Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/Rego/Gau-875.inp" -scrdir="/Users/yf1411/Documents/Physical/Rego/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 899. 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: EM64M-G09RevD.01 24-Apr-2013 13-Feb-2014 ****************************************** %chk=endo.chk --------------------------------------------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.61186 -0.4165 -0.21518 C 0.63823 1.10493 0.02511 H 1.59044 -0.84893 0.02501 H 0.44567 -0.61781 -1.28734 H 1.12632 1.31717 0.99179 H 1.25594 1.59249 -0.73842 C -0.75267 1.69788 0.05148 H -0.87868 2.74516 -0.2143 C -1.79678 0.96428 0.47161 H -2.79157 1.39945 0.53825 C -1.61713 -0.43602 0.87146 H -2.42944 -0.93384 1.39655 C -0.48494 -1.09533 0.57426 H -0.36324 -2.14245 0.84272 O -1.98995 0.9082 3.16549 C -1.18381 -0.22833 3.12633 C -1.3259 1.95702 2.53136 O -1.51277 -1.2771 3.60092 O -1.79433 3.05336 2.42194 C 0.06976 0.14838 2.41535 H 0.89271 -0.52658 2.22823 C -0.01339 1.42721 2.06718 H 0.72786 2.00884 1.53795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5405 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0965 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1035 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5123 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.1035 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0965 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.5122 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0878 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3434 calculate D2E/DX2 analytically ! ! R10 R(7,22) 2.164 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0879 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4673 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.3434 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0878 calculate D2E/DX2 analytically ! ! R16 R(13,20) 2.29 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.394 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.394 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.1972 calculate D2E/DX2 analytically ! ! R20 R(16,20) 1.4896 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.1972 calculate D2E/DX2 analytically ! ! R22 R(17,22) 1.4896 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0807 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.328 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.8794 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.53 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 111.9812 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 105.9797 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 110.8488 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 108.4261 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 109.5214 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 109.8877 calculate D2E/DX2 analytically ! ! A9 A(1,2,7) 111.9757 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 105.9805 calculate D2E/DX2 analytically ! ! A11 A(5,2,7) 108.4288 calculate D2E/DX2 analytically ! ! A12 A(6,2,7) 110.8512 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 118.6708 calculate D2E/DX2 analytically ! ! A14 A(2,7,9) 120.4092 calculate D2E/DX2 analytically ! ! A15 A(2,7,22) 69.6951 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 120.8033 calculate D2E/DX2 analytically ! ! A17 A(8,7,22) 112.804 calculate D2E/DX2 analytically ! ! A18 A(9,7,22) 84.6011 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 120.7582 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 120.7428 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 118.4918 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.4788 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 120.7467 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 120.7634 calculate D2E/DX2 analytically ! ! A25 A(1,13,11) 120.4249 calculate D2E/DX2 analytically ! ! A26 A(1,13,14) 118.67 calculate D2E/DX2 analytically ! ! A27 A(1,13,20) 90.0128 calculate D2E/DX2 analytically ! ! A28 A(11,13,14) 120.8031 calculate D2E/DX2 analytically ! ! A29 A(11,13,20) 76.0985 calculate D2E/DX2 analytically ! ! A30 A(14,13,20) 107.294 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.9767 calculate D2E/DX2 analytically ! ! A32 A(15,16,18) 122.9693 calculate D2E/DX2 analytically ! ! A33 A(15,16,20) 107.0914 calculate D2E/DX2 analytically ! ! A34 A(18,16,20) 129.9392 calculate D2E/DX2 analytically ! ! A35 A(15,17,19) 122.9693 calculate D2E/DX2 analytically ! ! A36 A(15,17,22) 107.0914 calculate D2E/DX2 analytically ! ! A37 A(19,17,22) 129.9393 calculate D2E/DX2 analytically ! ! A38 A(13,20,16) 92.4382 calculate D2E/DX2 analytically ! ! A39 A(13,20,21) 72.905 calculate D2E/DX2 analytically ! ! A40 A(13,20,22) 107.2807 calculate D2E/DX2 analytically ! ! A41 A(16,20,21) 124.441 calculate D2E/DX2 analytically ! ! A42 A(16,20,22) 108.4202 calculate D2E/DX2 analytically ! ! A43 A(21,20,22) 127.1388 calculate D2E/DX2 analytically ! ! A44 A(7,22,17) 86.8334 calculate D2E/DX2 analytically ! ! A45 A(7,22,20) 112.709 calculate D2E/DX2 analytically ! ! A46 A(7,22,23) 73.1924 calculate D2E/DX2 analytically ! ! A47 A(17,22,20) 108.4202 calculate D2E/DX2 analytically ! ! A48 A(17,22,23) 124.441 calculate D2E/DX2 analytically ! ! A49 A(20,22,23) 127.1388 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -45.2137 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 70.819 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,7) -165.5287 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) -161.2456 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) -45.2129 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,7) 78.4394 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,5) 78.4334 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,6) -165.5339 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,7) -41.8816 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,11) 29.7373 calculate D2E/DX2 analytically ! ! D11 D(2,1,13,14) -153.9046 calculate D2E/DX2 analytically ! ! D12 D(2,1,13,20) -44.0926 calculate D2E/DX2 analytically ! ! D13 D(3,1,13,11) 152.8382 calculate D2E/DX2 analytically ! ! D14 D(3,1,13,14) -30.8037 calculate D2E/DX2 analytically ! ! D15 D(3,1,13,20) 79.0083 calculate D2E/DX2 analytically ! ! D16 D(4,1,13,11) -91.2245 calculate D2E/DX2 analytically ! ! D17 D(4,1,13,14) 85.1335 calculate D2E/DX2 analytically ! ! D18 D(4,1,13,20) -165.0544 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) -153.9829 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,9) 29.912 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,22) 100.4313 calculate D2E/DX2 analytically ! ! D22 D(5,2,7,8) 85.0676 calculate D2E/DX2 analytically ! ! D23 D(5,2,7,9) -91.0375 calculate D2E/DX2 analytically ! ! D24 D(5,2,7,22) -20.5182 calculate D2E/DX2 analytically ! ! D25 D(6,2,7,8) -30.8734 calculate D2E/DX2 analytically ! ! D26 D(6,2,7,9) 153.0214 calculate D2E/DX2 analytically ! ! D27 D(6,2,7,22) -136.4593 calculate D2E/DX2 analytically ! ! D28 D(2,7,9,10) 177.0424 calculate D2E/DX2 analytically ! ! D29 D(2,7,9,11) -1.97 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,10) 1.021 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,11) -177.9913 calculate D2E/DX2 analytically ! ! D32 D(22,7,9,10) 114.4056 calculate D2E/DX2 analytically ! ! D33 D(22,7,9,11) -64.6068 calculate D2E/DX2 analytically ! ! D34 D(2,7,22,17) -178.6058 calculate D2E/DX2 analytically ! ! D35 D(2,7,22,20) -69.9484 calculate D2E/DX2 analytically ! ! D36 D(2,7,22,23) 53.9196 calculate D2E/DX2 analytically ! ! D37 D(8,7,22,17) 67.8552 calculate D2E/DX2 analytically ! ! D38 D(8,7,22,20) 176.5126 calculate D2E/DX2 analytically ! ! D39 D(8,7,22,23) -59.6195 calculate D2E/DX2 analytically ! ! D40 D(9,7,22,17) -53.3601 calculate D2E/DX2 analytically ! ! D41 D(9,7,22,20) 55.2974 calculate D2E/DX2 analytically ! ! D42 D(9,7,22,23) 179.1653 calculate D2E/DX2 analytically ! ! D43 D(7,9,11,12) 167.4544 calculate D2E/DX2 analytically ! ! D44 D(7,9,11,13) -13.7436 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,12) -11.58 calculate D2E/DX2 analytically ! ! D46 D(10,9,11,13) 167.222 calculate D2E/DX2 analytically ! ! D47 D(9,11,13,1) -1.7874 calculate D2E/DX2 analytically ! ! D48 D(9,11,13,14) -178.0671 calculate D2E/DX2 analytically ! ! D49 D(9,11,13,20) 79.8703 calculate D2E/DX2 analytically ! ! D50 D(12,11,13,1) 176.9871 calculate D2E/DX2 analytically ! ! D51 D(12,11,13,14) 0.7074 calculate D2E/DX2 analytically ! ! D52 D(12,11,13,20) -101.3552 calculate D2E/DX2 analytically ! ! D53 D(1,13,20,16) 166.8828 calculate D2E/DX2 analytically ! ! D54 D(1,13,20,21) -67.7272 calculate D2E/DX2 analytically ! ! D55 D(1,13,20,22) 56.7334 calculate D2E/DX2 analytically ! ! D56 D(11,13,20,16) 45.4409 calculate D2E/DX2 analytically ! ! D57 D(11,13,20,21) 170.8309 calculate D2E/DX2 analytically ! ! D58 D(11,13,20,22) -64.7084 calculate D2E/DX2 analytically ! ! D59 D(14,13,20,16) -72.9484 calculate D2E/DX2 analytically ! ! D60 D(14,13,20,21) 52.4417 calculate D2E/DX2 analytically ! ! D61 D(14,13,20,22) 176.9023 calculate D2E/DX2 analytically ! ! D62 D(17,15,16,18) 180.0 calculate D2E/DX2 analytically ! ! D63 D(17,15,16,20) 0.0 calculate D2E/DX2 analytically ! ! D64 D(16,15,17,19) 179.9999 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,22) 0.0 calculate D2E/DX2 analytically ! ! D66 D(15,16,20,13) -109.1207 calculate D2E/DX2 analytically ! ! D67 D(15,16,20,21) 180.0 calculate D2E/DX2 analytically ! ! D68 D(15,16,20,22) 0.0 calculate D2E/DX2 analytically ! ! D69 D(18,16,20,13) 70.8793 calculate D2E/DX2 analytically ! ! D70 D(18,16,20,21) 0.0 calculate D2E/DX2 analytically ! ! D71 D(18,16,20,22) -180.0 calculate D2E/DX2 analytically ! ! D72 D(15,17,22,7) 112.8982 calculate D2E/DX2 analytically ! ! D73 D(15,17,22,20) 0.0 calculate D2E/DX2 analytically ! ! D74 D(15,17,22,23) -180.0 calculate D2E/DX2 analytically ! ! D75 D(19,17,22,7) -67.1018 calculate D2E/DX2 analytically ! ! D76 D(19,17,22,20) -179.9999 calculate D2E/DX2 analytically ! ! D77 D(19,17,22,23) 0.0001 calculate D2E/DX2 analytically ! ! D78 D(13,20,22,7) 4.2861 calculate D2E/DX2 analytically ! ! D79 D(13,20,22,17) 98.6598 calculate D2E/DX2 analytically ! ! D80 D(13,20,22,23) -81.3401 calculate D2E/DX2 analytically ! ! D81 D(16,20,22,7) -94.3738 calculate D2E/DX2 analytically ! ! D82 D(16,20,22,17) 0.0 calculate D2E/DX2 analytically ! ! D83 D(16,20,22,23) 180.0 calculate D2E/DX2 analytically ! ! D84 D(21,20,22,7) 85.6262 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,17) 180.0 calculate D2E/DX2 analytically ! ! D86 D(21,20,22,23) 0.0 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 0.611864 -0.416504 -0.215178 2 6 0 0.638233 1.104932 0.025112 3 1 0 1.590437 -0.848926 0.025006 4 1 0 0.445671 -0.617814 -1.287344 5 1 0 1.126321 1.317174 0.991789 6 1 0 1.255936 1.592492 -0.738424 7 6 0 -0.752668 1.697876 0.051480 8 1 0 -0.878683 2.745165 -0.214303 9 6 0 -1.796778 0.964276 0.471611 10 1 0 -2.791566 1.399453 0.538251 11 6 0 -1.617126 -0.436017 0.871461 12 1 0 -2.429439 -0.933837 1.396552 13 6 0 -0.484943 -1.095325 0.574259 14 1 0 -0.363237 -2.142451 0.842721 15 8 0 -1.989951 0.908202 3.165493 16 6 0 -1.183812 -0.228331 3.126332 17 6 0 -1.325900 1.957018 2.531362 18 8 0 -1.512767 -1.277096 3.600924 19 8 0 -1.794327 3.053357 2.421940 20 6 0 0.069756 0.148380 2.415347 21 1 0 0.892706 -0.526581 2.228232 22 6 0 -0.013391 1.427206 2.067182 23 1 0 0.727857 2.008842 1.537954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540520 0.000000 3 H 1.096487 2.173535 0.000000 4 H 1.103488 2.174276 1.756749 0.000000 5 H 2.174184 1.103513 2.417036 3.066253 0.000000 6 H 2.173633 1.096476 2.579776 2.417291 1.756769 7 C 2.530545 1.512245 3.460787 2.931021 2.135349 8 H 3.495409 2.246935 4.367072 3.770273 2.741141 9 C 2.860033 2.479602 3.867866 3.259679 2.989921 10 H 3.930482 3.480457 4.951826 4.228695 3.944909 11 C 2.479831 2.859629 3.342969 2.991425 3.258015 12 H 3.480637 3.930400 4.248265 3.945812 4.227803 13 C 1.512281 2.530656 2.160924 2.135328 2.930982 14 H 2.246968 3.495272 2.481674 2.741538 3.769617 15 O 4.466903 4.099762 5.076351 5.299881 3.821439 16 C 3.798098 3.836014 4.207115 4.720958 3.504507 17 C 4.114854 3.296234 4.760270 4.934647 2.965312 18 O 4.451663 4.804923 4.753987 5.307099 4.527980 19 O 4.978362 3.931729 5.694712 5.679250 3.686441 20 C 2.744565 2.636547 3.003468 3.799775 2.123423 21 H 2.461959 2.753240 2.333440 3.545059 2.232219 22 C 2.999897 2.167608 3.453046 3.955464 1.570834 23 H 2.994867 1.764589 3.346624 3.867979 0.967199 6 7 8 9 10 6 H 0.000000 7 C 2.160913 0.000000 8 H 2.481926 1.087812 0.000000 9 C 3.343337 1.343445 2.117767 0.000000 10 H 4.248463 2.117335 2.456908 1.087852 0.000000 11 C 3.867954 2.444004 3.441525 1.467302 2.204379 12 H 4.952015 3.398043 4.305201 2.204226 2.512381 13 C 3.460948 2.854285 3.940333 2.444055 3.397900 14 H 4.367098 3.940283 5.027104 3.441586 4.305179 15 O 5.122948 3.442605 4.004043 2.701381 2.790397 16 C 4.919767 3.653884 4.482702 2.974152 3.454376 17 C 4.182135 2.558430 2.891341 2.334489 2.536050 18 O 5.893233 4.693267 5.580017 3.859664 4.263708 19 O 4.628837 2.922579 2.807697 2.857980 2.697809 20 C 3.665891 2.943669 3.815479 2.815625 3.643602 21 H 3.663804 3.520470 4.450631 3.541426 4.487706 22 C 3.083818 2.163989 2.773250 2.437339 3.171223 23 H 2.373628 2.120910 2.488684 2.932915 3.709057 11 12 13 14 15 11 C 0.000000 12 H 1.087841 0.000000 13 C 1.343449 2.117383 0.000000 14 H 2.117778 2.456963 1.087822 0.000000 15 O 2.684866 2.591410 3.604672 4.165087 0.000000 16 C 2.305502 2.245321 2.784452 3.090644 1.393951 17 C 2.926893 3.295852 3.722131 4.536946 1.393951 18 O 2.858019 2.411922 3.201587 3.110939 2.278778 19 O 3.822449 4.165634 4.726519 5.615904 2.278778 20 C 2.360228 2.907768 2.290000 2.812213 2.320009 21 H 2.854521 3.448797 2.226435 2.471451 3.353620 22 C 2.733737 3.444062 2.968896 3.790007 2.320009 23 H 3.452607 4.318319 3.469214 4.348226 3.353621 16 17 18 19 20 16 C 0.000000 17 C 2.269345 0.000000 18 O 1.197229 3.411506 0.000000 19 O 3.411506 1.197229 4.496899 0.000000 20 C 1.489578 2.287463 2.437612 3.451629 0.000000 21 H 2.281987 3.344004 2.869470 4.480360 1.080662 22 C 2.287463 1.489578 3.451629 2.437612 1.327979 23 H 3.344004 2.281987 4.480360 2.869470 2.159684 21 22 23 21 H 0.000000 22 C 2.159684 0.000000 23 H 2.632874 1.080663 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 2.439270 0.641344 -0.191304 2 6 0 1.987098 -0.780509 -0.574813 3 1 0 2.810740 1.166664 -1.079184 4 1 0 3.292754 0.581633 0.505609 5 1 0 1.384773 -0.739336 -1.498527 6 1 0 2.861156 -1.398711 -0.811683 7 6 0 1.152982 -1.421420 0.511633 8 1 0 1.131528 -2.506785 0.581340 9 6 0 0.393374 -0.664888 1.321262 10 1 0 -0.245376 -1.123057 2.073262 11 6 0 0.390271 0.797124 1.196823 12 1 0 -0.380345 1.360489 1.718522 13 6 0 1.332131 1.427002 0.475014 14 1 0 1.349101 2.512605 0.407677 15 8 0 -1.965344 0.000096 0.184730 16 6 0 -1.324650 1.136570 -0.306228 17 6 0 -1.273763 -1.131376 -0.244906 18 8 0 -1.710915 2.248304 -0.086675 19 8 0 -1.610078 -2.245822 0.034841 20 6 0 -0.151416 0.670542 -1.096914 21 1 0 0.542686 1.325248 -1.604274 22 6 0 -0.121638 -0.656618 -1.061030 23 1 0 0.601725 -1.306003 -1.533129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2756674 1.0554186 0.7394896 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 855.9940036396 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= 8.54D-04 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. 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) = -612.486740613 A.U. after 16 cycles NFock= 16 Conv=0.34D-08 -V/T= 2.0068 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. 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= 1.63D-01 1.13D-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= 5.83D-03 1.35D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.00D-05 1.62D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.33D-07 4.71D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.72D-10 1.57D-06. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.83D-13 5.09D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.70D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 400 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 -- -19.20592 -19.14590 -19.13993 -10.32945 -10.32029 Alpha occ. eigenvalues -- -10.23305 -10.22360 -10.21924 -10.21161 -10.21116 Alpha occ. eigenvalues -- -10.20850 -10.20104 -10.20069 -1.13023 -1.06107 Alpha occ. eigenvalues -- -1.02431 -0.90789 -0.82239 -0.79656 -0.78128 Alpha occ. eigenvalues -- -0.68447 -0.67740 -0.62496 -0.61708 -0.60501 Alpha occ. eigenvalues -- -0.54850 -0.51674 -0.50569 -0.49582 -0.48201 Alpha occ. eigenvalues -- -0.45820 -0.45404 -0.45303 -0.43970 -0.43137 Alpha occ. eigenvalues -- -0.41974 -0.40359 -0.40159 -0.36817 -0.35604 Alpha occ. eigenvalues -- -0.35004 -0.32237 -0.31836 -0.29364 -0.27327 Alpha occ. eigenvalues -- -0.25375 -0.23145 Alpha virt. eigenvalues -- -0.06828 -0.05464 0.02182 0.04425 0.06630 Alpha virt. eigenvalues -- 0.09384 0.10549 0.11577 0.12201 0.13822 Alpha virt. eigenvalues -- 0.14398 0.15391 0.16779 0.17677 0.17802 Alpha virt. eigenvalues -- 0.20298 0.21014 0.22522 0.23316 0.24668 Alpha virt. eigenvalues -- 0.30474 0.31769 0.32548 0.34441 0.37912 Alpha virt. eigenvalues -- 0.42386 0.43145 0.45049 0.45870 0.47098 Alpha virt. eigenvalues -- 0.49884 0.50905 0.52556 0.54376 0.56666 Alpha virt. eigenvalues -- 0.57772 0.58163 0.61740 0.62445 0.62852 Alpha virt. eigenvalues -- 0.64707 0.65482 0.66718 0.67770 0.68392 Alpha virt. eigenvalues -- 0.70738 0.72698 0.74167 0.76393 0.76626 Alpha virt. eigenvalues -- 0.78239 0.79374 0.81074 0.82071 0.82783 Alpha virt. eigenvalues -- 0.83488 0.84301 0.85151 0.86867 0.87548 Alpha virt. eigenvalues -- 0.89788 0.91191 0.92202 0.94630 0.95538 Alpha virt. eigenvalues -- 0.96589 0.98722 1.00780 1.01711 1.04430 Alpha virt. eigenvalues -- 1.06847 1.08142 1.09331 1.11484 1.12988 Alpha virt. eigenvalues -- 1.15101 1.15736 1.17455 1.25485 1.29273 Alpha virt. eigenvalues -- 1.31167 1.33244 1.36003 1.37837 1.38151 Alpha virt. eigenvalues -- 1.41691 1.44768 1.47204 1.49934 1.52895 Alpha virt. eigenvalues -- 1.55006 1.59405 1.61249 1.64247 1.68073 Alpha virt. eigenvalues -- 1.70928 1.73987 1.74823 1.75728 1.77690 Alpha virt. eigenvalues -- 1.78554 1.81343 1.81985 1.83997 1.84722 Alpha virt. eigenvalues -- 1.88072 1.89441 1.91382 1.93893 1.95477 Alpha virt. eigenvalues -- 1.96086 1.98532 2.00613 2.02339 2.03929 Alpha virt. eigenvalues -- 2.05682 2.08336 2.08559 2.13661 2.15659 Alpha virt. eigenvalues -- 2.20348 2.22488 2.23123 2.25829 2.26364 Alpha virt. eigenvalues -- 2.27646 2.30457 2.32028 2.37461 2.38241 Alpha virt. eigenvalues -- 2.39044 2.45516 2.49037 2.50997 2.54560 Alpha virt. eigenvalues -- 2.54948 2.55665 2.58915 2.64570 2.64807 Alpha virt. eigenvalues -- 2.65749 2.69875 2.71494 2.74659 2.79544 Alpha virt. eigenvalues -- 2.80669 2.83958 2.85025 2.92874 2.97254 Alpha virt. eigenvalues -- 3.02434 3.08961 3.15513 3.17566 3.24647 Alpha virt. eigenvalues -- 4.17389 4.18734 4.26145 4.27604 4.37634 Alpha virt. eigenvalues -- 4.39697 4.44572 4.50980 4.53938 4.60795 Alpha virt. eigenvalues -- 4.66907 4.80184 4.95070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.044112 0.342471 0.369051 0.362498 -0.041779 -0.021342 2 C 0.342471 5.372845 -0.036952 -0.030179 0.484298 0.339754 3 H 0.369051 -0.036952 0.575424 -0.031741 -0.006675 0.000240 4 H 0.362498 -0.030179 -0.031741 0.566380 0.006139 -0.008688 5 H -0.041779 0.484298 -0.006675 0.006139 0.735377 -0.049100 6 H -0.021342 0.339754 0.000240 -0.008688 -0.049100 0.606466 7 C -0.031765 0.357582 0.004084 0.000118 -0.068845 -0.033635 8 H 0.003462 -0.045417 -0.000111 0.000016 0.003306 -0.004326 9 C -0.022900 -0.041425 0.000448 