 -0.06872 2.01580 D59 2.11705 -0.00008 0.00000 -0.06734 -0.06735 2.04970 D60 -1.97172 -0.00011 0.00000 -0.06877 -0.06884 -2.04056 D61 0.05885 -0.00011 0.00000 -0.07221 -0.07220 -0.01336 D62 0.11894 0.00004 0.00000 0.00630 0.00627 0.12521 D63 -3.04091 0.00002 0.00000 0.00451 0.00447 -3.03644 D64 1.85420 0.00001 0.00000 0.01024 0.01016 1.86436 D65 -0.06880 -0.00003 0.00000 -0.00896 -0.00894 -0.07773 D66 -2.75425 0.00002 0.00000 0.01879 0.01877 -2.73548 D67 -1.26686 0.00003 0.00000 0.01217 0.01209 -1.25476 D68 3.09333 -0.00001 0.00000 -0.00703 -0.00700 3.08633 D69 0.40787 0.00005 0.00000 0.02071 0.02071 0.42858 D70 -0.12228 -0.00003 0.00000 -0.00151 -0.00149 -0.12377 D71 3.03944 -0.00002 0.00000 -0.00227 -0.00222 3.03722 D72 -1.87899 0.00004 0.00000 0.01821 0.01830 -1.86069 D73 0.07799 0.00001 0.00000 -0.00415 -0.00420 0.07379 D74 2.71199 0.00005 0.00000 0.03059 0.03064 2.74263 D75 1.24013 0.00003 0.00000 0.01896 0.01903 1.25916 D76 -3.08608 0.00000 0.00000 -0.00341 -0.00347 -3.08955 D77 -0.45207 0.00004 0.00000 0.03134 0.03137 -0.42070 D78 0.01504 0.00001 0.00000 -0.01844 -0.01841 -0.00336 D79 1.85217 -0.00003 0.00000 -0.01039 -0.01037 1.84180 D80 -1.78721 -0.00008 0.00000 -0.04084 -0.04073 -1.82794 D81 -1.84244 0.00005 0.00000 -0.00046 -0.00044 -1.84288 D82 -0.00531 0.00001 0.00000 0.00759 0.00759 0.00229 D83 2.63850 -0.00004 0.00000 -0.02286 -0.02276 2.61573 D84 1.85400 -0.00001 0.00000 -0.03875 -0.03885 1.81515 D85 -2.59206 -0.00005 0.00000 -0.03071 -0.03081 -2.62287 D86 0.05174 -0.00010 0.00000 -0.06116 -0.06117 -0.00942 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.084499 0.001800 NO RMS Displacement 0.021907 0.001200 NO Predicted change in Energy=-7.209656D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422162 0.317026 2.644634 2 6 0 0.247282 0.818635 2.096885 3 6 0 0.766369 -1.854758 1.851110 4 6 0 1.689012 -1.056174 2.519380 5 1 0 2.217642 0.994388 2.947151 6 1 0 1.022821 -2.882108 1.603580 7 1 0 0.096803 1.894015 2.038240 8 6 0 -0.710954 -1.553892 1.989808 9 1 0 -1.278992 -2.008012 1.173115 10 1 0 -1.047275 -2.066811 2.900354 11 6 0 -1.006914 -0.029390 2.121413 12 1 0 -1.720127 0.312368 1.366160 13 1 0 -1.492734 0.160698 3.087480 14 1 0 2.689379 -1.430139 2.725557 15 6 0 0.016144 -1.514421 -0.945489 16 8 0 -0.936639 -0.514222 -1.164957 17 6 0 -0.406898 0.713513 -0.748325 18 6 0 0.885809 0.450954 -0.080423 19 6 0 1.145543 -0.916599 -0.199111 20 1 0 1.619368 1.241138 -0.018088 21 1 0 2.119201 -1.380985 -0.253899 22 8 0 -0.160141 -2.643118 -1.320458 23 8 0 -0.995499 1.747108 -0.931890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389958 0.000000 3 C 2.403413 2.734389 0.000000 4 C 1.404484 2.402497 1.391255 0.000000 5 H 1.087715 2.153175 3.380108 2.160380 0.000000 6 H 3.387879 3.813175 1.087422 2.148612 4.273172 7 H 2.147367 1.087440 3.812694 3.386774 2.476572 8 C 2.911927 2.560969 1.514015 2.507590 3.998364 9 H 3.855828 3.342573 2.160247 3.395214 4.938427 10 H 3.441830 3.263010 2.105988 2.941733 4.475803 11 C 2.508820 1.514185 2.559212 2.912161 3.482489 12 H 3.392418 2.158926 3.333808 3.850331 4.297756 13 H 2.952486 2.107562 3.270202 3.453552 3.805473 14 H 2.159854 3.378764 2.154745 1.087701 2.479913 15 C 4.268497 3.840913 2.915412 3.874763 5.127705 16 O 4.557182 3.717229 3.714019 4.556544 5.397669 17 C 3.874898 2.921339 3.837920 4.266442 4.541326 18 C 2.780566 2.298603 3.010215 3.110554 3.351910 19 C 3.112111 3.014881 2.286334 2.775794 3.834088 20 H 2.825414 2.556216 3.715654 3.423629 3.035039 21 H 3.430831 3.724057 2.546700 2.825181 3.987331 22 O 5.195007 4.881389 3.396877 4.547760 6.090795 23 O 4.547719 3.402946 4.880851 5.193867 5.092919 6 7 8 9 10 6 H 0.000000 7 H 4.884444 0.000000 8 C 2.217951 3.541593 0.000000 9 H 2.499538 4.226946 1.093563 0.000000 10 H 2.575195 4.211923 1.097858 1.743704 0.000000 11 C 3.539206 2.219143 1.558531 2.210937 2.181619 12 H 4.217204 2.500907 2.211400 2.369816 2.909806 13 H 4.217659 2.575252 2.180799 2.900652 2.279308 14 H 2.478802 4.271282 3.481222 4.300231 3.794534 15 C 3.062959 4.530626 3.024267 2.531697 4.028213 16 O 4.136564 4.138608 3.329322 2.795567 4.353105 17 C 4.528139 3.067937 3.568044 3.443715 4.631753 18 C 3.736836 2.682105 3.294680 3.507740 4.354422 19 C 2.669828 3.742345 2.940083 2.992083 3.967130 20 H 4.470664 2.640632 4.156229 4.514026 5.154689 21 H 2.627860 4.479914 3.615785 3.738616 4.521752 22 O 3.163307 5.650880 3.528125 2.805903 4.351366 23 O 5.650828 3.168023 4.417452 4.314202 5.406916 11 12 13 14 15 11 C 0.000000 12 H 1.093562 0.000000 13 H 1.097926 1.742887 0.000000 14 H 3.998708 4.932345 4.489077 0.000000 15 C 3.557787 3.419870 4.620344 4.542011 0.000000 16 O 3.322684 2.775546 4.341427 5.396574 1.398699 17 C 3.024453 2.521216 4.024679 5.123478 2.276297 18 C 2.942994 2.983741 3.972069 3.829478 2.316755 19 C 3.287103 3.488911 4.350030 3.346765 1.479869 20 H 3.617881 3.732423 4.527371 3.975957 3.320166 21 H 4.152291 4.498053 5.156325 3.033921 2.217870 22 O 4.403984 4.287933 5.391392 5.095225 1.202346 23 O 3.532525 2.804389 4.349629 6.086882 3.414847 16 17 18 19 20 16 O 0.000000 17 C 1.400551 0.000000 18 C 2.330043 1.478554 0.000000 19 C 2.330289 2.317105 1.397051 0.000000 20 H 3.306021 2.217519 1.079993 2.216553 0.000000 21 H 3.304461 3.318517 2.215255 1.080124 2.679734 22 O 2.271415 3.413971 3.493563 2.437847 4.466573 23 O 2.274071 1.203523 2.438100 3.495191 2.815771 21 22 23 21 H 0.000000 22 O 2.815303 0.000000 23 O 4.466094 4.485855 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 2.332111 0.707475 -0.696626 2 6 0 1.410689 1.368555 0.107077 3 6 0 1.408510 -1.365801 0.093868 4 6 0 2.331996 -0.696994 -0.703289 5 1 0 2.870932 1.249223 -1.470773 6 1 0 1.282743 -2.440559 -0.013666 7 1 0 1.282924 2.443839 0.007242 8 6 0 1.035568 -0.784935 1.441366 9 1 0 0.084732 -1.195440 1.792473 10 1 0 1.789965 -1.144768 2.153193 11 6 0 1.028781 0.773574 1.446069 12 1 0 0.070704 1.174331 1.788648 13 1 0 1.770800 1.134395 2.170401 14 1 0 2.870508 -1.230659 -1.483224 15 6 0 -1.483720 -1.138304 -0.194027 16 8 0 -2.031473 -0.001736 0.409745 17 6 0 -1.485897 1.137992 -0.194330 18 6 0 -0.416561 0.699518 -1.116492 19 6 0 -0.413005 -0.697528 -1.115602 20 1 0 -0.126991 1.342151 -1.934756 21 1 0 -0.127317 -1.337581 -1.937417 22 8 0 -1.873089 -2.243073 0.077103 23 8 0 -1.877918 2.242779 0.078125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1955376 0.8587767 0.6613652 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3488066715 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.68D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005274 0.000220 -0.003060 Ang= -0.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679300903 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0092 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 0.000541739 -0.000773804 0.000304809 2 6 -0.000475834 0.000288600 0.000061124 3 6 0.000251505 -0.000366541 0.000325645 4 6 -0.000005108 0.000500109 0.000055401 5 1 0.000022944 -0.000028907 -0.000061973 6 1 0.000171884 -0.000018037 0.000017060 7 1 -0.000009330 0.000016907 -0.000026337 8 6 -0.000104075 0.000321543 -0.000062569 9 1 0.000000701 0.000123386 -0.000020318 10 1 -0.000057396 -0.000023924 -0.000001248 11 6 -0.000310587 0.000006269 0.000048062 12 1 -0.000057318 -0.000181981 0.000038831 13 1 0.000046836 0.000131252 0.000021085 14 1 -0.000004734 -0.000047279 -0.000097174 15 6 0.000178733 -0.000646852 0.000038616 16 8 -0.000387837 0.000602861 -0.000281338 17 6 -0.000959467 0.001871790 -0.000358898 18 6 -0.000170233 0.000288400 -0.000118286 19 6 0.000153906 -0.000179182 -0.000327718 20 1 0.000038328 0.000011560 0.000026919 21 1 -0.000005010 -0.000042941 0.000018062 22 8 0.000112195 0.000184638 0.000091176 23 8 0.001028158 -0.002037866 0.000309070 ------------------------------------------------------------------- Cartesian Forces: Max 0.002037866 RMS 0.000441507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002300890 RMS 0.000214889 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 16 17 22 23 26 28 30 31 32 33 37 38 39 40 41 42 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02365 0.00153 0.00229 0.00441 0.01027 Eigenvalues --- 0.01260 0.01295 0.01414 0.01707 0.02236 Eigenvalues --- 0.02326 0.02513 0.02676 0.03101 0.03278 Eigenvalues --- 0.03654 0.03705 0.03968 0.04030 0.04230 Eigenvalues --- 0.04249 0.04348 0.04675 0.04885 0.05830 Eigenvalues --- 0.06054 0.06206 0.06580 0.07694 0.08546 Eigenvalues --- 0.09277 0.10540 0.10738 0.11057 0.11274 Eigenvalues --- 0.12485 0.14544 0.16948 0.18177 0.20387 Eigenvalues --- 0.21310 0.22587 0.23525 0.25064 0.25736 Eigenvalues --- 0.27804 0.30473 0.33368 0.36613 0.38375 Eigenvalues --- 0.39031 0.39170 0.39225 0.39297 0.39425 Eigenvalues --- 0.39466 0.39599 0.39742 0.39981 0.51342 Eigenvalues --- 0.54013 0.63350 0.78011 Eigenvectors required to have negative eigenvalues: R6 R10 D85 D5 D2 1 0.58174 0.55951 -0.15827 -0.13846 -0.13228 D32 D31 D83 D37 D11 1 0.12642 0.12532 0.12477 -0.12207 0.12063 RFO step: Lambda0=3.048899505D-06 Lambda=-2.62183492D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00522189 RMS(Int)= 0.00001433 Iteration 2 RMS(Cart)= 0.00001684 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62664 0.00070 0.00000 0.00341 0.00341 2.63006 R2 2.65409 -0.00041 0.00000 -0.00256 -0.00256 2.65153 R3 2.05548 -0.00002 0.00000 -0.00004 -0.00004 2.05544 R4 2.05496 0.00002 0.00000 0.00003 0.00003 2.05499 R5 2.86139 0.00010 0.00000 0.00062 0.00062 2.86201 R6 4.34373 0.00030 0.00000 -0.01089 -0.01089 4.33284 R7 2.62909 0.00000 0.00000 0.00063 0.00063 2.62972 R8 2.05493 0.00005 0.00000 0.00010 0.00010 2.05503 R9 2.86107 0.00038 0.00000 0.00172 0.00173 2.86280 R10 4.32054 0.00028 0.00000 0.00072 0.00072 4.32127 R11 2.05546 -0.00001 0.00000 -0.00001 -0.00001 2.05544 R12 2.06653 -0.00004 0.00000 -0.00013 -0.00013 2.06641 R13 2.07465 0.00003 0.00000 0.00011 0.00011 2.07476 R14 2.94520 -0.00007 0.00000 -0.00025 -0.00025 2.94495 R15 2.06653 -0.00004 0.00000 -0.00007 -0.00007 2.06646 R16 2.07478 0.00002 0.00000 0.00003 0.00003 2.07481 R17 2.64316 0.00057 0.00000 0.00306 0.00305 2.64621 R18 2.79655 0.00006 0.00000 -0.00038 -0.00038 2.79616 R19 2.27211 -0.00022 0.00000 -0.00059 -0.00059 2.27151 R20 2.64666 -0.00008 0.00000 -0.00025 -0.00025 2.64640 R21 2.79406 0.00005 0.00000 0.00115 0.00116 2.79522 R22 2.27433 -0.00230 0.00000 -0.00323 -0.00323 2.27109 R23 2.64004 0.00031 0.00000 0.00192 0.00192 2.64197 R24 2.04089 0.00004 0.00000 0.00020 0.00020 2.04109 R25 2.04114 0.00001 0.00000 0.00003 0.00003 2.04117 A1 2.06951 0.00005 0.00000 0.00017 0.00017 2.06968 A2 2.09790 0.00000 0.00000 -0.00065 -0.00065 2.09726 A3 2.08831 -0.00005 0.00000 0.00015 0.00015 2.08846 A4 2.08874 0.00007 0.00000 -0.00016 -0.00016 2.08858 A5 2.08476 -0.00003 0.00000 -0.00177 -0.00178 2.08298 A6 1.65163 -0.00010 0.00000 0.00197 0.00198 1.65361 A7 2.02650 -0.00003 0.00000 0.00020 0.00020 2.02670 A8 1.71686 -0.00005 0.00000 -0.00047 -0.00047 1.71639 A9 1.72729 0.00015 0.00000 0.00250 0.00250 1.72978 A10 2.08890 -0.00006 0.00000 -0.00133 -0.00133 2.08757 A11 2.08178 -0.00007 0.00000 0.00027 0.00027 2.08204 A12 1.65612 0.00004 0.00000 -0.00041 -0.00041 1.65570 A13 2.02497 0.00014 0.00000 0.00147 0.00147 2.02644 A14 1.71573 -0.00006 0.00000 0.00131 0.00131 1.71705 A15 1.73395 0.00000 0.00000 -0.00188 -0.00188 1.73207 A16 2.06923 0.00004 0.00000 0.00011 0.00010 2.06934 A17 2.08747 0.00007 0.00000 0.00092 0.00092 2.08840 A18 2.09859 -0.00011 0.00000 -0.00133 -0.00133 2.09726 A19 1.93469 0.00002 0.00000 -0.00060 -0.00059 1.93409 A20 1.85673 -0.00007 0.00000 0.00089 0.00089 1.85762 A21 1.96862 0.00018 0.00000 0.00125 0.00124 1.96986 A22 1.84031 0.00004 0.00000 -0.00045 -0.00046 1.83985 A23 1.95048 -0.00013 0.00000 -0.00188 -0.00187 1.94860 A24 1.90582 -0.00005 0.00000 0.00086 0.00086 1.90668 A25 1.97052 -0.00017 0.00000 -0.00143 -0.00145 1.96907 A26 1.93264 0.00017 0.00000 0.00157 0.00157 1.93421 A27 1.85855 -0.00003 0.00000 -0.00081 -0.00080 1.85775 A28 1.95112 -0.00006 0.00000 -0.00189 -0.00188 1.94925 A29 1.90464 0.00012 0.00000 0.00197 0.00197 1.90661 A30 1.83900 -0.00003 0.00000 0.00085 0.00084 1.83984 A31 1.88613 -0.00002 0.00000 -0.00013 -0.00013 1.88599 A32 2.12055 0.00011 0.00000 0.00009 0.00010 2.12065 A33 2.27629 -0.00009 0.00000 0.00005 0.00005 2.27635 A34 1.89919 -0.00007 0.00000 -0.00015 -0.00015 1.89904 A35 1.88537 0.00013 0.00000 0.00067 0.00068 1.88605 A36 2.12056 -0.00020 0.00000 -0.00048 -0.00049 2.12007 A37 2.27706 0.00007 0.00000 -0.00018 -0.00019 2.27688 A38 1.72805 0.00011 0.00000 0.00584 0.00584 1.73390 A39 1.86366 -0.00002 0.00000 0.00264 0.00263 1.86630 A40 1.58777 -0.00002 0.00000 -0.00050 -0.00049 1.58728 A41 1.87339 0.00001 0.00000 -0.00053 -0.00054 1.87285 A42 2.08288 -0.00001 0.00000 -0.00111 -0.00112 2.08176 A43 2.20785 -0.00003 0.00000 -0.00219 -0.00219 2.20566 A44 1.73142 0.00017 0.00000 0.00205 0.00205 1.73347 A45 1.86989 -0.00007 0.00000 -0.00237 -0.00237 1.86752 A46 1.58936 -0.00008 0.00000 0.00104 0.00105 1.59041 A47 1.87172 -0.00003 0.00000 0.00049 0.00050 1.87222 A48 2.08138 -0.00003 0.00000 -0.00081 -0.00081 2.08057 A49 2.20528 0.00006 0.00000 -0.00004 -0.00004 2.20524 D1 -2.96813 0.00006 0.00000 -0.00049 -0.00048 -2.96861 D2 0.61661 0.00006 0.00000 0.00383 0.00383 0.62044 D3 -1.18144 -0.00004 0.00000 0.00012 0.00012 -1.18132 D4 -0.07699 0.00002 0.00000 -0.00189 -0.00189 -0.07888 D5 -2.77543 0.00002 0.00000 0.00243 0.00242 -2.77301 D6 1.70971 -0.00009 0.00000 -0.00129 -0.00129 1.70842 D7 0.00120 0.00000 0.00000 0.00084 0.00084 0.00203 D8 2.89195 -0.00002 0.00000 -0.00066 -0.00067 2.89128 D9 -2.89136 0.00004 0.00000 0.00236 0.00236 -2.88900 D10 -0.00061 0.00002 0.00000 0.00086 0.00086 0.00025 D11 -0.57865 0.00002 0.00000 -0.00930 -0.00929 -0.58794 D12 -2.78150 0.00009 0.00000 -0.00691 -0.00691 -2.78841 D13 1.51115 0.00006 0.00000 -0.00824 -0.00824 1.50291 D14 2.99076 0.00000 0.00000 -0.00506 -0.00506 2.98570 D15 0.78791 0.00007 0.00000 -0.00268 -0.00267 0.78523 D16 -1.20263 0.00003 0.00000 -0.00400 -0.00400 -1.20663 D17 1.17614 -0.00002 0.00000 -0.00593 -0.00593 1.17020 D18 -1.02671 0.00006 0.00000 -0.00355 -0.00355 -1.03026 D19 -3.01725 0.00002 0.00000 -0.00488 -0.00488 -3.02213 D20 2.96125 -0.00003 0.00000 -0.00325 -0.00325 2.95801 D21 1.01902 -0.00007 0.00000 -0.00569 -0.00570 1.01332 D22 -1.22883 -0.00003 0.00000 -0.00383 -0.00383 -1.23266 D23 -1.21131 0.00001 0.00000 -0.00307 -0.00307 -1.21438 D24 3.12964 -0.00004 0.00000 -0.00551 -0.00552 3.12412 D25 0.88179 0.00001 0.00000 -0.00365 -0.00365 0.87814 D26 0.85280 0.00000 0.00000 -0.00236 -0.00235 0.85045 D27 -1.08944 -0.00005 0.00000 -0.00480 -0.00480 -1.09424 D28 2.94590 0.00000 0.00000 -0.00294 -0.00293 2.94297 D29 2.97171 0.00001 0.00000 -0.00023 -0.00023 2.97148 D30 0.08260 0.00001 0.00000 0.00095 0.00095 0.08355 D31 -0.62426 0.00006 0.00000 0.00115 0.00114 -0.62312 D32 2.76981 0.00006 0.00000 0.00232 0.00232 2.77214 D33 1.18360 0.00007 0.00000 -0.00124 -0.00124 1.18236 D34 -1.70551 0.00006 0.00000 -0.00006 -0.00006 -1.70557 D35 2.79803 -0.00002 0.00000 -0.00896 -0.00896 2.78907 D36 -1.49306 -0.00001 0.00000 -0.00930 -0.00930 -1.50237 D37 0.59589 -0.00001 0.00000 -0.00695 -0.00695 0.58894 D38 -0.78177 -0.00002 0.00000 -0.00833 -0.00833 -0.79010 D39 1.21032 -0.00001 0.00000 -0.00868 -0.00867 1.20165 D40 -2.98391 -0.00001 0.00000 -0.00632 -0.00632 -2.99023 D41 1.03475 -0.00005 0.00000 -0.00742 -0.00742 1.02733 D42 3.02684 -0.00003 0.00000 -0.00776 -0.00776 3.01908 D43 -1.16739 -0.00003 0.00000 -0.00540 -0.00540 -1.17280 D44 -2.95589 -0.00004 0.00000 -0.00534 -0.00534 -2.96123 D45 -1.01235 -0.00002 0.00000 -0.00470 -0.00470 -1.01704 D46 1.23503 -0.00001 0.00000 -0.00496 -0.00496 1.23007 D47 1.21573 0.00003 0.00000 -0.00413 -0.00413 1.21161 D48 -3.12391 0.00004 0.00000 -0.00348 -0.00348 -3.12739 D49 -0.87653 0.00006 0.00000 -0.00374 -0.00374 -0.88027 D50 -0.84816 -0.00010 0.00000 -0.00553 -0.00553 -0.85370 D51 1.09538 -0.00009 0.00000 -0.00489 -0.00489 1.09049 D52 -2.94043 -0.00007 0.00000 -0.00515 -0.00515 -2.94558 D53 -0.01068 0.00003 0.00000 0.01057 0.01057 -0.00011 D54 2.18224 0.00008 0.00000 0.01001 0.01002 2.19226 D55 -2.07374 0.00009 0.00000 0.01116 0.01116 -2.06257 D56 -2.20433 -0.00003 0.00000 0.01189 0.01189 -2.19243 D57 -0.01140 0.00002 0.00000 0.01134 0.01134 -0.00006 D58 2.01580 0.00002 0.00000 0.01249 0.01249 2.02829 D59 2.04970 0.00003 0.00000 0.01302 0.01302 2.06272 D60 -2.04056 0.00007 0.00000 0.01247 0.01247 -2.02810 D61 -0.01336 0.00008 0.00000 0.01361 0.01361 0.00026 D62 0.12521 -0.00008 0.00000 -0.00264 -0.00264 0.12257 D63 -3.03644 -0.00001 0.00000 -0.00180 -0.00181 -3.03825 D64 1.86436 0.00006 0.00000 0.00042 0.00041 1.86477 D65 -0.07773 0.00008 0.00000 0.00204 0.00204 -0.07570 D66 -2.73548 0.00006 0.00000 0.00264 0.00264 -2.73284 D67 -1.25476 -0.00001 0.00000 -0.00052 -0.00052 -1.25529 D68 3.08633 0.00000 0.00000 0.00110 0.00110 3.08743 D69 0.42858 -0.00002 0.00000 0.00171 0.00170 0.43028 D70 -0.12377 0.00005 0.00000 0.00224 0.00224 -0.12153 D71 3.03722 0.00003 0.00000 0.00182 0.00182 3.03904 D72 -1.86069 -0.00002 0.00000 -0.00593 -0.00592 -1.86662 D73 0.07379 0.00001 0.00000 -0.00090 -0.00091 0.07288 D74 2.74263 -0.00005 0.00000 -0.00851 -0.00851 2.73413 D75 1.25916 0.00000 0.00000 -0.00546 -0.00546 1.25369 D76 -3.08955 0.00003 0.00000 -0.00044 -0.00044 -3.08999 D77 -0.42070 -0.00003 0.00000 -0.00804 -0.00804 -0.42875 D78 -0.00336 -0.00007 0.00000 0.00527 0.00528 0.00192 D79 1.84180 0.00008 0.00000 0.00680 0.00681 1.84861 D80 -1.82794 0.00006 0.00000 0.00589 0.00589 -1.82205 D81 -1.84288 -0.00019 0.00000 -0.00214 -0.00213 -1.84501 D82 0.00229 -0.00004 0.00000 -0.00061 -0.00061 0.00168 D83 2.61573 -0.00005 0.00000 -0.00153 -0.00152 2.61421 D84 1.81515 -0.00013 0.00000 0.00573 0.00573 1.82088 D85 -2.62287 0.00002 0.00000 0.00727 0.00726 -2.61561 D86 -0.00942 0.00000 0.00000 0.00635 0.00634 -0.00308 Item Value Threshold Converged? Maximum Force 0.002301 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.020690 0.001800 NO RMS Displacement 0.005221 0.001200 NO Predicted change in Energy=-1.162597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424615 0.315406 2.644465 2 6 0 0.249065 0.819434 2.095786 3 6 0 0.764931 -1.854796 1.852273 4 6 0 1.688753 -1.057062 2.520628 5 1 0 2.221582 0.991961 2.944793 6 1 0 1.021135 -2.882616 1.606217 7 1 0 0.100604 1.895086 2.036694 8 6 0 -0.712853 -1.550425 1.988361 9 1 0 -1.278932 -1.997289 1.166411 10 1 0 -1.054650 -2.068786 2.893840 11 6 0 -1.006907 -0.026319 2.127058 12 1 0 -1.725138 0.316482 1.377108 13 1 0 -1.485037 0.163113 3.097102 14 1 0 2.688331 -1.433446 2.726187 15 6 0 0.021408 -1.517207 -0.949097 16 8 0 -0.934276 -0.518389 -1.172497 17 6 0 -0.410791 0.709906 -0.750099 18 6 0 0.880800 0.450962 -0.077291 19 6 0 1.145818 -0.916443 -0.197968 20 1 0 1.613194 1.242558 -0.017389 21 1 0 2.121267 -1.377268 -0.251290 22 8 0 -0.149725 -2.645814 -1.325718 23 8 0 -1.001832 1.740169 -0.933349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391766 0.000000 3 C 2.402609 2.734397 0.000000 4 C 1.403130 2.403004 1.391590 0.000000 5 H 1.087695 2.154391 3.379269 2.159241 0.000000 6 H 3.386458 3.813259 1.087473 2.148140 4.271440 7 H 2.148902 1.087455 3.812736 3.386973 2.477665 8 C 2.912141 2.559895 1.514928 2.508869 3.998674 9 H 3.852579 3.336532 2.160576 3.394861 4.934760 10 H 3.448669 3.267779 2.107493 2.947733 4.483801 11 C 2.509340 1.514511 2.560907 2.912715 3.482632 12 H 3.395164 2.160309 3.337765 3.853428 4.300058 13 H 2.948584 2.107250 3.268626 3.448781 3.801212 14 H 2.159199 3.379777 2.154235 1.087693 2.479565 15 C 4.270966 3.844871 2.917956 3.876953 5.128262 16 O 4.563856 3.724479 3.717866 4.561756 5.403024 17 C 3.879100 2.923435 3.838276 4.269417 4.545456 18 C 2.778860 2.292842 3.008848 3.110644 3.350129 19 C 3.110403 3.013096 2.286716 2.775845 3.830956 20 H 2.825002 2.550566 3.716018 3.425710 3.034379 21 H 3.425765 3.720135 2.548069 2.823673 3.979730 22 O 5.197088 4.886069 3.400284 4.549561 6.090465 23 O 4.551741 3.404138 4.879029 5.195547 5.098058 6 7 8 9 10 6 H 0.000000 7 H 4.884580 0.000000 8 C 2.219793 3.540564 0.000000 9 H 2.503506 4.220319 1.093497 0.000000 10 H 2.574718 4.216823 1.097914 1.743394 0.000000 11 C 3.541562 2.219582 1.558398 2.209426 2.182179 12 H 4.222408 2.502075 2.209908 2.365804 2.905087 13 H 4.216646 2.576519 2.182153 2.904717 2.282088 14 H 2.476685 4.272101 3.482258 4.299999 3.800220 15 C 3.064869 4.534861 3.028019 2.529177 4.028685 16 O 4.139378 4.146655 3.332440 2.788625 4.353541 17 C 4.528670 3.071220 3.563637 3.428642 4.627524 18 C 3.737196 2.676402 3.288190 3.493590 4.350025 19 C 