0.002120 -0.004887 0.003809 10 H -0.000094 0.005732 0.000007 0.000023 -0.000166 -0.000140 11 C -0.044673 -0.025655 0.003449 -0.004663 0.006683 0.000209 12 H 0.005268 -0.000049 -0.000101 -0.000225 -0.000009 0.000006 13 C 0.367481 -0.027597 -0.032615 -0.036434 0.000730 0.003872 14 H -0.044497 0.003841 -0.003743 0.001619 -0.000014 -0.000115 15 O 0.000039 -0.000375 0.000003 -0.000002 -0.000502 0.000003 16 C 0.001687 -0.000649 0.000140 -0.000079 -0.001525 -0.000004 17 C 0.000242 0.004664 -0.000017 0.000055 0.015213 -0.000444 18 O 0.000084 0.000018 0.000004 -0.000002 -0.000014 0.000000 19 O -0.000015 0.000281 0.000000 0.000000 0.000146 -0.000011 20 C -0.012653 -0.022761 -0.002624 0.001372 -0.013081 0.002341 21 H -0.001937 -0.001244 0.003049 0.000430 0.004358 -0.000292 22 C 0.004037 -0.213607 0.000419 -0.000405 -0.188952 0.010439 23 H 0.005278 -0.133541 -0.000050 -0.000365 -0.062787 0.011844 7 8 9 10 11 12 1 C -0.031765 0.003462 -0.022900 -0.000094 -0.044673 0.005268 2 C 0.357582 -0.045417 -0.041425 0.005732 -0.025655 -0.000049 3 H 0.004084 -0.000111 0.000448 0.000007 0.003449 -0.000101 4 H 0.000118 0.000016 0.002120 0.000023 -0.004663 -0.000225 5 H -0.068845 0.003306 -0.004887 -0.000166 0.006683 -0.000009 6 H -0.033635 -0.004326 0.003809 -0.000140 0.000209 0.000006 7 C 5.080857 0.369557 0.597122 -0.046976 -0.026877 0.005688 8 H 0.369557 0.530118 -0.032578 -0.006313 0.004880 -0.000123 9 C 0.597122 -0.032578 4.972730 0.371783 0.469011 -0.041158 10 H -0.046976 -0.006313 0.371783 0.534264 -0.041939 -0.004293 11 C -0.026877 0.004880 0.469011 -0.041939 5.051308 0.364943 12 H 0.005688 -0.000123 -0.041158 -0.004293 0.364943 0.519637 13 C -0.027914 -0.000074 -0.027775 0.005259 0.593837 -0.047078 14 H -0.000051 0.000011 0.004958 -0.000127 -0.035011 -0.006077 15 O -0.003023 0.000075 0.001917 -0.001397 -0.003763 -0.005776 16 C 0.004062 0.000004 -0.007462 -0.000818 -0.013876 0.011311 17 C -0.026385 0.000912 -0.029678 0.002323 -0.004478 0.000060 18 O 0.000023 0.000000 0.000891 -0.000020 -0.022011 0.004018 19 O -0.009468 0.003716 -0.017338 0.001555 0.000466 0.000014 20 C -0.044905 0.001191 -0.053331 0.001606 -0.023635 -0.004110 21 H 0.000615 -0.000023 0.001141 0.000000 -0.009970 -0.000168 22 C 0.011304 -0.005655 -0.015472 -0.000629 -0.067943 0.000976 23 H -0.000377 -0.000008 -0.001574 -0.000390 0.003103 -0.000008 13 14 15 16 17 18 1 C 0.367481 -0.044497 0.000039 0.001687 0.000242 0.000084 2 C -0.027597 0.003841 -0.000375 -0.000649 0.004664 0.000018 3 H -0.032615 -0.003743 0.000003 0.000140 -0.000017 0.000004 4 H -0.036434 0.001619 -0.000002 -0.000079 0.000055 -0.000002 5 H 0.000730 -0.000014 -0.000502 -0.001525 0.015213 -0.000014 6 H 0.003872 -0.000115 0.000003 -0.000004 -0.000444 0.000000 7 C -0.027914 -0.000051 -0.003023 0.004062 -0.026385 0.000023 8 H -0.000074 0.000011 0.000075 0.000004 0.000912 0.000000 9 C -0.027775 0.004958 0.001917 -0.007462 -0.029678 0.000891 10 H 0.005259 -0.000127 -0.001397 -0.000818 0.002323 -0.000020 11 C 0.593837 -0.035011 -0.003763 -0.013876 -0.004478 -0.022011 12 H -0.047078 -0.006077 -0.005776 0.011311 0.000060 0.004018 13 C 5.026778 0.365725 0.000552 -0.026346 0.001189 -0.002931 14 H 0.365725 0.540617 0.000041 0.000089 -0.000012 0.002352 15 O 0.000552 0.000041 8.422417 0.194204 0.182971 -0.062709 16 C -0.026346 0.000089 0.194204 4.378301 -0.030102 0.596765 17 C 0.001189 -0.000012 0.182971 -0.030102 4.423461 -0.000345 18 O -0.002931 0.002352 -0.062709 0.596765 -0.000345 8.021378 19 O -0.000009 0.000000 -0.062719 -0.000028 0.603790 -0.000028 20 C -0.006439 -0.005226 -0.097297 0.309186 -0.020577 -0.074880 21 H 0.000702 -0.000209 0.002260 -0.023557 0.004827 -0.000342 22 C -0.035736 0.001173 -0.103252 -0.010324 0.282038 0.004602 23 H 0.001318 -0.000034 0.002511 0.004482 -0.021459 -0.000044 19 20 21 22 23 1 C -0.000015 -0.012653 -0.001937 0.004037 0.005278 2 C 0.000281 -0.022761 -0.001244 -0.213607 -0.133541 3 H 0.000000 -0.002624 0.003049 0.000419 -0.000050 4 H 0.000000 0.001372 0.000430 -0.000405 -0.000365 5 H 0.000146 -0.013081 0.004358 -0.188952 -0.062787 6 H -0.000011 0.002341 -0.000292 0.010439 0.011844 7 C -0.009468 -0.044905 0.000615 0.011304 -0.000377 8 H 0.003716 0.001191 -0.000023 -0.005655 -0.000008 9 C -0.017338 -0.053331 0.001141 -0.015472 -0.001574 10 H 0.001555 0.001606 0.000000 -0.000629 -0.000390 11 C 0.000466 -0.023635 -0.009970 -0.067943 0.003103 12 H 0.000014 -0.004110 -0.000168 0.000976 -0.000008 13 C -0.000009 -0.006439 0.000702 -0.035736 0.001318 14 H 0.000000 -0.005226 -0.000209 0.001173 -0.000034 15 O -0.062719 -0.097297 0.002260 -0.103252 0.002511 16 C -0.000028 0.309186 -0.023557 -0.010324 0.004482 17 C 0.603790 -0.020577 0.004827 0.282038 -0.021459 18 O -0.000028 -0.074880 -0.000342 0.004602 -0.000044 19 O 8.023038 0.005072 -0.000043 -0.075861 -0.000620 20 C 0.005072 5.530047 0.360816 0.429767 -0.054606 21 H -0.000043 0.360816 0.533874 -0.043149 -0.003054 22 C -0.075861 0.429767 -0.043149 5.839263 0.434501 23 H -0.000620 -0.054606 -0.003054 0.434501 0.600834 Mulliken charges: 1 1 C -0.284054 2 C -0.332035 3 H 0.158313 4 H 0.172014 5 H 0.182085 6 H 0.139116 7 C -0.110791 8 H 0.177379 9 C -0.130353 10 H 0.180751 11 C -0.173396 12 H 0.197254 13 C -0.096495 14 H 0.174690 15 O -0.466180 16 C 0.614539 17 C 0.611754 18 O -0.466809 19 O -0.471938 20 C -0.205272 21 H 0.171917 22 C -0.257533 23 H 0.215047 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046272 2 C -0.010835 7 C 0.066588 9 C 0.050398 11 C 0.023858 13 C 0.078195 15 O -0.466180 16 C 0.614539 17 C 0.611754 18 O -0.466809 19 O -0.471938 20 C -0.033355 22 C -0.042487 APT charges: 1 1 C -1.076240 2 C -0.931495 3 H 0.511676 4 H 0.572193 5 H 0.149725 6 H 0.577788 7 C -0.377977 8 H 0.584427 9 C -0.588303 10 H 0.503036 11 C -0.609024 12 H 0.456231 13 C -0.328148 14 H 0.573239 15 O -0.181512 16 C -0.362544 17 C -0.370817 18 O 0.335771 19 O 0.309045 20 C -0.400958 21 H 0.464210 22 C -0.294206 23 H 0.483883 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007629 2 C -0.203983 7 C 0.206450 9 C -0.085266 11 C -0.152793 13 C 0.245091 15 O -0.181512 16 C -0.362544 17 C -0.370817 18 O 0.335771 19 O 0.309045 20 C 0.063252 22 C 0.189677 Electronic spatial extent (au): = 1696.0807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5878 Y= 0.2487 Z= -0.7944 Tot= 5.6494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.5684 YY= -81.4279 ZZ= -71.9250 XY= 0.5795 XZ= -1.5256 YZ= 0.1229 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9280 YY= -3.7875 ZZ= 5.7154 XY= 0.5795 XZ= -1.5256 YZ= 0.1229 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.6221 YYY= 0.7447 ZZZ= 1.8821 XYY= 27.1153 XXY= 1.3739 XXZ= -5.9585 XZZ= -8.1378 YZZ= -0.6927 YYZ= 0.7563 XYZ= -0.8689 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1036.7722 YYYY= -838.9407 ZZZZ= -345.5750 XXXY= 7.3657 XXXZ= 5.1042 YYYX= 1.1451 YYYZ= 0.0264 ZZZX= -18.6364 ZZZY= -4.4071 XXYY= -335.7483 XXZZ= -226.8022 YYZZ= -178.9235 XXYZ= 1.0061 YYXZ= -4.3168 ZZXY= -0.1214 N-N= 8.559940036396D+02 E-N=-3.139775274884D+03 KE= 6.083272561640D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 179.646 0.300 230.197 -11.571 -1.889 139.564 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 -0.000329815 0.000104008 -0.010748303 2 6 0.041728621 -0.028675274 -0.075600263 3 1 -0.000316614 -0.000071042 -0.000848776 4 1 -0.001122064 -0.002502981 0.001208556 5 1 0.048482217 -0.049161225 -0.095195347 6 1 -0.001968556 -0.002350121 -0.009347419 7 6 0.009081857 0.000165116 -0.011283778 8 1 0.000061810 -0.000495861 0.002997646 9 6 -0.028998483 -0.040128295 -0.033899785 10 1 0.001799969 -0.001816498 -0.000637779 11 6 -0.042513244 0.007494667 -0.045164443 12 1 0.000190911 0.000454900 -0.009000888 13 6 0.005511995 -0.003947429 -0.017422720 14 1 -0.000638088 0.000420014 0.000992925 15 8 -0.008737497 -0.004074035 0.002958119 16 6 0.023545281 0.006848045 0.015865595 17 6 0.026628889 0.007712532 0.027117844 18 8 -0.003946639 -0.005747566 0.009085589 19 8 -0.007649085 0.008614504 0.006015006 20 6 0.014054039 -0.010805574 0.041034661 21 1 -0.000534713 -0.001367718 0.012390970 22 6 -0.035988198 0.066986066 0.105238152 23 1 -0.038342593 0.052343770 0.084244438 ------------------------------------------------------------------- Cartesian Forces: Max 0.105238152 RMS 0.030352952 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.160160857 RMS 0.032206835 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 --- -0.05475 -0.03034 -0.00864 0.00223 0.00547 Eigenvalues --- 0.00786 0.01208 0.01475 0.01588 0.01718 Eigenvalues --- 0.01822 0.02141 0.02182 0.02768 0.02884 Eigenvalues --- 0.03067 0.03749 0.03938 0.04151 0.04354 Eigenvalues --- 0.04878 0.05181 0.05336 0.05611 0.06938 Eigenvalues --- 0.07427 0.08281 0.09141 0.10770 0.10996 Eigenvalues --- 0.11268 0.12292 0.13245 0.13997 0.14396 Eigenvalues --- 0.16538 0.18900 0.21544 0.22624 0.24232 Eigenvalues --- 0.24748 0.25305 0.26700 0.27554 0.28256 Eigenvalues --- 0.29468 0.31937 0.32564 0.33110 0.33465 Eigenvalues --- 0.33693 0.35236 0.35918 0.35963 0.35995 Eigenvalues --- 0.37418 0.37931 0.51149 0.52534 0.53699 Eigenvalues --- 0.93269 0.94200 1.20064 Eigenvectors required to have negative eigenvalues: R10 D24 A46 R5 A11 1 -0.57861 0.22984 -0.21553 0.20866 0.18124 D80 A7 R7 D12 D83 1 0.17575 -0.17094 0.15987 0.14256 0.13987 RFO step: Lambda0=2.493333542D-02 Lambda=-1.74296701D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.06260444 RMS(Int)= 0.00282915 Iteration 2 RMS(Cart)= 0.00285529 RMS(Int)= 0.00102476 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00102473 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91116 -0.02973 0.00000 -0.04026 -0.04043 2.87073 R2 2.07206 -0.00044 0.00000 -0.00020 -0.00020 2.07186 R3 2.08529 -0.00055 0.00000 -0.00084 -0.00084 2.08445 R4 2.85780 0.03412 0.00000 0.01686 0.01609 2.87389 R5 2.08534 -0.07140 0.00000 -0.01030 -0.01030 2.07504 R6 2.07204 0.00435 0.00000 0.00011 0.00011 2.07215 R7 2.85773 0.08218 0.00000 0.04636 0.04822 2.90594 R8 2.05567 -0.00122 0.00000 -0.00509 -0.00509 2.05057 R9 2.53874 0.02306 0.00000 0.02348 0.02446 2.56321 R10 4.08935 0.16016 0.00000 -0.06260 -0.06411 4.02524 R11 2.05574 -0.00241 0.00000 -0.00032 -0.00032 2.05542 R12 2.77280 -0.04039 0.00000 -0.04539 -0.04522 2.72758 R13 2.05572 -0.00470 0.00000 -0.00082 -0.00082 2.05490 R14 2.53875 -0.00258 0.00000 0.01298 0.01225 2.55100 R15 2.05569 -0.00023 0.00000 -0.00004 -0.00004 2.05564 R16 4.32747 0.12221 0.00000 0.15913 0.16009 4.48756 R17 2.63419 0.00913 0.00000 0.00597 0.00595 2.64014 R18 2.63419 0.01352 0.00000 0.00095 0.00095 2.63514 R19 2.26243 0.00972 0.00000 0.00391 0.00391 2.26634 R20 2.81489 -0.00418 0.00000 -0.01653 -0.01656 2.79834 R21 2.26243 0.01033 0.00000 0.00186 0.00186 2.26429 R22 2.81489 0.00043 0.00000 0.00514 0.00517 2.82007 R23 2.04216 -0.00170 0.00000 -0.00106 -0.00106 2.04110 R24 2.50952 0.05131 0.00000 0.04020 0.03942 2.54893 R25 2.04216 -0.03938 0.00000 0.02896 0.02896 2.07112 A1 1.91776 -0.02761 0.00000 -0.03331 -0.03261 1.88515 A2 1.91166 0.02242 0.00000 0.06317 0.06298 1.97464 A3 1.95444 0.01170 0.00000 -0.04802 -0.04948 1.90496 A4 1.84970 0.00186 0.00000 0.00398 0.00415 1.85385 A5 1.93468 0.02303 0.00000 0.01116 0.00925 1.94393 A6 1.89239 -0.03174 0.00000 0.00784 0.00915 1.90155 A7 1.91151 -0.04999 0.00000 -0.11249 -0.11227 1.79924 A8 1.91790 0.02680 0.00000 0.01349 0.01277 1.93067 A9 1.95435 -0.02922 0.00000 0.04381 0.04379 1.99814 A10 1.84971 -0.01697 0.00000 0.03377 0.03326 1.88297 A11 1.89244 0.05695 0.00000 0.02204 0.02305 1.91549 A12 1.93472 0.01249 0.00000 -0.00344 -0.00468 1.93003 A13 2.07120 -0.00369 0.00000 0.02093 0.02188 2.09308 A14 2.10154 0.01785 0.00000 -0.03948 -0.04385 2.05769 A15 1.21641 0.12315 0.00000 0.04323 0.04730 1.26371 A16 2.10842 -0.01097 0.00000 0.02240 0.02399 2.13241 A17 1.96880 -0.03112 0.00000 -0.09237 -0.09380 1.87500 A18 1.47657 -0.03917 0.00000 0.07743 0.08078 1.55735 A19 2.10763 -0.00338 0.00000 -0.00399 -0.00487 2.10276 A20 2.10736 0.00829 0.00000 0.00483 0.00401 2.11137 A21 2.06807 -0.00488 0.00000 -0.00193 -0.00267 2.06540 A22 2.06785 0.00614 0.00000 -0.00276 -0.00221 2.06563 A23 2.10743 -0.01353 0.00000 0.01235 0.01077 2.11820 A24 2.10772 0.00737 0.00000 -0.00900 -0.00842 2.09930 A25 2.10181 0.01743 0.00000 -0.00444 -0.00672 2.09509 A26 2.07118 -0.01711 0.00000 0.00252 0.00298 2.07417 A27 1.57102 0.08546 0.00000 0.03963 0.03993 1.61095 A28 2.10841 -0.00254 0.00000 -0.00122 -0.00086 2.10755 A29 1.32817 -0.03171 0.00000 0.00939 0.01028 1.33845 A30 1.87263 -0.01610 0.00000 -0.00293 -0.00385 1.86878 A31 1.90200 0.00989 0.00000 0.00693 0.00677 1.90877 A32 2.14622 -0.00429 0.00000 -0.00988 -0.00981 2.13641 A33 1.86910 0.00008 0.00000 0.00393 0.00379 1.87289 A34 2.26787 0.00421 0.00000 0.00595 0.00602 2.27389 A35 2.14622 -0.00555 0.00000 -0.00362 -0.00365 2.14257 A36 1.86910 -0.00378 0.00000 -0.00323 -0.00334 1.86576 A37 2.26787 0.00932 0.00000 0.00685 0.00682 2.27469 A38 1.61335 0.01115 0.00000 0.01978 0.01968 1.63303 A39 1.27243 0.00010 0.00000 -0.00729 -0.00702 1.26542 A40 1.87240 0.00849 0.00000 0.00667 0.00641 1.87881 A41 2.17190 0.00006 0.00000 -0.00142 -0.00141 2.17050 A42 1.89229 -0.00363 0.00000 -0.00289 -0.00274 1.88955 A43 2.21899 0.00357 0.00000 0.00431 0.00397 2.22296 A44 1.51553 0.05317 0.00000 0.02269 0.02345 1.53897 A45 1.96714 -0.05604 0.00000 -0.02263 -0.02432 1.94282 A46 1.27745 0.01267 0.00000 0.03786 0.03811 1.31556 A47 1.89229 -0.00256 0.00000 -0.00473 -0.00473 1.88756 A48 2.17190 -0.00714 0.00000 0.02267 0.02189 2.19380 A49 2.21899 0.00970 0.00000 -0.01794 -0.01797 2.20102 D1 -0.78913 0.03169 0.00000 -0.02037 -0.02146 -0.81059 D2 1.23602 -0.00227 0.00000 -0.03667 -0.03754 1.19848 D3 -2.88902 0.01270 0.00000 -0.00051 -0.00112 -2.89014 D4 -2.81427 0.03232 0.00000 -0.04250 -0.04322 -2.85748 D5 -0.78911 -0.00164 0.00000 -0.05881 -0.05929 -0.84841 D6 1.36903 0.01333 0.00000 -0.02264 -0.02287 1.34615 D7 1.36892 0.04952 0.00000 -0.06393 -0.06345 1.30547 D8 -2.88911 0.01556 0.00000 -0.08024 -0.07953 -2.96864 D9 -0.73097 0.03054 0.00000 -0.04407 -0.04311 -0.77408 D10 0.51901 0.04380 0.00000 0.11119 0.11019 0.62921 D11 -2.68614 0.00400 0.00000 0.05504 0.05353 -2.63261 D12 -0.76956 0.03168 0.00000 0.07519 0.07341 -0.69615 D13 2.66753 0.03325 0.00000 0.04171 0.04159 2.70912 D14 -0.53763 -0.00656 0.00000 -0.01443 -0.01507 -0.55270 D15 1.37896 0.02113 0.00000 0.00572 0.00480 1.38376 D16 -1.59217 0.02970 0.00000 0.05730 0.05738 -1.53479 D17 1.48586 -0.01011 0.00000 0.00116 0.00072 1.48658 D18 -2.88074 0.01758 0.00000 0.02130 0.02059 -2.86015 D19 -2.68751 -0.01286 0.00000 -0.00322 -0.00308 -2.69059 D20 0.52206 -0.06565 0.00000 -0.06837 -0.06719 0.45487 D21 1.75286 -0.03473 0.00000 0.08898 0.08791 1.84077 D22 1.48471 0.02984 0.00000 0.09490 0.09492 1.57963 D23 -1.58890 -0.02296 0.00000 0.02975 0.03081 -1.55809 D24 -0.35811 0.00797 0.00000 0.18710 0.18592 -0.17219 D25 -0.53884 0.01000 0.00000 0.04319 0.04315 -0.49570 D26 2.67073 -0.04279 0.00000 -0.02196 -0.02096 2.64976 D27 -2.38166 -0.01187 0.00000 0.13539 0.13414 -2.24752 D28 3.08997 0.05748 0.00000 0.05667 0.05483 -3.13839 D29 -0.03438 0.05543 0.00000 0.13215 0.13091 0.09652 D30 0.01782 0.00323 0.00000 -0.00975 -0.01065 0.00717 D31 -3.10653 0.00118 0.00000 0.06573 0.06543 -3.04111 D32 1.99675 -0.05886 0.00000 -0.06765 -0.06605 1.93070 D33 -1.12760 -0.06091 0.00000 0.00783 0.01003 -1.11758 D34 -3.11726 0.02297 0.00000 0.05081 0.04913 -3.06813 D35 -1.22083 0.03803 0.00000 0.05339 0.05146 -1.16937 D36 0.94107 0.05704 0.00000 0.04717 0.04508 0.98615 D37 1.18430 -0.01643 0.00000 -0.00558 -0.00564 1.17865 D38 3.08073 -0.00137 0.00000 -0.00300 -0.00332 3.07741 D39 -1.04056 0.01763 0.00000 -0.00922 -0.00970 -1.05025 D40 -0.93131 0.01708 0.00000 -0.05040 -0.04801 -0.97931 D41 0.96512 0.03214 0.00000 -0.04782 -0.04568 0.91944 D42 3.12702 0.05114 0.00000 -0.05404 -0.05206 3.07496 D43 2.92263 0.00283 0.00000 -0.07712 -0.07854 2.84409 D44 -0.23987 0.00163 0.00000 -0.04510 -0.04630 -0.28617 D45 -0.20211 0.00081 0.00000 -0.00330 -0.00403 -0.20614 D46 2.91857 -0.00038 0.00000 0.02873 0.02821 2.94678 D47 -0.03120 -0.04163 0.00000 -0.08190 -0.08317 -0.11437 D48 -3.10786 -0.00046 0.00000 -0.02468 -0.02555 -3.13340 D49 1.39400 0.03572 0.00000 -0.02663 -0.02687 1.36713 D50 3.08901 -0.04288 0.00000 -0.04906 -0.05024 3.03877 D51 0.01235 -0.00170 0.00000 0.00816 0.00739 0.01973 D52 -1.76898 0.03448 0.00000 0.00621 0.00606 -1.76292 D53 2.91265 -0.00349 0.00000 -0.01198 -0.01284 2.89982 D54 -1.18206 -0.00731 0.00000 -0.01913 -0.02001 -1.20207 D55 0.99019 -0.00487 0.00000 -0.01684 -0.01801 0.97217 D56 0.79309 -0.00165 0.00000 0.00556 0.00616 0.79925 D57 2.98156 -0.00547 0.00000 -0.00159 -0.00101 2.98055 D58 -1.12938 -0.00303 0.00000 0.00070 0.00099 -1.12839 D59 -1.27319 0.00619 0.00000 0.00445 0.00438 -1.26881 D60 0.91528 0.00237 0.00000 -0.00271 -0.00279 0.91249 D61 3.08753 0.00481 0.00000 -0.00041 -0.00079 3.08674 D62 3.14159 -0.00849 0.00000 -0.01567 -0.01553 3.12606 D63 0.00000 -0.00289 0.00000 -0.01694 -0.01690 -0.01690 D64 3.14159 -0.00148 0.00000 0.00378 0.00372 -3.13788 D65 0.00000 -0.00005 0.00000 0.02178 0.02157 0.02157 D66 -1.90452 -0.00747 0.00000 -0.00901 -0.00871 -1.91322 D67 3.14159 -0.01551 0.00000 -0.01440 -0.01426 3.12734 D68 0.00000 0.00509 0.00000 0.00490 0.00495 0.00495 D69 1.23708 -0.00134 0.00000 -0.01040 -0.01022 1.22686 D70 0.00000 -0.00938 0.00000 -0.01579 -0.01577 -0.01577 D71 -3.14159 0.01122 0.00000 0.00351 0.00344 -3.13816 D72 1.97044 -0.03811 0.00000 -0.03544 -0.03660 1.93384 D73 0.00000 0.00335 0.00000 -0.01880 -0.01844 -0.01844 D74 -3.14159 0.02119 0.00000 0.02184 0.02260 -3.11899 D75 -1.17115 -0.03655 0.00000 -0.01574 -0.01691 -1.18805 D76 -3.14159 0.00491 0.00000 0.00090 0.00126 -3.14033 D77 0.00000 0.02275 0.00000 0.04154 0.04230 0.04230 D78 0.07481 -0.02987 0.00000 0.01633 0.01581 0.09061 D79 1.72194 0.00931 0.00000 0.03191 0.03156 1.75350 D80 -1.41965 -0.00914 0.00000 -0.01014 -0.00969 -1.42934 D81 -1.64713 -0.04424 0.00000 -0.00724 -0.00765 -1.65478 D82 0.00000 -0.00506 0.00000 0.00833 0.00811 0.00811 D83 3.14159 -0.02351 0.00000 -0.03372 -0.03314 3.10845 D84 1.49446 -0.02293 0.00000 0.01273 0.01230 1.50676 D85 3.14159 0.01625 0.00000 0.02830 0.02806 -3.11353 D86 0.00000 -0.00220 0.00000 -0.01375 -0.01319 -0.01319 Item Value Threshold Converged? Maximum Force 0.160161 0.000450 NO RMS Force 0.032207 0.000300 NO Maximum Displacement 0.436795 0.001800 NO RMS Displacement 0.063157 0.001200 NO Predicted change in Energy=-5.936809D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.613146 -0.436608 -0.298234 2 6 0 0.632941 1.048790 0.019477 3 1 0 1.606719 -0.843889 -0.076905 4 1 0 0.423308 -0.649463 -1.363767 5 1 0 1.117396 1.086032 1.004189 6 1 0 1.271837 1.587106 -0.690743 7 6 0 -0.756869 1.702085 0.099085 8 1 0 -0.868389 2.763147 -0.098872 9 6 0 -1.811220 0.913255 0.424484 10 1 0 -2.813359 1.330999 0.489784 11 6 0 -1.618027 -0.466285 0.802470 12 1 0 -2.426685 -0.978455 1.318421 13 6 0 -0.461861 -1.111561 0.539393 14 1 0 -0.329721 -2.153675 0.821959 15 8 0 -1.992140 0.959578 3.197739 16 6 0 -1.175524 -0.173461 3.162395 17 6 0 -1.337595 2.020932 2.573555 18 8 0 -1.505154 -1.218757 3.649237 19 8 0 -1.822244 3.112051 2.472146 20 6 0 0.066002 0.200415 2.447102 21 1 0 0.895295 -0.469670 2.274235 22 6 0 -0.026496 1.497706 2.089551 23 1 0 0.742834 2.081219 1.571056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519124 0.000000 3 H 1.096382 2.130673 0.000000 4 H 1.103044 2.200313 1.759056 0.000000 5 H 2.066158 1.098062 2.265568 3.016773 0.000000 6 H 2.164106 1.096533 2.529561 2.484997 1.774182 7 C 2.570761 1.537760 3.478434 3.010405 2.170622 8 H 3.531731 2.281890 4.374626 3.861910 2.823615 9 C 2.867403 2.481195 3.875727 3.260835 2.990435 10 H 3.935269 3.489673 4.958666 4.223019 3.971833 11 C 2.488084 2.824073 3.363759 2.982145 3.151653 12 H 3.485361 3.893365 4.270058 3.927445 4.113558 13 C 1.520796 2.477099 2.174971 2.149204 2.745815 14 H 2.256579 3.438965 2.504655 2.758098 3.552894 15 O 4.578065 4.123149 5.189179 5.406546 3.807475 16 C 3.904426 3.826536 4.322432 4.823794 3.391409 17 C 4.253477 3.369182 4.888878 5.072898 3.060053 18 O 4.547690 4.784180 4.869129 5.401229 4.380194 19 O 5.118507 4.037396 5.822793 5.822862 3.860199 20 C 2.870895 2.633349 3.136079 3.920802 1.992924 21 H 2.588108 2.731023 2.484759 3.672895 2.020533 22 C 3.138826 2.218466 3.583852 4.091219 1.629717 23 H 3.138553 1.866918 3.466746 4.021431 1.205003 6 7 8 9 10 6 H 0.000000 7 C 2.180068 0.000000 8 H 2.512758 1.085116 0.000000 9 C 3.347096 1.356391 2.141246 0.000000 10 H 4.260054 2.125912 2.486056 1.087684 0.000000 11 C 3.846741 2.436837 3.435638 1.443374 2.181014 12 H 4.929291 3.385315 4.293785 2.180937 2.483894 13 C 3.435367 2.863128 3.947912 2.435950 3.390884 14 H 4.341278 3.946123 5.031226 3.429123 4.292056 15 O 5.115430 3.417435 3.922158 2.779536 2.854010 16 C 4.892427 3.616187 4.399303 3.013506 3.476888 17 C 4.201545 2.561622 2.812989 2.463692 2.644994 18 O 5.866854 4.657770 5.505393 3.877910 4.265536 19 O 4.680028 2.958791 2.764364 3.004621 2.843275 20 C 3.636347 2.906082 3.731310 2.850104 3.660606 21 H 3.628113 3.489619 4.381019 3.557989 4.492303 22 C 3.069804 2.130063 2.664456 2.509835 3.217709 23 H 2.374811 2.135310 2.418621 3.033474 3.791898 11 12 13 14 15 11 C 0.000000 12 H 1.087405 0.000000 13 C 1.349929 2.117813 0.000000 14 H 2.123063 2.454562 1.087799 0.000000 15 O 2.812536 2.734344 3.701104 4.254446 0.000000 16 C 2.418843 2.369317 2.875671 3.180294 1.397100 17 C 3.066208 3.428965 3.836305 4.638021 1.394456 18 O 2.946699 2.517870 3.281932 3.201440 2.277312 19 O 3.953987 4.292863 4.839945 5.716521 2.277826 20 C 2.446479 2.979454 2.374715 2.887806 2.318563 21 H 2.912541 3.493995 2.294248 2.538827 3.351551 22 C 2.836690 3.533684 3.066073 3.877024 2.319788 23 H 3.557270 4.412628 3.565033 4.432363 3.374057 16 17 18 19 20 16 C 0.000000 17 C 2.277797 0.000000 18 O 1.199298 3.417712 0.000000 19 O 3.418959 1.198211 4.499110 0.000000 20 C 1.480816 2.302251 2.434689 3.470408 0.000000 21 H 2.272633 3.358346 2.865994 4.500324 1.080103 22 C 2.294353 1.492315 3.463844 2.444831 1.348838 23 H 3.360958 2.310156 4.501347 2.907612 2.182426 21 22 23 21 H 0.000000 22 C 2.180453 0.000000 23 H 2.650422 1.095990 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 2.574243 0.382294 -0.213011 2 6 0 1.906393 -0.926551 -0.598552 3 1 0 2.992797 0.829977 -1.122102 4 1 0 3.420096 0.248962 0.482303 5 1 0 1.320861 -0.654748 -1.486818 6 1 0 2.655444 -1.667368 -0.902686 7 6 0 0.976313 -1.509005 0.478668 8 1 0 0.788315 -2.577206 0.511520 9 6 0 0.411144 -0.648589 1.361880 10 1 0 -0.251109 -1.015493 2.142814 11 6 0 0.579664 0.777949 1.220750 12 1 0 -0.099624 1.434017 1.759818 13 6 0 1.544326 1.296822 0.431760 14 1 0 1.667308 2.373621 0.338561 15 8 0 -1.979493 0.185929 0.215472 16 6 0 -1.232960 1.242491 -0.312024 17 6 0 -1.440024 -1.024003 -0.219896 18 8 0 -1.504190 2.390928 -0.097918 19 8 0 -1.899135 -2.086935 0.088493 20 6 0 -0.138151 0.650810 -1.114595 21 1 0 0.598661 1.224593 -1.657277 22 6 0 -0.251148 -0.692120 -1.058604 23 1 0 0.391001 -1.416329 -1.572763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2720287 1.0074881 0.7206591 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 847.6845936933 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= 9.23D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998616 0.006388 -0.010906 0.051051 Ang= 6.03 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. 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) = -612.545223967 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0075 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 -0.007577228 -0.007611783 -0.006141685 2 6 0.031253275 -0.016405716 -0.054018897 3 1 -0.000967567 -0.002252023 -0.000997601 4 1 -0.001902900 -0.000991238 0.001129278 5 1 0.028854811 -0.019030629 -0.067182686 6 1 -0.000534594 -0.000431361 -0.004932721 7 6 0.013474595 -0.020216087 -0.006540819 8 1 0.000069374 -0.000627096 0.000617063 9 6 -0.022299612 -0.018240532 -0.029339055 10 1 0.001378709 -0.000519417 0.000466503 11 6 -0.030944392 0.000702348 -0.032929511 12 1 0.000312951 0.000081424 -0.005789216 13 6 0.006867550 -0.002675087 -0.016489545 14 1 -0.000849259 0.000421467 0.001365767 15 8 -0.006981625 -0.002759056 0.000002926 16 6 0.018275516 0.004353247 0.012891962 17 6 0.022057969 0.005602185 0.021302915 18 8 -0.003160010 -0.003520050 0.006059539 19 8 -0.005297931 0.005471705 0.004076307 20 6 0.007640753 0.000366720 0.033649947 21 1 -0.000407870 -0.001533250 0.011087348 22 6 -0.021482308 0.051511029 0.074245147 23 1 -0.027780208 0.028303201 0.057467034 ------------------------------------------------------------------- Cartesian Forces: Max 0.074245147 RMS 0.021296636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116481669 RMS 0.022008282 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 --- -0.04830 -0.01546 -0.00087 0.00224 0.00550 Eigenvalues --- 0.00836 0.01289 0.01499 0.01587 0.01758 Eigenvalues --- 0.01834 0.02174 0.02184 0.02758 0.02884 Eigenvalues --- 0.03116 0.03745 0.03940 0.04140 0.04348 Eigenvalues --- 0.04907 0.05178 0.05318 0.05604 0.06973 Eigenvalues --- 0.07445 0.08284 0.09117 0.10787 0.10992 Eigenvalues --- 0.11256 0.12261 0.13265 0.13995 0.14396 Eigenvalues --- 0.16493 0.18876 0.21277 0.22598 0.24229 Eigenvalues --- 0.24739 0.25318 0.26697 0.27543 0.28253 Eigenvalues --- 0.29466 0.31931 0.32520 0.33114 0.33491 Eigenvalues --- 0.33691 0.35088 0.35918 0.35963 0.35994 Eigenvalues --- 0.37306 0.37630 0.51116 0.52487 0.53613 Eigenvalues --- 0.93269 0.94191 1.18591 Eigenvectors required to have negative eigenvalues: R10 A46 R5 A11 D80 1 -0.55393 -0.28051 0.24741 0.20856 0.20108 D83 R7 D74 D86 D84 1 0.16654 0.16534 -0.16056 0.14724 -0.12857 RFO step: Lambda0=1.972834663D-02 Lambda=-1.04702658D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.06256966 RMS(Int)= 0.00273043 Iteration 2 RMS(Cart)= 0.00292500 RMS(Int)= 0.00115622 Iteration 3 RMS(Cart)= 0.00000865 RMS(Int)= 0.00115620 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87073 -0.01524 0.00000 -0.00836 -0.00735 2.86338 R2 2.07186 -0.00024 0.00000 0.00008 0.00008 2.07195 R3 2.08445 -0.00057 0.00000 -0.00247 -0.00247 2.08198 R4 2.87389 0.02139 0.00000 0.00717 0.00569 2.87958 R5 2.07504 -0.04817 0.00000 0.07241 0.07241 2.14745 R6 2.07215 0.00267 0.00000 0.00340 0.00340 2.07554 R7 2.90594 0.04954 0.00000 0.06825 0.06911 2.97505 R8 2.05057 -0.00074 0.00000 -0.00293 -0.00293 2.04765 R9 2.56321 0.01365 0.00000 0.03871 0.03946 2.60267 R10 4.02524 0.11648 0.00000 -0.15825 -0.15837 3.86686 R11 2.05542 -0.00144 0.00000 0.00013 0.00013 2.05555 R12 2.72758 -0.02682 0.00000 -0.06422 -0.06338 2.66420 R13 2.05490 -0.00301 0.00000 0.00108 0.00108 2.05598 R14 2.55100 -0.00143 0.00000 0.02486 0.02441 2.57540 R15 2.05564 -0.00014 0.00000 -0.00238 -0.00238 2.05326 R16 4.48756 0.09385 0.00000 0.02202 0.02162 4.50918 R17 2.64014 0.00645 0.00000 0.00886 0.00839 2.64853 R18 2.63514 0.00902 0.00000 -0.00721 -0.00737 2.62777 R19 2.26634 0.00638 0.00000 0.00277 0.00277 2.26911 R20 2.79834 -0.00327 0.00000 -0.01606 -0.01620 2.78214 R21 2.26429 0.00679 0.00000 0.00143 0.00143 2.26573 R22 2.82007 -0.00180 0.00000 0.01093 0.01132 2.83139 R23 2.04110 -0.00114 0.00000 0.00021 0.00021 2.04131 R24 2.54893 0.03373 0.00000 0.03513 0.03475 2.58369 R25 2.07112 -0.03161 0.00000 -0.04386 -0.04386 2.02726 A1 1.88515 -0.01690 0.00000 -0.01784 -0.01713 1.86802 A2 1.97464 0.01588 0.00000 0.00801 0.00909 1.98373 A3 1.90496 0.00593 0.00000 0.02225 0.01947 1.92443 A4 1.85385 0.00150 0.00000 0.00792 0.00749 1.86134 A5 1.94393 0.01510 0.00000 0.00247 0.00398 1.94791 A6 1.90155 -0.02088 0.00000 -0.02313 -0.02291 1.87864 A7 1.79924 -0.03057 0.00000 0.00978 0.01157 1.81081 A8 1.93067 0.01905 0.00000 0.01333 0.01261 1.94328 A9 1.99814 -0.01936 0.00000 -0.04179 -0.04289 1.95525 A10 1.88297 -0.01250 0.00000 -0.04741 -0.04767 1.83530 A11 1.91549 0.03363 0.00000 0.06796 0.06796 1.98345 A12 1.93003 0.00794 0.00000 -0.00112 -0.00028 1.92976 A13 2.09308 -0.00095 0.00000 -0.00310 -0.00338 2.08970 A14 2.05769 0.01036 0.00000 -0.00673 -0.01326 2.04443 A15 1.26371 0.08181 0.00000 0.06276 0.06482 1.32853 A16 2.13241 -0.00928 0.00000 0.01026 0.00999 2.14240 A17 1.87500 -0.02153 0.00000 -0.03618 -0.03716 1.83784 A18 1.55735 -0.02126 0.00000 0.07680 0.07765 1.63500 A19 2.10276 -0.00232 0.00000 -0.02788 -0.02792 2.07484 A20 2.11137 0.00483 0.00000 0.02352 0.02117 2.13254 A21 2.06540 -0.00253 0.00000 -0.00273 -0.00370 2.06170 A22 2.06563 0.00439 0.00000 0.00465 0.00507 2.07070 A23 2.11820 -0.00919 0.00000 -0.00712 -0.01010 2.10809 A24 2.09930 0.00480 0.00000 0.00174 0.00183 2.10113 A25 2.09509 0.00933 0.00000 -0.04226 -0.04803 2.04706 A26 2.07417 -0.01013 0.00000 0.01036 0.01049 2.08466 A27 1.61095 0.05608 0.00000 0.03537 0.03690 1.64785 A28 2.10755 -0.00225 0.00000 0.01970 0.01940 2.12695 A29 1.33845 -0.01797 0.00000 0.06876 0.07047 1.40892 A30 1.86878 -0.01169 0.00000 -0.01359 -0.01471 1.85407 A31 1.90877 0.00650 0.00000 0.00296 0.00251 1.91129 A32 2.13641 -0.00315 0.00000 -0.01198 -0.01184 2.12457 A33 1.87289 -0.00064 0.00000 0.00285 0.00252 1.87541 A34 2.27389 0.00379 0.00000 0.00911 0.00926 2.28315 A35 2.14257 -0.00406 0.00000 -0.00587 -0.00629 2.13628 A36 1.86576 -0.00228 0.00000 0.00384 0.00413 1.86989 A37 2.27469 0.00631 0.00000 0.00143 0.00103 2.27571 A38 1.63303 0.00800 0.00000 0.01742 0.01791 1.65094 A39 1.26542 0.00063 0.00000 0.02664 0.02774 1.29316 A40 1.87881 0.00531 0.00000 -0.02266 -0.02415 1.85466 A41 2.17050 -0.00058 0.00000 -0.01825 -0.01903 2.15147 A42 1.88955 -0.00209 0.00000 0.00226 0.00282 1.89237 A43 2.22296 0.00239 0.00000 0.01542 0.01517 2.23813 A44 1.53897 0.03737 0.00000 0.07190 0.07233 1.61131 A45 1.94282 -0.03839 0.00000 0.02902 0.02764 1.97046 A46 1.31556 0.00845 0.00000 -0.02982 -0.02913 1.28643 A47 1.88756 -0.00150 0.00000 -0.01284 -0.01428 1.87328 A48 2.19380 -0.00514 0.00000 0.00207 0.00166 2.19546 A49 2.20102 0.00612 0.00000 0.00797 0.00741 2.20844 D1 -0.81059 0.02023 0.00000 0.03593 0.03625 -0.77435 D2 1.19848 -0.00197 0.00000 -0.00782 -0.00728 1.19120 D3 -2.89014 0.00932 0.00000 -0.03132 -0.03068 -2.92082 D4 -2.85748 0.02004 0.00000 0.03301 0.03288 -2.82460 D5 -0.84841 -0.00216 0.00000 -0.01074 -0.01065 -0.85906 D6 1.34615 0.00912 0.00000 -0.03424 -0.03404 1.31211 D7 1.30547 0.03184 0.00000 0.04131 0.04205 1.34752 D8 -2.96864 0.00965 0.00000 -0.00244 -0.00148 -2.97012 D9 -0.77408 0.02093 0.00000 -0.02594 -0.02487 -0.79895 D10 0.62921 0.03207 0.00000 0.18147 0.18014 0.80934 D11 -2.63261 0.00331 0.00000 0.06849 0.06876 -2.56385 D12 -0.69615 0.02101 0.00000 0.07663 0.07725 -0.61890 D13 2.70912 0.02425 0.00000 0.17519 0.17395 2.88307 D14 -0.55270 -0.00451 0.00000 0.06221 0.06257 -0.49013 D15 1.38376 0.01319 0.00000 0.07035 0.07106 1.45482 D16 -1.53479 0.02209 0.00000 0.17215 0.17139 -1.36339 D17 1.48658 -0.00667 0.00000 0.05916 0.06002 1.54660 D18 -2.86015 0.01103 0.00000 0.06730 0.06851 -2.79164 D19 -2.69059 -0.00834 0.00000 -0.01774 -0.01694 -2.70753 D20 0.45487 -0.04527 0.00000 -0.14212 -0.14114 0.31373 D21 1.84077 -0.02640 0.00000 -0.00902 -0.00866 1.83211 D22 1.57963 0.01932 0.00000 -0.05023 -0.04946 1.53018 D23 -1.55809 -0.01761 0.00000 -0.17461 -0.17365 -1.73175 D24 -0.17219 0.00126 0.00000 -0.04151 -0.04118 -0.21337 D25 -0.49570 0.00874 0.00000 -0.03367 -0.03317 -0.52886 D26 2.64976 -0.02819 0.00000 -0.15805 -0.15736 2.49240 D27 -2.24752 -0.00931 0.00000 -0.02495 -0.02488 -2.27241 D28 -3.13839 0.03906 0.00000 0.07364 0.07541 -3.06297 D29 0.09652 0.03940 0.00000 0.16398 0.16522 0.26174 D30 0.00717 0.00122 0.00000 -0.05369 -0.05281 -0.04564 D31 -3.04111 0.00156 0.00000 0.03665 0.03700 -3.00411 D32 1.93070 -0.04081 0.00000 -0.04380 -0.04181 1.88889 D33 -1.11758 -0.04047 0.00000 0.04653 0.04799 -1.06958 D34 -3.06813 0.01018 0.00000 0.01253 0.01033 -3.05780 D35 -1.16937 0.01976 0.00000 0.03042 0.03010 -1.13927 D36 0.98615 0.03093 0.00000 0.02860 0.02750 1.01365 D37 1.17865 -0.00875 0.00000 -0.00335 -0.00433 1.17433 D38 3.07741 0.00082 0.00000 0.01454 0.01544 3.09285 D39 -1.05025 0.01199 0.00000 0.01272 0.01285 -1.03741 D40 -0.97931 0.01312 0.00000 -0.03558 -0.03540 -1.01471 D41 0.91944 0.02269 0.00000 -0.01769 -0.01563 0.90381 D42 3.07496 0.03386 0.00000 -0.01952 -0.01822 3.05674 D43 2.84409 -0.00011 0.00000 -0.09620 -0.09487 2.74922 D44 -0.28617 -0.00030 0.00000 -0.02193 -0.01994 -0.30611 D45 -0.20614 0.00022 0.00000 -0.00640 -0.00443 -0.21057 D46 2.94678 0.00003 0.00000 0.06787 0.07050 3.01728 D47 -0.11437 -0.03038 0.00000 -0.14937 -0.14756 -0.26192 D48 -3.13340 -0.00053 0.00000 -0.03343 -0.03252 3.11726 D49 1.36713 0.02290 0.00000 -0.05365 -0.05474 1.31239 D50 3.03877 -0.03057 0.00000 -0.07369 -0.07134 2.96743 D51 0.01973 -0.00072 0.00000 0.04224 0.04370 0.06343 D52 -1.76292 0.02270 0.00000 0.02203 0.02148 -1.74144 D53 2.89982 -0.00357 0.00000 -0.00272 -0.00311 2.89670 D54 -1.20207 -0.00700 0.00000 -0.03184 -0.03199 -1.23406 D55 0.97217 -0.00522 0.00000 -0.00725 -0.00782 0.96435 D56 0.79925 -0.00079 0.00000 0.05607 0.05618 0.85543 D57 2.98055 -0.00422 0.00000 0.02696 0.02730 3.00785 D58 -1.12839 -0.00244 0.00000 0.05154 0.05147 -1.07692 D59 -1.26881 0.00435 0.00000 0.01877 0.01875 -1.25006 D60 0.91249 0.00092 0.00000 -0.01034 -0.01013 0.90236 D61 3.08674 0.00270 0.00000 0.01425 0.01404 3.10078 D62 3.12606 -0.00622 0.00000 -0.00250 -0.00204 3.12403 D63 -0.01690 -0.00280 0.00000 -0.01210 -0.01166 -0.02856 D64 -3.13788 -0.00042 0.00000 0.00578 0.00568 -3.13219 D65 0.02157 0.00096 0.00000 0.03748 0.03733 0.05890 D66 -1.91322 -0.00452 0.00000 -0.00373 -0.00281 -1.91603 D67 3.12734 -0.01099 0.00000 -0.05157 -0.05116 3.07618 D68 0.00495 0.00375 0.00000 -0.02103 -0.02139 -0.01643 D69 1.22686 -0.00075 0.00000 -0.01438 -0.01364 1.21321 D70 -0.01577 -0.00722 0.00000 -0.06222 -0.06200 -0.07777 D71 -3.13816 0.00753 0.00000 -0.03168 -0.03222 3.11281 D72 1.93384 -0.02643 0.00000 0.00297 0.00218 1.93602 D73 -0.01844 0.00157 0.00000 -0.05093 -0.05045 -0.06889 D74 -3.11899 0.01464 0.00000 0.02027 0.02014 -3.09886 D75 -1.18805 -0.02474 0.00000 0.03803 0.03736 -1.15070 D76 -3.14033 0.00326 0.00000 -0.01586 -0.01527 3.12759 D77 0.04230 0.01632 0.00000 0.05534 0.05532 0.09761 D78 0.09061 -0.02064 0.00000 -0.03198 -0.03212 0.05849 D79 1.75350 0.00708 0.00000 0.05472 0.05461 1.80811 D80 -1.42934 -0.00639 0.00000 -0.01704 -0.01683 -1.44617 D81 -1.65478 -0.03087 0.00000 -0.04349 -0.04369 -1.69847 D82 0.00811 -0.00315 0.00000 0.04321 0.04304 0.05115 D83 3.10845 -0.01663 0.00000 -0.02854 -0.02840 3.08005 D84 1.50676 -0.01551 0.00000 -0.01129 -0.01149 1.49527 D85 -3.11353 0.01220 0.00000 0.07541 0.07523 -3.03830 D86 -0.01319 -0.00127 0.00000 0.00366 0.00379 -0.00940 Item Value Threshold Converged? Maximum Force 0.116482 0.000450 NO RMS Force 0.022008 0.000300 NO Maximum Displacement 0.350548 0.001800 NO RMS Displacement 0.063195 0.001200 NO Predicted change in Energy=-4.269809D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588113 -0.442017 -0.323320 2 6 0 0.691321 1.032858 0.008385 3 1 0 1.585178 -0.874352 -0.178071 4 1 0 0.307123 -0.641212 -1.369832 5 1 0 1.302898 1.052225 0.965967 6 1 0 1.300907 1.567486 -0.732497 7 6 0 -0.724445 1.706762 0.149705 8 1 0 -0.831668 2.771958 -0.017565 9 6 0 -1.801800 0.870615 0.342184 10 1 0 -2.801190 1.299206 0.369329 11 6 0 -1.646986 -0.479074 0.719024 12 1 0 -2.478443 -0.982813 1.207513 13 6 0 -0.449520 -1.112235 0.568936 14 1 0 -0.304509 -2.144947 0.873964 15 8 0 -1.993227 0.962173 3.261987 16 6 0 -1.154211 -0.159642 3.218404 17 6 0 -1.369769 2.033139 2.631130 18 8 0 -1.471111 -1.204966 3.717104 19 8 0 -1.881519 3.113908 2.544052 20 6 0 0.059179 0.224947 2.478625 21 1 0 0.904996 -0.433404 2.344359 22 6 0 -0.071654 1.526409 2.080638 23 1 0 0.664533 2.114469 1.567735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515235 0.000000 3 H 1.096426 2.114521 0.000000 4 H 1.101735 2.202181 1.762973 0.000000 5 H 2.099033 1.136382 2.258363 3.052090 0.000000 6 H 2.171084 1.098331 2.520074 2.504427 1.774903 7 C 2.561994 1.574328 3.479072 2.980958 2.281408 8 H 3.526882 2.311847 4.377497 3.843852 2.912248 9 C 2.806703 2.520595 3.845413 3.108727 3.171946 10 H 3.872853 3.521200 4.925873 4.056046 4.154577 11 C 2.466479 2.873782 3.377559 2.864987 3.332817 12 H 3.469823 3.943125 4.294720 3.810351 4.300960 13 C 1.523809 2.493423 2.180505 2.133821 2.813092 14 H 2.265002 3.440835 2.508407 2.769465 3.579683 15 O 4.635676 4.218734 5.292618 5.414444 4.017991 16 C 3.957176 3.890021 4.421663 4.839351 3.546756 17 C 4.323018 3.482448 5.007677 5.096256 3.298198 18 O 4.598643 4.841338 4.962116 5.418196 4.512071 19 O 5.192832 4.168918 5.944254 5.848895 4.108698 20 C 2.928397 2.674772 3.255022 3.952510 2.125878 21 H 2.686448 2.766289 2.649478 3.767738 2.065280 22 C 3.176321 2.262732 3.689243 4.092408 1.832140 23 H 3.180810 1.897939 3.581686 4.043615 1.377678 6 7 8 9 10 6 H 0.000000 7 C 2.213533 0.000000 8 H 2.551423 1.083568 0.000000 9 C 3.356690 1.377274 2.164643 0.000000 10 H 4.255960 2.127723 2.489518 1.087753 0.000000 11 C 3.871097 2.439894 3.431692 1.409835 2.148663 12 H 4.954912 3.380721 4.279134 2.154491 2.452413 13 C 3.455232 2.863229 3.946768 2.410762 3.374202 14 H 4.352039 3.941644 5.024806 3.408560 4.283720 15 O 5.212833 3.442458 3.921735 2.927503 3.022229 16 C 4.961874 3.617329 4.378334 3.123049 3.599723 17 C 4.320108 2.584654 2.801963 2.603342 2.775494 18 O 5.930390 4.664976 5.492956 3.975861 4.387207 19 O 4.822347 3.008617 2.789444 3.144350 2.977979 20 C 3.695349 2.869444 3.675845 2.905944 3.712799 21 H 3.691524 3.471583 4.343850 3.610528 4.542961 22 C 3.130390 2.046256 2.555674 2.538837 3.229639 23 H 2.448516 2.026400 2.276860 3.021912 3.756603 11 12 13 14 15 11 C 0.000000 12 H 1.087978 0.000000 13 C 1.362844 2.130976 0.000000 14 H 2.145083 2.487528 1.086538 0.000000 15 O 2.943423 2.870413 3.733460 4.267155 0.000000 16 C 2.567443 2.544579 2.902362 3.187449 1.401540 17 C 3.169261 3.514514 3.872065 4.656052 1.390557 18 O 3.089714 2.713322 3.311073 3.213715 2.275132 19 O 4.036737 4.350376 4.879753 5.738615 2.271095 20 C 2.550067 3.084467 2.386157 2.885066 2.317224 21 H 3.025956 3.611361 2.334020 2.560145 3.345051 22 C 2.890956 3.584854 3.064387 3.871581 2.325164 23 H 3.576296 4.427326 3.556731 4.423006 3.355885 16 17 18 19 20 16 C 0.000000 17 C 2.280273 0.000000 18 O 1.200762 3.416860 0.000000 19 O 3.420504 1.198970 4.494124 0.000000 20 C 1.472243 2.309699 2.433160 3.480902 0.000000 21 H 2.253716 3.367585 2.850547 4.515303 1.080213 22 C 2.304172 1.498306 3.478061 2.451635 1.367228 23 H 3.347255 2.296914 4.494375 2.904213 2.183223 21 22 23 21 H 0.000000 22 C 2.205507 0.000000 23 H 2.674438 1.072780 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 2.594876 0.383798 -0.212313 2 6 0 1.954621 -0.908788 -0.676243 3 1 0 3.069516 0.839837 -1.089181 4 1 0 3.389279 0.239538 0.537308 5 1 0 1.442087 -0.622374 -1.649197 6 1 0 2.712819 -1.651462 -0.958911 7 6 0 0.974117 -1.502597 0.402883 8 1 0 0.764329 -2.565629 0.411287 9 6 0 0.534794 -0.648624 1.390107 10 1 0 -0.083620 -1.046240 2.191775 11 6 0 0.672173 0.750808 1.288365 12 1 0 0.010102 1.383871 1.875382 13 6 0 1.544649 1.303212 0.398995 14 1 0 1.648493 2.379296 0.290263 15 8 0 -2.016058 0.193970 0.226722 16 6 0 -1.266237 1.243528 -0.321467 17 6 0 -1.493117 -1.022125 -0.199063 18 8 0 -1.540231 2.393236 -0.109502 19 8 0 -1.966711 -2.074376 0.126524 20 6 0 -0.179487 0.643415 -1.112881 21 1 0 0.519431 1.224750 -1.696339 22 6 0 -0.274319 -0.717031 -1.015377 23 1 0 0.339143 -1.437796 -1.520370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2661088 0.9661404 0.7037006 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 839.7390945401 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= 9.36D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000990 -0.008406 0.000004 Ang= -0.97 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. 