2.671416 3.740439 2.938814 2.984824 3.966009 20 H 4.472548 2.633054 4.151419 4.501376 5.153411 21 H 2.631861 4.475069 3.616386 3.735727 4.522884 22 O 3.165949 5.655816 3.535550 2.811833 4.353909 23 O 5.649065 3.171832 4.409978 4.295855 5.399843 11 12 13 14 15 11 C 0.000000 12 H 1.093523 0.000000 13 H 1.097943 1.743430 0.000000 14 H 3.999218 4.935683 4.483702 0.000000 15 C 3.569721 3.438614 4.632988 4.541718 0.000000 16 O 3.336836 2.796956 4.358585 5.400032 1.400313 17 C 3.029095 2.531265 4.031618 5.126703 2.277374 18 C 2.941154 2.987352 3.969485 3.831142 2.317820 19 C 3.291245 3.499051 4.352508 3.346240 1.479665 20 H 3.615747 3.734527 4.523747 3.980468 3.319362 21 H 4.155367 4.507249 5.156542 3.031515 2.217188 22 O 4.417938 4.308410 5.406891 5.093361 1.202033 23 O 3.533638 2.808606 4.354897 6.089445 3.414347 16 17 18 19 20 16 O 0.000000 17 C 1.400416 0.000000 18 C 2.331012 1.479165 0.000000 19 C 2.331297 2.317950 1.398068 0.000000 20 H 3.305270 2.217453 1.080099 2.216379 0.000000 21 H 3.304941 3.319100 2.216181 1.080140 2.678869 22 O 2.272649 3.414726 3.494363 2.437411 4.465315 23 O 2.272188 1.201812 2.437046 3.494392 2.815131 21 22 23 21 H 0.000000 22 O 2.814428 0.000000 23 O 4.465128 4.485185 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 2.335600 0.694688 -0.703083 2 6 0 1.415918 1.365496 0.097674 3 6 0 1.404868 -1.368875 0.101885 4 6 0 2.330795 -0.708430 -0.699985 5 1 0 2.874378 1.229376 -1.482125 6 1 0 1.276449 -2.443974 0.000550 7 1 0 1.292250 2.440570 -0.009473 8 6 0 1.032162 -0.776706 1.445548 9 1 0 0.075632 -1.175742 1.794197 10 1 0 1.779149 -1.140457 2.163260 11 6 0 1.038361 0.781679 1.443167 12 1 0 0.085242 1.190040 1.790439 13 1 0 1.788449 1.141609 2.159614 14 1 0 2.866099 -1.250168 -1.476545 15 6 0 -1.488886 -1.136677 -0.192634 16 8 0 -2.036806 0.003715 0.407505 17 6 0 -1.484130 1.140690 -0.194992 18 6 0 -0.412751 0.697944 -1.113716 19 6 0 -0.414371 -0.700122 -1.111462 20 1 0 -0.124040 1.336858 -1.935328 21 1 0 -0.129571 -1.342003 -1.932183 22 8 0 -1.881932 -2.239709 0.078877 23 8 0 -1.872441 2.245465 0.075266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959744 0.8574866 0.6605217 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1471401332 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001897 -0.000117 0.001458 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679310017 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0092 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 -0.000281872 0.000260461 -0.000058060 2 6 0.000211976 -0.000141109 -0.000143038 3 6 -0.000175061 -0.000008788 -0.000003585 4 6 0.000095392 -0.000037122 -0.000052114 5 1 0.000004456 -0.000001415 0.000012449 6 1 -0.000042192 0.000004841 -0.000042874 7 1 0.000023613 -0.000000143 0.000061002 8 6 0.000056630 -0.000060579 -0.000055276 9 1 -0.000000867 -0.000044258 0.000001311 10 1 0.000003727 0.000041249 0.000016961 11 6 0.000128973 -0.000015994 0.000044450 12 1 0.000024900 0.000016030 -0.000018784 13 1 -0.000006200 -0.000036740 0.000015379 14 1 0.000006141 0.000008919 0.000028019 15 6 -0.000077981 0.000201796 0.000005832 16 8 0.000149514 -0.000150600 0.000086761 17 6 0.000206454 -0.000450687 0.000028030 18 6 0.000054746 -0.000000799 0.000158120 19 6 -0.000056710 -0.000010352 0.000052648 20 1 -0.000014845 0.000020812 -0.000029870 21 1 0.000010781 -0.000007927 0.000007772 22 8 -0.000040305 -0.000106854 -0.000037742 23 8 -0.000281270 0.000519259 -0.000077393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519259 RMS 0.000124849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000594802 RMS 0.000061663 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 16 17 22 23 26 28 30 31 32 33 37 38 39 40 41 42 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02970 0.00095 0.00233 0.00465 0.01007 Eigenvalues --- 0.01233 0.01302 0.01405 0.01725 0.02211 Eigenvalues --- 0.02344 0.02506 0.02654 0.03102 0.03266 Eigenvalues --- 0.03671 0.03715 0.03978 0.04041 0.04229 Eigenvalues --- 0.04263 0.04361 0.04670 0.04910 0.05903 Eigenvalues --- 0.06061 0.06205 0.06583 0.07699 0.08548 Eigenvalues --- 0.09355 0.10540 0.10762 0.11131 0.11360 Eigenvalues --- 0.12497 0.14585 0.16975 0.18221 0.20443 Eigenvalues --- 0.21319 0.22656 0.23590 0.25113 0.25778 Eigenvalues --- 0.27842 0.30612 0.33567 0.36737 0.38376 Eigenvalues --- 0.39032 0.39172 0.39225 0.39297 0.39426 Eigenvalues --- 0.39467 0.39600 0.39743 0.39987 0.51370 Eigenvalues --- 0.54028 0.63370 0.79388 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D83 D31 1 0.61720 0.51625 -0.16673 0.14468 0.13355 D74 D5 D77 D32 D69 1 0.12493 -0.11990 0.11956 0.11945 -0.11279 RFO step: Lambda0=4.684425006D-07 Lambda=-2.67118015D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00305851 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63006 -0.00029 0.00000 -0.00012 -0.00012 2.62994 R2 2.65153 0.00011 0.00000 0.00028 0.00028 2.65181 R3 2.05544 0.00000 0.00000 0.00001 0.00001 2.05545 R4 2.05499 -0.00001 0.00000 0.00002 0.00002 2.05502 R5 2.86201 -0.00004 0.00000 0.00012 0.00012 2.86213 R6 4.33284 -0.00012 0.00000 -0.00722 -0.00722 4.32562 R7 2.62972 0.00009 0.00000 -0.00022 -0.00022 2.62950 R8 2.05503 0.00000 0.00000 -0.00002 -0.00002 2.05500 R9 2.86280 -0.00014 0.00000 -0.00063 -0.00062 2.86217 R10 4.32127 -0.00008 0.00000 0.00779 0.00779 4.32906 R11 2.05544 0.00001 0.00000 0.00001 0.00001 2.05545 R12 2.06641 0.00002 0.00000 0.00004 0.00004 2.06645 R13 2.07476 -0.00001 0.00000 0.00006 0.00006 2.07481 R14 2.94495 -0.00002 0.00000 -0.00004 -0.00004 2.94491 R15 2.06646 0.00000 0.00000 -0.00002 -0.00002 2.06644 R16 2.07481 0.00001 0.00000 -0.00003 -0.00003 2.07478 R17 2.64621 -0.00016 0.00000 0.00011 0.00011 2.64632 R18 2.79616 -0.00001 0.00000 -0.00054 -0.00054 2.79563 R19 2.27151 0.00012 0.00000 0.00014 0.00014 2.27166 R20 2.64640 0.00002 0.00000 -0.00049 -0.00049 2.64592 R21 2.79522 0.00004 0.00000 0.00058 0.00058 2.79580 R22 2.27109 0.00059 0.00000 0.00045 0.00045 2.27155 R23 2.64197 0.00001 0.00000 -0.00005 -0.00005 2.64192 R24 2.04109 0.00000 0.00000 0.00006 0.00006 2.04115 R25 2.04117 0.00001 0.00000 -0.00006 -0.00006 2.04111 A1 2.06968 0.00000 0.00000 -0.00028 -0.00028 2.06940 A2 2.09726 0.00000 0.00000 0.00013 0.00013 2.09738 A3 2.08846 0.00000 0.00000 -0.00008 -0.00008 2.08838 A4 2.08858 -0.00004 0.00000 -0.00046 -0.00046 2.08812 A5 2.08298 0.00000 0.00000 -0.00034 -0.00034 2.08264 A6 1.65361 0.00005 0.00000 0.00106 0.00106 1.65467 A7 2.02670 0.00003 0.00000 -0.00050 -0.00050 2.02620 A8 1.71639 0.00002 0.00000 0.00043 0.00043 1.71681 A9 1.72978 -0.00004 0.00000 0.00151 0.00151 1.73129 A10 2.08757 0.00003 0.00000 0.00048 0.00048 2.08805 A11 2.08204 0.00001 0.00000 0.00048 0.00048 2.08252 A12 1.65570 -0.00003 0.00000 -0.00122 -0.00122 1.65448 A13 2.02644 -0.00003 0.00000 0.00034 0.00034 2.02678 A14 1.71705 0.00001 0.00000 -0.00037 -0.00037 1.71668 A15 1.73207 0.00000 0.00000 -0.00138 -0.00138 1.73069 A16 2.06934 -0.00002 0.00000 0.00017 0.00017 2.06951 A17 2.08840 -0.00001 0.00000 -0.00004 -0.00004 2.08835 A18 2.09726 0.00004 0.00000 0.00024 0.00024 2.09750 A19 1.93409 0.00000 0.00000 0.00004 0.00004 1.93413 A20 1.85762 0.00004 0.00000 0.00002 0.00002 1.85765 A21 1.96986 -0.00006 0.00000 -0.00039 -0.00039 1.96947 A22 1.83985 -0.00001 0.00000 0.00005 0.00005 1.83990 A23 1.94860 0.00005 0.00000 0.00058 0.00058 1.94918 A24 1.90668 -0.00002 0.00000 -0.00031 -0.00031 1.90637 A25 1.96907 0.00008 0.00000 0.00042 0.00042 1.96949 A26 1.93421 -0.00005 0.00000 -0.00006 -0.00006 1.93415 A27 1.85775 0.00000 0.00000 0.00002 0.00002 1.85777 A28 1.94925 -0.00001 0.00000 -0.00007 -0.00007 1.94917 A29 1.90661 -0.00005 0.00000 -0.00027 -0.00027 1.90635 A30 1.83984 0.00002 0.00000 -0.00008 -0.00008 1.83976 A31 1.88599 -0.00001 0.00000 -0.00001 -0.00001 1.88599 A32 2.12065 -0.00002 0.00000 -0.00031 -0.00031 2.12034 A33 2.27635 0.00003 0.00000 0.00032 0.00032 2.27666 A34 1.89904 0.00007 0.00000 0.00005 0.00005 1.89909 A35 1.88605 -0.00005 0.00000 -0.00003 -0.00003 1.88602 A36 2.12007 0.00005 0.00000 0.00036 0.00036 2.12043 A37 2.27688 0.00000 0.00000 -0.00033 -0.00033 2.27655 A38 1.73390 0.00001 0.00000 -0.00125 -0.00125 1.73265 A39 1.86630 -0.00001 0.00000 0.00071 0.00071 1.86700 A40 1.58728 0.00000 0.00000 0.00199 0.00199 1.58927 A41 1.87285 -0.00002 0.00000 -0.00039 -0.00039 1.87246 A42 2.08176 -0.00001 0.00000 -0.00054 -0.00054 2.08122 A43 2.20566 0.00003 0.00000 0.00001 0.00000 2.20566 A44 1.73347 -0.00004 0.00000 0.00018 0.00019 1.73366 A45 1.86752 0.00002 0.00000 -0.00076 -0.00077 1.86675 A46 1.59041 0.00001 0.00000 -0.00259 -0.00259 1.58782 A47 1.87222 0.00001 0.00000 0.00032 0.00031 1.87253 A48 2.08057 0.00001 0.00000 0.00086 0.00086 2.08142 A49 2.20524 -0.00001 0.00000 0.00064 0.00064 2.20588 D1 -2.96861 -0.00003 0.00000 -0.00171 -0.00171 -2.97032 D2 0.62044 -0.00001 0.00000 0.00166 0.00166 0.62210 D3 -1.18132 0.00001 0.00000 -0.00067 -0.00067 -1.18198 D4 -0.07888 -0.00003 0.00000 -0.00277 -0.00277 -0.08165 D5 -2.77301 0.00000 0.00000 0.00059 0.00059 -2.77241 D6 1.70842 0.00001 0.00000 -0.00173 -0.00173 1.70669 D7 0.00203 -0.00003 0.00000 -0.00314 -0.00314 -0.00110 D8 2.89128 0.00000 0.00000 -0.00149 -0.00149 2.88979 D9 -2.88900 -0.00003 0.00000 -0.00211 -0.00211 -2.89111 D10 0.00025 -0.00001 0.00000 -0.00046 -0.00046 -0.00021 D11 -0.58794 -0.00002 0.00000 0.00064 0.00064 -0.58731 D12 -2.78841 -0.00003 0.00000 0.00045 0.00045 -2.78796 D13 1.50291 -0.00003 0.00000 0.00056 0.00057 1.50348 D14 2.98570 0.00001 0.00000 0.00387 0.00387 2.98958 D15 0.78523 0.00001 0.00000 0.00369 0.00369 0.78892 D16 -1.20663 0.00000 0.00000 0.00380 0.00380 -1.20283 D17 1.17020 0.00001 0.00000 0.00270 0.00270 1.17291 D18 -1.03026 0.00000 0.00000 0.00252 0.00252 -1.02775 D19 -3.02213 0.00000 0.00000 0.00263 0.00263 -3.01949 D20 2.95801 0.00001 0.00000 0.00303 0.00303 2.96104 D21 1.01332 0.00003 0.00000 0.00373 0.00373 1.01706 D22 -1.23266 0.00001 0.00000 0.00274 0.00274 -1.22992 D23 -1.21438 -0.00001 0.00000 0.00287 0.00287 -1.21151 D24 3.12412 0.00001 0.00000 0.00357 0.00357 3.12769 D25 0.87814 -0.00002 0.00000 0.00258 0.00258 0.88072 D26 0.85045 0.00001 0.00000 0.00284 0.00284 0.85329 D27 -1.09424 0.00003 0.00000 0.00354 0.00354 -1.09070 D28 2.94297 0.00000 0.00000 0.00255 0.00254 2.94551 D29 2.97148 0.00000 0.00000 -0.00152 -0.00152 2.96996 D30 0.08355 -0.00002 0.00000 -0.00313 -0.00313 0.08041 D31 -0.62312 0.00001 0.00000 0.00178 0.00178 -0.62134 D32 2.77214 -0.00001 0.00000 0.00016 0.00016 2.77230 D33 1.18236 0.00000 0.00000 -0.00046 -0.00046 1.18190 D34 -1.70557 -0.00002 0.00000 -0.00207 -0.00207 -1.70765 D35 2.78907 -0.00001 0.00000 0.00108 0.00107 2.79014 D36 -1.50237 0.00000 0.00000 0.00117 0.00117 -1.50120 D37 0.58894 -0.00003 0.00000 0.00058 0.00058 0.58952 D38 -0.79010 0.00002 0.00000 0.00429 0.00429 -0.78582 D39 1.20165 0.00003 0.00000 0.00438 0.00438 1.20603 D40 -2.99023 0.00000 0.00000 0.00379 0.00379 -2.98644 D41 1.02733 0.00002 0.00000 0.00321 0.00321 1.03054 D42 3.01908 0.00003 0.00000 0.00330 0.00330 3.02238 D43 -1.17280 0.00000 0.00000 0.00271 0.00271 -1.17008 D44 -2.96123 0.00002 0.00000 0.00335 0.00334 -2.95789 D45 -1.01704 0.00002 0.00000 0.00353 0.00353 -1.01351 D46 1.23007 0.00002 0.00000 0.00297 0.00297 1.23304 D47 1.21161 -0.00001 0.00000 0.00319 0.00319 1.21480 D48 -3.12739 -0.00001 0.00000 0.00338 0.00338 -3.12401 D49 -0.88027 -0.00001 0.00000 0.00281 0.00281 -0.87746 D50 -0.85370 0.00002 0.00000 0.00328 0.00328 -0.85042 D51 1.09049 0.00002 0.00000 0.00347 0.00347 1.09396 D52 -2.94558 0.00002 0.00000 0.00290 0.00290 -2.94267 D53 -0.00011 0.00000 0.00000 -0.00154 -0.00154 -0.00166 D54 2.19226 -0.00001 0.00000 -0.00134 -0.00134 2.19091 D55 -2.06257 -0.00002 0.00000 -0.00165 -0.00165 -2.06423 D56 -2.19243 0.00001 0.00000 -0.00175 -0.00175 -2.19419 D57 -0.00006 0.00000 0.00000 -0.00155 -0.00155 -0.00162 D58 2.02829 -0.00001 0.00000 -0.00186 -0.00186 2.02643 D59 2.06272 0.00000 0.00000 -0.00196 -0.00196 2.06076 D60 -2.02810 -0.00001 0.00000 -0.00176 -0.00176 -2.02986 D61 0.00026 -0.00002 0.00000 -0.00207 -0.00207 -0.00181 D62 0.12257 0.00001 0.00000 -0.00039 -0.00039 0.12218 D63 -3.03825 0.00000 0.00000 -0.00033 -0.00033 -3.03858 D64 1.86477 0.00000 0.00000 0.00131 0.00130 1.86608 D65 -0.07570 -0.00001 0.00000 0.00197 0.00197 -0.07372 D66 -2.73284 -0.00001 0.00000 -0.00142 -0.00142 -2.73426 D67 -1.25529 0.00001 0.00000 0.00125 0.00124 -1.25404 D68 3.08743 0.00000 0.00000 0.00191 0.00191 3.08934 D69 0.43028 0.00000 0.00000 -0.00148 -0.00148 0.42881 D70 -0.12153 -0.00001 0.00000 -0.00124 -0.00124 -0.12278 D71 3.03904 0.00000 0.00000 -0.00112 -0.00111 3.03793 D72 -1.86662 0.00002 0.00000 0.00232 0.00232 -1.86430 D73 0.07288 0.00000 0.00000 0.00248 0.00248 0.07536 D74 2.73413 0.00001 0.00000 0.00085 0.00085 2.73498 D75 1.25369 0.00001 0.00000 0.00219 0.00219 1.25589 D76 -3.08999 -0.00001 0.00000 0.00235 0.00235 -3.08764 D77 -0.42875 0.00000 0.00000 0.00072 0.00072 -0.42802 D78 0.00192 0.00003 0.00000 -0.00394 -0.00394 -0.00203 D79 1.84861 -0.00001 0.00000 -0.00392 -0.00392 1.84469 D80 -1.82205 0.00000 0.00000 -0.00016 -0.00015 -1.82220 D81 -1.84501 0.00003 0.00000 -0.00267 -0.00267 -1.84768 D82 0.00168 0.00000 0.00000 -0.00265 -0.00265 -0.00097 D83 2.61421 0.00001 0.00000 0.00112 0.00112 2.61533 D84 1.82088 0.00004 0.00000 -0.00069 -0.00069 1.82019 D85 -2.61561 0.00000 0.00000 -0.00067 -0.00067 -2.61628 D86 -0.00308 0.00001 0.00000 0.00310 0.00310 0.00002 Item Value Threshold Converged? Maximum Force 0.000595 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.012207 0.001800 NO RMS Displacement 0.003059 0.001200 NO Predicted change in Energy=-1.101743D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423592 0.315928 2.643666 2 6 0 0.248485 0.818017 2.092422 3 6 0 0.766002 -1.856366 1.855030 4 6 0 1.689395 -1.056489 2.521166 5 1 0 2.219614 0.993554 2.944097 6 1 0 1.023462 -2.883751 1.608527 7 1 0 0.098525 1.893504 2.033897 8 6 0 -0.711771 -1.553173 1.990180 9 1 0 -1.277510 -2.003559 1.169894 10 1 0 -1.052919 -2.068606 2.897610 11 6 0 -1.006800 -0.028855 2.124165 12 1 0 -1.724255 0.311353 1.372311 13 1 0 -1.486527 0.162750 3.092972 14 1 0 2.689353 -1.431484 2.727450 15 6 0 0.018317 -1.514494 -0.948468 16 8 0 -0.935449 -0.513580 -1.171043 17 6 0 -0.408972 0.713448 -0.749537 18 6 0 0.882211 0.451601 -0.076390 19 6 0 1.144874 -0.916036 -0.199277 20 1 0 1.615965 1.241985 -0.016579 21 1 0 2.119221 -1.379173 -0.252080 22 8 0 -0.156185 -2.642842 -1.324559 23 8 0 -0.997268 1.745483 -0.933226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391704 0.000000 3 C 2.402755 2.734319 0.000000 4 C 1.403277 2.402876 1.391472 0.000000 5 H 1.087698 2.154417 3.379512 2.159324 0.000000 6 H 3.386675 3.812851 1.087460 2.148316 4.271771 7 H 2.148574 1.087468 3.813010 3.386851 2.477377 8 C 2.912106 2.560290 1.514598 2.508832 3.998599 9 H 3.853308 3.337815 2.160329 3.394908 4.935622 10 H 3.447260 3.267196 2.107248 2.947265 4.482015 11 C 2.509096 1.514576 2.560285 2.912578 3.482435 12 H 3.394895 2.160318 3.336676 3.852774 4.300002 13 H 2.948582 2.107307 3.268519 3.449635 3.801037 14 H 2.159310 3.379549 2.154279 1.087700 2.479597 15 C 4.269504 3.839349 2.921559 3.878225 5.127189 16 O 4.561268 3.718206 3.722247 4.562561 5.400023 17 C 3.876873 2.918890 3.842952 4.270049 4.542120 18 C 2.776726 2.289021 3.011743 3.110174 3.347492 19 C 3.110907 3.010372 2.290839 2.777956 3.831762 20 H 2.823383 2.549046 3.718216 3.424693 3.031783 21 H 3.426750 3.718063 2.549280 2.824849 3.981892 22 O 5.195847 4.880273 3.402758 4.551075 6.090092 23 O 4.549544 3.400977 4.884343 5.196348 5.093855 6 7 8 9 10 6 H 0.000000 7 H 4.884528 0.000000 8 C 2.219714 3.540914 0.000000 9 H 2.502321 4.222212 1.093516 0.000000 10 H 2.576344 4.215465 1.097944 1.743466 0.000000 11 C 3.540943 2.219314 1.558378 2.209836 2.181956 12 H 4.220715 2.502683 2.209829 2.366299 2.905415 13 H 4.217202 2.574789 2.181923 2.904275 2.281476 14 H 2.477148 4.271880 3.482244 4.299913 3.799931 15 C 3.069756 4.529391 3.028229 2.530970 4.030744 16 O 4.145003 4.139420 3.335283 2.795894 4.357274 17 C 4.533451 3.065549 3.568656 3.438125 4.632081 18 C 3.739448 2.673305 3.290989 3.499347 4.352108 19 C 2.674846 3.738372 2.940544 2.987521 3.968554 20 H 4.473671 2.632784 4.154317 4.507047 5.155138 21 H 2.631787 4.474296 3.615595 3.734923 4.523089 22 O 3.170583 5.650004 3.533207 2.808621 4.354376 23 O 5.654526 3.166463 4.416893 4.307780 5.406078 11 12 13 14 15 11 C 0.000000 12 H 1.093512 0.000000 13 H 1.097924 1.743351 0.000000 14 H 3.999109 4.934959 4.484770 0.000000 15 C 3.563574 3.428745 4.627195 4.544633 0.000000 16 O 3.331433 2.787719 4.352348 5.401850 1.400371 17 C 3.027635 2.528614 4.028557 5.127357 2.277252 18 C 2.939667 2.985309 3.967267 3.830573 2.317836 19 C 3.288643 3.494034 4.350512 3.349154 1.479382 20 H 3.616174 3.735260 4.523219 3.978604 3.319499 21 H 4.152338 4.502093 5.154447 3.034038 2.217445 22 O 4.410235 4.296420 5.399605 5.097377 1.202108 23 O 3.534969 2.810826 4.353699 6.089732 3.414542 16 17 18 19 20 16 O 0.000000 17 C 1.400159 0.000000 18 C 2.331036 1.479475 0.000000 19 C 2.331104 2.317853 1.398042 0.000000 20 H 3.305225 2.217420 1.080130 2.216384 0.000000 21 H 3.305262 3.319381 2.216483 1.080110 2.679403 22 O 2.272570 3.414562 3.494534 2.437391 4.465782 23 O 2.272388 1.202052 2.437363 3.494444 2.814736 21 22 23 21 H 0.000000 22 O 2.815056 0.000000 23 O 4.465416 4.485305 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 2.331598 0.706537 -0.699802 2 6 0 1.406820 1.368450 0.102381 3 6 0 1.413501 -1.365857 0.097389 4 6 0 2.334466 -0.696733 -0.702793 5 1 0 2.867974 1.247463 -1.476196 6 1 0 1.289573 -2.440965 -0.009165 7 1 0 1.278710 2.443542 0.000635 8 6 0 1.037339 -0.781255 1.443030 9 1 0 0.084203 -1.188875 1.791102 10 1 0 1.787760 -1.141514 2.158965 11 6 0 1.032266 0.777113 1.445500 12 1 0 0.075940 1.177408 1.793307 13 1 0 1.779027 1.139940 2.163930 14 1 0 2.872885 -1.232123 -1.481608 15 6 0 -1.484659 -1.139913 -0.194366 16 8 0 -2.036015 -0.002188 0.407819 17 6 0 -1.487836 1.137337 -0.193370 18 6 0 -0.414285 0.699591 -1.112453 19 6 0 -0.412938 -0.698450 -1.113655 20 1 0 -0.127763 1.341168 -1.932797 21 1 0 -0.125215 -1.338233 -1.934953 22 8 0 -1.873766 -2.244602 0.076416 23 8 0 -1.880309 2.240698 0.077717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959217 0.8576817 0.6606439 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1774544577 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001416 0.000027 -0.001762 Ang= -0.26 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679310795 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0092 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 -0.000092820 0.000087370 -0.000062369 2 6 0.000076543 -0.000027569 0.000012313 3 6 -0.000014180 0.000035685 -0.000075623 4 6 -0.000004647 -0.000038057 0.000010059 5 1 -0.000000336 -0.000000725 0.000002782 6 1 -0.000022788 -0.000004329 0.000008494 7 1 0.000020751 0.000001765 -0.000005290 8 6 0.000035550 -0.000023244 0.000001698 9 1 0.000014547 -0.000003725 -0.000016449 10 1 -0.000004367 0.000015415 0.000003320 11 6 0.000019299 -0.000014864 0.000014927 12 1 -0.000004296 0.000006321 0.000000799 13 1 0.000011394 -0.000014543 0.000008719 14 1 0.000002954 0.000002454 0.000002772 15 6 -0.000019601 0.000069040 -0.000004217 16 8 0.000081237 -0.000035112 0.000039761 17 6 0.000058200 -0.000110255 -0.000031447 18 6 -0.000027134 -0.000022275 0.000075521 19 6 -0.000032650 -0.000007508 0.000092539 20 1 -0.000002059 -0.000000263 -0.000032109 21 1 0.000002535 0.000005436 -0.000028896 22 8 -0.000017733 -0.000045231 -0.000015917 23 8 -0.000080401 0.000124213 -0.000001384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124213 RMS 0.000040788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145503 RMS 0.000019226 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 16 17 22 23 26 28 30 31 32 33 37 38 39 40 41 42 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02765 0.00113 0.00252 0.00486 0.01006 Eigenvalues --- 0.01238 0.01316 0.01390 0.01711 0.02217 Eigenvalues --- 0.02330 0.02484 0.02652 0.03098 0.03267 Eigenvalues --- 0.03659 0.03723 0.03997 0.04042 0.04216 Eigenvalues --- 0.04269 0.04371 0.04674 0.04918 0.05927 Eigenvalues --- 0.06050 0.06200 0.06583 0.07701 0.08548 Eigenvalues --- 0.09457 0.10546 0.10779 0.11149 0.11407 Eigenvalues --- 0.12512 0.14609 0.17005 0.18247 0.20478 Eigenvalues --- 0.21327 0.22699 0.23628 0.25163 0.25811 Eigenvalues --- 0.27896 0.30697 0.33624 0.36759 0.38377 Eigenvalues --- 0.39033 0.39173 0.39226 0.39297 0.39427 Eigenvalues --- 0.39467 0.39603 0.39744 0.39990 0.51357 Eigenvalues --- 0.54037 0.63399 0.80075 