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) = -612.586513379 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0081 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 0.001579054 -0.012179472 0.000703405 2 6 0.022734750 -0.003513647 -0.031985074 3 1 -0.001467176 -0.003939201 -0.001542325 4 1 -0.000859856 0.001793219 0.000617711 5 1 0.002026542 -0.005931313 -0.053141812 6 1 -0.003033949 -0.002358675 -0.005869434 7 6 0.025670545 -0.036047045 -0.003423644 8 1 -0.000659452 -0.000106866 0.000124801 9 6 -0.019606679 0.004809467 -0.024937673 10 1 0.000776375 0.000450254 0.001236457 11 6 -0.018663329 -0.011372643 -0.019646730 12 1 0.000183729 -0.000306468 -0.004417117 13 6 0.003230793 0.007034229 -0.014168088 14 1 -0.000956483 0.000629961 0.002258454 15 8 -0.004416582 -0.001557676 -0.000548736 16 6 0.011580214 0.002369197 0.009543461 17 6 0.015775437 0.002753484 0.012770610 18 8 -0.001782003 -0.002252002 0.003673395 19 8 -0.002690470 0.004317186 0.002873988 20 6 0.006993130 -0.000401981 0.018093885 21 1 0.000739587 0.000555698 0.009579098 22 6 -0.027274017 0.029254594 0.054767725 23 1 -0.009880161 0.025999701 0.043437642 ------------------------------------------------------------------- Cartesian Forces: Max 0.054767725 RMS 0.015811551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086341742 RMS 0.014891073 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 --- -0.04026 -0.00837 -0.00250 0.00233 0.00830 Eigenvalues --- 0.01219 0.01470 0.01567 0.01589 0.01784 Eigenvalues --- 0.02038 0.02151 0.02351 0.02755 0.03036 Eigenvalues --- 0.03150 0.03749 0.03938 0.04140 0.04457 Eigenvalues --- 0.04909 0.05150 0.05324 0.05688 0.06953 Eigenvalues --- 0.07455 0.08331 0.09100 0.10870 0.10961 Eigenvalues --- 0.11261 0.12153 0.13249 0.13944 0.14271 Eigenvalues --- 0.16399 0.18831 0.20761 0.22535 0.24221 Eigenvalues --- 0.24739 0.25292 0.26679 0.27549 0.28213 Eigenvalues --- 0.29451 0.31931 0.32453 0.33114 0.33507 Eigenvalues --- 0.33686 0.34877 0.35915 0.35962 0.35991 Eigenvalues --- 0.36968 0.37531 0.51029 0.52320 0.53461 Eigenvalues --- 0.93268 0.94179 1.17069 Eigenvectors required to have negative eigenvalues: R10 A46 D80 D83 D74 1 -0.33071 -0.28572 0.26696 0.21793 -0.21120 D23 R5 D77 D24 A11 1 0.20900 0.18867 -0.18830 0.18345 0.17122 RFO step: Lambda0=3.151217247D-02 Lambda=-5.87844347D-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)= 0.03398575 RMS(Int)= 0.00270355 Iteration 2 RMS(Cart)= 0.00443667 RMS(Int)= 0.00051065 Iteration 3 RMS(Cart)= 0.00000412 RMS(Int)= 0.00051064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86338 -0.00620 0.00000 0.00853 0.00836 2.87174 R2 2.07195 0.00001 0.00000 -0.00040 -0.00040 2.07154 R3 2.08198 -0.00069 0.00000 -0.00006 -0.00006 2.08191 R4 2.87958 0.01307 0.00000 -0.00257 -0.00291 2.87667 R5 2.14745 -0.04380 0.00000 0.00884 0.00884 2.15629 R6 2.07554 0.00113 0.00000 -0.00271 -0.00271 2.07284 R7 2.97505 0.02141 0.00000 -0.00872 -0.00861 2.96644 R8 2.04765 -0.00006 0.00000 -0.00075 -0.00075 2.04689 R9 2.60267 0.00672 0.00000 -0.00914 -0.00938 2.59330 R10 3.86686 0.08634 0.00000 0.11649 0.11682 3.98368 R11 2.05555 -0.00050 0.00000 0.00004 0.00004 2.05559 R12 2.66420 -0.01091 0.00000 0.01940 0.01927 2.68347 R13 2.05598 -0.00198 0.00000 -0.00126 -0.00126 2.05472 R14 2.57540 -0.00114 0.00000 -0.01229 -0.01212 2.56328 R15 2.05326 -0.00009 0.00000 0.00124 0.00124 2.05450 R16 4.50918 0.06125 0.00000 0.23508 0.23494 4.74413 R17 2.64853 0.00561 0.00000 0.00437 0.00396 2.65248 R18 2.62777 0.00680 0.00000 0.00222 0.00206 2.62983 R19 2.26911 0.00395 0.00000 0.00084 0.00084 2.26995 R20 2.78214 -0.00174 0.00000 -0.00582 -0.00590 2.77624 R21 2.26573 0.00484 0.00000 0.00115 0.00115 2.26688 R22 2.83139 -0.00349 0.00000 -0.00765 -0.00738 2.82401 R23 2.04131 -0.00095 0.00000 0.00004 0.00004 2.04135 R24 2.58369 0.01929 0.00000 -0.00869 -0.00794 2.57574 R25 2.02726 -0.01329 0.00000 -0.02514 -0.02514 2.00212 A1 1.86802 -0.00744 0.00000 -0.00163 -0.00148 1.86655 A2 1.98373 0.00772 0.00000 0.01406 0.01421 1.99794 A3 1.92443 0.00238 0.00000 -0.01493 -0.01556 1.90888 A4 1.86134 0.00061 0.00000 0.00078 0.00066 1.86200 A5 1.94791 0.00941 0.00000 -0.00052 -0.00057 1.94733 A6 1.87864 -0.01208 0.00000 0.00281 0.00323 1.88186 A7 1.81081 -0.01580 0.00000 -0.05419 -0.05429 1.75652 A8 1.94328 0.01047 0.00000 0.00445 0.00444 1.94772 A9 1.95525 -0.00895 0.00000 0.01652 0.01653 1.97178 A10 1.83530 -0.00647 0.00000 -0.00049 -0.00082 1.83447 A11 1.98345 0.01492 0.00000 0.03569 0.03604 2.01949 A12 1.92976 0.00538 0.00000 -0.00484 -0.00509 1.92466 A13 2.08970 -0.00040 0.00000 0.00378 0.00370 2.09340 A14 2.04443 0.00570 0.00000 -0.01011 -0.01015 2.03428 A15 1.32853 0.05490 0.00000 0.01869 0.01910 1.34762 A16 2.14240 -0.00824 0.00000 0.00733 0.00739 2.14979 A17 1.83784 -0.01422 0.00000 -0.02030 -0.02039 1.81745 A18 1.63500 -0.01155 0.00000 -0.00687 -0.00692 1.62808 A19 2.07484 -0.00079 0.00000 0.00256 0.00290 2.07774 A20 2.13254 0.00100 0.00000 -0.00070 -0.00139 2.13115 A21 2.06170 -0.00026 0.00000 -0.00008 0.00021 2.06192 A22 2.07070 0.00320 0.00000 0.00479 0.00455 2.07526 A23 2.10809 -0.00684 0.00000 -0.00240 -0.00278 2.10531 A24 2.10113 0.00355 0.00000 0.00096 0.00071 2.10185 A25 2.04706 0.00393 0.00000 0.02021 0.02001 2.06707 A26 2.08466 -0.00555 0.00000 -0.00566 -0.00593 2.07873 A27 1.64785 0.03687 0.00000 0.00963 0.00980 1.65764 A28 2.12695 -0.00245 0.00000 -0.00685 -0.00697 2.11998 A29 1.40892 -0.00907 0.00000 -0.05486 -0.05485 1.35407 A30 1.85407 -0.00944 0.00000 0.01470 0.01472 1.86879 A31 1.91129 0.00458 0.00000 -0.00170 -0.00176 1.90952 A32 2.12457 -0.00103 0.00000 -0.00291 -0.00293 2.12164 A33 1.87541 -0.00181 0.00000 -0.00288 -0.00285 1.87256 A34 2.28315 0.00286 0.00000 0.00579 0.00577 2.28892 A35 2.13628 -0.00127 0.00000 -0.00246 -0.00277 2.13351 A36 1.86989 -0.00256 0.00000 -0.00109 -0.00057 1.86932 A37 2.27571 0.00379 0.00000 0.00317 0.00291 2.27863 A38 1.65094 0.00419 0.00000 0.01626 0.01613 1.66707 A39 1.29316 0.00136 0.00000 -0.04031 -0.04013 1.25302 A40 1.85466 0.00472 0.00000 -0.01014 -0.01002 1.84464 A41 2.15147 -0.00002 0.00000 -0.00163 -0.00188 2.14959 A42 1.89237 -0.00116 0.00000 0.00326 0.00361 1.89598 A43 2.23813 0.00064 0.00000 0.00042 -0.00055 2.23759 A44 1.61131 0.02359 0.00000 0.00139 0.00203 1.61334 A45 1.97046 -0.02798 0.00000 -0.01801 -0.01806 1.95240 A46 1.28643 0.01069 0.00000 -0.06996 -0.07064 1.21578 A47 1.87328 0.00100 0.00000 0.00272 0.00187 1.87515 A48 2.19546 -0.00400 0.00000 0.02867 0.02595 2.22141 A49 2.20844 0.00182 0.00000 -0.01929 -0.02182 2.18662 D1 -0.77435 0.01109 0.00000 0.02203 0.02190 -0.75245 D2 1.19120 -0.00021 0.00000 -0.00509 -0.00502 1.18618 D3 -2.92082 0.00808 0.00000 0.00432 0.00431 -2.91650 D4 -2.82460 0.01077 0.00000 0.01408 0.01383 -2.81077 D5 -0.85906 -0.00052 0.00000 -0.01304 -0.01309 -0.87214 D6 1.31211 0.00776 0.00000 -0.00363 -0.00376 1.30836 D7 1.34752 0.01931 0.00000 0.01163 0.01134 1.35886 D8 -2.97012 0.00801 0.00000 -0.01549 -0.01558 -2.98569 D9 -0.79895 0.01630 0.00000 -0.00608 -0.00624 -0.80519 D10 0.80934 0.01887 0.00000 -0.04557 -0.04581 0.76353 D11 -2.56385 -0.00031 0.00000 -0.01071 -0.01060 -2.57445 D12 -0.61890 0.01026 0.00000 0.01116 0.01128 -0.60762 D13 2.88307 0.01714 0.00000 -0.05772 -0.05805 2.82502 D14 -0.49013 -0.00204 0.00000 -0.02286 -0.02284 -0.51296 D15 1.45482 0.00852 0.00000 -0.00099 -0.00095 1.45387 D16 -1.36339 0.01581 0.00000 -0.05538 -0.05562 -1.41901 D17 1.54660 -0.00337 0.00000 -0.02052 -0.02041 1.52619 D18 -2.79164 0.00720 0.00000 0.00136 0.00147 -2.79017 D19 -2.70753 -0.00512 0.00000 0.02613 0.02626 -2.68128 D20 0.31373 -0.03209 0.00000 0.03559 0.03553 0.34926 D21 1.83211 -0.01813 0.00000 0.04025 0.04014 1.87224 D22 1.53018 0.01132 0.00000 0.05999 0.06008 1.59025 D23 -1.73175 -0.01565 0.00000 0.06944 0.06935 -1.66239 D24 -0.21337 -0.00169 0.00000 0.07411 0.07396 -0.13941 D25 -0.52886 0.00601 0.00000 0.04051 0.04055 -0.48831 D26 2.49240 -0.02096 0.00000 0.04996 0.04983 2.54223 D27 -2.27241 -0.00699 0.00000 0.05463 0.05443 -2.21797 D28 -3.06297 0.02770 0.00000 -0.00039 -0.00014 -3.06311 D29 0.26174 0.02809 0.00000 -0.01187 -0.01162 0.25013 D30 -0.04564 0.00047 0.00000 0.00906 0.00913 -0.03651 D31 -3.00411 0.00087 0.00000 -0.00242 -0.00234 -3.00645 D32 1.88889 -0.02783 0.00000 -0.01850 -0.01864 1.87024 D33 -1.06958 -0.02743 0.00000 -0.02999 -0.03012 -1.09970 D34 -3.05780 0.00610 0.00000 0.00345 0.00336 -3.05444 D35 -1.13927 0.01266 0.00000 0.00356 0.00284 -1.13643 D36 1.01365 0.02000 0.00000 -0.03805 -0.03824 0.97542 D37 1.17433 -0.00528 0.00000 -0.00662 -0.00642 1.16790 D38 3.09285 0.00128 0.00000 -0.00651 -0.00693 3.08592 D39 -1.03741 0.00861 0.00000 -0.04812 -0.04802 -1.08542 D40 -1.01471 0.01184 0.00000 -0.00630 -0.00644 -1.02116 D41 0.90381 0.01840 0.00000 -0.00619 -0.00695 0.89686 D42 3.05674 0.02574 0.00000 -0.04781 -0.04804 3.00870 D43 2.74922 0.00051 0.00000 0.00303 0.00305 2.75227 D44 -0.30611 0.00137 0.00000 -0.04137 -0.04120 -0.34732 D45 -0.21057 0.00096 0.00000 -0.00863 -0.00859 -0.21916 D46 3.01728 0.00182 0.00000 -0.05304 -0.05285 2.96444 D47 -0.26192 -0.02157 0.00000 0.06073 0.06098 -0.20094 D48 3.11726 -0.00149 0.00000 0.02468 0.02463 -3.14129 D49 1.31239 0.01503 0.00000 0.04015 0.03924 1.35163 D50 2.96743 -0.02067 0.00000 0.01536 0.01587 2.98329 D51 0.06343 -0.00058 0.00000 -0.02069 -0.02048 0.04295 D52 -1.74144 0.01593 0.00000 -0.00522 -0.00588 -1.74732 D53 2.89670 -0.00368 0.00000 -0.00861 -0.00837 2.88834 D54 -1.23406 -0.00504 0.00000 -0.01131 -0.01150 -1.24556 D55 0.96435 -0.00481 0.00000 -0.01564 -0.01563 0.94872 D56 0.85543 -0.00232 0.00000 -0.02750 -0.02745 0.82799 D57 3.00785 -0.00368 0.00000 -0.03020 -0.03058 2.97727 D58 -1.07692 -0.00346 0.00000 -0.03453 -0.03471 -1.11163 D59 -1.25006 0.00225 0.00000 -0.00685 -0.00657 -1.25663 D60 0.90236 0.00090 0.00000 -0.00956 -0.00970 0.89266 D61 3.10078 0.00112 0.00000 -0.01389 -0.01384 3.08694 D62 3.12403 -0.00441 0.00000 0.00122 0.00113 3.12515 D63 -0.02856 -0.00213 0.00000 0.00050 0.00071 -0.02785 D64 -3.13219 0.00023 0.00000 -0.00996 -0.01053 3.14046 D65 0.05890 0.00083 0.00000 -0.00285 -0.00300 0.05590 D66 -1.91603 -0.00349 0.00000 0.00634 0.00596 -1.91007 D67 3.07618 -0.00788 0.00000 0.04385 0.04331 3.11948 D68 -0.01643 0.00293 0.00000 0.00228 0.00212 -0.01431 D69 1.21321 -0.00097 0.00000 0.00545 0.00540 1.21861 D70 -0.07777 -0.00536 0.00000 0.04295 0.04275 -0.03502 D71 3.11281 0.00545 0.00000 0.00139 0.00156 3.11437 D72 1.93602 -0.01980 0.00000 -0.01400 -0.01390 1.92212 D73 -0.06889 0.00124 0.00000 0.00415 0.00424 -0.06465 D74 -3.09886 0.01194 0.00000 -0.10600 -0.10822 3.07611 D75 -1.15070 -0.01892 0.00000 -0.00588 -0.00528 -1.15598 D76 3.12759 0.00212 0.00000 0.01227 0.01286 3.14045 D77 0.09761 0.01282 0.00000 -0.09788 -0.09959 -0.00198 D78 0.05849 -0.01290 0.00000 0.01572 0.01541 0.07390 D79 1.80811 0.00382 0.00000 0.01156 0.01157 1.81968 D80 -1.44617 -0.00747 0.00000 0.12674 0.12507 -1.32111 D81 -1.69847 -0.01901 0.00000 0.00044 0.00015 -1.69832 D82 0.05115 -0.00230 0.00000 -0.00372 -0.00370 0.04745 D83 3.08005 -0.01358 0.00000 0.11145 0.10980 -3.09333 D84 1.49527 -0.00747 0.00000 -0.04374 -0.04369 1.45158 D85 -3.03830 0.00925 0.00000 -0.04790 -0.04754 -3.08584 D86 -0.00940 -0.00204 0.00000 0.06727 0.06596 0.05657 Item Value Threshold Converged? Maximum Force 0.086342 0.000450 NO RMS Force 0.014891 0.000300 NO Maximum Displacement 0.169369 0.001800 NO RMS Displacement 0.037315 0.001200 NO Predicted change in Energy=-1.153542D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599231 -0.447948 -0.373931 2 6 0 0.682903 1.023759 -0.004553 3 1 0 1.597945 -0.873109 -0.220653 4 1 0 0.331570 -0.640152 -1.425197 5 1 0 1.303919 0.966201 0.950980 6 1 0 1.303002 1.583759 -0.715230 7 6 0 -0.726195 1.700567 0.138847 8 1 0 -0.833813 2.765576 -0.026771 9 6 0 -1.792294 0.860808 0.342517 10 1 0 -2.795836 1.279354 0.373694 11 6 0 -1.621682 -0.498485 0.716283 12 1 0 -2.440681 -1.013992 1.212001 13 6 0 -0.440444 -1.130506 0.503851 14 1 0 -0.294922 -2.170764 0.784338 15 8 0 -2.008203 0.999826 3.296713 16 6 0 -1.170077 -0.125682 3.265709 17 6 0 -1.373626 2.066413 2.667124 18 8 0 -1.497943 -1.167679 3.765352 19 8 0 -1.887610 3.145198 2.562077 20 6 0 0.047793 0.256736 2.538479 21 1 0 0.878168 -0.416131 2.381530 22 6 0 -0.073414 1.553929 2.137934 23 1 0 0.636404 2.083813 1.556665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519659 0.000000 3 H 1.096214 2.117099 0.000000 4 H 1.101702 2.215911 1.763208 0.000000 5 H 2.061987 1.141059 2.200508 3.028539 0.000000 6 H 2.177065 1.096898 2.523449 2.528540 1.776973 7 C 2.576008 1.569775 3.486356 3.007336 2.306560 8 H 3.535658 2.309730 4.380761 3.861696 2.960346 9 C 2.818782 2.504718 3.849331 3.144598 3.157193 10 H 3.881880 3.508565 4.928656 4.086708 4.152025 11 C 2.474585 2.854460 3.374046 2.901930 3.280172 12 H 3.475148 3.922908 4.287522 3.844470 4.243976 13 C 1.522271 2.482184 2.178575 2.134872 2.763857 14 H 2.260351 3.432705 2.505366 2.759947 3.524856 15 O 4.729523 4.259224 5.374389 5.519103 4.058787 16 C 4.059714 3.930568 4.513902 4.952194 3.559612 17 C 4.411597 3.529065 5.080381 5.194254 3.365244 18 O 4.695723 4.875518 5.055643 5.528762 4.508278 19 O 5.264524 4.206618 6.003288 5.928911 4.186827 20 C 3.046767 2.731062 3.360406 4.073778 2.145075 21 H 2.769726 2.793708 2.738296 3.852289 2.034351 22 C 3.281681 2.333098 3.774504 4.204035 1.910846 23 H 3.184085 1.887665 3.581453 4.050236 1.435788 6 7 8 9 10 6 H 0.000000 7 C 2.204708 0.000000 8 H 2.537055 1.083169 0.000000 9 C 3.349977 1.372313 2.164070 0.000000 10 H 4.251928 2.125085 2.493745 1.087772 0.000000 11 C 3.865067 2.443595 3.439035 1.420031 2.157942 12 H 4.947494 3.385255 4.289722 2.165937 2.467454 13 C 3.448622 2.868773 3.951677 2.412231 3.372274 14 H 4.347241 3.948400 5.031477 3.409950 4.280948 15 O 5.234572 3.479468 3.942412 2.965335 3.040155 16 C 4.988606 3.648217 4.394641 3.147279 3.602911 17 C 4.340232 2.635374 2.835013 2.651898 2.811043 18 O 5.957459 4.687640 5.503795 3.989636 4.379022 19 O 4.833099 3.050883 2.820768 3.186528 3.015836 20 C 3.731375 2.905502 3.694863 2.927981 3.717293 21 H 3.710791 3.476208 4.342126 3.594373 4.517121 22 C 3.167958 2.108074 2.594657 2.580404 3.255690 23 H 2.419900 2.003438 2.265747 2.977997 3.718446 11 12 13 14 15 11 C 0.000000 12 H 1.087311 0.000000 13 C 1.356429 2.125089 0.000000 14 H 2.135753 2.474935 1.087192 0.000000 15 O 3.008813 2.930619 3.846591 4.393177 0.000000 16 C 2.615817 2.573178 3.028183 3.332485 1.403633 17 C 3.232029 3.569998 3.971255 4.760479 1.391646 18 O 3.124092 2.726165 3.428859 3.367475 2.275537 19 O 4.093177 4.407658 4.961071 5.827217 2.270870 20 C 2.584164 3.093024 2.510483 3.014502 2.313920 21 H 3.004842 3.569313 2.403070 2.646866 3.342698 22 C 2.937793 3.613243 3.164037 3.969210 2.322328 23 H 3.531778 4.379913 3.549629 4.423266 3.346153 16 17 18 19 20 16 C 0.000000 17 C 2.281451 0.000000 18 O 1.201206 3.417735 0.000000 19 O 3.421784 1.199579 4.494509 0.000000 20 C 1.469121 2.304759 2.433819 3.477003 0.000000 21 H 2.249764 3.363802 2.850559 4.512781 1.080234 22 C 2.301226 1.494401 3.476337 2.450172 1.363025 23 H 3.326571 2.296441 4.472799 2.916854 2.156068 21 22 23 21 H 0.000000 22 C 2.201360 0.000000 23 H 2.643591 1.059477 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 2.659103 0.343621 -0.234777 2 6 0 1.955169 -0.926422 -0.682921 3 1 0 3.118877 0.785675 -1.126338 4 1 0 3.470478 0.183206 0.493016 5 1 0 1.461099 -0.564924 -1.645850 6 1 0 2.671214 -1.694529 -0.999902 7 6 0 0.983171 -1.504907 0.405549 8 1 0 0.757724 -2.564242 0.420944 9 6 0 0.566829 -0.634327 1.381250 10 1 0 -0.047399 -1.009617 2.196805 11 6 0 0.734253 0.770630 1.260611 12 1 0 0.092639 1.428197 1.842146 13 6 0 1.645216 1.286419 0.398052 14 1 0 1.784911 2.359655 0.294922 15 8 0 -2.043300 0.204909 0.251594 16 6 0 -1.297364 1.249746 -0.315930 17 6 0 -1.537699 -1.015326 -0.186667 18 8 0 -1.559564 2.401131 -0.095791 19 8 0 -2.006029 -2.063815 0.160214 20 6 0 -0.238285 0.638084 -1.129892 21 1 0 0.475859 1.214105 -1.700071 22 6 0 -0.342134 -0.717473 -1.032328 23 1 0 0.316180 -1.415591 -1.481488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2674404 0.9316647 0.6857998 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 833.7749755458 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= 9.77D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.002347 -0.007268 0.004721 Ang= 1.03 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. 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) = -612.598896825 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0082 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 -0.002575938 -0.009651399 0.000249982 2 6 0.024084469 -0.007009543 -0.024426856 3 1 -0.001496512 -0.003851884 -0.001855691 4 1 -0.000925843 0.001815581 0.000308602 5 1 -0.005071865 0.003471343 -0.046690969 6 1 -0.002283732 -0.001787390 -0.005536511 7 6 0.019825310 -0.038572610 -0.009086579 8 1 -0.000823294 -0.000011681 -0.000379799 9 6 -0.015899820 0.009853968 -0.021105285 10 1 0.000577012 0.000394941 0.001296963 11 6 -0.013774207 -0.010177370 -0.017998605 12 1 0.000072567 0.000142452 -0.003187506 13 6 0.002886167 0.000950141 -0.014324772 14 1 -0.000744129 0.000564517 0.002124744 15 8 -0.003498407 -0.000969441 0.000036638 16 6 0.008086375 0.002381151 0.008459625 17 6 0.012340363 0.002110260 0.008428028 18 8 -0.001157179 -0.001663675 0.002952093 19 8 -0.001634718 0.003978638 0.002993445 20 6 0.007779972 0.005510827 0.017672895 21 1 0.000050823 -0.000088277 0.008135656 22 6 -0.025313383 0.011056536 0.055702887 23 1 -0.000504032 0.031552918 0.036231013 ------------------------------------------------------------------- Cartesian Forces: Max 0.055702887 RMS 0.014388025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081657338 RMS 0.012889746 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 --- -0.03228 -0.00999 -0.00411 0.00236 0.00913 Eigenvalues --- 0.01212 0.01484 0.01583 0.01694 0.01791 Eigenvalues --- 0.02108 0.02178 0.02470 0.02712 0.03130 Eigenvalues --- 0.03514 0.03747 0.03935 0.04126 0.04453 Eigenvalues --- 0.05029 0.05158 0.05312 0.05754 0.06932 Eigenvalues --- 0.07441 0.08337 0.09082 0.10873 0.10939 Eigenvalues --- 0.11273 0.12209 0.13262 0.13948 0.14301 Eigenvalues --- 0.16332 0.18791 0.20143 0.22531 0.24220 Eigenvalues --- 0.24739 0.25292 0.26677 0.27538 0.28208 Eigenvalues --- 0.29446 0.31925 0.32346 0.33121 0.33464 Eigenvalues --- 0.33682 0.34564 0.35915 0.35962 0.35992 Eigenvalues --- 0.36623 0.37509 0.51012 0.52358 0.53437 Eigenvalues --- 0.93268 0.94168 1.15786 Eigenvectors required to have negative eigenvalues: R10 R16 A46 R5 D42 1 0.57688 0.27340 0.19992 -0.19480 -0.16971 R7 D53 D81 A44 D55 1 -0.15195 -0.15031 0.15020 -0.14639 -0.14626 RFO step: Lambda0=4.036895716D-02 Lambda=-5.06698568D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.05162374 RMS(Int)= 0.00157424 Iteration 2 RMS(Cart)= 0.00180405 RMS(Int)= 0.00059998 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00059998 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87174 -0.00465 0.00000 0.00306 0.00323 2.87497 R2 2.07154 -0.00012 0.00000 -0.00061 -0.00061 2.07093 R3 2.08191 -0.00039 0.00000 -0.00235 -0.00235 2.07956 R4 2.87667 0.00999 0.00000 -0.00163 -0.00224 2.87443 R5 2.15629 -0.04202 0.00000 0.03271 0.03271 2.18900 R6 2.07284 0.00138 0.00000 0.00098 0.00098 2.07382 R7 2.96644 0.01377 0.00000 0.02307 0.02355 2.98999 R8 2.04689 0.00013 0.00000 0.00069 0.00069 2.04758 R9 2.59330 0.00147 0.00000 0.03055 0.03087 2.62417 R10 3.98368 0.08166 0.00000 -0.15084 -0.15078 3.83290 R11 2.05559 -0.00035 0.00000 -0.00019 -0.00019 2.05540 R12 2.68347 -0.00811 0.00000 -0.03558 -0.03459 2.64888 R13 2.05472 -0.00158 0.00000 0.00127 0.00127 2.05598 R14 2.56328 -0.00254 0.00000 0.02527 0.02597 2.58925 R15 2.05450 -0.00010 0.00000 -0.00065 -0.00065 2.05385 R16 4.74413 0.05646 0.00000 -0.18228 -0.18299 4.56114 R17 2.65248 0.00436 0.00000 0.00508 0.00449 2.65697 R18 2.62983 0.00522 0.00000 -0.00417 -0.00463 2.62520 R19 2.26995 0.00300 0.00000 0.00078 0.00078 2.27073 R20 2.77624 -0.00033 0.00000 -0.00326 -0.00318 2.77306 R21 2.26688 0.00401 0.00000 0.00083 0.00083 2.26770 R22 2.82401 -0.00317 0.00000 0.00248 0.00280 2.82681 R23 2.04135 -0.00109 0.00000 -0.00176 -0.00176 2.03959 R24 2.57574 0.01301 0.00000 0.03118 0.03086 2.60661 R25 2.00212 -0.00445 0.00000 -0.00915 -0.00915 1.99297 A1 1.86655 -0.00529 0.00000 0.00613 0.00676 1.87331 A2 1.99794 0.00588 0.00000 -0.01339 -0.01344 1.98449 A3 1.90888 0.00163 0.00000 0.01688 0.01588 1.92475 A4 1.86200 0.00033 0.00000 0.00312 0.00295 1.86495 A5 1.94733 0.00718 0.00000 -0.00222 -0.00218 1.94515 A6 1.88186 -0.00923 0.00000 -0.01088 -0.01041 1.87145 A7 1.75652 -0.00902 0.00000 0.01909 0.01984 1.77637 A8 1.94772 0.00869 0.00000 -0.00388 -0.00399 1.94374 A9 1.97178 -0.00781 0.00000 -0.01889 -0.02008 1.95171 A10 1.83447 -0.00508 0.00000 -0.01412 -0.01425 1.82023 A11 2.01949 0.00798 0.00000 0.02194 0.02239 2.04188 A12 1.92466 0.00488 0.00000 -0.00238 -0.00229 1.92238 A13 2.09340 -0.00108 0.00000 -0.01360 -0.01424 2.07916 A14 2.03428 0.00722 0.00000 0.01720 0.01447 2.04875 A15 1.34762 0.04539 0.00000 0.03380 0.03471 1.38233 A16 2.14979 -0.00839 0.00000 -0.01196 -0.01170 2.13808 A17 1.81745 -0.01113 0.00000 -0.00445 -0.00474 1.81271 A18 1.62808 -0.00975 0.00000 0.04669 0.04594 1.67402 A19 2.07774 -0.00021 0.00000 -0.01695 -0.01651 2.06123 A20 2.13115 -0.00005 0.00000 0.00221 0.00076 2.13190 A21 2.06192 0.00024 0.00000 0.00841 0.00863 2.07054 A22 2.07526 0.00238 0.00000 0.00955 0.00946 2.08472 A23 2.10531 -0.00549 0.00000 -0.01325 -0.01461 2.09070 A24 2.10185 0.00307 0.00000 0.00150 0.00134 2.10319 A25 2.06707 0.00368 0.00000 -0.00858 -0.01075 2.05632 A26 2.07873 -0.00433 0.00000 -0.00259 -0.00285 2.07588 A27 1.65764 0.03064 0.00000 -0.00453 -0.00429 1.65335 A28 2.11998 -0.00212 0.00000 -0.00276 -0.00309 2.11689 A29 1.35407 -0.00821 0.00000 0.09151 0.09161 1.44567 A30 1.86879 -0.00799 0.00000 -0.01692 -0.01730 1.85149 A31 1.90952 0.00301 0.00000 0.00287 0.00248 1.91201 A32 2.12164 -0.00063 0.00000 -0.00507 -0.00519 2.11645 A33 1.87256 -0.00135 0.00000 0.00297 0.00313 1.87569 A34 2.28892 0.00201 0.00000 0.00200 0.00190 2.29082 A35 2.13351 -0.00092 0.00000 -0.00036 -0.00073 2.13278 A36 1.86932 -0.00181 0.00000 0.00252 0.00293 1.87225 A37 2.27863 0.00274 0.00000 -0.00357 -0.00389 2.27474 A38 1.66707 0.00247 0.00000 -0.00033 -0.00032 1.66675 A39 1.25302 0.00133 0.00000 0.06217 0.06261 1.31563 A40 1.84464 0.00485 0.00000 0.00765 0.00658 1.85122 A41 2.14959 0.00008 0.00000 -0.01444 -0.01617 2.13342 A42 1.89598 -0.00118 0.00000 -0.00502 -0.00487 1.89111 A43 2.23759 0.00102 0.00000 0.01881 0.01692 2.25451 A44 1.61334 0.01845 0.00000 0.06562 0.06640 1.67974 A45 1.95240 -0.02421 0.00000 0.00545 0.00437 1.95677 A46 1.21578 0.01016 0.00000 -0.02616 -0.02544 1.19035 A47 1.87515 0.00142 0.00000 -0.00510 -0.00578 1.86938 A48 2.22141 -0.00292 0.00000 -0.01495 -0.01530 2.20611 A49 2.18662 0.00151 0.00000 0.02009 0.01984 2.20646 D1 -0.75245 0.00719 0.00000 0.06774 0.06768 -0.68477 D2 1.18618 0.00004 0.00000 0.05986 0.05994 1.24612 D3 -2.91650 0.00737 0.00000 0.03889 0.03864 -2.87786 D4 -2.81077 0.00691 0.00000 0.06755 0.06737 -2.74341 D5 -0.87214 -0.00025 0.00000 0.05968 0.05962 -0.81253 D6 1.30836 0.00708 0.00000 0.03871 0.03832 1.34668 D7 1.35886 0.01362 0.00000 0.07826 0.07837 1.43723 D8 -2.98569 0.00646 0.00000 0.07039 0.07062 -2.91507 D9 -0.80519 0.01379 0.00000 0.04942 0.04933 -0.75587 D10 0.76353 0.01519 0.00000 0.08187 0.08101 0.84454 D11 -2.57445 -0.00047 0.00000 0.00392 0.00359 -2.57086 D12 -0.60762 0.00822 0.00000 -0.01997 -0.02055 -0.62817 D13 2.82502 0.01407 0.00000 0.09883 0.09830 2.92333 D14 -0.51296 -0.00159 0.00000 0.02088 0.02089 -0.49207 D15 1.45387 0.00710 0.00000 -0.00301 -0.00325 1.45061 D16 -1.41901 0.01291 0.00000 0.09478 0.09443 -1.32459 D17 1.52619 -0.00275 0.00000 0.01683 0.01701 1.54320 D18 -2.79017 0.00593 0.00000 -0.00705 -0.00713 -2.79730 D19 -2.68128 -0.00407 0.00000 -0.04389 -0.04336 -2.72464 D20 0.34926 -0.02633 0.00000 -0.12554 -0.12542 0.22384 D21 1.87224 -0.01611 0.00000 -0.05908 -0.05827 1.81397 D22 1.59025 0.00792 0.00000 -0.07033 -0.07009 1.52017 D23 -1.66239 -0.01435 0.00000 -0.15198 -0.15215 -1.81454 D24 -0.13941 -0.00412 0.00000 -0.08552 -0.08499 -0.22441 D25 -0.48831 0.00536 0.00000 -0.06523 -0.06515 -0.55346 D26 2.54223 -0.01691 0.00000 -0.14688 -0.14721 2.39502 D27 -2.21797 -0.00668 0.00000 -0.08042 -0.08006 -2.29803 D28 -3.06311 0.02246 0.00000 0.04768 0.04872 -3.01440 D29 0.25013 0.02259 0.00000 0.09047 0.09104 0.34116 D30 -0.03651 -0.00004 0.00000 -0.03689 -0.03641 -0.07292 D31 -3.00645 0.00009 0.00000 0.00590 0.00591 -3.00054 D32 1.87024 -0.02309 0.00000 -0.01255 -0.01311 1.85713 D33 -1.09970 -0.02295 0.00000 0.03025 0.02921 -1.07050 D34 -3.05444 0.00284 0.00000 0.01109 0.00996 -3.04448 D35 -1.13643 0.00793 0.00000 0.03556 0.03516 -1.10127 D36 0.97542 0.01671 0.00000 0.05008 0.05000 1.02541 D37 1.16790 -0.00487 0.00000 0.01911 0.01827 1.18617 D38 3.08592 0.00023 0.00000 0.04358 0.04346 3.12938 D39 -1.08542 0.00900 0.00000 0.05811 0.05830 -1.02712 D40 -1.02116 0.01021 0.00000 0.01658 0.01536 -1.00579 D41 0.89686 0.01531 0.00000 0.04105 0.04056 0.93742 D42 3.00870 0.02408 0.00000 0.05557 0.05540 3.06410 D43 2.75227 0.00034 0.00000 -0.02601 -0.02576 2.72651 D44 -0.34732 0.00117 0.00000 0.03386 0.03443 -0.31288 D45 -0.21916 0.00051 0.00000 0.01880 0.01914 -0.20002 D46 2.96444 0.00135 0.00000 0.07867 0.07933 3.04377 D47 -0.20094 -0.01770 0.00000 -0.11262 -0.11203 -0.31298 D48 -3.14129 -0.00142 0.00000 -0.03275 -0.03270 3.10919 D49 1.35163 0.01252 0.00000 -0.06598 -0.06620 1.28543 D50 2.98329 -0.01683 0.00000 -0.05203 -0.05138 2.93191 D51 0.04295 -0.00055 0.00000 0.02785 0.02795 0.07090 D52 -1.74732 0.01339 0.00000 -0.00538 -0.00555 -1.75287 D53 2.88834 -0.00422 0.00000 0.05613 0.05613 2.94447 D54 -1.24556 -0.00509 0.00000 0.03478 0.03471 -1.21085 D55 0.94872 -0.00484 0.00000 0.05993 0.06001 1.00873 D56 0.82799 -0.00192 0.00000 0.06570 0.06595 0.89393 D57 2.97727 -0.00278 0.00000 0.04436 0.04452 3.02180 D58 -1.11163 -0.00254 0.00000 0.06951 0.06982 -1.04181 D59 -1.25663 0.00154 0.00000 0.04635 0.04632 -1.21031 D60 0.89266 0.00068 0.00000 0.02500 0.02490 0.91755 D61 3.08694 0.00092 0.00000 0.05016 0.05020 3.13713 D62 3.12515 -0.00361 0.00000 -0.00744 -0.00679 3.11836 D63 -0.02785 -0.00176 0.00000 -0.01638 -0.01596 -0.04381 D64 3.14046 0.00064 0.00000 0.00200 0.00160 -3.14113 D65 0.05590 0.00032 0.00000 0.02519 0.02490 0.08080 D66 -1.91007 -0.00314 0.00000 -0.00664 -0.00585 -1.91593 D67 3.11948 -0.00635 0.00000 -0.08264 -0.08160 3.03788 D68 -0.01431 0.00279 0.00000 0.00039 0.00006 -0.01425 D69 1.21861 -0.00108 0.00000 -0.01681 -0.01634 1.20227 D70 -0.03502 -0.00429 0.00000 -0.09282 -0.09209 -0.12711 D71 3.11437 0.00485 0.00000 -0.00979 -0.01042 3.10395 D72 1.92212 -0.01728 0.00000 0.00411 0.00411 1.92622 D73 -0.06465 0.00155 0.00000 -0.02451 -0.02431 -0.08896 D74 3.07611 0.01168 0.00000 0.02811 0.02736 3.10348 D75 -1.15598 -0.01745 0.00000 0.02976 0.02981 -1.12617 D76 3.14045 0.00138 0.00000 0.00114 0.00139 -3.14135 D77 -0.00198 0.01152 0.00000 0.05375 0.05306 0.05108 D78 0.07390 -0.01055 0.00000 -0.05966 -0.06058 0.01333 D79 1.81968 0.00181 0.00000 0.01529 0.01492 1.83460 D80 -1.32111 -0.00807 0.00000 -0.03597 -0.03674 -1.35785 D81 -1.69832 -0.01483 0.00000 -0.06058 -0.06111 -1.75943 D82 0.04745 -0.00247 0.00000 0.01437 0.01439 0.06184 D83 -3.09333 -0.01235 0.00000 -0.03689 -0.03727 -3.13061 D84 1.45158 -0.00509 0.00000 0.02807 0.02822 1.47979 D85 -3.08584 0.00727 0.00000 0.10303 0.10372 -2.98212 D86 0.05657 -0.00261 0.00000 0.05176 0.05205 0.10862 Item Value Threshold Converged? Maximum Force 0.081657 0.000450 NO RMS Force 0.012890 0.000300 NO Maximum Displacement 0.205683 0.001800 NO RMS Displacement 0.051174 0.001200 NO Predicted change in Energy=-5.443514D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596260 -0.457529 -0.325932 2 6 0 0.715185 1.026019 -0.010497 3 1 0 1.583361 -0.905629 -0.165260 4 1 0 0.316862 -0.666897 -1.369536 5 1 0 1.412762 1.015964 0.914220 6 1 0 1.293101 1.553366 -0.780073 7 6 0 -0.702816 1.705155 0.167042 8 1 0 -0.800441 2.772186 0.005914 9 6 0 -1.801956 0.865703 0.291774 10 1 0 -2.792386 1.315231 0.292945 11 6 0 -1.674525 -0.479764 0.663684 12 1 0 -2.519422 -0.990684 1.120643 13 6 0 -0.458235 -1.102188 0.560721 14 1 0 -0.324957 -2.135504 0.870139 15 8 0 -1.984064 0.957018 3.332069 16 6 0 -1.126262 -0.154994 3.265227 17 6 0 -1.387999 2.042432 2.702424 18 8 0 -1.425788 -1.204724 3.767466 19 8 0 -1.925574 3.112696 2.627671 20 6 0 0.056444 0.246663 2.494994 21 1 0 0.913327 -0.398927 2.377255 22 6 0 -0.107132 1.558184 2.100304 23 1 0 0.568450 2.127716 1.524564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521367 0.000000 3 H 1.095891 2.123428 0.000000 4 H 1.100458 2.207173 1.763886 0.000000 5 H 2.091849 1.158368 2.210634 3.041145 0.000000 6 H 2.176127 1.097419 2.551255 2.496012 1.781501 7 C 2.570569 1.582237 3.486148 3.004572 2.347111 8 H 3.534396 2.312248 4.386130 3.868788 2.967761 9 C 2.807837 2.540289 3.847970 3.098098 3.277870 10 H 3.874095 3.532531 4.928421 4.044762 4.261316 11 C 2.477156 2.903897 3.388559 2.852127 3.439668 12 H 3.476249 3.976085 4.300419 3.788184 4.419425 13 C 1.521085 2.496492 2.175729 2.125123 2.848186 14 H 2.257173 3.442767 2.495260 2.754067 3.599078 15 O 4.694676 4.296912 5.331724 5.480552 4.169879 16 C 3.994375 3.939046 4.435510 4.881156 3.653084 17 C 4.399776 3.580002 5.073820 5.179563 3.477869 18 O 4.626325 4.881903 4.960924 5.451135 4.596720 19 O 5.275407 4.276419 6.021629 5.940666 4.298451 20 C 2.957180 2.705332 3.276615 3.979573 2.220421 21 H 2.722349 2.787668 2.677700 3.803423 2.095668 22 C 3.231792 2.326991 3.749790 4.143736 2.002717 23 H 3.179402 1.895173 3.617559 4.031002 1.523606 6 7 8 9 10 6 H 0.000000 7 C 2.214441 0.000000 8 H 2.546805 1.083535 0.000000 9 C 3.346807 1.388650 2.172424 0.000000 10 H 4.230753 2.129365 2.484542 1.087670 0.000000 11 C 3.876191 2.442283 3.431015 1.401726 2.146874 12 H 4.961878 3.387766 4.284472 2.155911 2.465124 13 C 3.452082 2.845344 3.928828 2.398023 3.371036 14 H 4.353053 3.922727 5.005836 3.394595 4.281230 15 O 5.291989 3.495525 3.969773 3.047112 3.165118 16 C 5.013607 3.638435 4.392910 3.215557 3.711063 17 C 4.422133 2.647903 2.854633 2.714274 2.882137 18 O 5.973233 4.685417 5.509641 4.063078 4.504449 19 O 4.940050 3.087232 2.873235 3.243558 3.071350 20 C 3.736690 2.850094 3.648018 2.948057 3.755887 21 H 3.731540 3.453132 4.314652 3.649833 4.584212 22 C 3.202694 2.028285 2.518124 2.573468 3.245945 23 H 2.483213 1.907233 2.143712 2.954873 3.670454 11 12 13 14 15 11 C 0.000000 12 H 1.087980 0.000000 13 C 1.370174 2.138794 0.000000 14 H 2.146028 2.487779 1.086851 0.000000 15 O 3.046381 2.995089 3.774765 4.286890 0.000000 16 C 2.678449 2.690448 2.942412 3.209510 1.406010 17 C 3.255768 3.603046 3.916629 4.684279 1.389197 18 O 3.197014 2.871850 3.351101 3.236152 2.274725 19 O 4.101955 4.411521 4.918395 5.761466 2.268599 20 C 2.622527 3.170955 2.413650 2.908667 2.317104 21 H 3.104809 3.703109 2.382342 2.611598 3.338433 22 C 2.945137 3.643571 3.093731 3.899242 2.324116 23 H 3.545561 4.407099 3.523543 4.404713 3.339601 16 17 18 19 20 16 C 0.000000 17 C 2.283404 0.000000 18 O 1.201621 3.417567 0.000000 19 O 3.423912 1.200016 4.493220 0.000000 20 C 1.467440 2.313920 2.433664 3.487139 0.000000 21 H 2.237839 3.370767 2.837861 4.522561 1.079305 22 C 2.308820 1.495882 3.485963 2.449766 1.379356 23 H 3.333575 2.285240 4.484724 2.899515 2.177670 21 22 23 21 H 0.000000 22 C 2.224483 0.000000 23 H 2.688856 1.054635 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 2.616455 0.396077 -0.245892 2 6 0 1.986544 -0.903789 -0.723506 3 1 0 3.063722 0.882654 -1.120061 4 1 0 3.424173 0.252892 0.487661 5 1 0 1.533869 -0.587072 -1.741638 6 1 0 2.751215 -1.645843 -0.986112 7 6 0 0.990669 -1.503936 0.349587 8 1 0 0.779301 -2.566577 0.336772 9 6 0 0.615870 -0.681243 1.403651 10 1 0 0.030585 -1.116752 2.210372 11 6 0 0.742519 0.713424 1.342805 12 1 0 0.112819 1.335748 1.975175 13 6 0 1.566544 1.281925 0.407302 14 1 0 1.660151 2.361118 0.318846 15 8 0 -2.050308 0.215783 0.232441 16 6 0 -1.283656 1.255266 -0.323062 17 6 0 -1.552750 -1.008634 -0.195469 18 8 0 -1.547306 2.407825 -0.108610 19 8 0 -2.040730 -2.051071 0.144000 20 6 0 -0.203726 0.638401 -1.101912 21 1 0 0.473380 1.220161 -1.708526 22 6 0 -0.318304 -0.731926 -0.993742 23 1 0 0.316539 -1.450013 -1.433719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2603514 0.9303307 0.6877542 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 832.8808095171 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= 9.49D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006248 0.000670 -0.001812 Ang= -0.75 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. 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) = -612.605055856 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0084 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 -0.000466652 -0.009455881 0.001896368 2 6 0.023222474 -0.004406284 -0.022140291 3 1 -0.001397775 -0.003613541 -0.001811362 4 1 -0.000647772 0.002170106 -0.000229356 5 1 -0.015679577 0.006184054 -0.042178003 6 1 -0.002884141 -0.002526086 -0.005424131 7 6 0.022441897 -0.041645786 -0.006354021 8 1 -0.001152586 -0.000019232 -0.000677687 9 6 -0.014103689 0.014980730 -0.019824399 10 1 0.000366198 0.000377355 0.001735728 11 6 -0.008098553 -0.012882475 -0.015320103 12 1 0.000183559 0.000093894 -0.003496305 13 6 -0.000640129 0.005283620 -0.009737203 14 1 -0.000649927 0.000835079 0.002677185 15 8 -0.002047734 -0.000793650 0.000551578 16 6 0.005901002 0.001787930 0.007590394 17 6 0.009080832 0.000752729 0.003772075 18 8 -0.000381944 -0.001217250 0.002523894 19 8 -0.000633677 0.003771102 0.003008917 20 6 0.006037384 0.003229709 0.012225056 21 1 0.001480446 0.001342993 0.007282900 22 6 -0.027400599 0.005116152 0.046769351 23 1 0.007470964 0.030634732 0.037159413 ------------------------------------------------------------------- Cartesian Forces: Max 0.046769351 RMS 0.013622797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074002423 RMS 0.011260327 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02143 -0.01165 0.00167 0.00241 0.00897 Eigenvalues --- 0.01249 0.01411 0.01519 0.01675 0.01779 Eigenvalues --- 0.01955 0.02182 0.02617 0.02629 0.03096 Eigenvalues --- 0.03665 0.03842 0.03996 0.04269 0.04507 Eigenvalues --- 0.05075 0.05120 0.05441 0.06842 0.07117 Eigenvalues --- 0.07510 0.08477 0.09089 0.10841 0.10886 Eigenvalues --- 0.11279 0.12104 0.13172 0.13858 0.14152 Eigenvalues --- 0.15869 0.18175 0.19104 0.22493 0.24206 Eigenvalues --- 0.24731 0.25269 0.26657 0.27524 0.28159 Eigenvalues --- 0.29423 0.31811 0.32024 0.33132 0.33307 Eigenvalues --- 0.33684 0.34193 0.35910 0.35961 0.35989 Eigenvalues --- 0.36271 0.37494 0.50945 0.52206 0.53288 Eigenvalues --- 0.93267 0.94139 1.13105 Eigenvectors required to have negative eigenvalues: R10 D23 D24 D22 D42 1 -0.48314 0.27580 0.24519 0.18407 0.17712 D84 D20 D26 D36 R7 1 -0.16941 0.16618 0.16351 0.14847 0.14188 RFO step: Lambda0=4.632500432D-02 Lambda=-5.17589841D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.04745821 RMS(Int)= 0.00356724 Iteration 2 RMS(Cart)= 0.00601530 RMS(Int)= 0.00053795 Iteration 3 RMS(Cart)= 0.00000951 RMS(Int)= 0.00053791 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87497 -0.00286 0.00000 -0.00099 -0.00035 2.87462 R2 2.07093 -0.00005 0.00000 -0.00001 -0.00001 2.07092 R3 2.07956 -0.00003 0.00000 0.00180 0.00180 2.08137 R4 2.87443 0.00853 0.00000 -0.00503 -0.00475 2.86969 R5 2.18900 -0.04317 0.00000 -0.00689 -0.00689 2.18211 R6 2.07382 0.00107 0.00000 -0.00241 -0.00241 2.07141 R7 2.98999 0.00555 0.00000 0.01589 0.01571 3.00571 R8 2.04758 0.00018 0.00000 0.00165 0.00165 2.04923 R9 2.62417 -0.00040 0.00000 -0.00953 -0.00984 2.61433 R10 3.83290 0.07400 0.00000 0.01141 0.01213 3.84503 R11 2.05540 -0.00018 0.00000 -0.00081 -0.00081 2.05459 R12 2.64888 -0.00477 0.00000 0.02199 0.02184 2.67072 R13 2.05598 -0.00165 0.00000 -0.00060 -0.00060 2.05539 R14 2.58925 -0.00389 0.00000 -0.01202 -0.01181 2.57745 R15 2.05385 -0.00011 0.00000 0.00173 0.00173 2.05558 R16 4.56114 0.04443 0.00000 0.24558 0.24476 4.80590 R17 2.65697 0.00417 0.00000 0.00929 0.00943 2.66640 R18 2.62520 0.00492 0.00000 -0.00801 -0.00784 2.61736 R19 2.27073 0.00221 0.00000 0.00001 0.00001 2.27075 R20 2.77306 0.00022 0.00000 -0.00683 -0.00691 2.76614 R21 2.26770 0.00346 0.00000 0.00013 0.00013 2.26783 R22 2.82681 -0.00364 0.00000 0.00903 0.00901 2.83582 R23 2.03959 -0.00042 0.00000 -0.00233 -0.00233 2.03726 R24 2.60661 0.00833 0.00000 -0.00818 -0.00849 2.59812 R25 1.99297 0.00105 0.00000 0.02797 0.02797 2.02095 A1 1.87331 -0.00293 0.00000 0.01323 0.01325 1.88655 A2 1.98449 0.00322 0.00000 0.00716 0.00746 1.99195 A3 1.92475 0.00134 0.00000 -0.01124 -0.01194 1.91281 A4 1.86495 0.00014 0.00000 -0.00337 -0.00355 1.86140 A5 1.94515 0.00514 0.00000 -0.00852 -0.00805 1.93710 A6 1.87145 -0.00661 0.00000 0.00253 0.00259 1.87405 A7 1.77637 -0.00420 0.00000 -0.00168 -0.00182 1.77455 A8 1.94374 0.00674 0.00000 0.01386 0.01414 1.95788 A9 1.95171 -0.00536 0.00000 -0.01953 -0.02092 1.93078 A10 1.82023 -0.00312 0.00000 0.03337 0.03319 1.85342 A11 2.04188 0.00155 0.00000 -0.02169 -0.02188 2.02000 A12 1.92238 0.00447 0.00000 -0.00017 0.00055 1.92293 A13 2.07916 -0.00110 0.00000 -0.00335 -0.00281 2.07635 A14 2.04875 0.00495 0.00000 0.02098 0.02002 2.06877 A15 1.38233 0.03857 0.00000 0.01114 0.01156 1.39389 A16 2.13808 -0.00735 0.00000 -0.01137 -0.01157 2.12651 A17 1.81271 -0.00861 0.00000 -0.02441 -0.02463 1.78808 A18 1.67402 -0.00827 0.00000 -0.01194 -0.01233 1.66170 A19 2.06123 0.00032 0.00000 0.00728 0.00764 2.06887 A20 2.13190 -0.00055 0.00000 -0.01336 -0.01461 2.11729 A21 2.07054 0.00025 0.00000 0.01284 0.01315 2.08370 A22 2.08472 0.00157 0.00000 0.01264 0.01247 2.09718 A23 2.09070 -0.00408 0.00000 -0.01118 -0.01171 2.07899 A24 2.10319 0.00240 0.00000 0.00254 0.00236 2.10555 A25 2.05632 0.00068 0.00000 0.03866 0.03696 2.09328 A26 2.07588 -0.00254 0.00000 -0.01452 -0.01441 2.06147 A27 1.65335 0.02635 0.00000 -0.01497 -0.01438 1.63898 A28 2.11689 -0.00144 0.00000 -0.01128 -0.01092 2.10597 A29 1.44567 -0.00588 0.00000 -0.06371 -0.06276 1.38291 A30 1.85149 -0.00817 0.00000 0.03701 0.03700 1.88849 A31 1.91201 0.00269 0.00000 -0.00592 -0.00588 1.90613 A32 2.11645 0.00022 0.00000 -0.00560 -0.00549 2.11096 A33 1.87569 -0.00185 0.00000 0.00355 0.00333 1.87902 A34 2.29082 0.00166 0.00000 0.00199 0.00210 2.29292 A35 2.13278 0.00022 0.00000 0.00543 0.00540 2.13818 A36 1.87225 -0.00238 0.00000 0.00284 0.00265 1.87490 A37 2.27474 0.00226 0.00000 -0.01009 -0.01012 2.26461 A38 1.66675 0.00137 0.00000 0.02268 0.02323 1.68999 A39 1.31563 0.00186 0.00000 -0.04349 -0.04296 1.27267 A40 1.85122 0.00475 0.00000 -0.02048 -0.02149 1.82973 A41 2.13342 0.00055 0.00000 -0.00726 -0.00704 2.12639 A42 1.89111 -0.00091 0.00000 0.00109 0.00118 1.89229 A43 2.25451 -0.00042 0.00000 0.01076 0.00919 2.26369 A44 1.67974 0.01345 0.00000 0.05518 0.05523 1.73497 A45 1.95677 -0.02171 0.00000 -0.01194 -0.01185 1.94492 A46 1.19035 0.01383 0.00000 -0.05568 -0.05380 1.13655 A47 1.86938 0.00259 0.00000 -0.00184 -0.00177 1.86761 A48 2.20611 -0.00288 0.00000 -0.04236 -0.04084 2.16527 A49 2.20646 -0.00023 0.00000 0.04471 0.04308 2.24954 D1 -0.68477 0.00341 0.00000 -0.06789 -0.06784 -0.75261 