Eigenvectors required to have negative eigenvalues: R6 R10 D85 D83 D5 1 0.57320 0.57001 -0.16765 0.13743 -0.12767 D31 D74 D11 D2 D13 1 0.12366 0.12316 0.12036 -0.11910 0.11863 RFO step: Lambda0=1.562174315D-07 Lambda=-5.71352658D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00184648 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62994 -0.00011 0.00000 -0.00071 -0.00071 2.62923 R2 2.65181 0.00004 0.00000 0.00045 0.00045 2.65226 R3 2.05545 0.00000 0.00000 0.00001 0.00001 2.05546 R4 2.05502 0.00000 0.00000 -0.00002 -0.00002 2.05500 R5 2.86213 0.00000 0.00000 -0.00012 -0.00012 2.86201 R6 4.32562 -0.00004 0.00000 0.00292 0.00292 4.32854 R7 2.62950 0.00000 0.00000 -0.00017 -0.00017 2.62933 R8 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R9 2.86217 -0.00006 0.00000 -0.00026 -0.00026 2.86192 R10 4.32906 -0.00006 0.00000 0.00062 0.00062 4.32967 R11 2.05545 0.00000 0.00000 0.00000 0.00000 2.05546 R12 2.06645 0.00001 0.00000 0.00002 0.00002 2.06647 R13 2.07481 0.00000 0.00000 -0.00003 -0.00003 2.07479 R14 2.94491 -0.00001 0.00000 0.00000 0.00000 2.94490 R15 2.06644 0.00001 0.00000 0.00003 0.00003 2.06646 R16 2.07478 0.00000 0.00000 0.00002 0.00002 2.07479 R17 2.64632 -0.00006 0.00000 -0.00048 -0.00048 2.64584 R18 2.79563 -0.00001 0.00000 0.00001 0.00001 2.79564 R19 2.27166 0.00005 0.00000 0.00010 0.00010 2.27176 R20 2.64592 -0.00002 0.00000 0.00000 0.00000 2.64591 R21 2.79580 0.00000 0.00000 -0.00005 -0.00005 2.79576 R22 2.27155 0.00015 0.00000 0.00025 0.00025 2.27180 R23 2.64192 -0.00001 0.00000 -0.00036 -0.00036 2.64156 R24 2.04115 0.00000 0.00000 -0.00001 -0.00001 2.04114 R25 2.04111 0.00000 0.00000 0.00002 0.00002 2.04113 A1 2.06940 0.00001 0.00000 0.00014 0.00014 2.06954 A2 2.09738 0.00000 0.00000 0.00017 0.00017 2.09756 A3 2.08838 0.00000 0.00000 -0.00018 -0.00018 2.08820 A4 2.08812 -0.00001 0.00000 0.00000 0.00000 2.08812 A5 2.08264 0.00000 0.00000 -0.00004 -0.00004 2.08261 A6 1.65467 0.00001 0.00000 -0.00019 -0.00019 1.65447 A7 2.02620 0.00001 0.00000 0.00038 0.00038 2.02658 A8 1.71681 0.00000 0.00000 -0.00009 -0.00009 1.71673 A9 1.73129 -0.00002 0.00000 -0.00052 -0.00052 1.73078 A10 2.08805 0.00001 0.00000 0.00018 0.00018 2.08823 A11 2.08252 0.00000 0.00000 0.00030 0.00030 2.08282 A12 1.65448 0.00000 0.00000 -0.00034 -0.00034 1.65414 A13 2.02678 -0.00001 0.00000 -0.00031 -0.00031 2.02647 A14 1.71668 0.00001 0.00000 0.00013 0.00013 1.71681 A15 1.73069 0.00000 0.00000 -0.00016 -0.00016 1.73053 A16 2.06951 -0.00001 0.00000 0.00008 0.00008 2.06958 A17 2.08835 0.00000 0.00000 -0.00014 -0.00014 2.08821 A18 2.09750 0.00001 0.00000 -0.00002 -0.00002 2.09748 A19 1.93413 -0.00001 0.00000 -0.00007 -0.00007 1.93406 A20 1.85765 0.00001 0.00000 0.00014 0.00014 1.85778 A21 1.96947 0.00000 0.00000 0.00011 0.00011 1.96957 A22 1.83990 0.00001 0.00000 -0.00004 -0.00004 1.83986 A23 1.94918 0.00001 0.00000 0.00008 0.00008 1.94926 A24 1.90637 -0.00001 0.00000 -0.00023 -0.00023 1.90614 A25 1.96949 0.00001 0.00000 0.00015 0.00015 1.96964 A26 1.93415 -0.00001 0.00000 -0.00010 -0.00010 1.93405 A27 1.85777 0.00000 0.00000 -0.00007 -0.00007 1.85770 A28 1.94917 0.00000 0.00000 0.00002 0.00002 1.94920 A29 1.90635 -0.00001 0.00000 -0.00019 -0.00019 1.90616 A30 1.83976 0.00001 0.00000 0.00017 0.00017 1.83993 A31 1.88599 -0.00001 0.00000 -0.00008 -0.00008 1.88591 A32 2.12034 0.00000 0.00000 0.00005 0.00005 2.12039 A33 2.27666 0.00002 0.00000 0.00003 0.00003 2.27669 A34 1.89909 0.00004 0.00000 0.00016 0.00016 1.89925 A35 1.88602 -0.00003 0.00000 -0.00013 -0.00013 1.88589 A36 2.12043 0.00002 0.00000 0.00002 0.00002 2.12045 A37 2.27655 0.00001 0.00000 0.00010 0.00010 2.27665 A38 1.73265 0.00000 0.00000 0.00049 0.00049 1.73314 A39 1.86700 0.00000 0.00000 0.00002 0.00002 1.86702 A40 1.58927 0.00000 0.00000 -0.00084 -0.00084 1.58843 A41 1.87246 0.00000 0.00000 0.00004 0.00004 1.87251 A42 2.08122 0.00000 0.00000 0.00002 0.00001 2.08124 A43 2.20566 0.00000 0.00000 0.00017 0.00017 2.20584 A44 1.73366 -0.00001 0.00000 -0.00083 -0.00083 1.73283 A45 1.86675 0.00001 0.00000 -0.00005 -0.00005 1.86670 A46 1.58782 0.00001 0.00000 0.00074 0.00075 1.58857 A47 1.87253 0.00000 0.00000 0.00004 0.00004 1.87257 A48 2.08142 -0.00001 0.00000 -0.00005 -0.00005 2.08138 A49 2.20588 0.00000 0.00000 0.00000 0.00000 2.20587 D1 -2.97032 0.00000 0.00000 0.00001 0.00001 -2.97031 D2 0.62210 -0.00001 0.00000 -0.00094 -0.00094 0.62116 D3 -1.18198 0.00000 0.00000 -0.00021 -0.00021 -1.18219 D4 -0.08165 0.00000 0.00000 0.00056 0.00056 -0.08109 D5 -2.77241 0.00000 0.00000 -0.00038 -0.00038 -2.77280 D6 1.70669 0.00001 0.00000 0.00034 0.00034 1.70703 D7 -0.00110 0.00001 0.00000 0.00118 0.00118 0.00008 D8 2.88979 0.00001 0.00000 0.00082 0.00082 2.89062 D9 -2.89111 0.00000 0.00000 0.00058 0.00058 -2.89053 D10 -0.00021 0.00000 0.00000 0.00022 0.00022 0.00001 D11 -0.58731 -0.00001 0.00000 -0.00107 -0.00107 -0.58838 D12 -2.78796 0.00000 0.00000 -0.00114 -0.00114 -2.78910 D13 1.50348 -0.00001 0.00000 -0.00126 -0.00126 1.50222 D14 2.98958 -0.00001 0.00000 -0.00189 -0.00189 2.98768 D15 0.78892 -0.00001 0.00000 -0.00196 -0.00196 0.78696 D16 -1.20283 -0.00001 0.00000 -0.00208 -0.00208 -1.20490 D17 1.17291 0.00000 0.00000 -0.00162 -0.00162 1.17129 D18 -1.02775 0.00000 0.00000 -0.00169 -0.00169 -1.02944 D19 -3.01949 -0.00001 0.00000 -0.00181 -0.00181 -3.02130 D20 2.96104 0.00000 0.00000 -0.00195 -0.00195 2.95909 D21 1.01706 0.00000 0.00000 -0.00220 -0.00220 1.01486 D22 -1.22992 0.00000 0.00000 -0.00205 -0.00205 -1.23197 D23 -1.21151 -0.00001 0.00000 -0.00201 -0.00201 -1.21352 D24 3.12769 -0.00001 0.00000 -0.00226 -0.00226 3.12544 D25 0.88072 -0.00001 0.00000 -0.00211 -0.00211 0.87861 D26 0.85329 0.00000 0.00000 -0.00177 -0.00177 0.85152 D27 -1.09070 0.00000 0.00000 -0.00202 -0.00202 -1.09271 D28 2.94551 0.00000 0.00000 -0.00187 -0.00187 2.94365 D29 2.96996 0.00000 0.00000 0.00008 0.00008 2.97004 D30 0.08041 0.00001 0.00000 0.00046 0.00046 0.08087 D31 -0.62134 -0.00001 0.00000 0.00042 0.00042 -0.62092 D32 2.77230 0.00000 0.00000 0.00080 0.00080 2.77310 D33 1.18190 -0.00001 0.00000 0.00010 0.00010 1.18200 D34 -1.70765 -0.00001 0.00000 0.00048 0.00048 -1.70717 D35 2.79014 0.00000 0.00000 -0.00220 -0.00220 2.78794 D36 -1.50120 0.00000 0.00000 -0.00221 -0.00221 -1.50342 D37 0.58952 -0.00001 0.00000 -0.00234 -0.00234 0.58717 D38 -0.78582 0.00000 0.00000 -0.00176 -0.00176 -0.78757 D39 1.20603 0.00000 0.00000 -0.00177 -0.00177 1.20426 D40 -2.98644 -0.00001 0.00000 -0.00190 -0.00189 -2.98834 D41 1.03054 0.00000 0.00000 -0.00179 -0.00179 1.02876 D42 3.02238 0.00001 0.00000 -0.00180 -0.00180 3.02059 D43 -1.17008 0.00000 0.00000 -0.00192 -0.00192 -1.17201 D44 -2.95789 0.00000 0.00000 -0.00190 -0.00190 -2.95979 D45 -1.01351 0.00001 0.00000 -0.00219 -0.00219 -1.01571 D46 1.23304 0.00001 0.00000 -0.00191 -0.00191 1.23113 D47 1.21480 -0.00001 0.00000 -0.00203 -0.00203 1.21277 D48 -3.12401 -0.00001 0.00000 -0.00233 -0.00233 -3.12634 D49 -0.87746 -0.00001 0.00000 -0.00204 -0.00204 -0.87950 D50 -0.85042 0.00000 0.00000 -0.00170 -0.00170 -0.85212 D51 1.09396 0.00000 0.00000 -0.00200 -0.00200 1.09196 D52 -2.94267 0.00000 0.00000 -0.00171 -0.00171 -2.94438 D53 -0.00166 0.00000 0.00000 0.00243 0.00243 0.00077 D54 2.19091 0.00000 0.00000 0.00244 0.00244 2.19335 D55 -2.06423 0.00000 0.00000 0.00254 0.00254 -2.06168 D56 -2.19419 0.00001 0.00000 0.00238 0.00238 -2.19181 D57 -0.00162 0.00001 0.00000 0.00239 0.00239 0.00077 D58 2.02643 0.00001 0.00000 0.00249 0.00249 2.02892 D59 2.06076 0.00001 0.00000 0.00252 0.00252 2.06327 D60 -2.02986 0.00000 0.00000 0.00253 0.00253 -2.02733 D61 -0.00181 0.00000 0.00000 0.00263 0.00263 0.00082 D62 0.12218 0.00001 0.00000 0.00007 0.00007 0.12224 D63 -3.03858 0.00001 0.00000 -0.00003 -0.00003 -3.03861 D64 1.86608 0.00000 0.00000 -0.00107 -0.00108 1.86500 D65 -0.07372 0.00000 0.00000 -0.00070 -0.00070 -0.07443 D66 -2.73426 0.00001 0.00000 -0.00070 -0.00070 -2.73495 D67 -1.25404 0.00000 0.00000 -0.00097 -0.00097 -1.25501 D68 3.08934 0.00000 0.00000 -0.00060 -0.00060 3.08874 D69 0.42881 0.00001 0.00000 -0.00059 -0.00059 0.42822 D70 -0.12278 -0.00001 0.00000 0.00057 0.00057 -0.12221 D71 3.03793 0.00000 0.00000 0.00074 0.00074 3.03867 D72 -1.86430 0.00000 0.00000 -0.00125 -0.00125 -1.86555 D73 0.07536 0.00000 0.00000 -0.00102 -0.00102 0.07434 D74 2.73498 -0.00001 0.00000 -0.00056 -0.00056 2.73442 D75 1.25589 -0.00001 0.00000 -0.00145 -0.00145 1.25444 D76 -3.08764 -0.00001 0.00000 -0.00122 -0.00122 -3.08886 D77 -0.42802 -0.00002 0.00000 -0.00076 -0.00076 -0.42878 D78 -0.00203 0.00001 0.00000 0.00253 0.00253 0.00051 D79 1.84469 0.00000 0.00000 0.00160 0.00160 1.84629 D80 -1.82220 -0.00001 0.00000 0.00158 0.00158 -1.82062 D81 -1.84768 0.00001 0.00000 0.00195 0.00195 -1.84573 D82 -0.00097 0.00000 0.00000 0.00102 0.00102 0.00005 D83 2.61533 -0.00001 0.00000 0.00100 0.00100 2.61633 D84 1.82019 0.00002 0.00000 0.00151 0.00151 1.82170 D85 -2.61628 0.00001 0.00000 0.00058 0.00058 -2.61570 D86 0.00002 0.00000 0.00000 0.00055 0.00055 0.00057 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007195 0.001800 NO RMS Displacement 0.001847 0.001200 NO Predicted change in Energy=-2.075493D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424082 0.315830 2.643681 2 6 0 0.249185 0.818717 2.093670 3 6 0 0.765009 -1.856153 1.854871 4 6 0 1.688809 -1.057037 2.521166 5 1 0 2.220871 0.992704 2.943786 6 1 0 1.021531 -2.883783 1.608410 7 1 0 0.100088 1.894315 2.035153 8 6 0 -0.712496 -1.551867 1.988969 9 1 0 -1.277700 -2.000241 1.167198 10 1 0 -1.055242 -2.068614 2.895031 11 6 0 -1.006406 -0.027575 2.125667 12 1 0 -1.724608 0.314261 1.375245 13 1 0 -1.484683 0.162654 3.095471 14 1 0 2.688543 -1.432686 2.727350 15 6 0 0.020344 -1.515741 -0.948922 16 8 0 -0.934721 -0.516399 -1.171405 17 6 0 -0.410339 0.711437 -0.749646 18 6 0 0.881494 0.451520 -0.077053 19 6 0 1.145803 -0.915655 -0.199367 20 1 0 1.614134 1.242958 -0.017616 21 1 0 2.120735 -1.377654 -0.251570 22 8 0 -0.152377 -2.644349 -1.325227 23 8 0 -1.000696 1.742571 -0.932636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391327 0.000000 3 C 2.402937 2.734598 0.000000 4 C 1.403515 2.402857 1.391380 0.000000 5 H 1.087701 2.154185 3.379534 2.159430 0.000000 6 H 3.386939 3.813201 1.087461 2.148344 4.271861 7 H 2.148228 1.087458 3.813218 3.386845 2.477143 8 C 2.912372 2.560364 1.514462 2.508856 3.998895 9 H 3.852767 3.337103 2.160166 3.394560 4.934975 10 H 3.449029 3.268086 2.107223 2.948369 4.484078 11 C 2.508693 1.514511 2.560261 2.912112 3.482184 12 H 3.394581 2.160201 3.337504 3.852922 4.299698 13 H 2.947625 2.107207 3.267382 3.447974 3.800411 14 H 2.159437 3.379472 2.154188 1.087701 2.479532 15 C 4.269887 3.841801 2.920901 3.877589 5.127162 16 O 4.561956 3.720871 3.720534 4.561828 5.400921 17 C 3.877664 2.920776 3.841545 4.269910 4.543547 18 C 2.777626 2.290565 3.011852 3.110987 3.348473 19 C 3.110775 3.011643 2.291165 2.777795 3.831059 20 H 2.824569 2.549627 3.719100 3.426510 3.033258 21 H 3.425740 3.718453 2.550303 2.824432 3.979814 22 O 5.196164 4.882923 3.402334 4.550194 6.089740 23 O 4.550295 3.402093 4.882491 5.196151 5.095826 6 7 8 9 10 6 H 0.000000 7 H 4.884812 0.000000 8 C 2.219387 3.540988 0.000000 9 H 2.502354 4.221281 1.093527 0.000000 10 H 2.575439 4.216513 1.097930 1.743436 0.000000 11 C 3.540905 2.219501 1.558376 2.209904 2.181776 12 H 4.221745 2.502312 2.209855 2.366417 2.904461 13 H 4.215833 2.575737 2.181789 2.905030 2.281042 14 H 2.477224 4.271788 3.482310 4.299683 3.801112 15 C 3.068201 4.532057 3.028129 2.529352 4.029706 16 O 4.142318 4.142992 3.333098 2.790786 4.354285 17 C 4.531698 3.068361 3.565650 3.432172 4.629066 18 C 3.739604 2.674633 3.289804 3.495914 4.351472 19 C 2.675263 3.739322 2.940554 2.986167 3.968528 20 H 4.474945 2.632577 4.153389 4.503868 5.155152 21 H 2.633666 4.474136 3.616292 3.734953 4.523865 22 O 3.168850 5.652907 3.534281 2.809521 4.353988 23 O 5.652386 3.168994 4.412727 4.300544 5.401772 11 12 13 14 15 11 C 0.000000 12 H 1.093526 0.000000 13 H 1.097933 1.743481 0.000000 14 H 3.998626 4.935171 4.482906 0.000000 15 C 3.566784 3.434460 4.630252 4.543254 0.000000 16 O 3.333881 2.792730 4.355433 5.400732 1.400119 17 C 3.028012 2.529864 4.029926 5.127361 2.277174 18 C 2.940352 2.986600 3.968267 3.831492 2.317726 19 C 3.290360 3.497335 4.351801 3.348588 1.479389 20 H 3.615957 3.734935 4.523388 3.980988 3.319325 21 H 4.153670 4.505082 5.155024 3.033051 2.217433 22 O 4.414242 4.303235 5.403414 5.095324 1.202162 23 O 3.533647 2.808991 4.353852 6.090011 3.414584 16 17 18 19 20 16 O 0.000000 17 C 1.400156 0.000000 18 C 2.330904 1.479450 0.000000 19 C 2.330846 2.317717 1.397851 0.000000 20 H 3.305031 2.217403 1.080124 2.216298 0.000000 21 H 3.305097 3.319445 2.216315 1.080121 2.679363 22 O 2.272421 3.414548 3.494458 2.437461 4.465598 23 O 2.272511 1.202183 2.437514 3.494467 2.814997 21 22 23 21 H 0.000000 22 O 2.815012 0.000000 23 O 4.465757 4.485403 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 2.333130 0.700869 -0.701765 2 6 0 1.410954 1.367032 0.099241 3 6 0 1.410263 -1.367566 0.100730 4 6 0 2.332813 -0.702645 -0.700969 5 1 0 2.870500 1.238309 -1.479894 6 1 0 1.283898 -2.442685 -0.002814 7 1 0 1.285291 2.442125 -0.005386 8 6 0 1.034448 -0.778690 1.444450 9 1 0 0.079263 -1.181988 1.791977 10 1 0 1.782395 -1.140174 2.162331 11 6 0 1.035434 0.779685 1.443768 12 1 0 0.081004 1.184429 1.791683 13 1 0 1.784424 1.140866 2.160720 14 1 0 2.869945 -1.241222 -1.478476 15 6 0 -1.486695 -1.138394 -0.193847 16 8 0 -2.036044 0.000312 0.407733 17 6 0 -1.486102 1.138780 -0.193842 18 6 0 -0.413836 0.698826 -1.113330 19 6 0 -0.414212 -0.699025 -1.113264 20 1 0 -0.126831 1.339452 -1.934241 21 1 0 -0.127091 -1.339912 -1.933926 22 8 0 -1.877597 -2.242385 0.077432 23 8 0 -1.876357 2.243017 0.077460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958596 0.8576094 0.6605933 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1585575130 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000723 -0.000038 0.000832 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679310952 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0092 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 0.000038036 -0.000038267 0.000007833 2 6 -0.000018620 0.000015673 0.000029496 3 6 0.000032015 -0.000002441 0.000035189 4 6 -0.000008547 0.000005078 -0.000011935 5 1 0.000001634 0.000001464 -0.000005699 6 1 0.000011066 0.000002924 -0.000006841 7 1 -0.000006329 0.000001450 -0.000008601 8 6 -0.000015447 0.000011376 -0.000002826 9 1 -0.000003379 -0.000001022 0.000007621 10 1 0.000003482 -0.000004240 0.000001164 11 6 -0.000022571 0.000005635 -0.000012964 12 1 -0.000002579 0.000000630 0.000005180 13 1 0.000000587 0.000003587 -0.000002478 14 1 0.000000812 -0.000000413 -0.000004331 15 6 0.000006955 -0.000038109 0.000001321 16 8 -0.000045332 0.000026939 -0.000012217 17 6 -0.000029291 0.000043015 0.000004497 18 6 0.000011630 0.000010640 -0.000031463 19 6 0.000012115 0.000006891 -0.000022077 20 1 -0.000001795 -0.000002597 0.000006511 21 1 -0.000005284 -0.000003591 0.000006233 22 8 0.000005469 0.000021350 0.000009118 23 8 0.000035373 -0.000065973 0.000007269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065973 RMS 0.000018640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075646 RMS 0.000009158 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 16 17 22 23 26 28 30 31 32 33 37 38 39 40 41 42 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02728 0.00138 0.00254 0.00498 0.01011 Eigenvalues --- 0.01239 0.01315 0.01386 0.01715 0.02200 Eigenvalues --- 0.02338 0.02474 0.02657 0.03089 0.03267 Eigenvalues --- 0.03654 0.03723 0.04005 0.04041 0.04217 Eigenvalues --- 0.04289 0.04383 0.04670 0.04923 0.05943 Eigenvalues --- 0.06038 0.06200 0.06583 0.07705 0.08546 Eigenvalues --- 0.09510 0.10547 0.10786 0.11157 0.11442 Eigenvalues --- 0.12525 0.14642 0.17031 0.18276 0.20539 Eigenvalues --- 0.21332 0.22739 0.23682 0.25196 0.25840 Eigenvalues --- 0.27946 0.30744 0.33691 0.36812 0.38379 Eigenvalues --- 0.39034 0.39174 0.39226 0.39297 0.39428 Eigenvalues --- 0.39467 0.39604 0.39744 0.39995 0.51367 Eigenvalues --- 0.54057 0.63424 0.80899 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D83 D31 1 0.59179 0.55350 -0.15237 0.14128 0.12970 D5 D37 D2 D32 D11 1 -0.12749 -0.12416 -0.12388 0.11647 0.11415 RFO step: Lambda0=2.546565071D-08 Lambda=-5.92461579D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036714 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62923 0.00004 0.00000 0.00013 0.00013 2.62936 R2 2.65226 -0.00002 0.00000 -0.00013 -0.00013 2.65213 R3 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 R4 2.05500 0.00000 0.00000 0.00001 0.00001 2.05500 R5 2.86201 0.00001 0.00000 0.00003 0.00003 2.86204 R6 4.32854 0.00002 0.00000 0.00008 0.00008 4.32862 R7 2.62933 -0.00002 0.00000 0.00006 0.00006 2.62939 R8 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R9 2.86192 0.00003 0.00000 0.00013 0.00013 2.86205 R10 4.32967 0.00001 0.00000 -0.00112 -0.00112 4.32856 R11 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 R12 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R13 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R14 2.94490 0.00001 0.00000 0.00001 0.00001 2.94492 R15 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R16 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R17 2.64584 0.00003 0.00000 0.00011 0.00011 2.64595 R18 2.79564 0.00001 0.00000 0.00007 0.00007 2.79571 R19 2.27176 -0.00002 0.00000 -0.00004 -0.00004 2.27172 R20 2.64591 0.00000 0.00000 0.00003 0.00003 2.64595 R21 2.79576 0.00000 0.00000 -0.00004 -0.00004 2.79571 R22 2.27180 -0.00008 0.00000 -0.00007 -0.00007 2.27172 R23 2.64156 0.00000 0.00000 0.00009 0.00009 2.64164 R24 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R25 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 A1 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A2 2.09756 0.00000 0.00000 -0.00006 -0.00006 2.09750 A3 2.08820 0.00000 0.00000 0.00005 0.00005 2.08824 A4 2.08812 0.00001 0.00000 0.00005 0.00005 2.08816 A5 2.08261 0.00000 0.00000 0.00009 0.00009 2.08269 A6 1.65447 -0.00001 0.00000 -0.00010 -0.00010 1.65438 A7 2.02658 -0.00001 0.00000 -0.00005 -0.00005 2.02653 A8 1.71673 0.00000 0.00000 -0.00001 -0.00001 1.71671 A9 1.73078 0.00000 0.00000 -0.00007 -0.00007 1.73071 A10 2.08823 -0.00001 0.00000 -0.00006 -0.00006 2.08816 A11 2.08282 0.00000 0.00000 -0.00014 -0.00014 2.08268 A12 1.65414 0.00000 0.00000 0.00024 0.00024 1.65438 A13 2.02647 0.00000 0.00000 0.00005 0.00005 2.02652 A14 1.71681 0.00000 0.00000 -0.00009 -0.00009 1.71672 A15 1.73053 0.00000 0.00000 0.00020 0.00020 1.73073 A16 2.06958 0.00000 0.00000 -0.00004 -0.00004 2.06954 A17 2.08821 0.00000 0.00000 0.00003 0.00003 2.08825 A18 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A19 1.93406 0.00000 0.00000 0.00002 0.00002 1.93408 A20 1.85778 0.00000 0.00000 -0.00005 -0.00005 1.85774 A21 1.96957 0.00001 0.00000 -0.00001 -0.00001 1.96956 A22 1.83986 0.00000 0.00000 0.00002 0.00002 1.83988 A23 1.94926 0.00000 0.00000 -0.00002 -0.00002 1.94924 A24 1.90614 0.00000 0.00000 0.00005 0.00005 1.90619 A25 1.96964 -0.00001 0.00000 -0.00007 -0.00007 1.96958 A26 1.93405 0.00001 0.00000 0.00003 0.00003 1.93408 A27 1.85770 0.00000 0.00000 0.00003 0.00003 1.85773 A28 1.94920 0.00001 0.00000 0.00004 0.00004 1.94923 A29 1.90616 0.00000 0.00000 0.00003 0.00003 1.90619 A30 1.83993 0.00000 0.00000 -0.00006 -0.00006 1.83987 A31 1.88591 0.00000 0.00000 0.00002 0.00002 1.88593 A32 2.12039 0.00000 0.00000 0.00002 0.00002 2.12041 A33 2.27669 -0.00001 0.00000 -0.00005 -0.00005 2.27664 A34 1.89925 -0.00002 0.00000 -0.00006 -0.00006 1.89919 A35 1.88589 0.00002 0.00000 0.00005 0.00005 1.88594 A36 2.12045 -0.00001 0.00000 -0.00004 -0.00004 2.12041 A37 2.27665 -0.00001 0.00000 0.00000 0.00000 2.27665 A38 1.73314 0.00000 0.00000 -0.00012 -0.00012 1.73303 A39 1.86702 0.00000 0.00000 -0.00016 -0.00016 1.86686 A40 1.58843 0.00000 0.00000 0.00010 0.00010 1.58852 A41 1.87251 0.00000 0.00000 0.00002 0.00002 1.87253 A42 2.08124 0.00000 0.00000 0.00006 0.00006 2.08130 A43 2.20584 0.00000 0.00000 0.00000 0.00000 2.20584 A44 1.73283 0.00000 0.00000 0.00018 0.00018 1.73301 A45 1.86670 0.00000 0.00000 0.00018 0.00018 1.86687 A46 1.58857 -0.00001 0.00000 -0.00003 -0.00003 1.58854 A47 1.87257 0.00000 0.00000 -0.00005 -0.00005 1.87253 A48 2.08138 0.00000 0.00000 -0.00008 -0.00008 2.08130 A49 2.20587 0.00000 0.00000 -0.00004 -0.00004 2.20584 D1 -2.97031 0.00000 0.00000 0.00021 0.00021 -2.97010 D2 0.62116 0.00000 0.00000 0.00003 0.00003 0.62119 D3 -1.18219 0.00000 0.00000 0.00015 0.00015 -1.18204 D4 -0.08109 0.00000 0.00000 