D2 1.24612 0.00028 0.00000 -0.02569 -0.02540 1.22072 D3 -2.87786 0.00716 0.00000 -0.03002 -0.02977 -2.90763 D4 -2.74341 0.00330 0.00000 -0.07668 -0.07682 -2.82023 D5 -0.81253 0.00017 0.00000 -0.03448 -0.03438 -0.84691 D6 1.34668 0.00705 0.00000 -0.03880 -0.03875 1.30793 D7 1.43723 0.00865 0.00000 -0.07668 -0.07656 1.36067 D8 -2.91507 0.00551 0.00000 -0.03448 -0.03412 -2.94919 D9 -0.75587 0.01239 0.00000 -0.03881 -0.03848 -0.79435 D10 0.84454 0.01145 0.00000 -0.03508 -0.03547 0.80907 D11 -2.57086 -0.00172 0.00000 0.01361 0.01376 -2.55709 D12 -0.62817 0.00433 0.00000 0.04358 0.04410 -0.58408 D13 2.92333 0.01196 0.00000 -0.03136 -0.03180 2.89153 D14 -0.49207 -0.00121 0.00000 0.01733 0.01743 -0.47464 D15 1.45061 0.00484 0.00000 0.04730 0.04776 1.49838 D16 -1.32459 0.01098 0.00000 -0.03855 -0.03889 -1.36348 D17 1.54320 -0.00219 0.00000 0.01015 0.01034 1.55354 D18 -2.79730 0.00386 0.00000 0.04012 0.04067 -2.75663 D19 -2.72464 -0.00338 0.00000 0.05883 0.05894 -2.66570 D20 0.22384 -0.02364 0.00000 0.09230 0.09236 0.31620 D21 1.81397 -0.01413 0.00000 0.08063 0.08079 1.89476 D22 1.52017 0.00523 0.00000 0.09146 0.09147 1.61164 D23 -1.81454 -0.01503 0.00000 0.12493 0.12489 -1.68965 D24 -0.22441 -0.00551 0.00000 0.11325 0.11332 -0.11109 D25 -0.55346 0.00478 0.00000 0.06263 0.06265 -0.49081 D26 2.39502 -0.01548 0.00000 0.09610 0.09607 2.49109 D27 -2.29803 -0.00596 0.00000 0.08442 0.08449 -2.21354 D28 -3.01440 0.01978 0.00000 -0.01765 -0.01751 -3.03190 D29 0.34116 0.01967 0.00000 -0.05596 -0.05566 0.28550 D30 -0.07292 -0.00040 0.00000 0.01816 0.01810 -0.05482 D31 -3.00054 -0.00052 0.00000 -0.02015 -0.02005 -3.02060 D32 1.85713 -0.01957 0.00000 -0.02459 -0.02447 1.83266 D33 -1.07050 -0.01969 0.00000 -0.06290 -0.06262 -1.13312 D34 -3.04448 0.00274 0.00000 0.00596 0.00626 -3.03821 D35 -1.10127 0.00607 0.00000 0.02704 0.02747 -1.07380 D36 1.02541 0.01375 0.00000 0.06608 0.06765 1.09306 D37 1.18617 -0.00375 0.00000 0.00533 0.00511 1.19128 D38 3.12938 -0.00042 0.00000 0.02641 0.02631 -3.12749 D39 -1.02712 0.00725 0.00000 0.06545 0.06649 -0.96063 D40 -1.00579 0.00988 0.00000 0.02947 0.02873 -0.97706 D41 0.93742 0.01321 0.00000 0.05055 0.04993 0.98735 D42 3.06410 0.02088 0.00000 0.08959 0.09011 -3.12897 D43 2.72651 0.00113 0.00000 0.00540 0.00540 2.73191 D44 -0.31288 0.00224 0.00000 -0.03928 -0.03912 -0.35201 D45 -0.20002 0.00100 0.00000 -0.03243 -0.03238 -0.23240 D46 3.04377 0.00212 0.00000 -0.07711 -0.07691 2.96686 D47 -0.31298 -0.01571 0.00000 0.08475 0.08533 -0.22764 D48 3.10919 -0.00204 0.00000 0.03512 0.03513 -3.13886 D49 1.28543 0.01107 0.00000 0.03003 0.02826 1.31369 D50 2.93191 -0.01453 0.00000 0.03900 0.03999 2.97191 D51 0.07090 -0.00086 0.00000 -0.01063 -0.01021 0.06069 D52 -1.75287 0.01225 0.00000 -0.01572 -0.01708 -1.76995 D53 2.94447 -0.00448 0.00000 0.02567 0.02578 2.97025 D54 -1.21085 -0.00434 0.00000 0.01468 0.01431 -1.19654 D55 1.00873 -0.00499 0.00000 0.02105 0.02146 1.03018 D56 0.89393 -0.00240 0.00000 -0.01302 -0.01367 0.88027 D57 3.02180 -0.00226 0.00000 -0.02401 -0.02514 2.99666 D58 -1.04181 -0.00291 0.00000 -0.01764 -0.01799 -1.05980 D59 -1.21031 0.00083 0.00000 0.01443 0.01461 -1.19570 D60 0.91755 0.00097 0.00000 0.00344 0.00314 0.92069 D61 3.13713 0.00032 0.00000 0.00981 0.01028 -3.13577 D62 3.11836 -0.00314 0.00000 0.01765 0.01770 3.13606 D63 -0.04381 -0.00155 0.00000 0.01521 0.01520 -0.02861 D64 -3.14113 0.00113 0.00000 -0.02804 -0.02802 3.11404 D65 0.08080 -0.00014 0.00000 -0.00612 -0.00600 0.07480 D66 -1.91593 -0.00257 0.00000 -0.00622 -0.00555 -1.92147 D67 3.03788 -0.00561 0.00000 0.03066 0.03043 3.06831 D68 -0.01425 0.00287 0.00000 -0.01930 -0.01946 -0.03371 D69 1.20227 -0.00079 0.00000 -0.00912 -0.00853 1.19375 D70 -0.12711 -0.00383 0.00000 0.02776 0.02745 -0.09966 D71 3.10395 0.00464 0.00000 -0.02220 -0.02244 3.08151 D72 1.92622 -0.01547 0.00000 0.00187 0.00246 1.92869 D73 -0.08896 0.00200 0.00000 -0.00642 -0.00658 -0.09553 D74 3.10348 0.01258 0.00000 -0.01860 -0.01855 3.08493 D75 -1.12617 -0.01672 0.00000 0.02514 0.02558 -1.10059 D76 -3.14135 0.00075 0.00000 0.01685 0.01654 -3.12481 D77 0.05108 0.01133 0.00000 0.00468 0.00457 0.05565 D78 0.01333 -0.00736 0.00000 -0.02527 -0.02504 -0.01171 D79 1.83460 0.00035 0.00000 0.03272 0.03305 1.86765 D80 -1.35785 -0.01032 0.00000 0.04163 0.04253 -1.31531 D81 -1.75943 -0.01045 0.00000 -0.04279 -0.04270 -1.80213 D82 0.06184 -0.00273 0.00000 0.01521 0.01539 0.07723 D83 -3.13061 -0.01341 0.00000 0.02412 0.02487 -3.10574 D84 1.47979 -0.00126 0.00000 -0.09604 -0.09663 1.38316 D85 -2.98212 0.00645 0.00000 -0.03804 -0.03855 -3.02067 D86 0.10862 -0.00422 0.00000 -0.02913 -0.02907 0.07955 Item Value Threshold Converged? Maximum Force 0.074002 0.000450 NO RMS Force 0.011260 0.000300 NO Maximum Displacement 0.233048 0.001800 NO RMS Displacement 0.050826 0.001200 NO Predicted change in Energy=-2.830276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604939 -0.470975 -0.377698 2 6 0 0.743557 0.993006 0.011584 3 1 0 1.576402 -0.955993 -0.229433 4 1 0 0.329173 -0.632458 -1.431730 5 1 0 1.361189 0.918628 0.984403 6 1 0 1.360496 1.553776 -0.700074 7 6 0 -0.687284 1.673285 0.152184 8 1 0 -0.780738 2.740002 -0.019040 9 6 0 -1.795186 0.857778 0.298534 10 1 0 -2.781506 1.315163 0.290528 11 6 0 -1.663822 -0.501066 0.664130 12 1 0 -2.492630 -1.021998 1.138178 13 6 0 -0.466048 -1.125973 0.476722 14 1 0 -0.337731 -2.171830 0.746815 15 8 0 -1.977290 0.993141 3.401914 16 6 0 -1.107757 -0.114759 3.315972 17 6 0 -1.409145 2.070670 2.742751 18 8 0 -1.393360 -1.165387 3.824420 19 8 0 -1.961847 3.131428 2.645180 20 6 0 0.053173 0.292382 2.522794 21 1 0 0.895404 -0.362957 2.369760 22 6 0 -0.136646 1.589742 2.109179 23 1 0 0.490849 2.195888 1.490686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521183 0.000000 3 H 1.095886 2.133147 0.000000 4 H 1.101412 2.212917 1.762321 0.000000 5 H 2.087638 1.154721 2.243640 3.051005 0.000000 6 H 2.185042 1.096145 2.562627 2.525582 1.800244 7 C 2.558997 1.590551 3.490416 2.976310 2.336309 8 H 3.515553 2.318708 4.388707 3.821136 2.985323 9 C 2.825504 2.558484 3.864728 3.118897 3.230608 10 H 3.886492 3.550727 4.941647 4.054100 4.219079 11 C 2.496715 2.907497 3.391823 2.895155 3.356903 12 H 3.492340 3.975218 4.293220 3.836501 4.317592 13 C 1.518574 2.483862 2.167753 2.125588 2.788715 14 H 2.246344 3.424316 2.468852 2.749634 3.534644 15 O 4.805935 4.347108 5.441924 5.597005 4.122542 16 C 4.086981 3.946326 4.525736 4.987330 3.549619 17 C 4.500410 3.640708 5.187298 5.268296 3.477605 18 O 4.704593 4.874710 5.029618 5.556820 4.471729 19 O 5.357563 4.339111 6.122876 6.003066 4.324029 20 C 3.049592 2.696976 3.384290 4.070598 2.114175 21 H 2.764880 2.724461 2.751591 3.852866 1.943870 22 C 3.313768 2.351756 3.858031 4.206329 1.989729 23 H 3.258226 1.923156 3.751212 4.070160 1.626409 6 7 8 9 10 6 H 0.000000 7 C 2.221268 0.000000 8 H 2.540831 1.084406 0.000000 9 C 3.382301 1.383444 2.161648 0.000000 10 H 4.265491 2.129121 2.475696 1.087240 0.000000 11 C 3.902554 2.437932 3.427985 1.413285 2.165059 12 H 4.986017 3.390576 4.292129 2.173704 2.502855 13 C 3.449951 2.826679 3.910316 2.394500 3.369741 14 H 4.342534 3.906492 4.990880 3.391705 4.282447 15 O 5.318030 3.561946 4.023207 3.111665 3.229734 16 C 5.000491 3.658340 4.402149 3.243968 3.741580 17 C 4.448723 2.718462 2.910394 2.755782 2.909908 18 O 5.953874 4.694882 5.513580 4.084916 4.535247 19 O 4.971687 3.156853 2.940459 3.271698 3.084647 20 C 3.699607 2.841648 3.625903 2.946768 3.750266 21 H 3.648843 3.401297 4.259597 3.608247 4.545212 22 C 3.183494 2.034702 2.503452 2.562219 3.221517 23 H 2.442954 1.858144 2.047503 2.904776 3.595047 11 12 13 14 15 11 C 0.000000 12 H 1.087665 0.000000 13 C 1.363926 2.134331 0.000000 14 H 2.134668 2.473634 1.087765 0.000000 15 O 3.134706 3.074225 3.915514 4.444631 0.000000 16 C 2.736916 2.735643 3.081507 3.380096 1.410999 17 C 3.316527 3.648725 4.030242 4.809417 1.385047 18 O 3.240665 2.906003 3.473981 3.405720 2.275682 19 O 4.148300 4.450139 5.006505 5.862259 2.268294 20 C 2.651842 3.182117 2.543174 3.062555 2.320926 21 H 3.078617 3.664683 2.453434 2.725177 3.340167 22 C 2.965116 3.648930 3.185676 4.005733 2.327030 23 H 3.549558 4.402295 3.602574 4.507422 3.345311 16 17 18 19 20 16 C 0.000000 17 C 2.279368 0.000000 18 O 1.201627 3.412085 0.000000 19 O 3.423034 1.200086 4.491815 0.000000 20 C 1.463781 2.312804 2.431415 3.483600 0.000000 21 H 2.229254 3.372329 2.828139 4.522219 1.078073 22 C 2.303200 1.500653 3.480247 2.448561 1.374864 23 H 3.350568 2.278887 4.504968 2.867718 2.209105 21 22 23 21 H 0.000000 22 C 2.223974 0.000000 23 H 2.735713 1.069438 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 2.683738 0.332962 -0.259047 2 6 0 1.968356 -0.903351 -0.782265 3 1 0 3.144296 0.845762 -1.111038 4 1 0 3.494267 0.116021 0.454456 5 1 0 1.451902 -0.491221 -1.729263 6 1 0 2.669427 -1.672435 -1.126565 7 6 0 0.999296 -1.501858 0.327943 8 1 0 0.772532 -2.562151 0.310800 9 6 0 0.630894 -0.693788 1.388707 10 1 0 0.054494 -1.132009 2.199765 11 6 0 0.801529 0.708236 1.337839 12 1 0 0.192570 1.355933 1.964475 13 6 0 1.688309 1.236992 0.446586 14 1 0 1.841318 2.312339 0.387838 15 8 0 -2.096509 0.257155 0.231366 16 6 0 -1.293291 1.271838 -0.330931 17 6 0 -1.620520 -0.978506 -0.174752 18 8 0 -1.524412 2.431763 -0.118651 19 8 0 -2.113170 -2.010677 0.188740 20 6 0 -0.232584 0.622089 -1.102541 21 1 0 0.475305 1.188948 -1.685467 22 6 0 -0.370200 -0.739377 -0.969406 23 1 0 0.243453 -1.518541 -1.369444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2683992 0.8956128 0.6713565 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 827.8511934840 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= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.000036 -0.006045 0.010365 Ang= 1.38 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. 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) = -612.607603171 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0085 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 -0.001939941 -0.008278742 0.001294903 2 6 0.014094338 -0.007134331 -0.016094556 3 1 -0.000988046 -0.002659890 -0.001561641 4 1 -0.000415763 0.002664506 0.000030893 5 1 -0.011824645 0.010339363 -0.044671306 6 1 -0.001833519 -0.001759576 -0.004414241 7 6 0.017755838 -0.036976421 -0.010972212 8 1 -0.001167157 -0.000410157 -0.002391243 9 6 -0.009559889 0.012178595 -0.019430191 10 1 0.000319989 0.000347504 0.002334853 11 6 -0.004609784 -0.008514414 -0.016129582 12 1 0.000083730 0.000525104 -0.002975194 13 6 -0.001485965 -0.002178488 -0.007823155 14 1 -0.000486286 0.000811903 0.002865060 15 8 -0.001327161 -0.000804595 0.001104014 16 6 0.004076714 0.001741119 0.006216879 17 6 0.007170061 -0.001982795 -0.002664371 18 8 -0.000078665 -0.001206209 0.002572671 19 8 -0.000204041 0.004532771 0.003812064 20 6 0.005970381 0.007246922 0.016007802 21 1 0.001113143 0.000105464 0.006727709 22 6 -0.019436519 0.009765939 0.045695491 23 1 0.004773184 0.021646430 0.040465354 ------------------------------------------------------------------- Cartesian Forces: Max 0.045695491 RMS 0.012620676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076603988 RMS 0.010933406 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01805 -0.00345 0.00239 0.00419 0.00925 Eigenvalues --- 0.01085 0.01316 0.01574 0.01740 0.01861 Eigenvalues --- 0.02174 0.02342 0.02448 0.03068 0.03254 Eigenvalues --- 0.03495 0.03859 0.03983 0.04325 0.04506 Eigenvalues --- 0.05098 0.05193 0.05576 0.06848 0.07380 Eigenvalues --- 0.07734 0.08781 0.09389 0.10778 0.10994 Eigenvalues --- 0.11392 0.12155 0.12918 0.13849 0.14217 Eigenvalues --- 0.15532 0.17468 0.18992 0.22479 0.24209 Eigenvalues --- 0.24777 0.25382 0.26696 0.27538 0.28143 Eigenvalues --- 0.29399 0.31319 0.31970 0.33135 0.33236 Eigenvalues --- 0.33675 0.33878 0.35910 0.35961 0.35991 Eigenvalues --- 0.36138 0.37489 0.50951 0.52308 0.53260 Eigenvalues --- 0.93267 0.94117 1.11728 Eigenvectors required to have negative eigenvalues: R10 R16 D83 D80 D74 1 0.51786 0.46507 0.22835 0.20249 -0.20028 D77 D47 D10 A46 D86 1 -0.19052 0.16512 -0.16107 -0.14710 0.14413 RFO step: Lambda0=3.350350083D-02 Lambda=-7.22381685D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.05296594 RMS(Int)= 0.00253327 Iteration 2 RMS(Cart)= 0.00275132 RMS(Int)= 0.00126118 Iteration 3 RMS(Cart)= 0.00000607 RMS(Int)= 0.00126117 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87462 -0.00330 0.00000 0.00271 0.00302 2.87764 R2 2.07092 0.00009 0.00000 0.00027 0.00027 2.07119 R3 2.08137 -0.00032 0.00000 -0.00341 -0.00341 2.07796 R4 2.86969 0.00814 0.00000 0.00033 0.00006 2.86975 R5 2.18211 -0.04461 0.00000 -0.07369 -0.07369 2.10842 R6 2.07141 0.00093 0.00000 -0.00104 -0.00104 2.07038 R7 3.00571 0.00076 0.00000 -0.03370 -0.03364 2.97206 R8 2.04923 0.00008 0.00000 0.00025 0.00025 2.04948 R9 2.61433 -0.00269 0.00000 0.02679 0.02751 2.64184 R10 3.84503 0.07660 0.00000 -0.04780 -0.04736 3.79767 R11 2.05459 -0.00016 0.00000 0.00090 0.00090 2.05549 R12 2.67072 -0.00460 0.00000 -0.02802 -0.02668 2.64404 R13 2.05539 -0.00162 0.00000 0.00055 0.00055 2.05594 R14 2.57745 -0.00508 0.00000 0.02397 0.02463 2.60207 R15 2.05558 -0.00013 0.00000 -0.00114 -0.00114 2.05444 R16 4.80590 0.04314 0.00000 -0.13849 -0.13974 4.66616 R17 2.66640 0.00356 0.00000 0.00764 0.00711 2.67351 R18 2.61736 0.00478 0.00000 0.00248 0.00193 2.61929 R19 2.27075 0.00217 0.00000 0.00024 0.00024 2.27099 R20 2.76614 0.00066 0.00000 -0.00493 -0.00476 2.76139 R21 2.26783 0.00379 0.00000 0.00169 0.00169 2.26953 R22 2.83582 -0.00497 0.00000 -0.01714 -0.01688 2.81894 R23 2.03726 -0.00015 0.00000 0.00120 0.00120 2.03846 R24 2.59812 0.00611 0.00000 0.02561 0.02497 2.62309 R25 2.02095 -0.00834 0.00000 0.02379 0.02379 2.04474 A1 1.88655 -0.00256 0.00000 0.01165 0.01254 1.89909 A2 1.99195 0.00203 0.00000 -0.00517 -0.00467 1.98728 A3 1.91281 0.00130 0.00000 -0.01176 -0.01426 1.89855 A4 1.86140 0.00028 0.00000 0.00409 0.00371 1.86511 A5 1.93710 0.00497 0.00000 -0.00954 -0.00835 1.92875 A6 1.87405 -0.00575 0.00000 0.01056 0.01097 1.88502 A7 1.77455 -0.00471 0.00000 0.02044 0.02248 1.79703 A8 1.95788 0.00631 0.00000 -0.00138 -0.00101 1.95687 A9 1.93078 -0.00273 0.00000 0.03163 0.02850 1.95928 A10 1.85342 -0.00357 0.00000 0.01671 0.01566 1.86908 A11 2.02000 0.00139 0.00000 -0.07365 -0.07343 1.94657 A12 1.92293 0.00312 0.00000 0.00555 0.00647 1.92940 A13 2.07635 -0.00138 0.00000 -0.00570 -0.00570 2.07065 A14 2.06877 0.00455 0.00000 -0.01412 -0.02140 2.04738 A15 1.39389 0.03614 0.00000 0.05146 0.05320 1.44709 A16 2.12651 -0.00582 0.00000 0.00171 0.00158 2.12808 A17 1.78808 -0.00606 0.00000 -0.03092 -0.03211 1.75597 A18 1.66170 -0.01084 0.00000 0.08788 0.08915 1.75084 A19 2.06887 0.00017 0.00000 -0.01423 -0.01414 2.05473 A20 2.11729 -0.00004 0.00000 -0.00180 -0.00504 2.11225 A21 2.08370 -0.00012 0.00000 0.00277 0.00265 2.08634 A22 2.09718 0.00042 0.00000 0.00047 0.00089 2.09807 A23 2.07899 -0.00216 0.00000 -0.00022 -0.00369 2.07530 A24 2.10555 0.00167 0.00000 -0.00423 -0.00392 2.10163 A25 2.09328 -0.00067 0.00000 -0.03695 -0.04317 2.05011 A26 2.06147 -0.00128 0.00000 0.01872 0.01861 2.08008 A27 1.63898 0.02531 0.00000 0.02899 0.03164 1.67062 A28 2.10597 -0.00038 0.00000 -0.00302 -0.00188 2.10409 A29 1.38291 -0.00760 0.00000 0.10293 0.10428 1.48719 A30 1.88849 -0.00792 0.00000 -0.04701 -0.04783 1.84065 A31 1.90613 0.00242 0.00000 0.00830 0.00759 1.91371 A32 2.11096 0.00062 0.00000 -0.00311 -0.00321 2.10775 A33 1.87902 -0.00223 0.00000 -0.00474 -0.00463 1.87438 A34 2.29292 0.00165 0.00000 0.00763 0.00756 2.30048 A35 2.13818 0.00014 0.00000 0.00166 0.00148 2.13966 A36 1.87490 -0.00220 0.00000 -0.00695 -0.00679 1.86812 A37 2.26461 0.00230 0.00000 0.00305 0.00285 2.26747 A38 1.68999 -0.00007 0.00000 -0.01852 -0.01808 1.67191 A39 1.27267 0.00210 0.00000 0.07816 0.07857 1.35124 A40 1.82973 0.00474 0.00000 0.03030 0.02840 1.85812 A41 2.12639 0.00041 0.00000 -0.00785 -0.00931 2.11708 A42 1.89229 -0.00070 0.00000 -0.00628 -0.00635 1.88594 A43 2.26369 -0.00002 0.00000 0.00975 0.00554 2.26923 A44 1.73497 0.00976 0.00000 0.01395 0.01490 1.74987 A45 1.94492 -0.01930 0.00000 -0.02621 -0.02701 1.91791 A46 1.13655 0.01562 0.00000 0.10239 0.10295 1.23950 A47 1.86761 0.00296 0.00000 0.00672 0.00623 1.87384 A48 2.16527 -0.00207 0.00000 0.00986 0.00558 2.17085 A49 2.24954 -0.00127 0.00000 -0.02098 -0.02253 2.22701 D1 -0.75261 0.00360 0.00000 -0.00084 -0.00072 -0.75333 D2 1.22072 -0.00050 0.00000 0.02870 0.02919 1.24990 D3 -2.90763 0.00608 0.00000 0.05823 0.05863 -2.84901 D4 -2.82023 0.00377 0.00000 -0.01080 -0.01114 -2.83137 D5 -0.84691 -0.00033 0.00000 0.01874 0.01877 -0.82814 D6 1.30793 0.00625 0.00000 0.04827 0.04821 1.35614 D7 1.36067 0.00886 0.00000 -0.01233 -0.01179 1.34888 D8 -2.94919 0.00476 0.00000 0.01721 0.01812 -2.93107 D9 -0.79435 0.01134 0.00000 0.04674 0.04755 -0.74680 D10 0.80907 0.00924 0.00000 0.11539 0.11406 0.92313 D11 -2.55709 -0.00227 0.00000 0.01053 0.00990 -2.54719 D12 -0.58408 0.00349 0.00000 -0.02130 -0.02105 -0.60513 D13 2.89153 0.01000 0.00000 0.11635 0.11541 3.00693 D14 -0.47464 -0.00151 0.00000 0.01150 0.01125 -0.46339 D15 1.49838 0.00425 0.00000 -0.02034 -0.01970 1.47868 D16 -1.36348 0.00965 0.00000 0.12227 0.12168 -1.24180 D17 1.55354 -0.00186 0.00000 0.01741 0.01753 1.57106 D18 -2.75663 0.00390 0.00000 -0.01442 -0.01342 -2.77005 D19 -2.66570 -0.00297 0.00000 -0.05782 -0.05808 -2.72377 D20 0.31620 -0.02172 0.00000 -0.18189 -0.18171 0.13449 D21 1.89476 -0.01540 0.00000 -0.05032 -0.05014 1.84463 D22 1.61164 0.00410 0.00000 -0.05927 -0.05869 1.55295 D23 -1.68965 -0.01465 0.00000 -0.18334 -0.18232 -1.87197 D24 -0.11109 -0.00833 0.00000 -0.05177 -0.05075 -0.16184 D25 -0.49081 0.00540 0.00000 -0.03331 -0.03369 -0.52450 D26 2.49109 -0.01334 0.00000 -0.15738 -0.15733 2.33376 D27 -2.21354 -0.00703 0.00000 -0.02581 -0.02575 -2.23929 D28 -3.03190 0.01772 0.00000 0.07448 0.07461 -2.95730 D29 0.28550 0.01762 0.00000 0.16094 0.16015 0.44565 D30 -0.05482 -0.00113 0.00000 -0.05409 -0.05417 -0.10899 D31 -3.02060 -0.00123 0.00000 0.03237 0.03137 -2.98922 D32 1.83266 -0.01765 0.00000 -0.03108 -0.03037 1.80229 D33 -1.13312 -0.01775 0.00000 0.05538 0.05517 -1.07795 D34 -3.03821 0.00208 0.00000 0.01148 0.01137 -3.02684 D35 -1.07380 0.00363 0.00000 0.01698 0.01621 -1.05759 D36 1.09306 0.01038 0.00000 0.01768 0.01658 1.10964 D37 1.19128 -0.00265 0.00000 0.00668 0.00713 1.19841 D38 -3.12749 -0.00110 0.00000 0.01217 0.01197 -3.11552 D39 -0.96063 0.00566 0.00000 0.01288 0.01234 -0.94830 D40 -0.97706 0.00865 0.00000 -0.01599 -0.01531 -0.99237 D41 0.98735 0.01020 0.00000 -0.01050 -0.01047 0.97688 D42 -3.12897 0.01696 0.00000 -0.00979 -0.01010 -3.13908 D43 2.73191 0.00118 0.00000 -0.05632 -0.05592 2.67599 D44 -0.35201 0.00228 0.00000 0.02237 0.02295 -0.32906 D45 -0.23240 0.00105 0.00000 0.03253 0.03281 -0.19959 D46 2.96686 0.00216 0.00000 0.11123 0.11168 3.07855 D47 -0.22764 -0.01432 0.00000 -0.16678 -0.16494 -0.39259 D48 -3.13886 -0.00240 0.00000 -0.06188 -0.06185 3.08248 D49 1.31369 0.01108 0.00000 -0.06526 -0.06627 1.24742 D50 2.97191 -0.01316 0.00000 -0.08786 -0.08607 2.88584 D51 0.06069 -0.00124 0.00000 0.01704 0.01702 0.07771 D52 -1.76995 0.01223 0.00000 0.01367 0.01261 -1.75734 D53 2.97025 -0.00660 0.00000 0.00170 0.00238 2.97262 D54 -1.19654 -0.00625 0.00000 -0.00484 -0.00526 -1.20181 D55 1.03018 -0.00694 0.00000 0.00748 0.00890 1.03908 D56 0.88027 -0.00159 0.00000 0.04764 0.04727 0.92753 D57 2.99666 -0.00124 0.00000 0.04110 0.03963 3.03629 D58 -1.05980 -0.00193 0.00000 0.05342 0.05379 -1.00601 D59 -1.19570 0.00058 0.00000 0.02130 0.02174 -1.17396 D60 0.92069 0.00093 0.00000 0.01476 0.01410 0.93479 D61 -3.13577 0.00025 0.00000 0.02708 0.02826 -3.10751 D62 3.13606 -0.00249 0.00000 -0.03102 -0.03044 3.10562 D63 -0.02861 -0.00118 0.00000 -0.03978 -0.03953 -0.06814 D64 3.11404 0.00169 0.00000 0.02224 0.02236 3.13640 D65 0.07480 -0.00066 0.00000 0.04298 0.04283 0.11763 D66 -1.92147 -0.00204 0.00000 -0.00326 -0.00186 -1.92333 D67 3.06831 -0.00445 0.00000 -0.08444 -0.08349 2.98482 D68 -0.03371 0.00290 0.00000 0.02076 0.02031 -0.01340 D69 1.19375 -0.00057 0.00000 -0.01350 -0.01257 1.18118 D70 -0.09966 -0.00299 0.00000 -0.09468 -0.09420 -0.19386 D71 3.08151 0.00436 0.00000 0.01052 0.00960 3.09112 D72 1.92869 -0.01361 0.00000 -0.05025 -0.05082 1.87786 D73 -0.09553 0.00248 0.00000 -0.02960 -0.02954 -0.12507 D74 3.08493 0.01207 0.00000 0.08206 0.08340 -3.11486 D75 -1.10059 -0.01598 0.00000 -0.02732 -0.02814 -1.12873 D76 -3.12481 0.00010 0.00000 -0.00667 -0.00686 -3.13167 D77 0.05565 0.00970 0.00000 0.10499 0.10608 0.16173 D78 -0.01171 -0.00565 0.00000 -0.01293 -0.01352 -0.02523 D79 1.86765 -0.00140 0.00000 -0.00497 -0.00524 1.86241 D80 -1.31531 -0.01163 0.00000 -0.12285 -0.12205 -1.43736 D81 -1.80213 -0.00723 0.00000 -0.00234 -0.00245 -1.80458 D82 0.07723 -0.00298 0.00000 0.00562 0.00584 0.08306 D83 -3.10574 -0.01321 0.00000 -0.11226 -0.11097 3.06647 D84 1.38316 0.00088 0.00000 0.11441 0.11396 1.49712 D85 -3.02067 0.00512 0.00000 0.12237 0.12224 -2.89842 D86 0.07955 -0.00510 0.00000 0.00449 0.00543 0.08499 Item Value Threshold Converged? Maximum Force 0.076604 0.000450 NO RMS Force 0.010933 0.000300 NO Maximum Displacement 0.238021 0.001800 NO RMS Displacement 0.053292 0.001200 NO Predicted change in Energy=-2.433358D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594205 -0.488913 -0.364081 2 6 0 0.719866 0.990746 -0.026910 3 1 0 1.567032 -0.970065 -0.211192 4 1 0 0.301841 -0.684486 -1.405914 5 1 0 1.323591 0.983232 0.911337 6 1 0 1.299904 1.537358 -0.778644 7 6 0 -0.680202 1.672617 0.193079 8 1 0 -0.765064 2.744077 0.048202 9 6 0 -1.802205 0.839100 0.220863 10 1 0 -2.782712 1.309318 0.195723 11 6 0 -1.691801 -0.506765 0.587086 12 1 0 -2.542718 -1.027600 1.021047 13 6 0 -0.454563 -1.109451 0.542114 14 1 0 -0.328164 -2.137366 0.872770 15 8 0 -1.968272 0.970661 3.384882 16 6 0 -1.090047 -0.135290 3.300369 17 6 0 -1.389657 2.072888 2.775382 18 8 0 -1.379160 -1.189408 3.799836 19 8 0 -1.939509 3.138563 2.709355 20 6 0 0.066668 0.284649 2.512362 21 1 0 0.942900 -0.338705 2.427190 22 6 0 -0.132058 1.602763 2.125259 23 1 0 0.554322 2.243570 1.587642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522783 0.000000 3 H 1.096027 2.143929 0.000000 4 H 1.099609 2.209706 1.763412 0.000000 5 H 2.079882 1.115727 2.265989 3.032311 0.000000 6 H 2.185326 1.095597 2.584672 2.515192 1.778666 7 C 2.570361 1.572747 3.492458 3.012827 2.237483 8 H 3.531263 2.298876 4.393269 3.873989 2.864971 9 C 2.801528 2.538746 3.848572 3.065082 3.204392 10 H 3.866599 3.524075 4.927620 4.006865 4.180928 11 C 2.476058 2.904423 3.387017 2.824578 3.379027 12 H 3.471173 3.976982 4.290893 3.754914 4.359337 13 C 1.518608 2.472630 2.161884 2.132500 2.770827 14 H 2.257866 3.419484 2.475748 2.774917 3.530993 15 O 4.769839 4.343594 5.403382 5.553796 4.117637 16 C 4.048450 3.951522 4.481961 4.938428 3.575501 17 C 4.511626 3.670689 5.188564 5.286541 3.467525 18 O 4.660801 4.878828 4.981616 5.493682 4.513164 19 O 5.387421 4.378646 6.140541 6.047710 4.304200 20 C 3.024999 2.715353 3.353080 4.043194 2.152012 21 H 2.816975 2.799962 2.783741 3.901693 2.047010 22 C 3.331574 2.394195 3.868508 4.229535 1.994076 23 H 3.358166 2.050305 3.819533 4.195073 1.624073 6 7 8 9 10 6 H 0.000000 7 C 2.209832 0.000000 8 H 2.530601 1.084536 0.000000 9 C 3.333115 1.398003 2.175870 0.000000 10 H 4.203468 2.133668 2.480161 1.087718 0.000000 11 C 3.872203 2.434806 3.423042 1.399164 2.154393 12 H 4.958188 3.383144 4.281591 2.161763 2.489968 13 C 3.439208 2.812942 3.897441 2.390856 3.375013 14 H 4.345269 3.886113 4.969837 3.384838 4.285187 15 O 5.323256 3.512758 3.965620 3.171104 3.308887 16 C 5.014774 3.618252 4.355796 3.307561 3.819795 17 C 4.489057 2.707735 2.877172 2.866705 3.029567 18 O 5.964487 4.657083 5.470299 4.135560 4.604695 19 O 5.022329 3.172774 2.935417 3.391014 3.221098 20 C 3.731068 2.804165 3.579476 3.008500 3.812575 21 H 3.731545 3.416303 4.252090 3.713584 4.644955 22 C 3.238433 2.009642 2.453052 2.645619 3.291684 23 H 2.579522 1.948036 2.088340 3.064938 3.734443 11 12 13 14 15 11 C 0.000000 12 H 1.087956 0.000000 13 C 1.376957 2.143937 0.000000 14 H 2.144756 2.481494 1.087161 0.000000 15 O 3.175986 3.148135 3.833994 4.319779 0.000000 16 C 2.803927 2.846362 2.993460 3.237593 1.414762 17 C 3.396254 3.744364 3.998646 4.740563 1.386069 18 O 3.299319 3.016905 3.387333 3.251296 2.277090 19 O 4.225376 4.535544 4.994760 5.814198 2.270894 20 C 2.724930 3.279468 2.469226 2.951323 2.317948 21 H 3.218055 3.821171 2.469912 2.695738 3.332647 22 C 3.041198 3.734885 3.156971 3.949145 2.314709 23 H 3.689245 4.540180 3.654276 4.525751 3.348708 16 17 18 19 20 16 C 0.000000 17 C 2.289417 0.000000 18 O 1.201756 3.419385 0.000000 19 O 3.433511 1.200983 4.498274 0.000000 20 C 1.461264 2.321177 2.433279 3.494049 0.000000 21 H 2.221867 3.373106 2.828394 4.525405 1.078706 22 C 2.306394 1.491721 3.486500 2.442689 1.388080 23 H 3.361006 2.284494 4.518571 2.877229 2.220425 21 22 23 21 H 0.000000 22 C 2.239641 0.000000 23 H 2.742987 1.082028 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 2.668165 0.321231 -0.293513 2 6 0 1.965527 -0.943808 -0.767693 3 1 0 3.116090 0.822349 -1.159260 4 1 0 3.480838 0.136447 0.423813 5 1 0 1.440330 -0.606684 -1.692551 6 1 0 2.675604 -1.722821 -1.066460 7 6 0 0.953804 -1.499415 0.300601 8 1 0 0.696127 -2.552562 0.274115 9 6 0 0.709528 -0.706522 1.425796 10 1 0 0.154206 -1.152191 2.248066 11 6 0 0.879732 0.681515 1.380573 12 1 0 0.311246 1.324824 2.048875 13 6 0 1.648017 1.225484 0.375662 14 1 0 1.753399 2.303505 0.282468 15 8 0 -2.068593 0.290395 0.266440 16 6 0 -1.262015 1.292194 -0.322952 17 6 0 -1.656635 -0.957964 -0.172968 18 8 0 -1.470928 2.455731 -0.106727 19 8 0 -2.180898 -1.976367 0.188091 20 6 0 -0.230293 0.617046 -1.107182 21 1 0 0.421583 1.167237 -1.767450 22 6 0 -0.412419 -0.752150 -0.969711 23 1 0 0.133461 -1.543837 -1.465725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575558 0.8920574 0.6713686 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 826.1719805352 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= 9.77D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.001152 -0.006323 0.007498 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. 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) = -612.629588207 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0087 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 0.000077532 -0.007780990 0.005918718 2 6 0.008516851 0.000711462 -0.016985144 3 1 -0.000069254 -0.000556563 -0.001841542 4 1 -0.000965745 0.002135827 0.000018923 5 1 0.001120235 0.005067066 -0.030030231 6 1 -0.001563361 -0.001623136 -0.004304564 7 6 0.015384206 -0.036915792 -0.009188044 8 1 -0.002451314 -0.000640928 -0.003281501 9 6 -0.010337109 0.019707252 -0.010578356 10 1 -0.000425887 -0.000752894 0.001961219 11 6 -0.000432657 -0.009799882 -0.008294765 12 1 -0.000368585 0.000563925 -0.003233083 13 6 -0.005785498 0.002141737 -0.008372280 14 1 0.000047767 0.001065106 0.002725953 15 8 -0.001099728 -0.001030307 0.002836930 16 6 -0.000813913 0.002301727 0.005195912 17 6 0.001831515 -0.002998818 -0.004612325 18 8 0.000852791 -0.000629962 0.002311842 19 8 0.000839200 0.003193717 0.004466679 20 6 0.004845487 0.002257746 0.010887752 21 1 0.001660387 0.001611633 0.004991253 22 6 -0.010260623 0.009231883 0.021563288 23 1 -0.000602297 0.012740192 0.037843367 ------------------------------------------------------------------- Cartesian Forces: Max 0.037843367 RMS 0.009754970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055421356 RMS 0.008324612 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03664 -0.00223 0.00251 0.00603 0.00943 Eigenvalues --- 0.01196 0.01559 0.01615 0.01801 0.02039 Eigenvalues --- 0.02197 0.02429 0.02828 0.03055 0.03335 Eigenvalues --- 0.03841 0.03928 0.04244 0.04451 0.04937 Eigenvalues --- 0.05093 0.05396 0.06247 0.07310 0.07396 Eigenvalues --- 0.07884 0.08773 0.09424 0.10796 0.10941 Eigenvalues --- 0.11491 0.11990 0.12834 0.13831 0.14068 Eigenvalues --- 0.15080 0.17205 0.18923 0.22419 0.24192 Eigenvalues --- 0.24725 0.25293 0.26703 0.27503 0.28114 Eigenvalues --- 0.29376 0.31170 0.31970 0.33136 0.33147 Eigenvalues --- 0.33696 0.33992 0.35905 0.35959 0.35984 Eigenvalues --- 0.36113 0.37489 0.50770 0.52020 0.53176 Eigenvalues --- 0.93265 0.94113 1.11401 Eigenvectors required to have negative eigenvalues: R10 R16 D83 D80 D74 1 -0.51666 -0.36340 -0.26697 -0.23975 0.23619 D77 D86 D10 A46 D47 1 0.23370 -0.17847 0.15869 0.14121 -0.13947 RFO step: Lambda0=8.116877668D-03 Lambda=-4.30974562D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.06878700 RMS(Int)= 0.00328447 Iteration 2 RMS(Cart)= 0.00355616 RMS(Int)= 0.00115516 Iteration 3 RMS(Cart)= 0.00001235 RMS(Int)= 0.00115509 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87764 -0.00201 0.00000 0.02975 0.03095 2.90859 R2 2.07119 -0.00007 0.00000 -0.00084 -0.00084 2.07035 R3 2.07796 -0.00014 0.00000 -0.00222 -0.00222 2.07574 R4 2.86975 0.00797 0.00000 0.00008 -0.00037 2.86938 R5 2.10842 -0.02467 0.00000 -0.00926 -0.00926 2.09916 R6 2.07038 0.00132 0.00000 -0.00018 -0.00018 2.07020 R7 2.97206 0.00646 0.00000 -0.03386 -0.03263 2.93943 R8 2.04948 0.00000 0.00000 0.00402 0.00402 2.05350 R9 2.64184 -0.00341 0.00000 0.01512 0.01574 2.65759 R10 3.79767 0.05542 0.00000 0.03512 0.03570 3.83337 R11 2.05549 0.00001 0.00000 -0.00011 -0.00011 2.05538 R12 2.64404 -0.00239 0.00000 -0.01004 -0.00889 2.63515 R13 2.05594 -0.00128 0.00000 -0.00016 -0.00016 2.05578 R14 2.60207 -0.00470 0.00000 0.02158 0.02220 2.62427 R15 2.05444 -0.00018 0.00000 -0.00163 -0.00163 2.05281 R16 4.66616 0.02821 0.00000 -0.16258 -0.16447 4.50169 R17 2.67351 0.00218 0.00000 0.00360 0.00298 2.67649 R18 2.61929 0.00442 0.00000 0.00360 0.00304 2.62233 R19 2.27099 0.00132 0.00000 -0.00083 -0.00083 2.27016 R20 2.76139 0.00308 0.00000 0.00791 0.00808 2.76947 R21 2.26953 0.00220 0.00000 0.00099 0.00099 2.27052 R22 2.81894 -0.00148 0.00000 -0.01132 -0.01104 2.80791 R23 2.03846 0.00002 0.00000 0.00189 0.00189 2.04034 R24 2.62309 0.00410 0.00000 0.01199 0.01048 2.63357 R25 2.04474 -0.01165 0.00000 -0.02304 -0.02304 2.02170 A1 1.89909 -0.00431 0.00000 0.02330 0.02444 1.92354 A2 1.98728 0.00180 0.00000 -0.04851 -0.04923 1.93805 A3 1.89855 0.00312 0.00000 0.03903 0.03769 1.93624 A4 1.86511 0.00067 0.00000 0.00565 0.00571 1.87081 A5 1.92875 0.00560 0.00000 -0.00085 -0.00265 1.92610 A6 1.88502 -0.00666 0.00000 -0.01933 -0.01767 1.86735 A7 1.79703 -0.00478 0.00000 0.08506 0.08603 1.88305 A8 1.95687 0.00633 0.00000 0.00069 0.00042 1.95729 A9 1.95928 -0.00620 0.00000 -0.04155 -0.04369 1.91559 A10 1.86908 -0.00457 0.00000 -0.01710 -0.01833 1.85075 A11 1.94657 0.00571 0.00000 -0.03058 -0.02803 1.91854 A12 1.92940 0.00321 0.00000 0.00778 0.00733 1.93673 A13 2.07065 -0.00122 0.00000 -0.03810 -0.04008 2.03057 A14 2.04738 0.00385 0.00000 0.04407 0.03975 2.08713 A15 1.44709 0.02895 0.00000 0.04832 0.05079 1.49787 A16 2.12808 -0.00629 0.00000 -0.03591 -0.03584 2.09224 A17 1.75597 -0.00268 0.00000 0.03834 0.03835 1.79432 A18 1.75084 -0.01079 0.00000 0.02138 0.01978 1.77062 A19 2.05473 0.00161 0.00000 -0.00117 -0.00050 2.05423 A20 2.11225 -0.00029 0.00000 -0.01192 -0.01275 2.09950 A21 2.08634 -0.00106 0.00000 0.00783 0.00791 2.09425 A22 2.09807 -0.00024 0.00000 0.00248 0.00259 2.10066 A23 2.07530 -0.00162 0.00000 -0.01406 -0.01555 2.05975 A24 2.10163 0.00183 0.00000 0.00440 0.00404 2.10567 A25 2.05011 -0.00178 0.00000 -0.03161 -0.03426 2.01586 A26 2.08008 -0.00060 0.00000 0.01176 0.01140 2.09149 A27 1.67062 0.02047 0.00000 0.00829 0.00876 1.67937 A28 2.10409 -0.00015 0.00000 -0.00323 -0.00262 2.10147 A29 1.48719 -0.00661 0.00000 0.10740 0.10846 1.59566 A30 1.84065 -0.00634 0.00000 -0.04742 -0.04815 1.79250 A31 1.91371 0.00105 0.00000 0.00015 -0.00048 1.91324 A32 2.10775 0.00083 0.00000 -0.00017 -0.00029 2.10745 A33 1.87438 -0.00115 0.00000 -0.00306 -0.00289 1.87150 A34 2.30048 0.00038 0.00000 0.00296 0.00287 2.30336 A35 2.13966 -0.00046 0.00000 -0.00109 -0.00127 2.13839 A36 1.86812 -0.00068 0.00000 0.00152 0.00180 1.86992 A37 2.26747 0.00157 0.00000 -0.00058 -0.00070 2.26677 A38 1.67191 -0.00033 0.00000 -0.01810 -0.01764 1.65427 A39 1.35124 0.00305 0.00000 0.09885 0.09987 1.45111 A40 1.85812 0.00269 0.00000 0.00361 0.00185 1.85997 A41 2.11708 0.00110 0.00000 -0.00898 -0.01092 2.10616 A42 1.88594 -0.00033 0.00000 -0.00346 -0.00335 1.88259 A43 2.26923 -0.00166 0.00000 -0.00309 -0.00670 2.26253 A44 1.74987 0.00725 0.00000 0.05247 0.05319 1.80306 A45 1.91791 -0.01323 0.00000 -0.00978 -0.01068 1.90723 A46 1.23950 0.01233 0.00000 0.03908 0.03966 1.27916 A47 1.87384 0.00136 0.00000 0.00120 0.00084 1.87468 A48 2.17085 -0.00270 0.00000 -0.00893 -0.01208 2.15877 A49 2.22701 0.00000 0.00000 -0.00655 -0.00748 2.21953 D1 -0.75333 0.00399 0.00000 0.03755 0.03640 -0.71693 D2 1.24990 -0.00119 0.00000 0.06503 0.06497 1.31487 D3 -2.84901 0.00321 0.00000 0.04334 0.04181 -2.80720 D4 -2.83137 0.00499 0.00000 0.04504 0.04407 -2.78730 D5 -0.82814 -0.00019 0.00000 0.07251 0.07264 -0.75550 D6 1.35614 0.00421 0.00000 0.05082 0.04948 1.40562 D7 1.34888 0.01008 0.00000 0.07360 0.07277 1.42166 D8 -2.93107 0.00490 0.00000 0.10108 0.10134 -2.82973 D9 -0.74680 0.00929 0.00000 0.07938 0.07818 -0.66861 D10 0.92313 0.00715 0.00000 0.06429 0.06165 0.98478 D11 -2.54719 -0.00114 0.00000 -0.01151 -0.01250 -2.55969 D12 -0.60513 0.00419 0.00000 -0.05885 -0.06067 -0.66580 D13 3.00693 0.00717 0.00000 0.11655 0.11495 3.12188 D14 -0.46339 -0.00111 0.00000 0.04075 0.04080 -0.42259 D15 1.47868 0.00422 0.00000 -0.00659 -0.00737 1.47130 D16 -1.24180 0.00719 0.00000 0.11164 0.11022 -1.13158 D17 1.57106 -0.00109 0.00000 0.03585 0.03607 1.60714 D18 -2.77005 0.00424 0.00000 -0.01150 -0.01210 -2.78216 D19 -2.72377 -0.00220 0.00000 -0.03900 -0.03785 -2.76162 D20 0.13449 -0.01688 0.00000 -0.15637 -0.15649 -0.02200 D21 1.84463 -0.01466 0.00000 -0.11028 -0.10732 1.73731 D22 1.55295 0.00402 0.00000 -0.09979 -0.09985 1.45310 D23 -1.87197 -0.01066 0.00000 -0.21715 -0.21849 -2.09046 D24 -0.16184 -0.00843 0.00000 -0.17107 -0.16932 -0.33115 D25 -0.52450 0.00395 0.00000 -0.06365 -0.06403 -0.58853 D26 2.33376 -0.01074 0.00000 -0.18102 -0.18267 2.15109 D27 -2.23929 -0.00851 0.00000 -0.13493 -0.13350 -2.37279 D28 -2.95730 0.01384 0.00000 0.06370 0.06619 -2.89111 D29 0.44565 0.01289 0.00000 0.08500 0.08670 0.53235 D30 -0.10899 -0.00041 0.00000 -0.05756 -0.05679 -0.16577 D31 -2.98922 -0.00136 0.00000 -0.03626 -0.03628 -3.02550 D32 1.80229 -0.01419 0.00000 -0.00903 -0.01051 1.79178 D33 -1.07795 -0.01514 0.00000 0.01227 0.01000 -1.06795 D34 -3.02684 0.00154 0.00000 -0.01171 -0.01050 -3.03734 D35 -1.05759 0.00185 0.00000 0.01081 0.01182 -1.04577 D36 1.10964 0.00661 0.00000 0.01338 0.01375 1.12339 D37 1.19841 -0.00156 0.00000 0.02161 0.02140 1.21982 D38 -3.11552 -0.00125 0.00000 0.04413 0.04372 -3.07180 D39 -0.94830 0.00351 0.00000 0.04670 0.04565 -0.90264 D40 -0.99237 0.01007 0.00000 0.03894 0.03822 -0.95415 D41 0.97688 0.01038 0.00000 0.06146 0.06054 1.03742 D42 -3.13908 0.01514 0.00000 0.06403 0.06247 -3.07661 D43 2.67599 0.00259 0.00000 0.00920 0.01062 2.68661 D44 -0.32906 0.00267 0.00000 0.06845 0.07041 -0.25865 D45 -0.19959 0.00123 0.00000 0.03228 0.03293 -0.16666 D46 3.07855 0.00131 0.00000 0.09153 0.09272 -3.11191 D47 -0.39259 -0.01006 0.00000 -0.11925 -0.11740 -0.50998 D48 3.08248 -0.00156 0.00000 -0.04521 -0.04552 3.03696 D49 1.24742 0.00972 0.00000 -0.05305 -0.05426 1.19316 D50 2.88584 -0.00981 0.00000 -0.05972 -0.05730 2.82854 D51 0.07771 -0.00131 0.00000 0.01432 0.01458 0.09230 D52 -1.75734 0.00996 0.00000 0.00648 0.00584 -1.75151 D53 2.97262 -0.00566 0.00000 0.04476 0.04549 3.01812 D54 -1.20181 -0.00452 0.00000 0.03768 0.03757 -1.16424 D55 1.03908 -0.00578 0.00000 0.05406 0.05486 1.09394 D56 0.92753 -0.00253 0.00000 0.06944 0.06874 0.99627 D57 3.03629 -0.00139 0.00000 0.06237 0.06082 3.09710 D58 -1.00601 -0.00265 0.00000 0.07875 0.07811 -0.92790 D59 -1.17396 -0.00016 0.00000 0.04672 0.04722 -1.12674 D60 0.93479 0.00098 0.00000 0.03965 0.03929 0.97409 D61 -3.10751 -0.00028 0.00000 0.05603 0.05659 -3.05092 D62 3.10562 -0.00190 0.00000 -0.01561 -0.01506 3.09056 D63 -0.06814 -0.00045 0.00000 -0.02314 -0.02270 -0.09084 D64 3.13640 0.00250 0.00000 0.02786 0.02755 -3.11924 D65 0.11763 -0.00092 0.00000 0.02899 0.02882 0.14646 D66 -1.92333 -0.00080 0.00000 0.01188 0.01304 -1.91029 D67 2.98482 -0.00415 0.00000 -0.09312 -0.09292 2.89190 D68 -0.01340 0.00189 0.00000 0.00809 0.00769 -0.00571 D69 1.18118 0.00088 0.00000 0.00310 0.00410 1.18528 D70 -0.19386 -0.00247 0.00000 -0.10190 -0.10186 -0.29572 D71 3.09112 0.00357 0.00000 -0.00069 -0.00125 3.08986 D72 1.87786 -0.00888 0.00000 -0.01150 -0.01163 1.86623 D73 -0.12507 0.00214 0.00000 -0.02357 -0.02365 -0.14872 D74 -3.11486 0.01087 0.00000 0.07055 0.06999 -3.04487 D75 -1.12873 -0.01242 0.00000 -0.01023 -0.01020 -1.13894 D76 -3.13167 -0.00140 0.00000 -0.02230 -0.02222 3.12930 D77 0.16173 0.00733 0.00000 0.07183 0.07142 0.23315 D78 -0.02523 -0.00483 0.00000 -0.06753 -0.06769 -0.09292 D79 1.86241 -0.00173 0.00000 -0.01079 -0.01066 1.85176 D80 -1.43736 -0.01113 0.00000 -0.10911 -0.10901 -1.54637 D81 -1.80458 -0.00540 0.00000 -0.04749 -0.04754 -1.85212 D82 0.08306 -0.00230 0.00000 0.00925 0.00949 0.09256 D83 3.06647 -0.01170 0.00000 -0.08907 -0.08886 2.97762 D84 1.49712 0.00102 0.00000 0.06618 0.06552 1.56264 D85 -2.89842 0.00412 0.00000 0.12292 0.12256 -2.77586 D86 0.08499 -0.00528 0.00000 0.02460 0.02421 0.10919 Item Value Threshold Converged? Maximum Force 0.055421 0.000450 NO RMS Force 0.008325 0.000300 NO Maximum Displacement 0.338359 0.001800 NO RMS Displacement 0.068895 0.001200 NO Predicted change in Energy=-2.233371D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584948 -0.498591 -0.306162 2 6 0 0.745247 1.015716 -0.082124 3 1 0 1.542538 -1.007666 -0.150696 4 1 0 0.266356 -0.713490 -1.335178 5 1 0 1.400150 1.162284 0.803065 6 1 0 1.254128 1.505467 -0.919564 7 6 0 -0.647092 1.659257 0.176250 8 1 0 -0.727525 2.726421 -0.012242 9 6 0 -1.799888 0.854212 0.149009 10 1 0 -2.764359 1.353979 0.093938 11 6 0 -1.730212 -0.487010 0.524236 12 1 0 -2.610322 -0.996172 0.911051 13 6 0 -0.475161 -1.074327 0.615940 14 1 0 -0.368006 -2.085744 0.997515 15 8 0 -1.961192 0.906755 3.411111 16 6 0 -1.065318 -0.185734 3.311672 17 6 0 -1.393925 2.029376 2.824954 18 8 0 -1.335410 -1.248198 3.802982 19 8 0 -1.948423 3.094988 2.800001 20 6 0 0.076981 0.261231 2.509685 21 1 0 0.991278 -0.312564 2.485614 22 6 0 -0.151115 1.585945 2.141849 23 1 0 0.540516 2.255355 1.674852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539160 0.000000 3 H 1.095584 2.175879 0.000000 4 H 1.098433 2.188523 1.765836 0.000000 5 H 2.157184 1.110828 2.374577 3.062041 0.000000 6 H 2.200071 1.095501 2.643894 2.464183 1.762540 7 C 2.531196 1.555477 3.466100 2.957825 2.197971 8 H 3.494234 2.258418 4.372157 3.817191 2.763738 9 C 2.779334 2.560706 3.837736 2.988288 3.280692 10 H 3.848370 3.530262 4.917984 3.937262 4.228799 11 C 2.459605 2.958674 3.381938 2.737699 3.549236 12 H 3.455278 4.036574 4.286453 3.660701 4.555708 13 C 1.518412 2.518922 2.159463 2.118233 2.924763 14 H 2.264232 3.467564 2.476048 2.779739 3.703224 15 O 4.719740 4.420336 5.350477 5.487661 4.262138 16 C 3.988731 4.029823 4.411856 4.862622 3.766802 17 C 4.484467 3.748955 5.167294 5.252289 3.556226 18 O 4.597254 4.954643 4.896122 5.408535 4.721569 19 O 5.383310 4.459358 6.142084 6.042305 4.351556 20 C 2.960465 2.780881 3.291745 3.971009 2.339920 21 H 2.827317 2.901403 2.781580 3.909566 2.274495 22 C 3.298459 2.464687 3.853705 4.189439 2.092428 23 H 3.392728 2.159996 3.870914 4.236683 1.641276 6 7 8 9 10 6 H 0.000000 7 C 2.199794 0.000000 8 H 2.498181 1.086663 0.000000 9 C 3.300454 1.406335 2.163592 0.000000 10 H 4.147092 2.140745 2.458366 1.087660 0.000000 11 C 3.867920 2.429137 3.408713 1.394462 2.154961 12 H 4.954122 3.383121 4.272598 2.159035 2.492912 13 C 3.464614 2.774053 3.860568 2.385831 3.377808 14 H 4.382158 3.844138 4.930090 3.378400 4.288432 15 O 5.426922 3.571757 4.068472 3.266510 3.442197 16 C 5.113057 3.661937 4.432060 3.409328 3.951110 17 C 4.616068 2.776758 2.996605 2.950678 3.129329 18 O 6.049034 4.698964 5.542838 4.241153 4.750813 19 O 5.159270 3.261726 3.087903 3.474320 3.319585 20 C 3.833216 2.814903 3.617251 3.073606 3.886276 21 H 3.869052 3.450435 4.292901 3.822525 4.754186 22 C 3.369486 2.028534 2.504604 2.687991 3.328181 23 H 2.793307 2.002886 2.162433 3.125522 3.772793 11 12 13 14 15 11 C 0.000000 12 H 1.087872 0.000000 13 C 1.388706 2.156876 0.000000 14 H 2.153032 2.494519 1.086299 0.000000 15 O 3.214028 3.208240 3.734429 4.161579 0.000000 16 C 2.881431 2.967630 2.899112 3.074346 1.416338 17 C 3.426162 3.781083 3.918781 4.618036 1.387677 18 O 3.389019 3.170518 3.305676 3.083504 2.277935 19 O 4.249404 4.554541 4.931918 5.708472 2.272000 20 C 2.787080 3.370206 2.382194 2.827183 2.320220 21 H 3.359158 3.989748 2.495277 2.684447 3.325713 22 C 3.067141 3.772253 3.083902 3.851991 2.312726 23 H 3.741749 4.591688 3.638637 4.486573 3.330445 16 17 18 19 20 16 C 0.000000 17 C 2.291635 0.000000 18 O 1.201317 3.420884 0.000000 19 O 3.435815 1.201508 4.499447 0.000000 20 C 1.465540 2.321485 2.438409 3.495243 0.000000 21 H 2.219920 3.359915 2.832727 4.511330 1.079704 22 C 2.311514 1.485880 3.492031 2.437353 1.393627 23 H 3.349149 2.261828 4.508094 2.857580 2.210959 21 22 23 21 H 0.000000 22 C 2.242225 0.000000 23 H 2.730335 1.069836 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 2.595285 0.473451 -0.323878 2 6 0 2.057996 -0.888376 -0.799022 3 1 0 3.006448 1.034371 -1.170411 4 1 0 3.406811 0.344684 0.405094 5 1 0 1.532141 -0.729726 -1.764550 6 1 0 2.864022 -1.600609 -1.006790 7 6 0 1.068216 -1.460158 0.255925 8 1 0 0.906455 -2.534466 0.232867 9 6 0 0.820909 -0.739690 1.438103 10 1 0 0.322675 -1.260469 2.252693 11 6 0 0.891433 0.652985 1.440865 12 1 0 0.322010 1.230920 2.165581 13 6 0 1.505329 1.277152 0.362880 14 1 0 1.496574 2.359983 0.276602 15 8 0 -2.078377 0.229641 0.287180 16 6 0 -1.314637 1.262306 -0.309744 17 6 0 -1.636669 -1.002504 -0.173647 18 8 0 -1.564547 2.416595 -0.089916 19 8 0 -2.140642 -2.038368 0.167847 20 6 0 -0.258431 0.621002 -1.097758 21 1 0 0.306953 1.185665 -1.823882 22 6 0 -0.398160 -0.758488 -0.957479 23 1 0 0.116808 -1.519377 -1.505571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2424770 0.8832648 0.6677565 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 822.8951458402 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= 9.23D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999759 -0.006849 -0.004099 -0.020464 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. 