0.00016 0.00016 -0.08092 D5 -2.77280 0.00000 0.00000 -0.00002 -0.00002 -2.77281 D6 1.70703 0.00000 0.00000 0.00010 0.00010 1.70713 D7 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00002 D8 2.89062 0.00000 0.00000 -0.00007 -0.00007 2.89055 D9 -2.89053 0.00000 0.00000 0.00000 0.00000 -2.89053 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D11 -0.58838 0.00001 0.00000 0.00045 0.00045 -0.58793 D12 -2.78910 0.00000 0.00000 0.00043 0.00043 -2.78868 D13 1.50222 0.00001 0.00000 0.00046 0.00046 1.50268 D14 2.98768 0.00000 0.00000 0.00025 0.00025 2.98793 D15 0.78696 0.00000 0.00000 0.00023 0.00023 0.78719 D16 -1.20490 0.00000 0.00000 0.00026 0.00026 -1.20464 D17 1.17129 0.00000 0.00000 0.00032 0.00032 1.17160 D18 -1.02944 0.00000 0.00000 0.00030 0.00030 -1.02914 D19 -3.02130 0.00000 0.00000 0.00033 0.00033 -3.02097 D20 2.95909 0.00000 0.00000 0.00032 0.00032 2.95940 D21 1.01486 0.00000 0.00000 0.00039 0.00039 1.01525 D22 -1.23197 0.00000 0.00000 0.00038 0.00038 -1.23159 D23 -1.21352 0.00000 0.00000 0.00034 0.00034 -1.21318 D24 3.12544 0.00000 0.00000 0.00041 0.00041 3.12585 D25 0.87861 0.00000 0.00000 0.00041 0.00041 0.87902 D26 0.85152 -0.00001 0.00000 0.00026 0.00026 0.85178 D27 -1.09271 -0.00001 0.00000 0.00033 0.00033 -1.09238 D28 2.94365 0.00000 0.00000 0.00033 0.00033 2.94398 D29 2.97004 0.00000 0.00000 0.00008 0.00008 2.97012 D30 0.08087 0.00000 0.00000 0.00008 0.00008 0.08095 D31 -0.62092 0.00000 0.00000 -0.00030 -0.00030 -0.62122 D32 2.77310 0.00000 0.00000 -0.00030 -0.00030 2.77280 D33 1.18200 0.00000 0.00000 0.00005 0.00005 1.18205 D34 -1.70717 0.00000 0.00000 0.00005 0.00005 -1.70712 D35 2.78794 0.00000 0.00000 0.00072 0.00072 2.78866 D36 -1.50342 0.00000 0.00000 0.00073 0.00073 -1.50269 D37 0.58717 0.00000 0.00000 0.00074 0.00074 0.58792 D38 -0.78757 0.00000 0.00000 0.00034 0.00034 -0.78724 D39 1.20426 0.00000 0.00000 0.00034 0.00034 1.20460 D40 -2.98834 0.00000 0.00000 0.00036 0.00036 -2.98798 D41 1.02876 0.00000 0.00000 0.00036 0.00036 1.02912 D42 3.02059 0.00000 0.00000 0.00037 0.00037 3.02095 D43 -1.17201 0.00000 0.00000 0.00038 0.00038 -1.17162 D44 -2.95979 0.00000 0.00000 0.00033 0.00033 -2.95946 D45 -1.01571 0.00000 0.00000 0.00040 0.00040 -1.01530 D46 1.23113 0.00000 0.00000 0.00040 0.00040 1.23153 D47 1.21277 0.00000 0.00000 0.00036 0.00036 1.21313 D48 -3.12634 0.00000 0.00000 0.00043 0.00043 -3.12591 D49 -0.87950 0.00000 0.00000 0.00043 0.00043 -0.87907 D50 -0.85212 0.00000 0.00000 0.00028 0.00028 -0.85184 D51 1.09196 0.00000 0.00000 0.00035 0.00035 1.09232 D52 -2.94438 0.00000 0.00000 0.00035 0.00035 -2.94403 D53 0.00077 0.00000 0.00000 -0.00077 -0.00077 0.00001 D54 2.19335 0.00000 0.00000 -0.00075 -0.00075 2.19260 D55 -2.06168 0.00000 0.00000 -0.00078 -0.00078 -2.06246 D56 -2.19181 0.00000 0.00000 -0.00077 -0.00077 -2.19258 D57 0.00077 0.00000 0.00000 -0.00075 -0.00075 0.00002 D58 2.02892 0.00000 0.00000 -0.00078 -0.00078 2.02814 D59 2.06327 0.00000 0.00000 -0.00080 -0.00080 2.06247 D60 -2.02733 0.00000 0.00000 -0.00079 -0.00079 -2.02812 D61 0.00082 0.00000 0.00000 -0.00082 -0.00082 0.00000 D62 0.12224 0.00000 0.00000 0.00008 0.00008 0.12232 D63 -3.03861 0.00000 0.00000 0.00008 0.00008 -3.03852 D64 1.86500 0.00000 0.00000 0.00022 0.00022 1.86522 D65 -0.07443 0.00000 0.00000 -0.00003 -0.00003 -0.07446 D66 -2.73495 0.00000 0.00000 0.00027 0.00027 -2.73468 D67 -1.25501 0.00000 0.00000 0.00021 0.00021 -1.25480 D68 3.08874 0.00000 0.00000 -0.00004 -0.00004 3.08871 D69 0.42822 0.00000 0.00000 0.00027 0.00027 0.42849 D70 -0.12221 0.00000 0.00000 -0.00010 -0.00010 -0.12231 D71 3.03867 0.00000 0.00000 -0.00015 -0.00015 3.03852 D72 -1.86555 0.00000 0.00000 0.00029 0.00029 -1.86525 D73 0.07434 0.00000 0.00000 0.00009 0.00009 0.07442 D74 2.73442 0.00000 0.00000 0.00024 0.00024 2.73466 D75 1.25444 0.00000 0.00000 0.00035 0.00035 1.25479 D76 -3.08886 0.00000 0.00000 0.00014 0.00014 -3.08872 D77 -0.42878 0.00000 0.00000 0.00029 0.00029 -0.42849 D78 0.00051 -0.00001 0.00000 -0.00047 -0.00047 0.00004 D79 1.84629 0.00000 0.00000 -0.00022 -0.00022 1.84607 D80 -1.82062 0.00000 0.00000 -0.00056 -0.00056 -1.82119 D81 -1.84573 0.00000 0.00000 -0.00028 -0.00028 -1.84601 D82 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D83 2.61633 0.00000 0.00000 -0.00038 -0.00038 2.61595 D84 1.82170 -0.00001 0.00000 -0.00047 -0.00047 1.82123 D85 -2.61570 0.00000 0.00000 -0.00022 -0.00022 -2.61592 D86 0.00057 0.00000 0.00000 -0.00056 -0.00056 0.00001 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001334 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-1.689065D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4035 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,11) 1.5145 -DE/DX = 0.0 ! ! R6 R(2,18) 2.2906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3914 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0875 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5145 -DE/DX = 0.0 ! ! R10 R(3,19) 2.2912 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0877 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0935 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0979 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5584 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0935 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0979 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4001 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4794 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2022 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4002 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4794 -DE/DX = 0.0 ! ! R22 R(17,23) 1.2022 -DE/DX = -0.0001 ! ! R23 R(18,19) 1.3979 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0801 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5757 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1812 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.6449 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.6403 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.3245 -DE/DX = 0.0 ! ! A6 A(1,2,18) 94.7944 -DE/DX = 0.0 ! ! A7 A(7,2,11) 116.1144 -DE/DX = 0.0 ! ! A8 A(7,2,18) 98.3611 -DE/DX = 0.0 ! ! A9 A(11,2,18) 99.1662 -DE/DX = 0.0 ! ! A10 A(4,3,6) 119.6465 -DE/DX = 0.0 ! ! A11 A(4,3,8) 119.337 -DE/DX = 0.0 ! ! A12 A(4,3,19) 94.7753 -DE/DX = 0.0 ! ! A13 A(6,3,8) 116.1082 -DE/DX = 0.0 ! ! A14 A(6,3,19) 98.366 -DE/DX = 0.0 ! ! A15 A(8,3,19) 99.1522 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5785 -DE/DX = 0.0 ! ! A17 A(1,4,14) 119.6457 -DE/DX = 0.0 ! ! A18 A(3,4,14) 120.1769 -DE/DX = 0.0 ! ! A19 A(3,8,9) 110.8135 -DE/DX = 0.0 ! ! A20 A(3,8,10) 106.4432 -DE/DX = 0.0 ! ! A21 A(3,8,11) 112.8481 -DE/DX = 0.0 ! ! A22 A(9,8,10) 105.4162 -DE/DX = 0.0 ! ! A23 A(9,8,11) 111.6846 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.214 -DE/DX = 0.0 ! ! A25 A(2,11,8) 112.8523 -DE/DX = 0.0 ! ! A26 A(2,11,12) 110.813 -DE/DX = 0.0 ! ! A27 A(2,11,13) 106.4386 -DE/DX = 0.0 ! ! A28 A(8,11,12) 111.6808 -DE/DX = 0.0 ! ! A29 A(8,11,13) 109.2148 -DE/DX = 0.0 ! ! A30 A(12,11,13) 105.42 -DE/DX = 0.0 ! ! A31 A(16,15,19) 108.0548 -DE/DX = 0.0 ! ! A32 A(16,15,22) 121.4892 -DE/DX = 0.0 ! ! A33 A(19,15,22) 130.4446 -DE/DX = 0.0 ! ! A34 A(15,16,17) 108.8188 -DE/DX = 0.0 ! ! A35 A(16,17,18) 108.0534 -DE/DX = 0.0 ! ! A36 A(16,17,23) 121.4928 -DE/DX = 0.0 ! ! A37 A(18,17,23) 130.4425 -DE/DX = 0.0 ! ! A38 A(2,18,17) 99.3017 -DE/DX = 0.0 ! ! A39 A(2,18,19) 106.9724 -DE/DX = 0.0 ! ! A40 A(2,18,20) 91.0102 -DE/DX = 0.0 ! ! A41 A(17,18,19) 107.2866 -DE/DX = 0.0 ! ! A42 A(17,18,20) 119.2461 -DE/DX = 0.0 ! ! A43 A(19,18,20) 126.3852 -DE/DX = 0.0 ! ! A44 A(3,19,15) 99.2838 -DE/DX = 0.0 ! ! A45 A(3,19,18) 106.9539 -DE/DX = 0.0 ! ! A46 A(3,19,21) 91.0182 -DE/DX = 0.0 ! ! A47 A(15,19,18) 107.2906 -DE/DX = 0.0 ! ! A48 A(15,19,21) 119.2541 -DE/DX = 0.0 ! ! A49 A(18,19,21) 126.3873 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -170.1863 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) 35.5901 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) -67.7346 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) -4.6459 -DE/DX = 0.0 ! ! D5 D(5,1,2,11) -158.8696 -DE/DX = 0.0 ! ! D6 D(5,1,2,18) 97.8058 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0045 -DE/DX = 0.0 ! ! D8 D(2,1,4,14) 165.6203 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.6152 -DE/DX = 0.0 ! ! D10 D(5,1,4,14) 0.0006 -DE/DX = 0.0 ! ! D11 D(1,2,11,8) -33.7114 -DE/DX = 0.0 ! ! D12 D(1,2,11,12) -159.8038 -DE/DX = 0.0 ! ! D13 D(1,2,11,13) 86.071 -DE/DX = 0.0 ! ! D14 D(7,2,11,8) 171.1816 -DE/DX = 0.0 ! ! D15 D(7,2,11,12) 45.0893 -DE/DX = 0.0 ! ! D16 D(7,2,11,13) -69.0359 -DE/DX = 0.0 ! ! D17 D(18,2,11,8) 67.1098 -DE/DX = 0.0 ! ! D18 D(18,2,11,12) -58.9825 -DE/DX = 0.0 ! ! D19 D(18,2,11,13) -173.1077 -DE/DX = 0.0 ! ! D20 D(1,2,18,17) 169.5431 -DE/DX = 0.0 ! ! D21 D(1,2,18,19) 58.1471 -DE/DX = 0.0 ! ! D22 D(1,2,18,20) -70.5867 -DE/DX = 0.0 ! ! D23 D(7,2,18,17) -69.5297 -DE/DX = 0.0 ! ! D24 D(7,2,18,19) 179.0743 -DE/DX = 0.0 ! ! D25 D(7,2,18,20) 50.3405 -DE/DX = 0.0 ! ! D26 D(11,2,18,17) 48.7882 -DE/DX = 0.0 ! ! D27 D(11,2,18,19) -62.6078 -DE/DX = 0.0 ! ! D28 D(11,2,18,20) 168.6584 -DE/DX = 0.0 ! ! D29 D(6,3,4,1) 170.1708 -DE/DX = 0.0 ! ! D30 D(6,3,4,14) 4.6337 -DE/DX = 0.0 ! ! D31 D(8,3,4,1) -35.5761 -DE/DX = 0.0 ! ! D32 D(8,3,4,14) 158.8868 -DE/DX = 0.0 ! ! D33 D(19,3,4,1) 67.7236 -DE/DX = 0.0 ! ! D34 D(19,3,4,14) -97.8136 -DE/DX = 0.0 ! ! D35 D(4,3,8,9) 159.7371 -DE/DX = 0.0 ! ! D36 D(4,3,8,10) -86.1393 -DE/DX = 0.0 ! ! D37 D(4,3,8,11) 33.6426 -DE/DX = 0.0 ! ! D38 D(6,3,8,9) -45.1246 -DE/DX = 0.0 ! ! D39 D(6,3,8,10) 68.9989 -DE/DX = 0.0 ! ! D40 D(6,3,8,11) -171.2191 -DE/DX = 0.0 ! ! D41 D(19,3,8,9) 58.9434 -DE/DX = 0.0 ! ! D42 D(19,3,8,10) 173.0669 -DE/DX = 0.0 ! ! D43 D(19,3,8,11) -67.1511 -DE/DX = 0.0 ! ! D44 D(4,3,19,15) -169.5834 -DE/DX = 0.0 ! ! D45 D(4,3,19,18) -58.1956 -DE/DX = 0.0 ! ! D46 D(4,3,19,21) 70.5387 -DE/DX = 0.0 ! ! D47 D(6,3,19,15) 69.4863 -DE/DX = 0.0 ! ! D48 D(6,3,19,18) -179.1259 -DE/DX = 0.0 ! ! D49 D(6,3,19,21) -50.3916 -DE/DX = 0.0 ! ! D50 D(8,3,19,15) -48.8229 -DE/DX = 0.0 ! ! D51 D(8,3,19,18) 62.5649 -DE/DX = 0.0 ! ! D52 D(8,3,19,21) -168.7008 -DE/DX = 0.0 ! ! D53 D(3,8,11,2) 0.0443 -DE/DX = 0.0 ! ! D54 D(3,8,11,12) 125.6698 -DE/DX = 0.0 ! ! D55 D(3,8,11,13) -118.1257 -DE/DX = 0.0 ! ! D56 D(9,8,11,2) -125.5815 -DE/DX = 0.0 ! ! D57 D(9,8,11,12) 0.044 -DE/DX = 0.0 ! ! D58 D(9,8,11,13) 116.2484 -DE/DX = 0.0 ! ! D59 D(10,8,11,2) 118.2169 -DE/DX = 0.0 ! ! D60 D(10,8,11,12) -116.1576 -DE/DX = 0.0 ! ! D61 D(10,8,11,13) 0.0469 -DE/DX = 0.0 ! ! D62 D(19,15,16,17) 7.004 -DE/DX = 0.0 ! ! D63 D(22,15,16,17) -174.0994 -DE/DX = 0.0 ! ! D64 D(16,15,19,3) 106.8567 -DE/DX = 0.0 ! ! D65 D(16,15,19,18) -4.2644 -DE/DX = 0.0 ! ! D66 D(16,15,19,21) -156.7012 -DE/DX = 0.0 ! ! D67 D(22,15,19,3) -71.9069 -DE/DX = 0.0 ! ! D68 D(22,15,19,18) 176.972 -DE/DX = 0.0 ! ! D69 D(22,15,19,21) 24.5352 -DE/DX = 0.0 ! ! D70 D(15,16,17,18) -7.0021 -DE/DX = 0.0 ! ! D71 D(15,16,17,23) 174.1029 -DE/DX = 0.0 ! ! D72 D(16,17,18,2) -106.8879 -DE/DX = 0.0 ! ! D73 D(16,17,18,19) 4.2593 -DE/DX = 0.0 ! ! D74 D(16,17,18,20) 156.6708 -DE/DX = 0.0 ! ! D75 D(23,17,18,2) 71.8741 -DE/DX = 0.0 ! ! D76 D(23,17,18,19) -176.9787 -DE/DX = 0.0 ! ! D77 D(23,17,18,20) -24.5673 -DE/DX = 0.0 ! ! D78 D(2,18,19,3) 0.029 -DE/DX = 0.0 ! ! D79 D(2,18,19,15) 105.7845 -DE/DX = 0.0 ! ! D80 D(2,18,19,21) -104.3141 -DE/DX = 0.0 ! ! D81 D(17,18,19,3) -105.7525 -DE/DX = 0.0 ! ! D82 D(17,18,19,15) 0.003 -DE/DX = 0.0 ! ! D83 D(17,18,19,21) 149.9044 -DE/DX = 0.0 ! ! D84 D(20,18,19,3) 104.3758 -DE/DX = 0.0 ! ! D85 D(20,18,19,15) -149.8687 -DE/DX = 0.0 ! ! D86 D(20,18,19,21) 0.0328 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424082 0.315830 2.643681 2 6 0 0.249185 0.818717 2.093670 3 6 0 0.765009 -1.856153 1.854871 4 6 0 1.688809 -1.057037 2.521166 5 1 0 2.220871 0.992704 2.943786 6 1 0 1.021531 -2.883783 1.608410 7 1 0 0.100088 1.894315 2.035153 8 6 0 -0.712496 -1.551867 1.988969 9 1 0 -1.277700 -2.000241 1.167198 10 1 0 -1.055242 -2.068614 2.895031 11 6 0 -1.006406 -0.027575 2.125667 12 1 0 -1.724608 0.314261 1.375245 13 1 0 -1.484683 0.162654 3.095471 14 1 0 2.688543 -1.432686 2.727350 15 6 0 0.020344 -1.515741 -0.948922 16 8 0 -0.934721 -0.516399 -1.171405 17 6 0 -0.410339 0.711437 -0.749646 18 6 0 0.881494 0.451520 -0.077053 19 6 0 1.145803 -0.915655 -0.199367 20 1 0 1.614134 1.242958 -0.017616 21 1 0 2.120735 -1.377654 -0.251570 22 8 0 -0.152377 -2.644349 -1.325227 23 8 0 -1.000696 1.742571 -0.932636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391327 0.000000 3 C 2.402937 2.734598 0.000000 4 C 1.403515 2.402857 1.391380 0.000000 5 H 1.087701 2.154185 3.379534 2.159430 0.000000 6 H 3.386939 3.813201 1.087461 2.148344 4.271861 7 H 2.148228 1.087458 3.813218 3.386845 2.477143 8 C 2.912372 2.560364 1.514462 2.508856 3.998895 9 H 3.852767 3.337103 2.160166 3.394560 4.934975 10 H 3.449029 3.268086 2.107223 2.948369 4.484078 11 C 2.508693 1.514511 2.560261 2.912112 3.482184 12 H 3.394581 2.160201 3.337504 3.852922 4.299698 13 H 2.947625 2.107207 3.267382 3.447974 3.800411 14 H 2.159437 3.379472 2.154188 1.087701 2.479532 15 C 4.269887 3.841801 2.920901 3.877589 5.127162 16 O 4.561956 3.720871 3.720534 4.561828 5.400921 17 C 3.877664 2.920776 3.841545 4.269910 4.543547 18 C 2.777626 2.290565 3.011852 3.110987 3.348473 19 C 3.110775 3.011643 2.291165 2.777795 3.831059 20 H 2.824569 2.549627 3.719100 3.426510 3.033258 21 H 3.425740 3.718453 2.550303 2.824432 3.979814 22 O 5.196164 4.882923 3.402334 4.550194 6.089740 23 O 4.550295 3.402093 4.882491 5.196151 5.095826 6 7 8 9 10 6 H 0.000000 7 H 4.884812 0.000000 8 C 2.219387 3.540988 0.000000 9 H 2.502354 4.221281 1.093527 0.000000 10 H 2.575439 4.216513 1.097930 1.743436 0.000000 11 C 3.540905 2.219501 1.558376 2.209904 2.181776 12 H 4.221745 2.502312 2.209855 2.366417 2.904461 13 H 4.215833 2.575737 2.181789 2.905030 2.281042 14 H 2.477224 4.271788 3.482310 4.299683 3.801112 15 C 3.068201 4.532057 3.028129 2.529352 4.029706 16 O 4.142318 4.142992 3.333098 2.790786 4.354285 17 C 4.531698 3.068361 3.565650 3.432172 4.629066 18 C 3.739604 2.674633 3.289804 3.495914 4.351472 19 C 2.675263 3.739322 2.940554 2.986167 3.968528 20 H 4.474945 2.632577 4.153389 4.503868 5.155152 21 H 2.633666 4.474136 3.616292 3.734953 4.523865 22 O 3.168850 5.652907 3.534281 2.809521 4.353988 23 O 5.652386 3.168994 4.412727 4.300544 5.401772 11 12 13 14 15 11 C 0.000000 12 H 1.093526 0.000000 13 H 1.097933 1.743481 0.000000 14 H 3.998626 4.935171 4.482906 0.000000 15 C 3.566784 3.434460 4.630252 4.543254 0.000000 16 O 3.333881 2.792730 4.355433 5.400732 1.400119 17 C 3.028012 2.529864 4.029926 5.127361 2.277174 18 C 2.940352 2.986600 3.968267 3.831492 2.317726 19 C 3.290360 3.497335 4.351801 3.348588 1.479389 20 H 3.615957 3.734935 4.523388 3.980988 3.319325 21 H 4.153670 4.505082 5.155024 3.033051 2.217433 22 O 4.414242 4.303235 5.403414 5.095324 1.202162 23 O 3.533647 2.808991 4.353852 6.090011 3.414584 16 17 18 19 20 16 O 0.000000 17 C 1.400156 0.000000 18 C 2.330904 1.479450 0.000000 19 C 2.330846 2.317717 1.397851 0.000000 20 H 3.305031 2.217403 1.080124 2.216298 0.000000 21 H 3.305097 3.319445 2.216315 1.080121 2.679363 22 O 2.272421 3.414548 3.494458 2.437461 4.465598 23 O 2.272511 1.202183 2.437514 3.494467 2.814997 21 22 23 21 H 0.000000 22 O 2.815012 0.000000 23 O 4.465757 4.485403 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 2.333130 0.700869 -0.701765 2 6 0 1.410954 1.367032 0.099241 3 6 0 1.410263 -1.367566 0.100730 4 6 0 2.332813 -0.702645 -0.700969 5 1 0 2.870500 1.238309 -1.479894 6 1 0 1.283898 -2.442685 -0.002814 7 1 0 1.285291 2.442125 -0.005386 8 6 0 1.034448 -0.778690 1.444450 9 1 0 0.079263 -1.181988 1.791977 10 1 0 1.782395 -1.140174 2.162331 11 6 0 1.035434 0.779685 1.443768 12 1 0 0.081004 1.184429 1.791683 13 1 0 1.784424 1.140866 2.160720 14 1 0 2.869945 -1.241222 -1.478476 15 6 0 -1.486695 -1.138394 -0.193847 16 8 0 -2.036044 0.000312 0.407733 17 6 0 -1.486102 1.138780 -0.193842 18 6 0 -0.413836 0.698826 -1.113330 19 6 0 -0.414212 -0.699025 -1.113264 20 1 0 -0.126831 1.339452 -1.934241 21 1 0 -0.127091 -1.339912 -1.933926 22 8 0 -1.877597 -2.242385 0.077432 23 8 0 -1.876357 2.243017 0.077460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958596 0.8576094 0.6605933 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20308 -19.15156 -19.15154 -10.32739 -10.32736 Alpha occ. eigenvalues -- -10.23044 -10.23041 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20925 -10.20908 -1.12482 -1.06176 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81606 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68536 -0.63851 -0.62133 -0.61583 -0.57097 Alpha occ. eigenvalues -- -0.53391 -0.50647 -0.50298 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45480 -0.44232 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41805 -0.40828 -0.39232 -0.37152 -0.36850 Alpha occ. eigenvalues -- -0.35457 -0.34490 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26313 -0.24215 Alpha virt. eigenvalues -- -0.07842 -0.05188 0.03439 0.04516 0.07074 Alpha virt. eigenvalues -- 0.09410 0.09947 0.11365 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15048 0.17167 0.17419 0.18642 Alpha virt. eigenvalues -- 0.19721 0.21330 0.21438 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27935 0.32356 0.32747 0.39012 Alpha virt. eigenvalues -- 0.40199 0.42383 0.44888 0.45760 0.46691 Alpha virt. eigenvalues -- 0.49411 0.51154 0.52322 0.53599 0.54192 Alpha virt. eigenvalues -- 0.56006 0.57678 0.58961 0.60038 0.60798 Alpha virt. eigenvalues -- 0.61604 0.63702 0.64178 0.64838 0.67735 Alpha virt. eigenvalues -- 0.69910 0.69964 0.73251 0.76276 0.76493 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80061 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82585 0.83833 0.84026 0.85386 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89331 0.91081 0.93356 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98515 0.99968 1.00646 Alpha virt. eigenvalues -- 1.03239 1.07038 1.07686 1.10062 1.10348 Alpha virt. eigenvalues -- 1.13317 1.16469 1.17524 1.21526 1.22875 Alpha virt. eigenvalues -- 1.24034 1.27612 1.33208 1.35504 1.38806 Alpha virt. eigenvalues -- 1.38847 1.39702 1.43767 1.47162 1.47349 Alpha virt. eigenvalues -- 1.48136 1.50624 1.51619 1.60111 1.62361 Alpha virt. eigenvalues -- 1.68559 1.70754 1.71614 1.73485 1.76212 Alpha virt. eigenvalues -- 1.77183 1.78510 1.80425 1.80955 1.83290 Alpha virt. eigenvalues -- 1.84634 1.85159 1.85174 1.87082 1.89813 Alpha virt. eigenvalues -- 1.94855 1.95140 1.95989 1.98226 1.98760 Alpha virt. eigenvalues -- 2.04132 2.04619 2.06697 2.09127 2.09843 Alpha virt. eigenvalues -- 2.14603 2.15957 2.22485 2.22933 2.25727 Alpha virt. eigenvalues -- 2.25854 2.28494 2.29264 2.30828 2.36279 Alpha virt. eigenvalues -- 2.36520 2.40349 2.42323 2.44866 2.50042 Alpha virt. eigenvalues -- 2.52770 2.55805 2.58309 2.62664 2.64357 Alpha virt. eigenvalues -- 2.65715 2.65996 2.67469 2.69512 2.70048 Alpha virt. eigenvalues -- 2.72312 2.81562 2.82335 2.90363 2.91252 Alpha virt. eigenvalues -- 2.99700 3.02485 3.09376 3.14510 3.23546 Alpha virt. eigenvalues -- 4.04690 4.11118 4.12088 4.20148 4.28983 Alpha virt. eigenvalues -- 4.29798 4.37613 4.39940 4.48847 4.55240 Alpha virt. eigenvalues -- 4.58698 4.73806 4.97424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899107 0.538901 -0.039091 0.514729 0.370491 0.006558 2 C 0.538901 4.979793 -0.022520 -0.039100 -0.048891 0.000205 3 C -0.039091 -0.022520 4.979680 0.538962 0.005576 0.364985 4 C 0.514729 -0.039100 0.538962 4.899020 -0.047982 -0.039217 5 H 0.370491 -0.048891 0.005576 -0.047982 0.585950 -0.000125 6 H 0.006558 0.000205 0.364985 -0.039217 -0.000125 0.562637 7 H -0.039229 0.364991 0.000205 0.006561 -0.006822 -0.000003 8 C -0.029379 -0.033521 0.381300 -0.031821 -0.000144 -0.045526 9 H 0.000810 0.001455 -0.031118 0.003524 0.000014 -0.000896 10 H 0.001707 0.001989 -0.038399 -0.006100 -0.000004 -0.000812 11 C -0.031821 0.381316 -0.033541 -0.029367 0.005152 0.004807 12 H 0.003528 -0.031111 0.001461 0.000809 -0.000168 -0.000129 13 H -0.006113 -0.038416 0.001983 0.001712 -0.000045 -0.000103 14 H -0.047986 0.005578 -0.048884 0.370486 -0.006811 -0.006820 15 C 0.000411 -0.000145 -0.001976 0.000625 0.000006 -0.000328 16 O -0.000002 -0.001343 -0.001347 -0.000002 0.000000 0.000042 17 C 0.000630 -0.001993 -0.000146 0.000411 -0.000021 -0.000007 18 C -0.010269 0.098972 -0.016535 -0.028547 0.000790 0.001320 19 C -0.028560 -0.016545 0.098931 -0.010237 -0.000162 -0.011784 20 H -0.004742 -0.010207 0.000914 -0.000017 0.000776 -0.000033 21 H -0.000018 0.000914 -0.010185 -0.004728 -0.000003 -0.000681 22 O 0.000003 0.000013 -0.000624 0.000156 0.000000 0.002159 23 O 0.000156 -0.000619 0.000014 0.000003 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.039229 -0.029379 0.000810 0.001707 -0.031821 0.003528 2 C 0.364991 -0.033521 0.001455 0.001989 0.381316 -0.031111 3 C 0.000205 0.381300 -0.031118 -0.038399 -0.033541 0.001461 4 C 0.006561 -0.031821 0.003524 -0.006100 -0.029367 0.000809 5 H -0.006822 -0.000144 0.000014 -0.000004 0.005152 -0.000168 6 H -0.000003 -0.045526 -0.000896 -0.000812 0.004807 -0.000129 7 H 0.562665 0.004805 -0.000129 -0.000103 -0.045513 -0.000901 8 C 0.004805 5.081334 0.360072 0.376814 0.321502 -0.026275 9 H -0.000129 0.360072 0.544462 -0.035937 -0.026267 -0.008528 10 H -0.000103 0.376814 -0.035937 0.572279 -0.032830 0.003825 11 C -0.045513 0.321502 -0.026267 -0.032830 5.081255 0.360084 12 H -0.000901 -0.026275 -0.008528 0.003825 0.360084 0.544462 13 H -0.000807 -0.032831 0.003830 -0.012214 0.376826 -0.035932 14 H -0.000125 0.005152 -0.000168 -0.000046 -0.000144 0.000013 15 C -0.000007 -0.004079 0.007963 0.000185 0.000602 -0.000192 16 O 0.000042 0.001219 0.000004 0.000040 0.001219 -0.000012 17 C -0.000330 0.000599 -0.000193 -0.000058 -0.004079 0.007963 18 C -0.011796 -0.009473 0.000914 0.000118 -0.004645 -0.008211 19 C 0.001323 -0.004631 -0.008227 0.001863 -0.009483 0.000911 20 H -0.000685 0.000096 -0.000021 0.000005 0.000907 0.000148 21 H -0.000033 0.000907 0.000148 -0.000035 0.000096 -0.000021 22 O 0.000000 -0.003707 0.004245 -0.000022 0.000025 -0.000013 23 O 0.002157 0.000024 -0.000014 -0.000001 -0.003714 0.004258 13 14 15 16 17 18 1 C -0.006113 -0.047986 0.000411 -0.000002 0.000630 -0.010269 2 C -0.038416 0.005578 -0.000145 -0.001343 -0.001993 0.098972 3 C 0.001983 -0.048884 -0.001976 -0.001347 -0.000146 -0.016535 4 C 0.001712 0.370486 0.000625 -0.000002 0.000411 -0.028547 5 H -0.000045 -0.006811 0.000006 0.000000 -0.000021 0.000790 6 H -0.000103 -0.006820 -0.000328 0.000042 -0.000007 0.001320 7 H -0.000807 -0.000125 -0.000007 0.000042 -0.000330 -0.011796 8 C -0.032831 0.005152 -0.004079 0.001219 0.000599 -0.009473 9 H 0.003830 -0.000168 0.007963 0.000004 -0.000193 0.000914 10 H -0.012214 -0.000046 0.000185 0.000040 -0.000058 0.000118 11 C 0.376826 -0.000144 0.000602 0.001219 -0.004079 -0.004645 12 H -0.035932 0.000013 -0.000192 -0.000012 0.007963 -0.008211 13 H 0.572295 -0.000004 -0.000058 0.000040 0.000185 0.001864 14 H -0.000004 0.585948 -0.000021 0.000000 0.000006 -0.000162 15 C -0.000058 -0.000021 4.324111 0.209085 -0.024550 -0.029113 16 O 0.000040 0.000000 0.209085 8.376105 0.209161 -0.098242 17 C 0.000185 0.000006 -0.024550 0.209161 4.324143 0.327325 18 C 0.001864 -0.000162 -0.029113 -0.098242 0.327325 5.385417 19 C 0.000118 0.000788 0.327372 -0.098230 -0.029128 0.356950 20 H -0.000035 -0.000002 0.004090 0.002656 -0.029703 0.365871 21 H 0.000005 0.000776 -0.029702 0.002657 0.004092 -0.031306 22 O -0.000001 -0.000001 0.590943 -0.063858 -0.000008 0.003832 23 O -0.000021 0.000000 -0.000006 -0.063843 0.590857 -0.074047 19 20 21 22 23 1 C -0.028560 -0.004742 -0.000018 0.000003 0.000156 2 C -0.016545 -0.010207 0.000914 0.000013 -0.000619 3 C 0.098931 0.000914 -0.010185 -0.000624 0.000014 4 C -0.010237 -0.000017 -0.004728 0.000156 0.000003 5 H -0.000162 0.000776 -0.000003 0.000000 -0.000001 6 H -0.011784 -0.000033 -0.000681 0.002159 0.000000 7 H 0.001323 -0.000685 -0.000033 0.000000 0.002157 8 C -0.004631 0.000096 0.000907 -0.003707 0.000024 9 H -0.008227 -0.000021 0.000148 0.004245 -0.000014 10 H 0.001863 0.000005 -0.000035 -0.000022 -0.000001 11 C -0.009483 0.000907 0.000096 0.000025 -0.003714 12 H 0.000911 0.000148 -0.000021 -0.000013 0.004258 13 H 0.000118 -0.000035 0.000005 -0.000001 -0.000021 14 H 0.000788 -0.000002 0.000776 -0.000001 0.000000 15 C 0.327372 0.004090 -0.029702 0.590943 -0.000006 16 O -0.098230 0.002656 0.002657 -0.063858 -0.063843 17 C -0.029128 -0.029703 0.004092 -0.000008 0.590857 18 C 0.356950 0.365871 -0.031306 0.003832 -0.074047 19 C 5.385338 -0.031299 0.365868 -0.074052 0.003831 20 H -0.031299 0.528271 -0.002775 -0.000034 0.000191 21 H 0.365868 -0.002775 0.528279 0.000190 -0.000034 22 O -0.074052 -0.000034 0.000190 7.998527 -0.000030 23 O 0.003831 0.000191 -0.000034 -0.000030 7.998582 Mulliken charges: 1 1 C -0.099820 2 C -0.129715 3 C -0.129646 4 C -0.099878 5 H 0.142425 6 H 0.163752 7 H 0.163734 8 C -0.312437 9 H 0.184059 10 H 0.167737 11 C -0.312386 12 H 0.184030 13 H 0.167725 14 H 0.142426 15 C 0.624785 16 O -0.475391 17 C 0.624846 18 C -0.221029 19 C -0.220952 20 H 0.175627 21 H 0.175591 22 O -0.457742 23 O -0.457742 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042605 2 C 0.034019 3 C 0.034106 4 C 0.042547 8 C 0.039360 11 C 0.039369 15 C 0.624785 16 O -0.475391 17 C 0.624846 18 C -0.045401 19 C -0.045361 22 O -0.457742 23 O -0.457742 Electronic spatial extent (au): = 1898.0056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3047 Y= -0.0008 Z= -1.6319 Tot= 5.5500 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4251 YY= -81.7955 ZZ= -68.4204 XY= -0.0027 XZ= 1.8004 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2114 YY= -4.5818 ZZ= 8.7933 XY= -0.0027 XZ= 1.8004 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6044 YYY= -0.0161 ZZZ= 0.8648 XYY= 26.9246 XXY= 0.0148 XXZ= -10.7849 XZZ= -0.2107 YZZ= 0.0010 YYZ= -4.0889 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.9562 YYYY= -844.9536 ZZZZ= -410.8851 XXXY= -0.0344 XXXZ= -8.2122 YYYX= -0.0041 YYYZ= -0.0076 ZZZX= -4.2205 ZZZY= -0.0075 XXYY= -374.7311 XXZZ= -253.6134 YYZZ= -189.1930 XXYZ= 0.0073 YYXZ= -0.9281 ZZXY= 0.0010 N-N= 8.141585575130D+02 E-N=-3.055670266821D+03 KE= 6.071047696689D+02 1\1\GINC-CX1-29-9-3\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\29-Oct-20 13\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity\ \endo_diels)alder\\0,1\C,1.4240824023,0.3158300263,2.643681401\C,0.249 1851714,0.8187171288,2.0936704214\C,0.7650094629,-1.856152538,1.854871 226\C,1.6888090032,-1.0570370741,2.5211658423\H,2.2208708483,0.9927040 354,2.9437856349\H,1.0215314041,-2.8837829436,1.6084096572\H,0.1000879 973,1.8943149077,2.0351527831\C,-0.7124964886,-1.5518670339,1.98896932 84\H,-1.2776996231,-2.0002413344,1.1671980025\H,-1.0552421369,-2.06861 35447,2.8950312161\C,-1.0064060277,-0.0275751474,2.1256666141\H,-1.724 6078506,0.3142609004,1.3752451262\H,-1.4846832486,0.1626544648,3.09547 12326\H,2.6885433019,-1.4326859774,2.7273495091\C,0.0203443104,-1.5157 40935,-0.9489220262\O,-0.9347212256,-0.5163986237,-1.171404533\C,-0.41 03391345,0.711437007,-0.7496460664\C,0.8814942026,0.451520321,-0.07705 25458\C,1.1458028885,-0.9156545366,-0.1993674335\H,1.6141339021,1.2429 583502,-0.017615867\H,2.1207347132,-1.3776539071,-0.2515699175\O,-0.15 23772799,-2.6443490397,-1.3252266363\O,-1.0006962928,1.7425707539,-0.9 326357592\\Version=ES64L-G09RevD.01\State=1-A\HF=-612.679311\RMSD=4.44 5e-09\RMSF=1.864e-05\Dipole=1.2934968,0.0931791,1.7567233\Quadrupole=4 .2606135,-2.9670028,-1.2936108,1.8329222,-3.9107271,-0.9475003\PG=C01 [X(C10H10O3)]\\@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 2 hours 40 minutes 47.2 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 14:55:18 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ---------------- endo_diels)alder ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4240824023,0.3158300263,2.643681401 C,0,0.2491851714,0.8187171288,2.0936704214 C,0,0.7650094629,-1.856152538,1.854871226 C,0,1.6888090032,-1.0570370741,2.5211658423 H,0,2.2208708483,0.9927040354,2.9437856349 H,0,1.0215314041,-2.8837829436,1.6084096572 H,0,0.1000879973,1.8943149077,2.0351527831 C,0,-0.7124964886,-1.5518670339,1.9889693284 H,0,-1.2776996231,-2.0002413344,1.1671980025 H,0,-1.0552421369,-2.0686135447,2.8950312161 C,0,-1.0064060277,-0.0275751474,2.1256666141 H,0,-1.7246078506,0.3142609004,1.3752451262 H,0,-1.4846832486,0.1626544648,3.0954712326 H,0,2.6885433019,-1.4326859774,2.7273495091 C,0,0.0203443104,-1.515740935,-0.9489220262 O,0,-0.9347212256,-0.5163986237,-1.171404533 C,0,-0.4103391345,0.711437007,-0.7496460664 C,0,0.8814942026,0.451520321,-0.0770525458 C,0,1.1458028885,-0.9156545366,-0.1993674335 H,0,1.6141339021,1.2429583502,-0.017615867 H,0,2.1207347132,-1.3776539071,-0.2515699175 O,0,-0.1523772799,-2.6443490397,-1.3252266363 O,0,-1.0006962928,1.7425707539,-0.9326357592 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4035 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0875 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.5145 calculate D2E/DX2 analytically ! ! R6 R(2,18) 2.2906 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3914 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0875 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.5145 calculate D2E/DX2 analytically ! ! R10 R(3,19) 2.2912 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0935 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0979 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5584 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0935 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0979 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4001 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4794 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.2022 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4002 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4794 calculate D2E/DX2 analytically ! ! R22 R(17,23) 1.2022 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.3979 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0801 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5757 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1812 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.6449 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.6403 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 119.3245 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 94.7944 calculate D2E/DX2 analytically ! ! A7 A(7,2,11) 116.1144 calculate D2E/DX2 analytically ! ! A8 A(7,2,18) 98.3611 calculate D2E/DX2 analytically ! ! A9 A(11,2,18) 99.1662 calculate D2E/DX2 analytically ! ! A10 A(4,3,6) 119.6465 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 119.337 calculate D2E/DX2 analytically ! ! A12 A(4,3,19) 94.7753 calculate D2E/DX2 analytically ! ! A13 A(6,3,8) 116.1082 calculate D2E/DX2 analytically ! ! A14 A(6,3,19) 98.366 calculate D2E/DX2 analytically ! ! A15 A(8,3,19) 99.1522 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5785 calculate D2E/DX2 analytically ! ! A17 A(1,4,14) 119.6457 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 120.1769 calculate D2E/DX2 analytically ! ! A19 A(3,8,9) 110.8135 calculate D2E/DX2 analytically ! ! A20 A(3,8,10) 106.4432 calculate D2E/DX2 analytically ! ! A21 A(3,8,11) 112.8481 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 105.4162 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 111.6846 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 109.214 calculate D2E/DX2 analytically ! ! A25 A(2,11,8) 112.8523 calculate D2E/DX2 analytically ! ! A26 A(2,11,12) 110.813 calculate D2E/DX2 analytically ! ! A27 A(2,11,13) 106.4386 calculate D2E/DX2 analytically ! ! A28 A(8,11,12) 111.6808 calculate D2E/DX2 analytically ! ! A29 A(8,11,13) 109.2148 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 105.42 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 108.0548 calculate D2E/DX2 analytically ! ! A32 A(16,15,22) 121.4892 calculate D2E/DX2 analytically ! ! A33 A(19,15,22) 130.4446 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 108.8188 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 108.0534 calculate D2E/DX2 analytically ! ! A36 A(16,17,23) 121.4928 calculate D2E/DX2 analytically ! ! A37 A(18,17,23) 130.4425 calculate D2E/DX2 analytically ! ! A38 A(2,18,17) 99.3017 calculate D2E/DX2 analytically ! ! A39 A(2,18,19) 106.9724 calculate D2E/DX2 analytically ! ! A40 A(2,18,20) 91.0102 calculate D2E/DX2 analytically ! ! A41 A(17,18,19) 107.2866 calculate D2E/DX2 analytically ! ! A42 A(17,18,20) 119.2461 calculate D2E/DX2 analytically ! ! A43 A(19,18,20) 126.3852 calculate D2E/DX2 analytically ! ! A44 A(3,19,15) 99.2838 calculate D2E/DX2 analytically ! ! A45 A(3,19,18) 106.9539 calculate D2E/DX2 analytically ! ! A46 A(3,19,21) 91.0182 calculate D2E/DX2 analytically ! ! A47 A(15,19,18) 107.2906 calculate D2E/DX2 analytically ! ! A48 A(15,19,21) 119.2541 calculate D2E/DX2 analytically ! ! A49 A(18,19,21) 126.3873 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -170.1863 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) 35.5901 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,18) -67.7346 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) -4.6459 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,11) -158.8696 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,18) 97.8058 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0045 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,14) 165.6203 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.6152 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,14) 0.0006 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,8) -33.7114 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,12) -159.8038 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,13) 86.071 calculate D2E/DX2 analytically ! ! D14 D(7,2,11,8) 171.1816 calculate D2E/DX2 analytically ! ! D15 D(7,2,11,12) 45.0893 calculate D2E/DX2 analytically ! ! D16 D(7,2,11,13) -69.0359 calculate D2E/DX2 analytically ! ! D17 D(18,2,11,8) 67.1098 calculate D2E/DX2 analytically ! ! D18 D(18,2,11,12) -58.9825 calculate D2E/DX2 analytically ! ! D19 D(18,2,11,13) -173.1077 calculate D2E/DX2 analytically ! ! D20 D(1,2,18,17) 169.5431 calculate D2E/DX2 analytically ! ! D21 D(1,2,18,19) 58.1471 calculate D2E/DX2 analytically ! ! D22 D(1,2,18,20) -70.5867 calculate D2E/DX2 analytically ! ! D23 D(7,2,18,17) -69.5297 calculate D2E/DX2 analytically ! ! D24 D(7,2,18,19) 179.0743 calculate D2E/DX2 analytically ! ! D25 D(7,2,18,20) 50.3405 calculate D2E/DX2 analytically ! ! D26 D(11,2,18,17) 48.7882 calculate D2E/DX2 analytically ! ! D27 D(11,2,18,19) -62.6078 calculate D2E/DX2 analytically ! ! D28 D(11,2,18,20) 168.6584 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,1) 170.1708 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,14) 4.6337 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,1) -35.5761 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,14) 158.8868 calculate D2E/DX2 analytically ! ! D33 D(19,3,4,1) 67.7236 calculate D2E/DX2 analytically ! ! D34 D(19,3,4,14) -97.8136 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,9) 159.7371 calculate D2E/DX2 analytically ! ! D36 D(4,3,8,10) -86.1393 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,11) 33.6426 calculate D2E/DX2 analytically ! ! D38 D(6,3,8,9) -45.1246 calculate D2E/DX2 analytically ! ! D39 D(6,3,8,10) 68.9989 calculate D2E/DX2 analytically ! ! D40 D(6,3,8,11) -171.2191 calculate D2E/DX2 analytically ! ! D41 D(19,3,8,9) 58.9434 calculate D2E/DX2 analytically ! ! D42 D(19,3,8,10) 173.0669 calculate D2E/DX2 analytically ! ! D43 D(19,3,8,11) -67.1511 calculate D2E/DX2 analytically ! ! D44 D(4,3,19,15) -169.5834 calculate D2E/DX2 analytically ! ! D45 D(4,3,19,18) -58.1956 calculate D2E/DX2 analytically ! ! D46 D(4,3,19,21) 70.5387 calculate D2E/DX2 analytically ! ! D47 D(6,3,19,15) 69.4863 calculate D2E/DX2 analytically ! ! D48 D(6,3,19,18) -179.1259 calculate D2E/DX2 analytically ! ! D49 D(6,3,19,21) -50.3916 calculate D2E/DX2 analytically ! ! D50 D(8,3,19,15) -48.8229 calculate D2E/DX2 analytically ! ! D51 D(8,3,19,18) 62.5649 calculate D2E/DX2 analytically ! ! D52 D(8,3,19,21) -168.7008 calculate D2E/DX2 analytically ! ! D53 D(3,8,11,2) 0.0443 calculate D2E/DX2 analytically ! ! D54 D(3,8,11,12) 125.6698 calculate D2E/DX2 analytically ! ! D55 D(3,8,11,13) -118.1257 calculate D2E/DX2 analytically ! ! D56 D(9,8,11,2) -125.5815 calculate D2E/DX2 analytically ! ! D57 D(9,8,11,12) 0.044 calculate D2E/DX2 analytically ! ! D58 D(9,8,11,13) 116.2484 calculate D2E/DX2 analytically ! ! D59 D(10,8,11,2) 118.2169 calculate D2E/DX2 analytically ! ! D60 D(10,8,11,12) -116.1576 calculate D2E/DX2 analytically ! ! D61 D(10,8,11,13) 0.0469 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,17) 7.004 calculate D2E/DX2 analytically ! ! D63 D(22,15,16,17) -174.0994 calculate D2E/DX2 analytically ! ! D64 D(16,15,19,3) 106.8567 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,18) -4.2644 calculate D2E/DX2 analytically ! ! D66 D(16,15,19,21) -156.7012 calculate D2E/DX2 analytically ! ! D67 D(22,15,19,3) -71.9069 calculate D2E/DX2 analytically ! ! D68 D(22,15,19,18) 176.972 calculate D2E/DX2 analytically ! ! D69 D(22,15,19,21) 24.5352 calculate D2E/DX2 analytically ! ! D70 D(15,16,17,18) -7.0021 calculate D2E/DX2 analytically ! ! D71 D(15,16,17,23) 174.1029 calculate D2E/DX2 analytically ! ! D72 D(16,17,18,2) -106.8879 calculate D2E/DX2 analytically ! ! D73 D(16,17,18,19) 4.2593 calculate D2E/DX2 analytically ! ! D74 D(16,17,18,20) 156.6708 calculate D2E/DX2 analytically ! ! D75 D(23,17,18,2) 71.8741 calculate D2E/DX2 analytically ! ! D76 D(23,17,18,19) -176.9787 calculate D2E/DX2 analytically ! ! D77 D(23,17,18,20) -24.5673 calculate D2E/DX2 analytically ! ! D78 D(2,18,19,3) 0.029 calculate D2E/DX2 analytically ! ! D79 D(2,18,19,15) 105.7845 calculate D2E/DX2 analytically ! ! D80 D(2,18,19,21) -104.3141 calculate D2E/DX2 analytically ! ! D81 D(17,18,19,3) -105.7525 calculate D2E/DX2 analytically ! ! D82 D(17,18,19,15) 0.003 calculate D2E/DX2 analytically ! ! D83 D(17,18,19,21) 149.9044 calculate D2E/DX2 analytically ! ! D84 D(20,18,19,3) 104.3758 calculate D2E/DX2 analytically ! ! D85 D(20,18,19,15) -149.8687 calculate D2E/DX2 analytically ! ! D86 D(20,18,19,21) 0.0328 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424082 0.315830 2.643681 2 6 0 0.249185 0.818717 2.093670 3 6 0 0.765009 -1.856153 1.854871 4 6 0 1.688809 -1.057037 2.521166 5 1 0 2.220871 0.992704 2.943786 6 1 0 1.021531 -2.883783 1.608410 7 1 0 0.100088 1.894315 2.035153 8 6 0 -0.712496 -1.551867 1.988969 9 1 0 -1.277700 -2.000241 1.167198 10 1 0 -1.055242 -2.068614 2.895031 11 6 0 -1.006406 -0.027575 2.125667 12 1 0 -1.724608 0.314261 1.375245 13 1 0 -1.484683 0.162654 3.095471 14 1 0 2.688543 -1.432686 2.727350 15 6 0 0.020344 -1.515741 -0.948922 16 8 0 -0.934721 -0.516399 -1.171405 17 6 0 -0.410339 0.711437 -0.749646 18 6 0 0.881494 0.451520 -0.077053 19 6 0 1.145803 -0.915655 -0.199367 20 1 0 1.614134 1.242958 -0.017616 21 1 0 2.120735 -1.377654 -0.251570 22 8 0 -0.152377 -2.644349 -1.325227 23 8 0 -1.000696 1.742571 -0.932636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391327 0.000000 3 C 2.402937 2.734598 0.000000 4 C 1.403515 2.402857 1.391380 0.000000 5 H 1.087701 2.154185 3.379534 2.159430 0.000000 6 H 3.386939 3.813201 1.087461 2.148344 4.271861 7 H 2.148228 1.087458 3.813218 3.386845 2.477143 8 C 2.912372 2.560364 1.514462 2.508856 3.998895 9 H 3.852767 3.337103 2.160166 3.394560 4.934975 10 H 3.449029 3.268086 2.107223 2.948369 4.484078 11 C 2.508693 1.514511 2.560261 2.912112 3.482184 12 H 3.394581 2.160201 3.337504 3.852922 4.299698 13 H 2.947625 2.107207 3.267382 3.447974 3.800411 14 H 2.159437 3.379472 2.154188 1.087701 2.479532 15 C 4.269887 3.841801 2.920901 3.877589 5.127162 16 O 4.561956 3.720871 3.720534 4.561828 5.400921 17 C 3.877664 2.920776 3.841545 4.269910 4.543547 18 C 2.777626 2.290565 3.011852 3.110987 3.348473 19 C 3.110775 3.011643 2.291165 2.777795 3.831059 20 H 2.824569 2.549627 3.719100 3.426510 3.033258 21 H 3.425740 3.718453 2.550303 2.824432 3.979814 22 O 5.196164 4.882923 3.402334 4.550194 6.089740 23 O 4.550295 3.402093 4.882491 5.196151 5.095826 6 7 8 9 10 6 H 0.000000 7 H 4.884812 0.000000 8 C 2.219387 3.540988 0.000000 9 H 2.502354 4.221281 1.093527 0.000000 10 H 2.575439 4.216513 1.097930 1.743436 0.000000 11 C 3.540905 2.219501 1.558376 2.209904 2.181776 12 H 4.221745 2.502312 2.209855 2.366417 2.904461 13 H 4.215833 2.575737 2.181789 2.905030 2.281042 14 H 2.477224 4.271788 3.482310 4.299683 3.801112 15 C 3.068201 4.532057 3.028129 2.529352 4.029706 16 O 4.142318 4.142992 3.333098 2.790786 4.354285 17 C 4.531698 3.068361 3.565650 3.432172 4.629066 18 C 3.739604 2.674633 3.289804 3.495914 4.351472 19 C 2.675263 3.739322 2.940554 2.986167 3.968528 20 H 4.474945 2.632577 4.153389 4.503868 5.155152 21 H 2.633666 4.474136 3.616292 3.734953 4.523865 22 O 3.168850 5.652907 3.534281 2.809521 4.353988 23 O 5.652386 3.168994 4.412727 4.300544 5.401772 11 12 13 14 15 11 C 0.000000 12 H 1.093526 0.000000 13 H 1.097933 1.743481 0.000000 14 H 3.998626 4.935171 4.482906 0.000000 15 C 3.566784 3.434460 4.630252 4.543254 0.000000 16 O 3.333881 2.792730 4.355433 5.400732 1.400119 17 C 3.028012 2.529864 4.029926 5.127361 2.277174 18 C 2.940352 2.986600 3.968267 3.831492 2.317726 19 C 3.290360 3.497335 4.351801 3.348588 1.479389 20 H 3.615957 3.734935 4.523388 3.980988 3.319325 21 H 4.153670 4.505082 5.155024 3.033051 2.217433 22 O 4.414242 4.303235 5.403414 5.095324 1.202162 23 O 3.533647 2.808991 4.353852 6.090011 3.414584 16 17 18 19 20 16 O 0.000000 17 C 1.400156 0.000000 18 C 2.330904 1.479450 0.000000 19 C 2.330846 2.317717 1.397851 0.000000 20 H 3.305031 2.217403 1.080124 2.216298 0.000000 21 H 3.305097 3.319445 2.216315 1.080121 2.679363 22 O 2.272421 3.414548 3.494458 2.437461 4.465598 23 O 2.272511 1.202183 2.437514 3.494467 2.814997 21 22 23 21 H 0.000000 22 O 2.815012 0.000000 23 O 4.465757 4.485403 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 2.333130 0.700869 -0.701765 2 6 0 1.410954 1.367032 0.099241 3 6 0 1.410263 -1.367566 0.100730 4 6 0 2.332813 -0.702645 -0.700969 5 1 0 2.870500 1.238309 -1.479894 6 1 0 1.283898 -2.442685 -0.002814 7 1 0 1.285291 2.442125 -0.005386 8 6 0 1.034448 -0.778690 1.444450 9 1 0 0.079263 -1.181988 1.791977 10 1 0 1.782395 -1.140174 2.162331 11 6 0 1.035434 0.779685 1.443768 12 1 0 0.081004 1.184429 1.791683 13 1 0 1.784424 1.140866 2.160720 14 1 0 2.869945 -1.241222 -1.478476 15 6 0 -1.486695 -1.138394 -0.193847 16 8 0 -2.036044 0.000312 0.407733 17 6 0 -1.486102 1.138780 -0.193842 18 6 0 -0.413836 0.698826 -1.113330 19 6 0 -0.414212 -0.699025 -1.113264 20 1 0 -0.126831 1.339452 -1.934241 21 1 0 -0.127091 -1.339912 -1.933926 22 8 0 -1.877597 -2.242385 0.077432 23 8 0 -1.876357 2.243017 0.077460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958596 0.8576094 0.6605933 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1585575130 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679310952 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.78D+01 9.27D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.63D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.03D-12 4.15D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.96D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 416 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20308 -19.15156 -19.15154 -10.32739 -10.32736 Alpha occ. eigenvalues -- -10.23044 -10.23041 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20925 -10.20907 -1.12482 -1.06176 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81606 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68536 -0.63851 -0.62133 -0.61583 -0.57097 Alpha occ. eigenvalues -- -0.53391 -0.50647 -0.50298 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45480 -0.44232 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41805 -0.40828 -0.39232 -0.37152 -0.36850 Alpha occ. eigenvalues -- -0.35457 -0.34490 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26313 -0.24215 Alpha virt. eigenvalues -- -0.07842 -0.05188 0.03439 0.04516 0.07074 Alpha virt. eigenvalues -- 0.09410 0.09947 0.11365 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15048 0.17167 0.17419 0.18642 Alpha virt. eigenvalues -- 0.19721 0.21330 0.21438 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27935 0.32356 0.32747 0.39012 Alpha virt. eigenvalues -- 0.40199 0.42383 0.44888 0.45760 0.46691 Alpha virt. eigenvalues -- 0.49411 0.51154 0.52322 0.53599 0.54192 Alpha virt. eigenvalues -- 0.56006 0.57678 0.58961 0.60038 0.60798 Alpha virt. eigenvalues -- 0.61604 0.63702 0.64178 0.64838 0.67735 Alpha virt. eigenvalues -- 0.69910 0.69964 0.73251 0.76276 0.76493 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80061 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82585 0.83833 0.84026 0.85386 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88674 0.89331 0.91081 0.93356 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98515 0.99968 1.00646 Alpha virt. eigenvalues -- 1.03239 1.07038 1.07686 1.10062 1.10348 Alpha virt. eigenvalues -- 1.13317 1.16469 1.17524 1.21526 1.22875 Alpha virt. eigenvalues -- 1.24034 1.27612 1.33208 1.35504 1.38806 Alpha virt. eigenvalues -- 1.38847 1.39702 1.43767 1.47162 1.47349 Alpha virt. eigenvalues -- 1.48136 1.50624 1.51619 1.60111 1.62361 Alpha virt. eigenvalues -- 1.68559 1.70754 1.71614 1.73485 1.76212 Alpha virt. eigenvalues -- 1.77183 1.78510 1.80425 1.80955 1.83290 Alpha virt. eigenvalues -- 1.84634 1.85159 1.85174 1.87082 1.89813 Alpha virt. eigenvalues -- 1.94855 1.95140 1.95989 1.98226 1.98760 Alpha virt. eigenvalues -- 2.04132 2.04619 2.06697 2.09127 2.09843 Alpha virt. eigenvalues -- 2.14603 2.15957 2.22485 2.22933 2.25727 Alpha virt. eigenvalues -- 2.25854 2.28494 2.29264 2.30828 2.36279 Alpha virt. eigenvalues -- 2.36520 2.40349 2.42323 2.44866 2.50042 Alpha virt. eigenvalues -- 2.52770 2.55805 2.58309 2.62664 2.64357 Alpha virt. eigenvalues -- 2.65715 2.65996 2.67469 2.69512 2.70048 Alpha virt. eigenvalues -- 2.72312 2.81562 2.82335 2.90363 2.91252 Alpha virt. eigenvalues -- 2.99700 3.02485 3.09376 3.14510 3.23546 Alpha virt. eigenvalues -- 4.04690 4.11118 4.12088 4.20148 4.28983 Alpha virt. eigenvalues -- 4.29798 4.37613 4.39940 4.48847 4.55240 Alpha virt. eigenvalues -- 4.58698 4.73806 4.97424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899108 0.538901 -0.039091 0.514729 0.370491 0.006558 2 C 0.538901 4.979793 -0.022520 -0.039100 -0.048891 0.000205 3 C -0.039091 -0.022520 4.979679 0.538962 0.005576 0.364985 4 C 0.514729 -0.039100 0.538962 4.899019 -0.047982 -0.039217 5 H 0.370491 -0.048891 0.005576 -0.047982 0.585950 -0.000125 6 H 0.006558 0.000205 0.364985 -0.039217 -0.000125 0.562637 7 H -0.039229 0.364991 0.000205 0.006561 -0.006822 -0.000003 8 C -0.029379 -0.033521 0.381300 -0.031821 -0.000144 -0.045526 9 H 0.000810 0.001455 -0.031118 0.003524 0.000014 -0.000896 10 H 0.001707 0.001989 -0.038399 -0.006100 -0.000004 -0.000812 11 C -0.031821 0.381316 -0.033541 -0.029367 0.005152 0.004807 12 H 0.003528 -0.031111 0.001461 0.000809 -0.000168 -0.000129 13 H -0.006113 -0.038416 0.001983 0.001712 -0.000045 -0.000103 14 H -0.047986 0.005578 -0.048884 0.370486 -0.006811 -0.006820 15 C 0.000411 -0.000145 -0.001976 0.000625 0.000006 -0.000328 16 O -0.000002 -0.001343 -0.001347 -0.000002 0.000000 0.000042 17 C 0.000630 -0.001993 -0.000146 0.000411 -0.000021 -0.000007 18 C -0.010269 0.098972 -0.016535 -0.028547 0.000790 0.001320 19 C -0.028560 -0.016545 0.098931 -0.010237 -0.000162 -0.011784 20 H -0.004742 -0.010207 0.000914 -0.000017 0.000776 -0.000033 21 H -0.000018 0.000914 -0.010185 -0.004728 -0.000003 -0.000681 22 O 0.000003 0.000013 -0.000624 0.000156 0.000000 0.002159 23 O 0.000156 -0.000619 0.000014 0.000003 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.039229 -0.029379 0.000810 0.001707 -0.031821 0.003528 2 C 0.364991 -0.033521 0.001455 0.001989 0.381316 -0.031111 3 C 0.000205 0.381300 -0.031118 -0.038399 -0.033541 0.001461 4 C 0.006561 -0.031821 0.003524 -0.006100 -0.029367 0.000809 5 H -0.006822 -0.000144 0.000014 -0.000004 0.005152 -0.000168 6 H -0.000003 -0.045526 -0.000896 -0.000812 0.004807 -0.000129 7 H 0.562665 0.004805 -0.000129 -0.000103 -0.045513 -0.000901 8 C 0.004805 5.081334 0.360072 0.376814 0.321502 -0.026275 9 H -0.000129 0.360072 0.544462 -0.035937 -0.026267 -0.008528 10 H -0.000103 0.376814 -0.035937 0.572279 -0.032830 0.003825 11 C -0.045513 0.321502 -0.026267 -0.032830 5.081255 0.360084 12 H -0.000901 -0.026275 -0.008528 0.003825 0.360084 0.544462 13 H -0.000807 -0.032831 0.003830 -0.012214 0.376826 -0.035932 14 H -0.000125 0.005152 -0.000168 -0.000046 -0.000144 0.000013 15 C -0.000007 -0.004079 0.007963 0.000185 0.000602 -0.000192 16 O 0.000042 0.001219 0.000004 0.000040 0.001219 -0.000012 17 C -0.000330 0.000599 -0.000193 -0.000058 -0.004079 0.007963 18 C -0.011796 -0.009473 0.000914 0.000118 -0.004645 -0.008211 19 C 0.001323 -0.004631 -0.008227 0.001863 -0.009483 0.000911 20 H -0.000685 0.000096 -0.000021 0.000005 0.000907 0.000148 21 H -0.000033 0.000907 0.000148 -0.000035 0.000096 -0.000021 22 O 0.000000 -0.003707 0.004245 -0.000022 0.000025 -0.000013 23 O 0.002157 0.000024 -0.000014 -0.000001 -0.003714 0.004258 13 14 15 16 17 18 1 C -0.006113 -0.047986 0.000411 -0.000002 0.000630 -0.010269 2 C -0.038416 0.005578 -0.000145 -0.001343 -0.001993 0.098972 3 C 0.001983 -0.048884 -0.001976 -0.001347 -0.000146 -0.016535 4 C 0.001712 0.370486 0.000625 -0.000002 0.000411 -0.028547 5 H -0.000045 -0.006811 0.000006 0.000000 -0.000021 0.000790 6 H -0.000103 -0.006820 -0.000328 0.000042 -0.000007 0.001320 7 H -0.000807 -0.000125 -0.000007 0.000042 -0.000330 -0.011796 8 C -0.032831 0.005152 -0.004079 0.001219 0.000599 -0.009473 9 H 0.003830 -0.000168 0.007963 0.000004 -0.000193 0.000914 10 H -0.012214 -0.000046 0.000185 0.000040 -0.000058 0.000118 11 C 0.376826 -0.000144 0.000602 0.001219 -0.004079 -0.004645 12 H -0.035932 0.000013 -0.000192 -0.000012 0.007963 -0.008211 13 H 0.572294 -0.000004 -0.000058 0.000040 0.000185 0.001864 14 H -0.000004 0.585948 -0.000021 0.000000 0.000006 -0.000162 15 C -0.000058 -0.000021 4.324111 0.209085 -0.024550 -0.029113 16 O 0.000040 0.000000 0.209085 8.376104 0.209161 -0.098242 17 C 0.000185 0.000006 -0.024550 0.209161 4.324143 0.327325 18 C 0.001864 -0.000162 -0.029113 -0.098242 0.327325 5.385418 19 C 0.000118 0.000788 0.327372 -0.098230 -0.029128 0.356950 20 H -0.000035 -0.000002 0.004090 0.002656 -0.029703 0.365871 21 H 0.000005 0.000776 -0.029702 0.002657 0.004092 -0.031306 22 O -0.000001 -0.000001 0.590943 -0.063858 -0.000008 0.003832 23 O -0.000021 0.000000 -0.000006 -0.063843 0.590857 -0.074047 19 20 21 22 23 1 C -0.028560 -0.004742 -0.000018 0.000003 0.000156 2 C -0.016545 -0.010207 0.000914 0.000013 -0.000619 3 C 0.098931 0.000914 -0.010185 -0.000624 0.000014 4 C -0.010237 -0.000017 -0.004728 0.000156 0.000003 5 H -0.000162 0.000776 -0.000003 0.000000 -0.000001 6 H -0.011784 -0.000033 -0.000681 0.002159 0.000000 7 H 0.001323 -0.000685 -0.000033 0.000000 0.002157 8 C -0.004631 0.000096 0.000907 -0.003707 0.000024 9 H -0.008227 -0.000021 0.000148 0.004245 -0.000014 10 H 0.001863 0.000005 -0.000035 -0.000022 -0.000001 11 C -0.009483 0.000907 0.000096 0.000025 -0.003714 12 H 0.000911 0.000148 -0.000021 -0.000013 0.004258 13 H 0.000118 -0.000035 0.000005 -0.000001 -0.000021 14 H 0.000788 -0.000002 0.000776 -0.000001 0.000000 15 C 0.327372 0.004090 -0.029702 0.590943 -0.000006 16 O -0.098230 0.002656 0.002657 -0.063858 -0.063843 17 C -0.029128 -0.029703 0.004092 -0.000008 0.590857 18 C 0.356950 0.365871 -0.031306 0.003832 -0.074047 19 C 5.385338 -0.031299 0.365868 -0.074052 0.003831 20 H -0.031299 0.528271 -0.002775 -0.000034 0.000191 21 H 0.365868 -0.002775 0.528279 0.000190 -0.000034 22 O -0.074052 -0.000034 0.000190 7.998527 -0.000030 23 O 0.003831 0.000191 -0.000034 -0.000030 7.998583 Mulliken charges: 1 1 C -0.099821 2 C -0.129715 3 C -0.129645 4 C -0.099878 5 H 0.142425 6 H 0.163751 7 H 0.163734 8 C -0.312437 9 H 0.184059 10 H 0.167737 11 C -0.312386 12 H 0.184030 13 H 0.167725 14 H 0.142425 15 C 0.624785 16 O -0.475390 17 C 0.624847 18 C -0.221029 19 C -0.220952 20 H 0.175627 21 H 0.175591 22 O -0.457741 23 O -0.457743 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042605 2 C 0.034019 3 C 0.034107 4 C 0.042547 8 C 0.039360 11 C 0.039369 15 C 0.624785 16 O -0.475390 17 C 0.624847 18 C -0.045402 19 C -0.045361 22 O -0.457741 23 O -0.457743 APT charges: 1 1 C -0.068556 2 C 0.072998 3 C 0.073175 4 C -0.068537 5 H 0.031958 6 H 0.003961 7 H 0.003966 8 C 0.047600 9 H 0.012547 10 H -0.011276 11 C 0.047743 12 H 0.012503 13 H -0.011320 14 H 0.031952 15 C 1.096901 16 O -0.751372 17 C 1.096728 18 C -0.129499 19 C -0.129823 20 H 0.019707 21 H 0.019749 22 O -0.700591 23 O -0.700515 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036597 2 C 0.076965 3 C 0.077136 4 C -0.036585 8 C 0.048871 11 C 0.048925 15 C 1.096901 16 O -0.751372 17 C 1.096728 18 C -0.109792 19 C -0.110074 22 O -0.700591 23 O -0.700515 Electronic spatial extent (au): = 1898.0056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3047 Y= -0.0008 Z= -1.6319 Tot= 5.5500 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4251 YY= -81.7955 ZZ= -68.4204 XY= -0.0027 XZ= 1.8004 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2114 YY= -4.5819 ZZ= 8.7933 XY= -0.0027 XZ= 1.8004 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6044 YYY= -0.0162 ZZZ= 0.8648 XYY= 26.9246 XXY= 0.0147 XXZ= -10.7849 XZZ= -0.2107 YZZ= 0.0010 YYZ= -4.0889 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.9562 YYYY= -844.9537 ZZZZ= -410.8851 XXXY= -0.0344 XXXZ= -8.2122 YYYX= -0.0040 YYYZ= -0.0076 ZZZX= -4.2204 ZZZY= -0.0075 XXYY= -374.7311 XXZZ= -253.6134 YYZZ= -189.1930 XXYZ= 0.0073 YYXZ= -0.9281 ZZXY= 0.0010 N-N= 8.141585575130D+02 E-N=-3.055670264561D+03 KE= 6.071047688047D+02 Exact polarizability: 125.191 0.005 122.755 -4.417 -0.006 86.867 Approx polarizability: 224.821 0.024 242.599 -7.555 -0.027 134.571 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -448.2368 -13.9880 -11.9194 0.0002 0.0008 0.0010 Low frequencies --- 3.1396 53.2571 109.0993 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1587851 16.5119113 7.6550855 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -448.2367 53.1337 109.0948 Red. masses -- 7.7829 4.6167 5.9100 Frc consts -- 0.9213 0.0077 0.0414 IR Inten -- 5.5400 0.4095 0.0651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.02 0.04 -0.09 -0.07 0.12 -0.09 0.05 2 6 0.33 0.09 0.18 0.11 0.04 -0.11 0.26 0.02 0.11 3 6 0.33 -0.09 0.18 -0.11 0.04 0.11 -0.26 0.02 -0.11 4 6 -0.02 -0.06 0.02 -0.04 -0.09 0.07 -0.12 -0.09 -0.05 5 1 -0.20 -0.01 -0.15 0.07 -0.20 -0.12 0.21 -0.12 0.09 6 1 0.19 -0.07 0.10 -0.17 0.04 0.21 -0.39 0.03 -0.14 7 1 0.19 0.07 0.10 0.17 0.04 -0.21 0.39 0.03 0.14 8 6 0.01 0.00 0.02 -0.10 0.19 0.05 -0.07 -0.01 -0.04 9 1 -0.03 -0.01 -0.11 -0.16 0.34 0.04 -0.07 0.06 0.04 10 1 -0.11 0.03 0.17 -0.18 0.15 0.11 -0.02 -0.12 -0.15 11 6 0.01 0.00 0.02 0.10 0.19 -0.05 0.07 -0.01 0.04 12 1 -0.03 0.01 -0.11 0.16 0.34 -0.04 0.07 0.06 -0.04 13 1 -0.11 -0.03 0.17 0.18 0.15 -0.11 0.02 -0.12 0.15 14 1 -0.20 0.01 -0.15 -0.07 -0.20 0.12 -0.21 -0.12 -0.09 15 6 -0.04 0.01 -0.02 -0.01 -0.05 -0.09 0.08 0.03 0.04 16 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 -0.02 0.00 17 6 -0.04 -0.01 -0.02 0.01 -0.05 0.09 -0.08 0.03 -0.04 18 6 -0.29 -0.08 -0.24 -0.02 0.02 0.03 -0.05 0.09 0.00 19 6 -0.29 0.08 -0.24 0.02 0.02 -0.03 0.05 0.09 0.00 20 1 0.12 0.07 0.04 -0.06 0.06 0.04 0.02 0.12 0.05 21 1 0.12 -0.07 0.04 0.06 0.06 -0.04 -0.01 0.12 -0.05 22 8 0.02 0.00 0.01 -0.02 -0.07 -0.19 0.24 -0.01 0.10 23 8 0.02 0.00 0.01 0.02 -0.07 0.19 -0.24 -0.01 -0.10 4 5 6 A A A Frequencies -- 135.7087 161.6243 181.6074 Red. masses -- 8.0266 6.4357 13.9213 Frc consts -- 0.0871 0.0991 0.2705 IR Inten -- 5.6925 0.2085 1.0097 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.05 0.07 0.13 0.08 -0.05 0.00 0.03 2 6 0.16 0.00 0.03 0.19 0.14 0.17 -0.06 0.01 0.01 3 6 0.15 0.00 0.03 -0.19 0.14 -0.17 -0.06 -0.01 0.01 4 6 0.08 0.00 -0.05 -0.07 0.13 -0.08 -0.05 0.00 0.03 5 1 0.02 0.00 -0.09 0.12 0.16 0.13 -0.04 0.00 0.04 6 1 0.17 -0.01 0.04 -0.16 0.14 -0.17 -0.05 -0.01 0.01 7 1 0.17 0.01 0.05 0.16 0.14 0.17 -0.05 0.01 0.01 8 6 0.25 0.00 0.05 0.00 0.06 -0.06 -0.11 0.00 0.00 9 1 0.26 0.01 0.10 0.06 0.05 0.07 -0.11 0.01 -0.01 10 1 0.28 0.00 0.01 0.13 0.02 -0.22 -0.12 0.00 0.01 11 6 0.25 0.00 0.05 0.00 0.06 0.06 -0.11 0.00 0.00 12 1 0.26 -0.01 0.10 -0.06 0.05 -0.07 -0.11 -0.01 -0.01 13 1 0.28 0.00 0.01 -0.13 0.02 0.22 -0.12 0.00 0.01 14 1 0.02 0.00 -0.09 -0.12 0.16 -0.13 -0.04 0.00 0.04 15 6 -0.12 0.01 0.02 -0.07 -0.08 0.07 0.12 0.01 0.05 16 8 -0.14 0.00 0.00 0.00 -0.05 0.00 0.58 0.00 0.52 17 6 -0.12 -0.01 0.02 0.07 -0.08 -0.07 0.12 -0.01 0.05 18 6 0.04 0.00 0.18 -0.07 -0.18 -0.10 -0.01 0.00 -0.08 19 6 0.04 0.00 0.18 0.07 -0.18 0.10 -0.01 0.00 -0.08 20 1 0.05 -0.02 0.17 0.07 -0.22 -0.08 -0.10 -0.01 -0.12 21 1 0.05 0.02 0.17 -0.07 -0.22 0.08 -0.10 0.01 -0.12 22 8 -0.29 0.02 -0.18 -0.21 -0.05 0.00 -0.18 0.05 -0.25 23 8 -0.29 -0.02 -0.18 0.21 -0.05 0.00 -0.18 -0.05 -0.25 7 8 9 A A A Frequencies -- 223.3825 237.8631 364.1891 Red. masses -- 1.8671 3.7385 3.1222 Frc consts -- 0.0549 0.1246 0.2440 IR Inten -- 0.0025 2.1640 2.9945 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.02 0.22 0.00 0.07 0.08 0.00 0.13 2 6 0.02 -0.02 -0.02 0.07 0.00 -0.09 -0.11 -0.02 -0.04 3 6 -0.02 -0.02 0.02 0.07 0.00 -0.09 -0.11 0.02 -0.04 4 6 -0.04 -0.05 -0.02 0.22 0.00 0.07 0.08 0.00 0.13 5 1 0.09 -0.06 0.06 0.40 0.00 0.20 0.22 -0.01 0.22 6 1 -0.07 -0.01 0.03 0.11 0.00 -0.11 -0.17 0.03 -0.08 7 1 0.07 -0.01 -0.03 0.11 0.00 -0.11 -0.17 -0.03 -0.08 8 6 0.16 0.02 0.05 -0.12 0.00 -0.15 0.14 0.00 0.04 9 1 0.31 -0.14 0.30 -0.16 -0.01 -0.27 0.21 0.01 0.25 10 1 0.41 0.22 -0.10 -0.22 0.01 -0.04 0.32 0.00 -0.15 11 6 -0.16 0.02 -0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 12 1 -0.32 -0.14 -0.30 -0.16 0.01 -0.27 0.21 -0.01 0.25 13 1 -0.41 0.22 0.10 -0.22 -0.02 -0.04 0.32 0.00 -0.15 14 1 -0.09 -0.06 -0.06 0.40 0.00 0.20 0.22 0.01 0.22 15 6 0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 16 8 0.00 0.00 0.00 -0.03 0.00 0.05 0.05 0.00 -0.02 17 6 -0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 18 6 -0.02 0.02 -0.01 -0.03 0.00 0.03 -0.09 0.01 -0.14 19 6 0.02 0.02 0.01 -0.03 0.00 0.03 -0.09 -0.01 -0.14 20 1 -0.02 0.02 -0.02 -0.06 -0.01 0.01 -0.11 0.00 -0.15 21 1 0.02 0.02 0.02 -0.06 0.01 0.01 -0.11 0.00 -0.15 22 8 0.00 0.01 -0.04 -0.07 0.02 0.06 -0.04 0.02 0.05 23 8 0.00 0.01 0.04 -0.07 -0.02 0.06 -0.04 -0.02 0.05 10 11 12 A A A Frequencies -- 406.8989 414.3043 527.9359 Red. masses -- 9.8490 5.9015 3.6632 Frc consts -- 0.9608 0.5968 0.6016 IR Inten -- 7.9889 0.1988 0.0284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.08 0.07 0.00 0.10 0.21 0.13 0.03 2 6 0.06 0.00 0.05 -0.02 0.02 0.03 -0.01 0.01 -0.14 3 6 0.06 0.00 0.05 0.02 0.02 -0.03 0.01 0.01 0.14 4 6 -0.06 0.00 -0.08 -0.07 0.00 -0.10 -0.21 0.13 -0.03 5 1 -0.18 0.01 -0.15 0.14 0.04 0.18 0.48 0.07 0.18 6 1 0.12 -0.01 0.10 -0.07 0.03 0.01 0.03 0.03 -0.07 7 1 0.12 0.01 0.10 0.07 0.03 -0.01 -0.03 0.03 0.07 8 6 -0.04 0.00 0.03 0.03 0.10 -0.04 -0.03 -0.12 0.14 9 1 -0.08 0.00 -0.08 0.07 0.06 0.00 -0.09 -0.06 0.06 10 1 -0.12 -0.01 0.11 0.08 0.12 -0.08 -0.12 -0.08 0.26 11 6 -0.04 0.00 0.03 -0.03 0.10 0.04 0.03 -0.12 -0.14 12 1 -0.08 0.00 -0.08 -0.07 0.06 0.00 0.09 -0.06 -0.06 13 1 -0.12 0.01 0.11 -0.08 0.12 0.08 0.12 -0.08 -0.26 14 1 -0.18 -0.01 -0.15 -0.14 0.04 -0.18 -0.48 0.07 -0.18 15 6 0.07 0.02 -0.10 -0.13 -0.07 -0.11 -0.01 -0.01 0.02 16 8 0.21 0.00 -0.24 0.00 -0.05 0.00 0.00 -0.01 0.00 17 6 0.07 -0.02 -0.10 0.13 -0.07 0.11 0.01 -0.01 -0.02 18 6 0.18 0.03 -0.09 0.26 0.02 0.26 0.02 0.01 -0.01 19 6 0.18 -0.03 -0.09 -0.26 0.02 -0.26 -0.02 0.01 0.01 20 1 0.24 -0.01 -0.10 0.22 0.15 0.35 -0.03 -0.02 -0.06 21 1 0.24 0.01 -0.11 -0.23 0.15 -0.34 0.03 -0.02 0.06 22 8 -0.26 0.23 0.26 -0.03 -0.05 0.13 -0.01 -0.01 0.00 23 8 -0.26 -0.23 0.26 0.03 -0.05 -0.13 0.01 -0.01 0.00 13 14 15 A A A Frequencies -- 559.1802 592.3659 601.3614 Red. masses -- 3.5229 6.2081 4.8693 Frc consts -- 0.6490 1.2835 1.0375 IR Inten -- 0.1528 0.1994 10.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 0.21 -0.15 0.03 0.18 -0.02 0.04 -0.07 2 6 -0.13 -0.05 0.02 -0.01 0.33 -0.02 0.05 0.02 0.01 3 6 0.13 -0.06 -0.02 -0.01 -0.33 -0.02 -0.05 0.02 -0.01 4 6 -0.06 -0.08 -0.21 -0.15 -0.03 0.18 0.02 0.04 0.07 5 1 0.21 0.04 0.39 -0.04 -0.22 0.08 -0.10 0.00 -0.16 6 1 0.00 -0.05 0.07 -0.04 -0.32 -0.09 0.04 0.01 0.00 7 1 0.00 -0.05 -0.07 -0.04 0.32 -0.09 -0.04 0.01 0.00 8 6 0.01 0.11 -0.08 0.06 -0.06 -0.20 -0.01 -0.03 0.01 9 1 -0.06 0.12 -0.28 0.10 0.04 0.03 0.03 -0.03 0.10 10 1 -0.18 0.07 0.09 0.14 0.12 -0.20 0.07 -0.01 -0.06 11 6 -0.01 0.11 0.08 0.06 0.06 -0.20 0.01 -0.02 -0.01 12 1 0.06 0.12 0.27 0.10 -0.04 0.03 -0.03 -0.03 -0.10 13 1 0.17 0.07 -0.09 0.14 -0.12 -0.20 -0.07 -0.01 0.06 14 1 -0.21 0.04 -0.39 -0.04 0.22 0.08 0.10 0.00 0.16 15 6 0.03 0.04 0.06 0.06 0.07 0.05 -0.15 0.11 0.10 16 8 0.00 0.05 0.00 -0.04 0.00 -0.02 0.00 0.13 0.00 17 6 -0.03 0.04 -0.06 0.06 -0.07 0.05 0.15 0.11 -0.10 18 6 0.00 -0.06 -0.06 0.05 -0.02 0.04 0.21 -0.12 -0.04 19 6 0.00 -0.06 0.06 0.05 0.02 0.04 -0.21 -0.12 0.04 20 1 0.04 -0.16 -0.13 0.07 0.02 0.09 0.40 -0.33 -0.13 21 1 -0.04 -0.16 0.13 0.07 -0.02 0.09 -0.40 -0.33 0.13 22 8 0.04 0.00 -0.06 0.00 0.09 -0.02 0.14 -0.06 -0.12 23 8 -0.04 0.00 0.06 0.00 -0.09 -0.02 -0.14 -0.06 0.12 16 17 18 A A A Frequencies -- 627.6003 708.6908 732.5982 Red. masses -- 9.6957 7.9207 5.8767 Frc consts -- 2.2501 2.3438 1.8583 IR Inten -- 3.0319 26.6502 5.3682 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.03 -0.05 -0.04 0.01 0.04 0.01 0.02 2 6 -0.02 -0.13 -0.01 -0.03 0.01 0.01 0.00 -0.04 -0.01 3 6 -0.02 0.13 -0.01 0.03 0.01 -0.01 0.00 0.04 -0.01 4 6 0.06 0.00 -0.03 0.05 -0.04 -0.01 0.04 -0.01 0.02 5 1 -0.04 0.07 -0.05 -0.07 -0.01 0.01 -0.23 -0.01 -0.18 6 1 -0.13 0.14 -0.05 -0.15 0.04 -0.08 -0.22 0.08 -0.15 7 1 -0.13 -0.14 -0.05 0.16 0.04 0.08 -0.22 -0.08 -0.15 8 6 -0.02 0.02 0.06 0.01 0.00 -0.01 -0.03 -0.01 0.02 9 1 -0.01 -0.05 0.03 -0.02 0.00 -0.09 0.01 -0.06 0.06 10 1 -0.01 -0.03 0.03 -0.06 -0.01 0.05 0.02 0.03 -0.02 11 6 -0.02 -0.02 0.06 -0.01 0.00 0.01 -0.03 0.01 0.02 12 1 -0.01 0.05 0.03 0.02 0.00 0.09 0.01 0.06 0.06 13 1 0.00 0.03 0.03 0.06 -0.01 -0.05 0.02 -0.03 -0.02 14 1 -0.04 -0.07 -0.05 0.07 -0.01 -0.01 -0.23 0.01 -0.18 15 6 0.03 0.35 0.07 -0.09 -0.04 0.28 0.29 -0.07 0.28 16 8 -0.21 0.00 0.12 0.00 -0.11 0.00 -0.08 0.00 -0.19 17 6 0.03 -0.35 0.07 0.09 -0.04 -0.28 0.28 0.07 0.28 18 6 0.00 -0.05 -0.06 0.13 0.35 -0.15 -0.06 -0.02 -0.07 19 6 0.00 0.05 -0.06 -0.13 0.35 0.15 -0.06 0.02 -0.07 20 1 -0.25 0.22 0.07 -0.01 0.28 -0.26 -0.30 -0.01 -0.16 21 1 -0.25 -0.22 0.07 0.01 0.28 0.26 -0.30 0.01 -0.16 22 8 0.10 0.36 -0.08 -0.10 -0.17 0.01 -0.09 -0.03 -0.05 23 8 0.10 -0.36 -0.08 0.10 -0.17 -0.01 -0.09 0.03 -0.05 19 20 21 A A A Frequencies -- 744.2181 765.0135 827.1690 Red. masses -- 1.1989 7.0342 1.3143 Frc consts -- 0.3912 2.4255 0.5298 IR Inten -- 54.3888 5.6972 9.2377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 0.04 0.03 -0.03 0.01 0.00 0.00 2 6 0.00 0.02 0.00 0.03 -0.03 0.01 -0.01 0.06 -0.03 3 6 0.00 -0.02 0.00 -0.03 -0.03 -0.01 -0.01 -0.06 -0.03 4 6 -0.05 0.01 -0.05 -0.04 0.03 0.03 0.01 0.00 0.00 5 1 0.37 0.07 0.30 -0.06 -0.02 -0.13 -0.01 -0.07 -0.07 6 1 0.38 -0.09 0.23 0.14 -0.05 0.05 -0.02 -0.06 -0.08 7 1 0.38 0.09 0.23 -0.14 -0.05 -0.05 -0.02 0.06 -0.08 8 6 -0.01 0.01 0.02 -0.04 0.01 -0.02 0.05 -0.04 0.06 9 1 0.02 -0.01 0.07 0.01 0.02 0.14 -0.15 0.21 -0.21 10 1 0.04 0.01 -0.03 0.05 0.00 -0.12 -0.24 -0.27 0.25 11 6 -0.01 -0.01 0.02 0.04 0.01 0.02 0.05 0.04 0.06 12 1 0.02 0.01 0.07 -0.01 0.02 -0.14 -0.15 -0.21 -0.21 13 1 0.04 -0.01 -0.03 -0.05 0.00 0.12 -0.24 0.28 0.25 14 1 0.37 -0.07 0.30 0.06 -0.02 0.13 -0.01 0.07 -0.07 15 6 0.03 0.00 0.03 0.36 -0.04 0.26 -0.01 0.00 -0.01 16 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 17 6 0.03 0.00 0.02 -0.36 -0.04 -0.27 -0.01 0.00 -0.01 18 6 -0.01 0.01 -0.02 0.12 -0.03 0.18 0.02 0.02 -0.01 19 6 -0.01 -0.01 -0.02 -0.12 -0.03 -0.18 0.02 -0.02 -0.01 20 1 -0.19 -0.01 -0.10 0.30 -0.07 0.23 -0.32 -0.08 -0.22 21 1 -0.19 0.01 -0.10 -0.30 -0.07 -0.23 -0.32 0.08 -0.22 22 8 0.00 0.00 -0.01 -0.07 0.05 -0.07 0.00 0.00 0.00 23 8 0.00 0.00 -0.01 0.07 0.05 0.08 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 838.2205 838.5757 873.7448 Red. masses -- 2.4849 1.6078 1.4831 Frc consts -- 1.0287 0.6661 0.6671 IR Inten -- 0.5366 0.6020 8.0510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.05 -0.10 -0.04 -0.01 0.02 -0.01 0.04 2 6 -0.03 -0.10 0.06 -0.02 0.07 -0.01 0.01 -0.02 0.04 3 6 -0.03 0.09 0.05 0.02 0.08 0.01 0.01 0.02 0.04 4 6 -0.06 0.01 0.05 0.09 -0.04 0.02 0.02 0.01 0.04 5 1 -0.04 0.04 0.09 0.16 0.01 0.20 -0.28 -0.04 -0.19 6 1 0.04 0.06 0.29 -0.50 0.18 -0.25 0.17 -0.01 0.16 7 1 -0.06 -0.09 0.24 0.50 0.17 0.28 0.17 0.01 0.15 8 6 0.09 0.16 -0.12 0.03 -0.02 0.04 -0.02 0.03 -0.05 9 1 -0.08 0.43 -0.30 -0.03 0.00 -0.12 0.08 -0.10 0.08 10 1 -0.18 -0.12 0.02 -0.08 -0.04 0.15 0.11 0.18 -0.12 11 6 0.10 -0.15 -0.11 -0.02 -0.04 -0.05 -0.02 -0.03 -0.05 12 1 -0.08 -0.42 -0.32 0.02 -0.05 0.08 0.08 0.10 0.08 13 1 -0.19 0.13 0.05 0.06 -0.03 -0.14 0.11 -0.18 -0.12 14 1 -0.01 -0.04 0.12 -0.16 0.01 -0.19 -0.28 0.04 -0.19 15 6 0.02 0.00 0.02 0.04 -0.02 0.00 -0.03 -0.01 -0.02 16 8 0.00 0.00 -0.01 0.00 0.04 0.00 -0.05 0.00 0.06 17 6 0.02 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.01 -0.02 18 6 -0.01 0.00 -0.01 0.04 -0.03 0.03 0.07 0.02 -0.04 19 6 -0.01 0.00 0.00 -0.04 -0.03 -0.03 0.07 -0.02 -0.04 20 1 0.05 0.04 0.05 -0.10 -0.08 -0.06 -0.35 -0.10 -0.30 21 1 0.03 -0.03 0.04 0.10 -0.09 0.07 -0.35 0.10 -0.30 22 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 25 26 27 A A A Frequencies -- 893.1679 897.8560 910.5755 Red. masses -- 3.7322 3.8565 2.7019 Frc consts -- 1.7542 1.8317 1.3199 IR Inten -- 2.8061 102.0192 17.1476 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.06 0.00 -0.03 -0.05 0.03 0.04 2 6 0.02 -0.01 0.03 0.00 0.04 -0.04 0.02 -0.10 0.08 3 6 0.02 0.01 0.03 0.00 0.04 0.04 -0.02 -0.10 -0.08 4 6 0.02 0.00 0.02 -0.06 0.00 0.03 0.05 0.03 -0.04 5 1 -0.12 -0.01 -0.08 0.08 -0.12 -0.10 -0.15 0.21 0.10 6 1 0.03 0.01 0.05 0.09 0.02 0.13 0.01 -0.10 -0.19 7 1 0.03 -0.01 0.05 -0.09 0.02 -0.13 -0.01 -0.10 0.19 8 6 -0.01 0.02 -0.03 -0.01 -0.01 -0.11 -0.02 0.03 0.14 9 1 0.04 -0.07 0.02 0.06 -0.12 -0.04 -0.09 0.24 0.21 10 1 0.05 0.10 -0.05 0.08 -0.09 -0.24 -0.06 0.16 0.24 11 6 -0.01 -0.02 -0.03 0.01 -0.01 0.11 0.02 0.03 -0.14 12 1 0.04 0.07 0.02 -0.06 -0.12 0.04 0.09 0.24 -0.21 13 1 0.05 -0.10 -0.05 -0.08 -0.09 0.24 0.06 0.16 -0.24 14 1 -0.12 0.01 -0.08 -0.08 -0.12 0.10 0.15 0.21 -0.10 15 6 -0.02 0.05 -0.05 0.04 -0.12 -0.04 -0.01 -0.05 0.01 16 8 0.20 0.00 -0.18 0.00 0.34 0.00 0.00 0.18 0.00 17 6 -0.02 -0.05 -0.05 -0.04 -0.12 0.04 0.01 -0.05 -0.01 18 6 -0.15 -0.01 0.19 0.01 0.03 0.02 -0.06 0.01 0.02 19 6 -0.15 0.01 0.19 -0.01 0.03 -0.02 0.06 0.01 -0.02 20 1 -0.54 -0.22 -0.10 -0.46 -0.01 -0.19 0.16 0.18 0.23 21 1 -0.54 0.22 -0.10 0.46 -0.01 0.18 -0.16 0.18 -0.23 22 8 0.04 0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 23 8 0.04 -0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 957.0357 981.1341 985.6418 Red. masses -- 1.4997 1.7824 1.3185 Frc consts -- 0.8093 1.0109 0.7547 IR Inten -- 2.9316 8.9296 1.2117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.04 0.04 -0.13 0.01 -0.04 0.05 2 6 -0.01 0.08 -0.04 0.00 -0.09 0.00 -0.04 -0.03 -0.06 3 6 0.01 0.08 0.04 0.00 -0.09 0.00 -0.04 0.03 -0.06 4 6 0.01 -0.03 0.01 0.04 0.04 0.13 0.01 0.04 0.05 5 1 0.12 -0.11 0.03 0.54 0.12 0.34 -0.23 -0.11 -0.16 6 1 0.05 0.06 0.15 0.02 -0.09 -0.05 0.52 -0.06 0.10 7 1 -0.05 0.06 -0.15 -0.02 -0.09 0.05 0.52 0.06 0.10 8 6 0.04 -0.02 -0.02 -0.01 0.03 -0.07 0.01 -0.05 0.01 9 1 0.01 -0.11 -0.18 0.03 0.04 0.05 -0.02 0.00 -0.02 10 1 -0.04 -0.10 0.03 0.04 0.07 -0.12 -0.01 -0.18 -0.03 11 6 -0.04 -0.02 0.02 0.01 0.03 0.07 0.01 0.05 0.01 12 1 -0.01 -0.11 0.18 -0.03 0.04 -0.05 -0.02 0.00 -0.02 13 1 0.04 -0.10 -0.03 -0.04 0.07 0.11 -0.01 0.18 -0.03 14 1 -0.12 -0.11 -0.03 -0.54 0.12 -0.34 -0.23 0.11 -0.16 15 6 -0.03 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.01 16 8 0.00 0.04 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 17 6 0.03 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.01 18 6 -0.08 -0.01 0.01 -0.01 0.00 -0.01 -0.03 0.01 -0.01 19 6 0.08 -0.01 -0.01 0.01 0.00 0.01 -0.03 -0.01 -0.01 20 1 0.42 0.22 0.38 0.05 0.04 0.04 0.12 0.17 0.17 21 1 -0.41 0.22 -0.38 -0.05 0.04 -0.04 0.12 -0.17 0.17 22 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1023.5549 1026.6594 1054.1547 Red. masses -- 1.6776 2.5317 1.8299 Frc consts -- 1.0355 1.5723 1.1981 IR Inten -- 3.3668 5.1325 5.8438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.04 0.11 0.09 -0.05 0.02 0.01 -0.05 2 6 0.04 0.08 0.04 -0.06 0.12 -0.03 0.08 -0.02 0.06 3 6 -0.04 0.08 -0.04 -0.06 -0.13 -0.03 -0.08 -0.02 -0.06 4 6 0.08 -0.06 -0.04 0.11 -0.09 -0.05 -0.02 0.01 0.05 5 1 0.19 0.03 0.29 -0.08 0.04 -0.24 0.05 0.00 -0.03 6 1 0.47 -0.01 0.29 -0.04 -0.17 0.32 0.21 -0.07 0.11 7 1 -0.47 -0.01 -0.29 -0.03 0.17 0.33 -0.21 -0.07 -0.11 8 6 -0.05 -0.03 0.07 -0.03 0.14 0.06 0.15 0.01 0.01 9 1 -0.03 -0.02 0.14 -0.04 0.31 0.25 -0.04 0.12 -0.39 10 1 0.04 -0.03 -0.02 0.00 0.14 0.02 -0.22 -0.06 0.36 11 6 0.05 -0.03 -0.07 -0.04 -0.14 0.06 -0.15 0.01 -0.01 12 1 0.03 -0.02 -0.14 -0.04 -0.31 0.25 0.04 0.12 0.39 13 1 -0.04 -0.03 0.03 0.00 -0.14 0.02 0.22 -0.06 -0.36 14 1 -0.19 0.03 -0.29 -0.07 -0.04 -0.24 -0.05 0.00 0.03 15 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.01 16 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 17 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 18 6 0.03 0.01 0.00 -0.02 0.02 -0.01 0.02 0.00 0.03 19 6 -0.03 0.01 0.00 -0.02 -0.02 -0.01 -0.02 0.00 -0.03 20 1 -0.08 -0.06 -0.10 0.05 0.17 0.14 -0.20 -0.03 -0.07 21 1 0.08 -0.06 0.10 0.05 -0.17 0.14 0.20 -0.03 0.07 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1068.8750 1074.9543 1114.3558 Red. masses -- 1.2652 2.3393 1.7268 Frc consts -- 0.8516 1.5926 1.2634 IR Inten -- 9.0280 17.9079 0.9189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.01 0.00 -0.02 0.05 0.10 -0.03 2 6 0.01 0.00 0.03 0.01 0.00 0.01 -0.05 0.01 0.06 3 6 0.01 0.00 0.03 -0.01 0.00 -0.01 -0.05 -0.01 0.06 4 6 -0.01 0.01 -0.01 -0.01 0.00 0.02 0.05 -0.10 -0.03 5 1 0.04 -0.02 0.03 0.01 -0.02 -0.04 -0.14 0.44 0.07 6 1 -0.13 0.02 -0.03 0.03 -0.01 -0.02 -0.08 -0.04 0.35 7 1 -0.13 -0.02 -0.03 -0.03 -0.01 0.02 -0.08 0.04 0.35 8 6 0.01 -0.02 -0.02 0.03 0.00 0.00 0.02 -0.11 -0.05 9 1 0.02 -0.09 -0.06 -0.01 0.04 -0.08 0.01 -0.15 -0.12 10 1 -0.01 0.06 0.03 -0.05 -0.02 0.07 0.01 -0.27 -0.11 11 6 0.01 0.02 -0.02 -0.03 0.00 0.00 0.02 0.11 -0.05 12 1 0.02 0.09 -0.06 0.01 0.04 0.08 0.01 0.15 -0.12 13 1 -0.01 -0.06 0.03 0.05 -0.02 -0.07 0.01 0.27 -0.11 14 1 0.04 0.02 0.03 -0.01 -0.02 0.04 -0.14 -0.44 0.07 15 6 -0.03 0.01 0.01 0.10 -0.08 -0.13 0.00 0.00 0.00 16 8 0.03 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 17 6 -0.03 -0.01 0.01 -0.10 -0.08 0.13 0.00 0.00 0.00 18 6 0.02 0.08 -0.02 0.07 0.06 -0.13 0.00 0.00 0.00 19 6 0.02 -0.08 -0.02 -0.07 0.06 0.13 0.00 0.00 0.00 20 1 -0.29 0.56 0.23 0.60 -0.20 -0.14 0.01 -0.02 -0.01 21 1 -0.29 -0.56 0.23 -0.60 -0.20 0.14 0.01 0.02 -0.01 22 8 0.00 -0.02 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 23 8 0.00 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1181.5044 1186.6566 1233.3648 Red. masses -- 1.1871 1.0487 1.1278 Frc consts -- 0.9764 0.8700 1.0108 IR Inten -- 0.6778 2.1359 7.8910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.02 -0.01 0.02 0.01 0.00 0.02 0.01 2 6 0.05 -0.03 -0.05 0.02 0.00 -0.01 -0.04 0.01 -0.02 3 6 -0.05 -0.03 0.05 0.02 0.00 -0.01 -0.04 -0.01 -0.02 4 6 0.02 0.03 -0.02 -0.01 -0.02 0.01 0.00 -0.02 0.01 5 1 -0.16 0.35 0.15 -0.18 0.40 0.16 -0.08 0.19 0.06 6 1 -0.28 -0.05 0.47 0.16 0.02 -0.36 0.12 -0.03 -0.05 7 1 0.28 -0.05 -0.46 0.16 -0.02 -0.36 0.12 0.03 -0.05 8 6 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.04 0.01 0.00 9 1 0.01 -0.05 -0.04 -0.05 0.27 0.19 0.06 -0.22 -0.21 10 1 0.00 -0.11 -0.04 0.02 0.00 -0.04 -0.11 0.43 0.36 11 6 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.04 -0.01 0.00 12 1 -0.01 -0.05 0.04 -0.05 -0.27 0.19 0.06 0.22 -0.21 13 1 0.00 -0.11 0.04 0.02 0.00 -0.04 -0.11 -0.43 0.36 14 1 0.17 0.35 -0.15 -0.18 -0.40 0.16 -0.08 -0.19 0.07 15 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 17 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.02 18 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 20 1 0.02 -0.02 -0.01 -0.07 0.06 0.02 0.07 -0.04 -0.02 21 1 -0.01 -0.02 0.01 -0.07 -0.06 0.02 0.07 0.04 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1267.6679 1289.0140 1317.2340 Red. masses -- 7.3488 1.0896 2.0472 Frc consts -- 6.9579 1.0667 2.0929 IR Inten -- 296.3380 1.8979 7.0157 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.00 0.00 -0.01 -0.05 0.06 0.05 2 6 -0.04 0.01 0.04 0.02 0.00 0.01 0.05 0.02 -0.10 3 6 -0.04 -0.01 0.04 -0.02 0.00 -0.01 0.05 -0.02 -0.10 4 6 0.03 0.02 -0.01 0.00 0.00 0.01 -0.05 -0.06 0.05 5 1 -0.03 0.03 -0.02 -0.02 0.03 0.00 -0.09 0.14 0.09 6 1 0.10 -0.02 -0.08 0.00 -0.01 0.03 -0.04 -0.01 -0.01 7 1 0.10 0.02 -0.08 0.00 -0.01 -0.03 -0.04 0.01 -0.01 8 6 0.02 -0.03 -0.02 -0.05 0.00 -0.01 -0.01 0.12 0.08 9 1 -0.01 0.04 -0.03 0.07 -0.43 -0.15 0.08 -0.42 -0.30 10 1 -0.02 0.27 0.16 -0.04 0.48 0.21 0.05 -0.27 -0.19 11 6 0.02 0.03 -0.02 0.05 0.00 0.01 -0.01 -0.12 0.08 12 1 -0.01 -0.04 -0.03 -0.07 -0.43 0.16 0.08 0.42 -0.30 13 1 -0.02 -0.26 0.16 0.04 0.48 -0.21 0.05 0.28 -0.19 14 1 -0.03 -0.03 -0.02 0.02 0.04 0.00 -0.09 -0.14 0.09 15 6 0.29 -0.17 -0.28 0.00 0.00 0.00 0.02 -0.02 -0.04 16 8 -0.18 0.00 0.18 0.00 0.00 0.00 -0.01 0.00 0.02 17 6 0.29 0.17 -0.28 0.00 0.00 0.00 0.02 0.02 -0.04 18 6 -0.13 0.08 0.10 0.00 0.00 0.01 0.01 -0.03 0.02 19 6 -0.13 -0.08 0.10 0.00 0.00 -0.01 0.01 0.03 0.02 20 1 -0.15 0.21 0.21 0.01 -0.03 -0.02 -0.12 0.08 0.06 21 1 -0.15 -0.21 0.21 -0.01 -0.03 0.02 -0.12 -0.08 0.06 22 8 -0.03 0.08 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 23 8 -0.03 -0.08 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 43 44 45 A A A Frequencies -- 1342.3387 1369.9811 1405.9939 Red. masses -- 1.7266 1.3202 1.5948 Frc consts -- 1.8330 1.4599 1.8575 IR Inten -- 1.3385 1.0239 2.1907 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.03 0.02 0.01 -0.06 0.00 2 6 0.01 0.00 0.00 -0.02 0.01 0.03 0.04 0.04 -0.09 3 6 -0.01 0.00 0.00 0.02 0.01 -0.03 -0.04 0.04 0.09 4 6 -0.01 0.00 0.00 0.02 0.03 -0.02 -0.01 -0.06 0.00 5 1 -0.02 0.03 0.00 0.11 -0.24 -0.09 -0.20 0.38 0.15 6 1 0.00 0.00 0.02 -0.16 0.01 0.29 0.20 0.05 -0.30 7 1 0.00 0.00 -0.02 0.16 0.01 -0.29 -0.20 0.05 0.30 8 6 0.00 0.00 0.00 0.01 -0.08 -0.06 0.03 -0.05 -0.09 9 1 0.01 -0.04 -0.01 -0.06 0.34 0.23 -0.01 0.24 0.14 10 1 -0.01 0.03 0.02 -0.04 0.30 0.18 -0.05 0.19 0.11 11 6 0.00 0.00 0.00 -0.01 -0.08 0.06 -0.03 -0.05 0.09 12 1 -0.01 -0.04 0.01 0.06 0.34 -0.23 0.01 0.24 -0.14 13 1 0.01 0.03 -0.02 0.04 0.30 -0.18 0.05 0.19 -0.11 14 1 0.02 0.03 0.00 -0.11 -0.24 0.09 0.20 0.38 -0.15 15 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 0.58 0.26 0.00 0.01 0.00 0.02 0.00 0.01 21 1 0.23 0.58 -0.26 0.00 0.01 0.00 -0.02 0.00 -0.01 22 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1430.3633 1479.3109 1523.9913 Red. masses -- 2.9896 1.9496 1.1301 Frc consts -- 3.6038 2.5138 1.5464 IR Inten -- 19.7585 3.0444 8.9297 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.02 0.03 0.08 -0.04 -0.03 0.02 0.02 2 6 -0.01 0.06 0.07 -0.09 0.01 0.13 0.02 -0.01 -0.01 3 6 -0.01 -0.06 0.07 -0.09 -0.01 0.13 -0.02 -0.01 0.01 4 6 0.03 0.07 -0.02 0.03 -0.08 -0.04 0.03 0.02 -0.02 5 1 -0.07 0.10 0.02 0.18 -0.20 -0.16 0.02 -0.09 -0.02 6 1 0.03 -0.03 -0.27 0.30 -0.01 -0.44 0.02 -0.01 -0.03 7 1 0.03 0.03 -0.27 0.30 0.01 -0.44 -0.02 -0.01 0.03 8 6 -0.01 0.07 0.01 0.01 0.04 -0.02 0.01 0.04 -0.04 9 1 0.06 -0.20 -0.13 0.05 -0.15 -0.14 0.25 -0.22 0.38 10 1 0.02 -0.23 -0.16 0.00 -0.12 -0.09 -0.35 -0.23 0.23 11 6 -0.01 -0.07 0.01 0.01 -0.04 -0.02 -0.01 0.04 0.04 12 1 0.06 0.20 -0.13 0.05 0.15 -0.14 -0.25 -0.22 -0.38 13 1 0.02 0.23 -0.16 0.00 0.12 -0.09 0.35 -0.23 -0.23 14 1 -0.07 -0.10 0.02 0.18 0.20 -0.16 -0.02 -0.09 0.02 15 6 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.05 0.25 0.00 0.01 -0.08 -0.01 0.00 0.00 0.00 19 6 -0.05 -0.25 0.00 0.01 0.08 -0.01 0.00 0.00 0.00 20 1 0.32 -0.17 -0.22 -0.07 0.03 0.06 0.00 0.00 0.00 21 1 0.32 0.17 -0.22 -0.07 -0.03 0.06 0.00 0.00 0.00 22 8 0.02 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.02 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.6724 1557.5697 1589.5173 Red. masses -- 1.8642 1.6754 3.1835 Frc consts -- 2.5903 2.3947 4.7390 IR Inten -- 8.6164 0.7839 10.5129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.15 0.03 -0.04 0.13 0.03 -0.14 0.11 0.14 2 6 0.02 -0.05 -0.02 0.03 -0.05 -0.03 0.13 -0.08 -0.15 3 6 0.02 0.05 -0.02 0.03 0.05 -0.03 -0.13 -0.07 0.15 4 6 -0.04 -0.15 0.03 -0.04 -0.13 0.03 0.14 0.11 -0.14 5 1 0.12 -0.15 -0.08 0.10 -0.13 -0.06 0.09 -0.42 -0.04 6 1 0.06 0.05 -0.02 0.04 0.06 -0.02 0.13 -0.09 -0.23 7 1 0.06 -0.05 -0.02 0.04 -0.06 -0.02 -0.13 -0.09 0.23 8 6 -0.01 -0.05 0.04 0.01 0.00 -0.05 0.02 0.00 -0.02 9 1 -0.23 0.24 -0.31 0.21 -0.13 0.42 -0.09 0.04 -0.28 10 1 0.31 0.26 -0.18 -0.33 -0.15 0.25 0.15 0.10 -0.11 11 6 -0.01 0.05 0.04 0.01 0.00 -0.05 -0.02 0.00 0.02 12 1 -0.23 -0.24 -0.31 0.21 0.13 0.42 0.09 0.04 0.28 13 1 0.31 -0.26 -0.18 -0.32 0.15 0.25 -0.15 0.10 0.11 14 1 0.12 0.15 -0.08 0.10 0.13 -0.06 -0.09 -0.42 0.04 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 0.00 0.08 0.01 0.00 0.07 0.01 0.01 0.00 0.00 19 6 0.00 -0.08 0.01 0.00 -0.07 0.01 -0.01 0.00 0.00 20 1 0.04 -0.03 -0.08 0.02 -0.02 -0.06 -0.02 0.01 -0.01 21 1 0.04 0.03 -0.08 0.02 0.02 -0.06 0.02 0.01 0.00 22 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1846.7256 1905.0788 3035.2533 Red. masses -- 12.7120 12.5289 1.0748 Frc consts -- 25.5428 26.7910 5.8339 IR Inten -- 555.0939 253.5816 11.6363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.04 0.00 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 7 1 -0.04 0.00 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 9 1 0.01 0.02 0.03 -0.01 0.03 0.02 0.11 0.04 -0.02 10 1 -0.02 0.00 0.02 -0.01 0.02 0.01 -0.48 0.22 -0.45 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.04 12 1 -0.01 0.02 -0.03 -0.01 -0.03 0.02 -0.11 0.04 0.02 13 1 0.02 -0.01 -0.02 -0.01 -0.02 0.01 0.48 0.22 0.45 14 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.23 0.50 -0.17 0.21 0.53 -0.15 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 17 6 -0.23 0.50 0.17 0.21 -0.53 -0.15 0.00 0.00 0.00 18 6 0.03 -0.05 -0.03 -0.03 0.04 0.02 0.00 0.00 0.00 19 6 -0.03 -0.05 0.03 -0.03 -0.04 0.02 0.00 0.00 0.00 20 1 -0.04 0.11 0.05 0.06 -0.12 -0.03 0.00 0.00 0.00 21 1 0.04 0.11 -0.05 0.06 0.12 -0.03 0.00 0.00 0.00 22 8 -0.13 -0.34 0.09 -0.12 -0.33 0.08 0.00 0.00 0.00 23 8 0.13 -0.34 -0.09 -0.12 0.32 0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.4147 3102.2009 3115.4810 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8781 6.1822 6.2503 IR Inten -- 28.7426 3.3891 9.6845 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 7 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 8 6 -0.03 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 9 1 -0.17 -0.06 0.04 0.62 0.25 -0.21 0.60 0.24 -0.21 10 1 0.48 -0.21 0.44 0.06 -0.04 0.07 0.11 -0.06 0.12 11 6 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 12 1 -0.17 0.06 0.04 -0.61 0.25 0.21 0.60 -0.25 -0.21 13 1 0.47 0.21 0.44 -0.06 -0.04 -0.07 0.11 0.06 0.12 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.7096 3184.7947 3195.2668 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4397 6.5046 6.5730 IR Inten -- 1.0236 7.2420 15.7542 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 -0.02 -0.02 0.03 -0.01 -0.01 0.02 2 6 0.00 -0.02 0.00 0.00 0.04 0.00 0.01 -0.06 0.00 3 6 0.00 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.06 0.00 4 6 -0.03 0.03 0.04 -0.02 0.02 0.03 0.01 -0.01 -0.02 5 1 -0.32 -0.32 0.46 0.24 0.24 -0.35 0.15 0.14 -0.21 6 1 0.03 0.29 0.03 0.06 0.50 0.05 0.08 0.63 0.06 7 1 -0.03 0.29 -0.03 0.06 -0.50 0.05 -0.08 0.63 -0.06 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.02 0.01 -0.01 0.02 0.01 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 14 1 0.32 -0.32 -0.46 0.24 -0.24 -0.35 -0.15 0.14 0.21 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3201.7735 3266.1739 3279.3009 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6270 6.8491 6.9619 IR Inten -- 13.3654 1.4645 0.0039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.25 0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.06 -0.48 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.06 0.48 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.25 -0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.02 0.04 -0.05 -0.02 -0.04 0.05 19 6 0.00 0.00 0.00 -0.02 0.04 0.05 -0.02 0.04 0.05 20 1 0.00 0.00 0.00 -0.20 -0.42 0.53 0.20 0.42 -0.53 21 1 0.00 0.00 0.00 0.20 -0.42 -0.53 0.20 -0.42 -0.53 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.158082104.386072732.00047 X 1.00000 0.00001 0.00015 Y -0.00001 1.00000 0.00000 Z -0.00015 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04116 0.03170 Rotational constants (GHZ): 1.19586 0.85761 0.66059 1 imaginary frequencies ignored. Zero-point vibrational energy 475998.9 (Joules/Mol) 113.76646 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.45 156.96 195.25 232.54 261.29 (Kelvin) 321.40 342.23 523.99 585.44 596.09 759.58 804.53 852.28 865.22 902.98 1019.65 1054.04 1070.76 1100.68 1190.11 1206.01 1206.52 1257.12 1285.07 1291.81 1310.11 1376.96 1411.63 1418.12 1472.67 1477.13 1516.69 1537.87 1546.62 1603.31 1699.92 1707.33 1774.53 1823.89 1854.60 1895.20 1931.32 1971.09 2022.91 2057.97 2128.40 2192.68 2209.49 2240.99 2286.96 2657.02 2740.98 4367.05 4391.74 4463.37 4482.48 4566.25 4582.20 4597.27 4606.63 4699.29 4718.18 Zero-point correction= 0.181298 (Hartree/Particle) Thermal correction to Energy= 0.191650 Thermal correction to Enthalpy= 0.192594 Thermal correction to Gibbs Free Energy= 0.145045 Sum of electronic and zero-point Energies= -612.498013 Sum of electronic and thermal Energies= -612.487661 Sum of electronic and thermal Enthalpies= -612.486717 Sum of electronic and thermal Free Energies= -612.534266 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.805 100.075 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.485 34.844 28.097 Vibration 1 0.596 1.976 4.697 Vibration 2 0.606 1.942 3.285 Vibration 3 0.614 1.918 2.864 Vibration 4 0.622 1.889 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.932 Vibration 7 0.656 1.783 1.819 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192356D-66 -66.715894 -153.619023 Total V=0 0.473592D+17 16.675404 38.396537 Vib (Bot) 0.195332D-80 -80.709226 -185.839862 Vib (Bot) 1 0.388940D+01 0.589883 1.358255 Vib (Bot) 2 0.187773D+01 0.273634 0.630065 Vib (Bot) 3 0.150003D+01 0.176101 0.405488 Vib (Bot) 4 0.125021D+01 0.096983 0.223311 Vib (Bot) 5 0.110535D+01 0.043498 0.100158 Vib (Bot) 6 0.884230D+00 -0.053435 -0.123038 Vib (Bot) 7 0.825143D+00 -0.083471 -0.192199 Vib (Bot) 8 0.501875D+00 -0.299404 -0.689404 Vib (Bot) 9 0.435813D+00 -0.360700 -0.830542 Vib (Bot) 10 0.425655D+00 -0.370942 -0.854126 Vib (Bot) 11 0.303515D+00 -0.517820 -1.192325 Vib (Bot) 12 0.278169D+00 -0.555691 -1.279527 Vib (Bot) 13 0.254051D+00 -0.595080 -1.370222 Vib (Bot) 14 0.247955D+00 -0.605627 -1.394507 Vib (V=0) 0.480919D+03 2.682072 6.175698 Vib (V=0) 1 0.442141D+01 0.645561 1.486458 Vib (V=0) 2 0.244316D+01 0.387952 0.893293 Vib (V=0) 3 0.208117D+01 0.318308 0.732931 Vib (V=0) 4 0.184649D+01 0.266346 0.613284 Vib (V=0) 5 0.171317D+01 0.233801 0.538347 Vib (V=0) 6 0.151581D+01 0.180644 0.415948 Vib (V=0) 7 0.146481D+01 0.165782 0.381726 Vib (V=0) 8 0.120843D+01 0.082223 0.189325 Vib (V=0) 9 0.116327D+01 0.065682 0.151239 Vib (V=0) 10 0.115664D+01 0.063200 0.145523 Vib (V=0) 11 0.108491D+01 0.035394 0.081498 Vib (V=0) 12 0.107217D+01 0.030263 0.069684 Vib (V=0) 13 0.106084D+01 0.025650 0.059061 Vib (V=0) 14 0.105811D+01 0.024529 0.056480 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105443D+07 6.023017 13.868509 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038045 -0.000038313 0.000007843 2 6 -0.000018669 0.000015661 0.000029530 3 6 0.000032050 -0.000002415 0.000035277 4 6 -0.000008617 0.000005005 -0.000012034 5 1 0.000001651 0.000001489 -0.000005695 6 1 0.000011058 0.000002962 -0.000006838 7 1 -0.000006324 0.000001481 -0.000008608 8 6 -0.000015396 0.000011352 -0.000002801 9 1 -0.000003388 -0.000001017 0.000007617 10 1 0.000003488 -0.000004222 0.000001130 11 6 -0.000022561 0.000005617 -0.000012930 12 1 -0.000002589 0.000000640 0.000005165 13 1 0.000000595 0.000003594 -0.000002498 14 1 0.000000805 -0.000000391 -0.000004330 15 6 0.000006890 -0.000038215 0.000001257 16 8 -0.000045297 0.000027062 -0.000012185 17 6 -0.000029231 0.000042657 0.000004487 18 6 0.000011601 0.000010671 -0.000031471 19 6 0.000012159 0.000006830 -0.000022051 20 1 -0.000001753 -0.000002552 0.000006516 21 1 -0.000005283 -0.000003578 0.000006230 22 8 0.000005496 0.000021451 0.000009163 23 8 0.000035271 -0.000065770 0.000007227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065770 RMS 0.000018625 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075415 RMS 0.000009150 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02455 0.00152 0.00274 0.00494 0.01036 Eigenvalues --- 0.01330 0.01362 0.01476 0.01666 0.01679 Eigenvalues --- 0.02027 0.02284 0.02597 0.02789 0.03146 Eigenvalues --- 0.03371 0.03923 0.03995 0.04048 0.04302 Eigenvalues --- 0.04346 0.04576 0.04916 0.05188 0.05813 Eigenvalues --- 0.06217 0.07299 0.07361 0.08268 0.08859 Eigenvalues --- 0.09445 0.10768 0.11293 0.11883 0.11937 Eigenvalues --- 0.13454 0.14327 0.17468 0.19094 0.23431 Eigenvalues --- 0.24005 0.25085 0.25559 0.26363 0.27715 Eigenvalues --- 0.28981 0.32630 0.33004 0.33407 0.34282 Eigenvalues --- 0.34288 0.34508 0.35676 0.35821 0.35945 Eigenvalues --- 0.35994 0.37651 0.37710 0.40612 0.41708 Eigenvalues --- 0.44485 0.90738 0.91703 Eigenvectors required to have negative eigenvalues: R6 R10 D85 D83 D2 1 0.56501 0.56486 -0.14575 0.14560 -0.13618 D31 D37 D11 D5 D32 1 0.13617 -0.12924 0.12923 -0.12453 0.12452 Angle between quadratic step and forces= 85.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038707 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62923 0.00004 0.00000 0.00015 0.00015 2.62938 R2 2.65226 -0.00002 0.00000 -0.00013 -0.00013 2.65213 R3 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 R4 2.05500 0.00000 0.00000 0.00001 0.00001 2.05500 R5 2.86201 0.00001 0.00000 0.00003 0.00003 2.86204 R6 4.32854 0.00002 0.00000 0.00003 0.00003 4.32857 R7 2.62933 -0.00002 0.00000 0.00005 0.00005 2.62938 R8 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R9 2.86192 0.00003 0.00000 0.00013 0.00013 2.86205 R10 4.32967 0.00001 0.00000 -0.00114 -0.00114 4.32853 R11 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 R12 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R13 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R14 2.94490 0.00001 0.00000 0.00002 0.00002 2.94492 R15 2.06646 0.00000 0.00000 -0.00001 -0.00001 2.06646 R16 2.07479 0.00000 0.00000 -0.00001 -0.00001 2.07479 R17 2.64584 0.00003 0.00000 0.00010 0.00010 2.64594 R18 2.79564 0.00001 0.00000 0.00007 0.00007 2.79571 R19 2.27176 -0.00002 0.00000 -0.00004 -0.00004 2.27172 R20 2.64591 0.00000 0.00000 0.00003 0.00003 2.64595 R21 2.79576 0.00000 0.00000 -0.00005 -0.00005 2.79571 R22 2.27180 -0.00008 0.00000 -0.00008 -0.00008 2.27172 R23 2.64156 0.00000 0.00000 0.00010 0.00010 2.64165 R24 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R25 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 A1 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A2 2.09756 0.00000 0.00000 -0.00007 -0.00007 2.09749 A3 2.08820 0.00000 0.00000 0.00005 0.00005 2.08825 A4 2.08812 0.00001 0.00000 0.00005 0.00005 2.08817 A5 2.08261 0.00000 0.00000 0.00010 0.00010 2.08270 A6 1.65447 -0.00001 0.00000 -0.00010 -0.00010 1.65438 A7 2.02658 -0.00001 0.00000 -0.00006 -0.00006 2.02652 A8 1.71673 0.00000 0.00000 -0.00003 -0.00003 1.71670 A9 1.73078 0.00000 0.00000 -0.00007 -0.00007 1.73071 A10 2.08823 -0.00001 0.00000 -0.00006 -0.00006 2.08817 A11 2.08282 0.00000 0.00000 -0.00013 -0.00013 2.08269 A12 1.65414 0.00000 0.00000 0.00023 0.00023 1.65437 A13 2.02647 0.00000 0.00000 0.00005 0.00005 2.02652 A14 1.71681 0.00000 0.00000 -0.00012 -0.00012 1.71669 A15 1.73053 0.00000 0.00000 0.00020 0.00020 1.73073 A16 2.06958 0.00000 0.00000 -0.00005 -0.00005 2.06954 A17 2.08821 0.00000 0.00000 0.00004 0.00004 2.08825 A18 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A19 1.93406 0.00000 0.00000 0.00002 0.00002 1.93408 A20 1.85778 0.00000 0.00000 -0.00006 -0.00006 1.85773 A21 1.96957 0.00001 0.00000 0.00000 0.00000 1.96957 A22 1.83986 0.00000 0.00000 0.00001 0.00001 1.83987 A23 1.94926 0.00000 0.00000 -0.00001 -0.00001 1.94925 A24 1.90614 0.00000 0.00000 0.00004 0.00004 1.90618 A25 1.96964 -0.00001 0.00000 -0.00008 -0.00008 1.96956 A26 1.93405 0.00001 0.00000 0.00003 0.00003 1.93408 A27 1.85770 0.00000 0.00000 0.00003 0.00003 1.85774 A28 1.94920 0.00001 0.00000 0.00005 0.00005 1.94925 A29 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A30 1.83993 0.00000 0.00000 -0.00005 -0.00005 1.83987 A31 1.88591 0.00000 0.00000 0.00003 0.00003 1.88594 A32 2.12039 0.00000 0.00000 0.00002 0.00002 2.12041 A33 2.27669 -0.00001 0.00000 -0.00005 -0.00005 2.27664 A34 1.89925 -0.00002 0.00000 -0.00006 -0.00006 1.89919 A35 1.88589 0.00002 0.00000 0.00005 0.00005 1.88594 A36 2.12045 -0.00001 0.00000 -0.00004 -0.00004 2.12041 A37 2.27665 -0.00001 0.00000 -0.00001 -0.00001 2.27664 A38 1.73314 0.00000 0.00000 -0.00011 -0.00011 1.73303 A39 1.86702 0.00000 0.00000 -0.00015 -0.00015 1.86687 A40 1.58843 0.00000 0.00000 0.00012 0.00012 1.58855 A41 1.87251 0.00000 0.00000 0.00002 0.00002 1.87252 A42 2.08124 0.00000 0.00000 0.00005 0.00005 2.08129 A43 2.20584 0.00000 0.00000 -0.00001 -0.00001 2.20583 A44 1.73283 0.00000 0.00000 0.00018 0.00018 1.73301 A45 1.86670 0.00000 0.00000 0.00018 0.00018 1.86687 A46 1.58857 -0.00001 0.00000 -0.00001 -0.00001 1.58856 A47 1.87257 0.00000 0.00000 -0.00005 -0.00005 1.87252 A48 2.08138 0.00000 0.00000 -0.00009 -0.00009 2.08129 A49 2.20587 0.00000 0.00000 -0.00004 -0.00004 2.20583 D1 -2.97031 0.00000 0.00000 0.00023 0.00023 -2.97008 D2 0.62116 0.00000 0.00000 0.00003 0.00003 0.62120 D3 -1.18219 0.00000 0.00000 0.00015 0.00015 -1.18204 D4 -0.08109 0.00000 0.00000 0.00017 0.00017 -0.08091 D5 -2.77280 0.00000 0.00000 -0.00002 -0.00002 -2.77282 D6 1.70703 0.00000 0.00000 0.00010 0.00010 1.70713 D7 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D8 2.89062 0.00000 0.00000 -0.00009 -0.00009 2.89053 D9 -2.89053 0.00000 0.00000 -0.00001 -0.00001 -2.89054 D10 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D11 -0.58838 0.00001 0.00000 0.00048 0.00048 -0.58790 D12 -2.78910 0.00000 0.00000 0.00045 0.00045 -2.78865 D13 1.50222 0.00001 0.00000 0.00048 0.00048 1.50270 D14 2.98768 0.00000 0.00000 0.00026 0.00026 2.98794 D15 0.78696 0.00000 0.00000 0.00023 0.00023 0.78719 D16 -1.20490 0.00000 0.00000 0.00026 0.00026 -1.20464 D17 1.17129 0.00000 0.00000 0.00035 0.00035 1.17163 D18 -1.02944 0.00000 0.00000 0.00032 0.00032 -1.02912 D19 -3.02130 0.00000 0.00000 0.00035 0.00035 -3.02095 D20 2.95909 0.00000 0.00000 0.00033 0.00033 2.95942 D21 1.01486 0.00000 0.00000 0.00040 0.00040 1.01526 D22 -1.23197 0.00000 0.00000 0.00040 0.00040 -1.23157 D23 -1.21352 0.00000 0.00000 0.00036 0.00036 -1.21316 D24 3.12544 0.00000 0.00000 0.00043 0.00043 3.12586 D25 0.87861 0.00000 0.00000 0.00043 0.00043 0.87903 D26 0.85152 -0.00001 0.00000 0.00027 0.00027 0.85179 D27 -1.09271 -0.00001 0.00000 0.00034 0.00034 -1.09237 D28 2.94365 0.00000 0.00000 0.00034 0.00034 2.94398 D29 2.97004 0.00000 0.00000 0.00005 0.00005 2.97009 D30 0.08087 0.00000 0.00000 0.00005 0.00005 0.08092 D31 -0.62092 0.00000 0.00000 -0.00028 -0.00028 -0.62120 D32 2.77310 0.00000 0.00000 -0.00028 -0.00028 2.77282 D33 1.18200 0.00000 0.00000 0.00006 0.00006 1.18206 D34 -1.70717 0.00000 0.00000 0.00006 0.00006 -1.70711 D35 2.78794 0.00000 0.00000 0.00076 0.00076 2.78870 D36 -1.50342 0.00000 0.00000 0.00075 0.00075 -1.50266 D37 0.58717 0.00000 0.00000 0.00076 0.00076 0.58794 D38 -0.78757 0.00000 0.00000 0.00042 0.00042 -0.78715 D39 1.20426 0.00000 0.00000 0.00041 0.00041 1.20467 D40 -2.98834 0.00000 0.00000 0.00042 0.00042 -2.98791 D41 1.02876 0.00000 0.00000 0.00040 0.00040 1.02916 D42 3.02059 0.00000 0.00000 0.00040 0.00040 3.02099 D43 -1.17201 0.00000 0.00000 0.00041 0.00041 -1.17160 D44 -2.95979 0.00000 0.00000 0.00034 0.00034 -2.95945 D45 -1.01571 0.00000 0.00000 0.00041 0.00041 -1.01529 D46 1.23113 0.00000 0.00000 0.00041 0.00041 1.23154 D47 1.21277 0.00000 0.00000 0.00037 0.00037 1.21314 D48 -3.12634 0.00000 0.00000 0.00044 0.00044 -3.12589 D49 -0.87950 0.00000 0.00000 0.00044 0.00044 -0.87906 D50 -0.85212 0.00000 0.00000 0.00030 0.00030 -0.85182 D51 1.09196 0.00000 0.00000 0.00037 0.00037 1.09233 D52 -2.94438 0.00000 0.00000 0.00037 0.00037 -2.94401 D53 0.00077 0.00000 0.00000 -0.00080 -0.00080 -0.00003 D54 2.19335 0.00000 0.00000 -0.00079 -0.00079 2.19256 D55 -2.06168 0.00000 0.00000 -0.00081 -0.00081 -2.06249 D56 -2.19181 0.00000 0.00000 -0.00082 -0.00082 -2.19263 D57 0.00077 0.00000 0.00000 -0.00081 -0.00081 -0.00004 D58 2.02892 0.00000 0.00000 -0.00083 -0.00083 2.02809 D59 2.06327 0.00000 0.00000 -0.00085 -0.00085 2.06243 D60 -2.02733 0.00000 0.00000 -0.00083 -0.00083 -2.02817 D61 0.00082 0.00000 0.00000 -0.00085 -0.00085 -0.00004 D62 0.12224 0.00000 0.00000 0.00008 0.00008 0.12233 D63 -3.03861 0.00000 0.00000 0.00009 0.00009 -3.03852 D64 1.86500 0.00000 0.00000 0.00023 0.00023 1.86523 D65 -0.07443 0.00000 0.00000 -0.00002 -0.00002 -0.07445 D66 -2.73495 0.00000 0.00000 0.00031 0.00031 -2.73464 D67 -1.25501 0.00000 0.00000 0.00022 0.00022 -1.25479 D68 3.08874 0.00000 0.00000 -0.00002 -0.00002 3.08872 D69 0.42822 0.00000 0.00000 0.00030 0.00030 0.42852 D70 -0.12221 0.00000 0.00000 -0.00012 -0.00012 -0.12233 D71 3.03867 0.00000 0.00000 -0.00015 -0.00015 3.03852 D72 -1.86555 0.00000 0.00000 0.00032 0.00032 -1.86523 D73 0.07434 0.00000 0.00000 0.00011 0.00011 0.07445 D74 2.73442 0.00000 0.00000 0.00022 0.00022 2.73464 D75 1.25444 0.00000 0.00000 0.00035 0.00035 1.25479 D76 -3.08886 0.00000 0.00000 0.00015 0.00015 -3.08871 D77 -0.42878 0.00000 0.00000 0.00026 0.00026 -0.42852 D78 0.00051 -0.00001 0.00000 -0.00049 -0.00049 0.00002 D79 1.84629 0.00000 0.00000 -0.00023 -0.00023 1.84606 D80 -1.82062 0.00000 0.00000 -0.00061 -0.00061 -1.82123 D81 -1.84573 0.00000 0.00000 -0.00031 -0.00031 -1.84604 D82 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D83 2.61633 0.00000 0.00000 -0.00043 -0.00043 2.61590 D84 1.82170 -0.00001 0.00000 -0.00045 -0.00045 1.82125 D85 -2.61570 0.00000 0.00000 -0.00020 -0.00020 -2.61590 D86 0.00057 0.00000 0.00000 -0.00057 -0.00057 0.00000 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001392 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-1.771717D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4035 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,11) 1.5145 -DE/DX = 0.0 ! ! R6 R(2,18) 2.2906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3914 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0875 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5145 -DE/DX = 0.0 ! ! R10 R(3,19) 2.2912 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0877 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0935 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0979 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5584 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0935 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0979 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4001 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4794 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2022 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4002 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4794 -DE/DX = 0.0 ! ! R22 R(17,23) 1.2022 -DE/DX = -0.0001 ! ! R23 R(18,19) 1.3979 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0801 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5757 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1812 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.6449 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.6403 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.3245 -DE/DX = 0.0 ! ! A6 A(1,2,18) 94.7944 -DE/DX = 0.0 ! ! A7 A(7,2,11) 116.1144 -DE/DX = 0.0 ! ! A8 A(7,2,18) 98.3611 -DE/DX = 0.0 ! ! A9 A(11,2,18) 99.1662 -DE/DX = 0.0 ! ! A10 A(4,3,6) 119.6465 -DE/DX = 0.0 ! ! A11 A(4,3,8) 119.337 -DE/DX = 0.0 ! ! A12 A(4,3,19) 94.7753 -DE/DX = 0.0 ! ! A13 A(6,3,8) 116.1082 -DE/DX = 0.0 ! ! A14 A(6,3,19) 98.366 -DE/DX = 0.0 ! ! A15 A(8,3,19) 99.1522 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5785 -DE/DX = 0.0 ! ! A17 A(1,4,14) 119.6457 -DE/DX = 0.0 ! ! A18 A(3,4,14) 120.1769 -DE/DX = 0.0 ! ! A19 A(3,8,9) 110.8135 -DE/DX = 0.0 ! ! A20 A(3,8,10) 106.4432 -DE/DX = 0.0 ! ! A21 A(3,8,11) 112.8481 -DE/DX = 0.0 ! ! A22 A(9,8,10) 105.4162 -DE/DX = 0.0 ! ! A23 A(9,8,11) 111.6846 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.214 -DE/DX = 0.0 ! ! A25 A(2,11,8) 112.8523 -DE/DX = 0.0 ! ! A26 A(2,11,12) 110.813 -DE/DX = 0.0 ! ! A27 A(2,11,13) 106.4386 -DE/DX = 0.0 ! ! A28 A(8,11,12) 111.6808 -DE/DX = 0.0 ! ! A29 A(8,11,13) 109.2148 -DE/DX = 0.0 ! ! A30 A(12,11,13) 105.42 -DE/DX = 0.0 ! ! A31 A(16,15,19) 108.0548 -DE/DX = 0.0 ! ! A32 A(16,15,22) 121.4892 -DE/DX = 0.0 ! ! A33 A(19,15,22) 130.4446 -DE/DX = 0.0 ! ! A34 A(15,16,17) 108.8188 -DE/DX = 0.0 ! ! A35 A(16,17,18) 108.0534 -DE/DX = 0.0 ! ! A36 A(16,17,23) 121.4928 -DE/DX = 0.0 ! ! A37 A(18,17,23) 130.4425 -DE/DX = 0.0 ! ! A38 A(2,18,17) 99.3017 -DE/DX = 0.0 ! ! A39 A(2,18,19) 106.9724 -DE/DX = 0.0 ! ! A40 A(2,18,20) 91.0102 -DE/DX = 0.0 ! ! A41 A(17,18,19) 107.2866 -DE/DX = 0.0 ! ! A42 A(17,18,20) 119.2461 -DE/DX = 0.0 ! ! A43 A(19,18,20) 126.3852 -DE/DX = 0.0 ! ! A44 A(3,19,15) 99.2838 -DE/DX = 0.0 ! ! A45 A(3,19,18) 106.9539 -DE/DX = 0.0 ! ! A46 A(3,19,21) 91.0182 -DE/DX = 0.0 ! ! A47 A(15,19,18) 107.2906 -DE/DX = 0.0 ! ! A48 A(15,19,21) 119.2541 -DE/DX = 0.0 ! ! A49 A(18,19,21) 126.3873 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -170.1863 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) 35.5901 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) -67.7346 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) -4.6459 -DE/DX = 0.0 ! ! D5 D(5,1,2,11) -158.8696 -DE/DX = 0.0 ! ! D6 D(5,1,2,18) 97.8058 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0045 -DE/DX = 0.0 ! ! D8 D(2,1,4,14) 165.6203 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.6152 -DE/DX = 0.0 ! ! D10 D(5,1,4,14) 0.0006 -DE/DX = 0.0 ! ! D11 D(1,2,11,8) -33.7114 -DE/DX = 0.0 ! ! D12 D(1,2,11,12) -159.8038 -DE/DX = 0.0 ! ! D13 D(1,2,11,13) 86.071 -DE/DX = 0.0 ! ! D14 D(7,2,11,8) 171.1816 -DE/DX = 0.0 ! ! D15 D(7,2,11,12) 45.0893 -DE/DX = 0.0 ! ! D16 D(7,2,11,13) -69.0359 -DE/DX = 0.0 ! ! D17 D(18,2,11,8) 67.1098 -DE/DX = 0.0 ! ! D18 D(18,2,11,12) -58.9825 -DE/DX = 0.0 ! ! D19 D(18,2,11,13) -173.1077 -DE/DX = 0.0 ! ! D20 D(1,2,18,17) 169.5431 -DE/DX = 0.0 ! ! D21 D(1,2,18,19) 58.1471 -DE/DX = 0.0 ! ! D22 D(1,2,18,20) -70.5867 -DE/DX = 0.0 ! ! D23 D(7,2,18,17) -69.5297 -DE/DX = 0.0 ! ! D24 D(7,2,18,19) 179.0743 -DE/DX = 0.0 ! ! D25 D(7,2,18,20) 50.3405 -DE/DX = 0.0 ! ! D26 D(11,2,18,17) 48.7882 -DE/DX = 0.0 ! ! D27 D(11,2,18,19) -62.6078 -DE/DX = 0.0 ! ! D28 D(11,2,18,20) 168.6584 -DE/DX = 0.0 ! ! D29 D(6,3,4,1) 170.1708 -DE/DX = 0.0 ! ! D30 D(6,3,4,14) 4.6337 -DE/DX = 0.0 ! ! D31 D(8,3,4,1) -35.5761 -DE/DX = 0.0 ! ! D32 D(8,3,4,14) 158.8868 -DE/DX = 0.0 ! ! D33 D(19,3,4,1) 67.7236 -DE/DX = 0.0 ! ! D34 D(19,3,4,14) -97.8136 -DE/DX = 0.0 ! ! D35 D(4,3,8,9) 159.7371 -DE/DX = 0.0 ! ! D36 D(4,3,8,10) -86.1393 -DE/DX = 0.0 ! ! D37 D(4,3,8,11) 33.6426 -DE/DX = 0.0 ! ! D38 D(6,3,8,9) -45.1246 -DE/DX = 0.0 ! ! D39 D(6,3,8,10) 68.9989 -DE/DX = 0.0 ! ! D40 D(6,3,8,11) -171.2191 -DE/DX = 0.0 ! ! D41 D(19,3,8,9) 58.9434 -DE/DX = 0.0 ! ! D42 D(19,3,8,10) 173.0669 -DE/DX = 0.0 ! ! D43 D(19,3,8,11) -67.1511 -DE/DX = 0.0 ! ! D44 D(4,3,19,15) -169.5834 -DE/DX = 0.0 ! ! D45 D(4,3,19,18) -58.1956 -DE/DX = 0.0 ! ! D46 D(4,3,19,21) 70.5387 -DE/DX = 0.0 ! ! D47 D(6,3,19,15) 69.4863 -DE/DX = 0.0 ! ! D48 D(6,3,19,18) -179.1259 -DE/DX = 0.0 ! ! D49 D(6,3,19,21) -50.3916 -DE/DX = 0.0 ! ! D50 D(8,3,19,15) -48.8229 -DE/DX = 0.0 ! ! D51 D(8,3,19,18) 62.5649 -DE/DX = 0.0 ! ! D52 D(8,3,19,21) -168.7008 -DE/DX = 0.0 ! ! D53 D(3,8,11,2) 0.0443 -DE/DX = 0.0 ! ! D54 D(3,8,11,12) 125.6698 -DE/DX = 0.0 ! ! D55 D(3,8,11,13) -118.1257 -DE/DX = 0.0 ! ! D56 D(9,8,11,2) -125.5815 -DE/DX = 0.0 ! ! D57 D(9,8,11,12) 0.044 -DE/DX = 0.0 ! ! D58 D(9,8,11,13) 116.2484 -DE/DX = 0.0 ! ! D59 D(10,8,11,2) 118.2169 -DE/DX = 0.0 ! ! D60 D(10,8,11,12) -116.1576 -DE/DX = 0.0 ! ! D61 D(10,8,11,13) 0.0469 -DE/DX = 0.0 ! ! D62 D(19,15,16,17) 7.004 -DE/DX = 0.0 ! ! D63 D(22,15,16,17) -174.0994 -DE/DX = 0.0 ! ! D64 D(16,15,19,3) 106.8567 -DE/DX = 0.0 ! ! D65 D(16,15,19,18) -4.2644 -DE/DX = 0.0 ! ! D66 D(16,15,19,21) -156.7012 -DE/DX = 0.0 ! ! D67 D(22,15,19,3) -71.9069 -DE/DX = 0.0 ! ! D68 D(22,15,19,18) 176.972 -DE/DX = 0.0 ! ! D69 D(22,15,19,21) 24.5352 -DE/DX = 0.0 ! ! D70 D(15,16,17,18) -7.0021 -DE/DX = 0.0 ! ! D71 D(15,16,17,23) 174.1029 -DE/DX = 0.0 ! ! D72 D(16,17,18,2) -106.8879 -DE/DX = 0.0 ! ! D73 D(16,17,18,19) 4.2593 -DE/DX = 0.0 ! ! D74 D(16,17,18,20) 156.6708 -DE/DX = 0.0 ! ! D75 D(23,17,18,2) 71.8741 -DE/DX = 0.0 ! ! D76 D(23,17,18,19) -176.9787 -DE/DX = 0.0 ! ! D77 D(23,17,18,20) -24.5673 -DE/DX = 0.0 ! ! D78 D(2,18,19,3) 0.029 -DE/DX = 0.0 ! ! D79 D(2,18,19,15) 105.7845 -DE/DX = 0.0 ! ! D80 D(2,18,19,21) -104.3141 -DE/DX = 0.0 ! ! D81 D(17,18,19,3) -105.7525 -DE/DX = 0.0 ! ! D82 D(17,18,19,15) 0.003 -DE/DX = 0.0 ! ! D83 D(17,18,19,21) 149.9044 -DE/DX = 0.0 ! ! D84 D(20,18,19,3) 104.3758 -DE/DX = 0.0 ! ! D85 D(20,18,19,15) -149.8687 -DE/DX = 0.0 ! ! 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LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 26 minutes 28.4 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 14:58:39 2013.