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) = -612.650568619 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0089 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 0.007726678 -0.003142887 0.006701516 2 6 0.000295150 -0.003911192 -0.009792642 3 1 0.000698554 0.000792793 -0.001537522 4 1 0.000665461 0.001130820 -0.000472109 5 1 0.001104858 -0.002686787 -0.022015019 6 1 -0.002864379 -0.003036563 -0.004504839 7 6 0.010455426 -0.021132221 -0.007874415 8 1 -0.002620154 -0.000082075 0.001079376 9 6 -0.005064624 0.013922321 -0.005565093 10 1 -0.000314450 -0.000932899 0.001130149 11 6 0.001106194 -0.007245345 -0.001339221 12 1 -0.000361211 0.000209238 -0.003178827 13 6 -0.007602711 0.009011932 -0.005752435 14 1 0.000757914 0.000817840 0.001582287 15 8 0.000674016 -0.001577279 0.003364941 16 6 -0.003452955 0.003190196 0.003719877 17 6 -0.003097159 -0.002593346 -0.007963150 18 8 0.001742444 -0.000100935 0.002153398 19 8 0.001313528 0.002255438 0.004684008 20 6 0.002738044 -0.004987732 0.003437305 21 1 0.001496568 0.002117833 0.002623569 22 6 -0.010009096 0.003607346 0.011153759 23 1 0.004611906 0.014373503 0.028365085 ------------------------------------------------------------------- Cartesian Forces: Max 0.028365085 RMS 0.006995340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035343742 RMS 0.005822504 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 --- -0.04058 -0.00391 0.00277 0.00887 0.00956 Eigenvalues --- 0.01416 0.01571 0.01659 0.01856 0.02032 Eigenvalues --- 0.02226 0.02528 0.02874 0.03035 0.03392 Eigenvalues --- 0.03821 0.03919 0.04217 0.04448 0.04860 Eigenvalues --- 0.05027 0.05460 0.06340 0.07324 0.07508 Eigenvalues --- 0.07920 0.08815 0.09399 0.10761 0.10869 Eigenvalues --- 0.11314 0.11830 0.12675 0.13765 0.13829 Eigenvalues --- 0.14816 0.17109 0.18861 0.22391 0.24168 Eigenvalues --- 0.24679 0.25244 0.26665 0.27500 0.28084 Eigenvalues --- 0.29372 0.31110 0.31969 0.33116 0.33135 Eigenvalues --- 0.33698 0.33999 0.35901 0.35958 0.35979 Eigenvalues --- 0.36102 0.37487 0.50622 0.51720 0.53115 Eigenvalues --- 0.93262 0.94111 1.11535 Eigenvectors required to have negative eigenvalues: R10 R16 D83 D80 D74 1 -0.49358 -0.39393 -0.27367 -0.24528 0.23398 D77 D86 A46 D10 D47 1 0.21949 -0.16777 0.15358 0.15025 -0.15002 RFO step: Lambda0=5.851792569D-04 Lambda=-2.43148439D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.06948413 RMS(Int)= 0.00359414 Iteration 2 RMS(Cart)= 0.00408255 RMS(Int)= 0.00105454 Iteration 3 RMS(Cart)= 0.00001487 RMS(Int)= 0.00105441 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90859 -0.00727 0.00000 -0.00784 -0.00729 2.90130 R2 2.07035 0.00002 0.00000 -0.00122 -0.00122 2.06913 R3 2.07574 0.00003 0.00000 -0.00125 -0.00125 2.07448 R4 2.86938 0.00624 0.00000 -0.00858 -0.00792 2.86146 R5 2.09916 -0.01724 0.00000 -0.03692 -0.03692 2.06224 R6 2.07020 0.00075 0.00000 0.00271 0.00271 2.07291 R7 2.93943 0.00731 0.00000 -0.05018 -0.05064 2.88878 R8 2.05350 -0.00007 0.00000 -0.00006 -0.00006 2.05343 R9 2.65759 -0.00348 0.00000 0.00361 0.00248 2.66007 R10 3.83337 0.03534 0.00000 0.14027 0.14062 3.97400 R11 2.05538 -0.00021 0.00000 0.00056 0.00056 2.05594 R12 2.63515 -0.00192 0.00000 -0.00187 -0.00189 2.63326 R13 2.05578 -0.00094 0.00000 -0.00088 -0.00088 2.05490 R14 2.62427 -0.00423 0.00000 0.01062 0.01187 2.63614 R15 2.05281 -0.00014 0.00000 0.00006 0.00006 2.05286 R16 4.50169 0.01362 0.00000 -0.12125 -0.12182 4.37987 R17 2.67649 0.00099 0.00000 -0.00995 -0.01022 2.66627 R18 2.62233 0.00371 0.00000 0.01346 0.01351 2.63584 R19 2.27016 0.00058 0.00000 -0.00024 -0.00024 2.26992 R20 2.76947 0.00298 0.00000 0.01636 0.01621 2.78568 R21 2.27052 0.00129 0.00000 0.00034 0.00034 2.27086 R22 2.80791 0.00016 0.00000 -0.01899 -0.01877 2.78913 R23 2.04034 0.00008 0.00000 0.00130 0.00130 2.04165 R24 2.63357 0.00311 0.00000 0.00885 0.00852 2.64209 R25 2.02170 -0.00041 0.00000 0.03486 0.03486 2.05656 A1 1.92354 -0.00280 0.00000 0.00714 0.00765 1.93119 A2 1.93805 0.00123 0.00000 -0.02081 -0.01947 1.91857 A3 1.93624 0.00005 0.00000 -0.00545 -0.00867 1.92757 A4 1.87081 -0.00018 0.00000 -0.00437 -0.00494 1.86588 A5 1.92610 0.00591 0.00000 0.01530 0.01697 1.94306 A6 1.86735 -0.00414 0.00000 0.00830 0.00836 1.87571 A7 1.88305 -0.00662 0.00000 0.04181 0.04315 1.92621 A8 1.95729 0.00213 0.00000 -0.04055 -0.03873 1.91856 A9 1.91559 -0.00025 0.00000 0.05294 0.04917 1.96476 A10 1.85075 -0.00179 0.00000 -0.00274 -0.00344 1.84731 A11 1.91854 0.00517 0.00000 -0.03699 -0.03838 1.88016 A12 1.93673 0.00123 0.00000 -0.01588 -0.01385 1.92288 A13 2.03057 0.00137 0.00000 0.01014 0.01159 2.04216 A14 2.08713 -0.00151 0.00000 -0.03146 -0.03491 2.05222 A15 1.49787 0.02126 0.00000 0.04053 0.04061 1.53848 A16 2.09224 -0.00308 0.00000 0.00109 0.00167 2.09392 A17 1.79432 -0.00268 0.00000 -0.03121 -0.03170 1.76262 A18 1.77062 -0.00895 0.00000 0.03913 0.04054 1.81117 A19 2.05423 0.00144 0.00000 0.00577 0.00622 2.06045 A20 2.09950 0.00013 0.00000 -0.00608 -0.00883 2.09067 A21 2.09425 -0.00131 0.00000 -0.01198 -0.01070 2.08355 A22 2.10066 -0.00052 0.00000 -0.00511 -0.00504 2.09562 A23 2.05975 -0.00079 0.00000 -0.00155 -0.00228 2.05747 A24 2.10567 0.00130 0.00000 0.00018 0.00038 2.10605 A25 2.01586 -0.00075 0.00000 -0.01420 -0.01677 1.99909 A26 2.09149 -0.00136 0.00000 0.00146 0.00225 2.09373 A27 1.67937 0.01589 0.00000 0.01246 0.01167 1.69104 A28 2.10147 0.00007 0.00000 -0.00341 -0.00267 2.09880 A29 1.59566 -0.00570 0.00000 0.08576 0.08695 1.68261 A30 1.79250 -0.00487 0.00000 -0.05515 -0.05500 1.73751 A31 1.91324 0.00114 0.00000 0.00294 0.00266 1.91590 A32 2.10745 0.00104 0.00000 0.00483 0.00501 2.11247 A33 1.87150 -0.00029 0.00000 0.00183 0.00150 1.87299 A34 2.30336 -0.00069 0.00000 -0.00678 -0.00662 2.29674 A35 2.13839 -0.00022 0.00000 -0.00267 -0.00320 2.13519 A36 1.86992 -0.00120 0.00000 -0.00582 -0.00598 1.86394 A37 2.26677 0.00195 0.00000 0.01455 0.01408 2.28085 A38 1.65427 0.00016 0.00000 -0.01940 -0.01886 1.63542 A39 1.45111 0.00205 0.00000 0.08725 0.08846 1.53957 A40 1.85997 0.00259 0.00000 0.03379 0.03287 1.89284 A41 2.10616 0.00166 0.00000 0.00260 0.00065 2.10681 A42 1.88259 -0.00091 0.00000 -0.01370 -0.01391 1.86868 A43 2.26253 -0.00203 0.00000 -0.01918 -0.02438 2.23815 A44 1.80306 0.00334 0.00000 -0.02904 -0.02858 1.77448 A45 1.90723 -0.00933 0.00000 -0.04019 -0.04115 1.86608 A46 1.27916 0.01100 0.00000 0.06783 0.06793 1.34710 A47 1.87468 0.00163 0.00000 0.01567 0.01537 1.89004 A48 2.15877 -0.00288 0.00000 0.01835 0.01878 2.17754 A49 2.21953 -0.00046 0.00000 -0.03593 -0.03594 2.18358 D1 -0.71693 0.00379 0.00000 0.11208 0.11282 -0.60411 D2 1.31487 -0.00126 0.00000 0.11163 0.11220 1.42707 D3 -2.80720 0.00164 0.00000 0.10124 0.10177 -2.70543 D4 -2.78730 0.00503 0.00000 0.12605 0.12629 -2.66101 D5 -0.75550 -0.00002 0.00000 0.12560 0.12567 -0.62983 D6 1.40562 0.00289 0.00000 0.11520 0.11524 1.52086 D7 1.42166 0.00939 0.00000 0.13270 0.13374 1.55539 D8 -2.82973 0.00434 0.00000 0.13226 0.13312 -2.69661 D9 -0.66861 0.00725 0.00000 0.12186 0.12268 -0.54593 D10 0.98478 0.00329 0.00000 -0.01408 -0.01364 0.97114 D11 -2.55969 -0.00193 0.00000 -0.05657 -0.05614 -2.61583 D12 -0.66580 0.00203 0.00000 -0.11392 -0.11354 -0.77933 D13 3.12188 0.00384 0.00000 0.00181 0.00188 3.12376 D14 -0.42259 -0.00138 0.00000 -0.04068 -0.04062 -0.46321 D15 1.47130 0.00258 0.00000 -0.09802 -0.09801 1.37329 D16 -1.13158 0.00439 0.00000 0.00932 0.00994 -1.12164 D17 1.60714 -0.00083 0.00000 -0.03316 -0.03257 1.57457 D18 -2.78216 0.00313 0.00000 -0.09051 -0.08996 -2.87212 D19 -2.76162 -0.00222 0.00000 -0.11977 -0.12079 -2.88242 D20 -0.02200 -0.01135 0.00000 -0.17195 -0.17234 -0.19434 D21 1.73731 -0.00971 0.00000 -0.10515 -0.10627 1.63104 D22 1.45310 0.00290 0.00000 -0.18070 -0.17995 1.27315 D23 -2.09046 -0.00622 0.00000 -0.23288 -0.23150 -2.32196 D24 -0.33115 -0.00458 0.00000 -0.16608 -0.16542 -0.49658 D25 -0.58853 0.00118 0.00000 -0.14505 -0.14561 -0.73414 D26 2.15109 -0.00794 0.00000 -0.19723 -0.19716 1.95393 D27 -2.37279 -0.00630 0.00000 -0.13043 -0.13108 -2.50387 D28 -2.89111 0.00943 0.00000 0.05067 0.04891 -2.84220 D29 0.53235 0.00860 0.00000 0.10061 0.09848 0.63083 D30 -0.16577 0.00103 0.00000 -0.00165 -0.00229 -0.16806 D31 -3.02550 0.00020 0.00000 0.04829 0.04728 -2.97822 D32 1.79178 -0.00999 0.00000 -0.01232 -0.01223 1.77955 D33 -1.06795 -0.01082 0.00000 0.03761 0.03734 -1.03061 D34 -3.03734 0.00488 0.00000 0.02661 0.02654 -3.01080 D35 -1.04577 0.00449 0.00000 0.01354 0.01489 -1.03088 D36 1.12339 0.00757 0.00000 -0.00494 -0.00431 1.11908 D37 1.21982 -0.00107 0.00000 0.00833 0.00766 1.22747 D38 -3.07180 -0.00146 0.00000 -0.00474 -0.00399 -3.07579 D39 -0.90264 0.00162 0.00000 -0.02322 -0.02319 -0.92583 D40 -0.95415 0.00713 0.00000 0.00343 0.00239 -0.95176 D41 1.03742 0.00674 0.00000 -0.00964 -0.00927 1.02815 D42 -3.07661 0.00982 0.00000 -0.02812 -0.02846 -3.10507 D43 2.68661 0.00247 0.00000 0.00101 0.00112 2.68773 D44 -0.25865 0.00235 0.00000 0.03775 0.03699 -0.22166 D45 -0.16666 0.00117 0.00000 0.04920 0.04862 -0.11804 D46 -3.11191 0.00105 0.00000 0.08594 0.08449 -3.02742 D47 -0.50998 -0.00740 0.00000 -0.08837 -0.08724 -0.59722 D48 3.03696 -0.00179 0.00000 -0.04681 -0.04581 2.99115 D49 1.19316 0.00743 0.00000 -0.03423 -0.03457 1.15859 D50 2.82854 -0.00730 0.00000 -0.05090 -0.05051 2.77803 D51 0.09230 -0.00169 0.00000 -0.00934 -0.00908 0.08322 D52 -1.75151 0.00753 0.00000 0.00324 0.00216 -1.74935 D53 3.01812 -0.00363 0.00000 0.02589 0.02543 3.04354 D54 -1.16424 -0.00192 0.00000 0.03258 0.03059 -1.13365 D55 1.09394 -0.00323 0.00000 0.04047 0.04076 1.13470 D56 0.99627 -0.00340 0.00000 0.02780 0.02695 1.02323 D57 3.09710 -0.00169 0.00000 0.03449 0.03211 3.12922 D58 -0.92790 -0.00299 0.00000 0.04238 0.04229 -0.88561 D59 -1.12674 -0.00105 0.00000 0.01659 0.01704 -1.10970 D60 0.97409 0.00065 0.00000 0.02328 0.02220 0.99629 D61 -3.05092 -0.00065 0.00000 0.03117 0.03237 -3.01854 D62 3.09056 -0.00159 0.00000 -0.03377 -0.03416 3.05640 D63 -0.09084 -0.00021 0.00000 -0.03664 -0.03682 -0.12766 D64 -3.11924 0.00269 0.00000 0.05854 0.05800 -3.06124 D65 0.14646 -0.00148 0.00000 0.01129 0.01141 0.15786 D66 -1.91029 -0.00070 0.00000 0.02315 0.02356 -1.88673 D67 2.89190 -0.00323 0.00000 -0.06701 -0.06828 2.82361 D68 -0.00571 0.00194 0.00000 0.04936 0.04911 0.04340 D69 1.18528 0.00095 0.00000 0.02025 0.02092 1.20620 D70 -0.29572 -0.00158 0.00000 -0.06991 -0.07093 -0.36664 D71 3.08986 0.00360 0.00000 0.04646 0.04647 3.13633 D72 1.86623 -0.00560 0.00000 -0.03272 -0.03340 1.83283 D73 -0.14872 0.00270 0.00000 0.01944 0.01961 -0.12911 D74 -3.04487 0.00948 0.00000 0.03272 0.03254 -3.01233 D75 -1.13894 -0.00994 0.00000 -0.08282 -0.08344 -1.22238 D76 3.12930 -0.00164 0.00000 -0.03066 -0.03043 3.09886 D77 0.23315 0.00513 0.00000 -0.01738 -0.01750 0.21565 D78 -0.09292 -0.00210 0.00000 -0.00972 -0.01017 -0.10310 D79 1.85176 -0.00183 0.00000 -0.05466 -0.05491 1.79684 D80 -1.54637 -0.00934 0.00000 -0.05822 -0.05788 -1.60425 D81 -1.85212 -0.00294 0.00000 0.00384 0.00370 -1.84843 D82 0.09256 -0.00267 0.00000 -0.04110 -0.04105 0.05151 D83 2.97762 -0.01018 0.00000 -0.04465 -0.04401 2.93361 D84 1.56264 0.00214 0.00000 0.12992 0.12791 1.69055 D85 -2.77586 0.00240 0.00000 0.08498 0.08317 -2.69270 D86 0.10919 -0.00510 0.00000 0.08143 0.08021 0.18940 Item Value Threshold Converged? Maximum Force 0.035344 0.000450 NO RMS Force 0.005823 0.000300 NO Maximum Displacement 0.311603 0.001800 NO RMS Displacement 0.070299 0.001200 NO Predicted change in Energy=-1.790509D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596755 -0.512713 -0.259704 2 6 0 0.697824 1.015306 -0.149685 3 1 0 1.563981 -0.979933 -0.047408 4 1 0 0.322996 -0.796755 -1.284142 5 1 0 1.399741 1.293705 0.638171 6 1 0 1.109356 1.430528 -1.077855 7 6 0 -0.645528 1.670658 0.170902 8 1 0 -0.718420 2.744683 0.022838 9 6 0 -1.799209 0.868847 0.083735 10 1 0 -2.765033 1.366412 0.026616 11 6 0 -1.741657 -0.470545 0.463798 12 1 0 -2.640012 -0.978979 0.805717 13 6 0 -0.483255 -1.039006 0.661955 14 1 0 -0.393084 -2.032702 1.091545 15 8 0 -1.971486 0.865579 3.388535 16 6 0 -1.073863 -0.219489 3.301217 17 6 0 -1.380935 2.010687 2.854192 18 8 0 -1.343655 -1.286651 3.782092 19 8 0 -1.917108 3.085615 2.887306 20 6 0 0.086745 0.233546 2.513325 21 1 0 1.023389 -0.303537 2.551894 22 6 0 -0.126138 1.580935 2.206724 23 1 0 0.622790 2.255300 1.795989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535304 0.000000 3 H 1.094939 2.177537 0.000000 4 H 1.097770 2.170496 1.761565 0.000000 5 H 2.171201 1.091289 2.380425 3.037218 0.000000 6 H 2.169865 1.096936 2.660607 2.371014 1.745792 7 C 2.548686 1.528678 3.457633 3.023792 2.131563 8 H 3.524223 2.241932 4.368874 3.915933 2.640186 9 C 2.786988 2.512192 3.840082 3.024743 3.274322 10 H 3.861957 3.485073 4.924548 3.991654 4.210063 11 C 2.448143 2.921503 3.383496 2.724793 3.607127 12 H 3.439359 4.003887 4.289683 3.630445 4.638186 13 C 1.514219 2.504776 2.167454 2.120382 2.997963 14 H 2.261862 3.467143 2.497126 2.772043 3.805884 15 O 4.669603 4.434708 5.264138 5.464605 4.371838 16 C 3.944249 4.070911 4.330102 4.828040 3.937040 17 C 4.469357 3.786198 5.102511 5.283078 3.627253 18 O 4.549756 4.992545 4.818038 5.355787 4.905986 19 O 5.401031 4.510805 6.104032 6.123058 4.389879 20 C 2.916625 2.841863 3.195639 3.941838 2.522716 21 H 2.851465 3.023883 2.739730 3.930520 2.520944 22 C 3.314997 2.559593 3.807317 4.247503 2.207072 23 H 3.447962 2.308433 3.840662 4.346507 1.693771 6 7 8 9 10 6 H 0.000000 7 C 2.167181 0.000000 8 H 2.505852 1.086630 0.000000 9 C 3.181906 1.407650 2.165773 0.000000 10 H 4.029250 2.146086 2.467442 1.087957 0.000000 11 C 3.757532 2.423229 3.402815 1.393460 2.147752 12 H 4.838525 3.376616 4.262755 2.154685 2.474569 13 C 3.414959 2.758577 3.844487 2.388718 3.375826 14 H 4.354031 3.824421 4.906260 3.378144 4.279509 15 O 5.455217 3.572041 4.053285 3.309288 3.490422 16 C 5.163843 3.681712 4.434008 3.473153 4.012250 17 C 4.690322 2.802942 2.999040 3.025588 3.213410 18 O 6.084357 4.719508 5.547483 4.304828 4.812760 19 O 5.255597 3.316304 3.123822 3.576027 3.443571 20 C 3.921105 2.844022 3.627206 3.140594 3.949651 21 H 4.023611 3.514521 4.326855 3.928530 4.849525 22 C 3.512482 2.102948 2.544498 2.795231 3.429673 23 H 3.029187 2.142742 2.276490 3.274163 3.924047 11 12 13 14 15 11 C 0.000000 12 H 1.087408 0.000000 13 C 1.394987 2.162377 0.000000 14 H 2.157093 2.498143 1.086329 0.000000 15 O 3.223683 3.243497 3.643695 4.020890 0.000000 16 C 2.925735 3.042560 2.825974 2.938342 1.410931 17 C 3.464190 3.836617 3.861653 4.520152 1.394829 18 O 3.440277 3.260983 3.246055 2.949445 2.276215 19 O 4.307023 4.623476 4.901084 5.634233 2.276564 20 C 2.835376 3.438219 2.317727 2.718010 2.324172 21 H 3.468935 4.114105 2.526412 2.670024 3.322059 22 C 3.139468 3.851694 3.062341 3.791208 2.305150 23 H 3.846501 4.699689 3.655382 4.462645 3.346310 16 17 18 19 20 16 C 0.000000 17 C 2.295172 0.000000 18 O 1.201192 3.425614 0.000000 19 O 3.436000 1.201685 4.499577 0.000000 20 C 1.474119 2.329915 2.442706 3.505651 0.000000 21 H 2.228680 3.350790 2.843026 4.499486 1.080392 22 C 2.310330 1.475945 3.491014 2.436150 1.398135 23 H 3.356922 2.279153 4.511865 2.886430 2.211199 21 22 23 21 H 0.000000 22 C 2.234231 0.000000 23 H 2.698058 1.088285 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 2.548147 0.545148 -0.386622 2 6 0 2.104345 -0.877465 -0.755908 3 1 0 2.879843 1.089473 -1.276891 4 1 0 3.403996 0.503785 0.299606 5 1 0 1.633290 -0.884815 -1.740268 6 1 0 2.980164 -1.532788 -0.838131 7 6 0 1.103578 -1.457905 0.243298 8 1 0 0.929542 -2.529686 0.201308 9 6 0 0.908818 -0.760587 1.450483 10 1 0 0.434207 -1.288015 2.275234 11 6 0 0.941149 0.632476 1.458190 12 1 0 0.401439 1.185786 2.223055 13 6 0 1.430945 1.279995 0.323814 14 1 0 1.345335 2.358842 0.229636 15 8 0 -2.052668 0.211949 0.339103 16 6 0 -1.330150 1.255118 -0.277738 17 6 0 -1.633560 -1.017338 -0.169571 18 8 0 -1.590199 2.406003 -0.052568 19 8 0 -2.157180 -2.053530 0.140549 20 6 0 -0.278120 0.632671 -1.101642 21 1 0 0.210764 1.191277 -1.886626 22 6 0 -0.440746 -0.752052 -0.997357 23 1 0 0.055355 -1.489593 -1.625276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2324816 0.8765323 0.6648504 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 820.5312764268 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= 8.54D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.003169 -0.006273 -0.006251 Ang= -1.08 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. 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) = -612.665452679 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0090 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 0.004263143 -0.002583557 0.006439955 2 6 0.005305060 0.006128025 -0.012781303 3 1 0.000639272 0.000854299 -0.000371538 4 1 0.000110382 -0.000080603 -0.000096954 5 1 0.008954610 -0.003725007 -0.008984493 6 1 -0.002224065 -0.001046097 -0.002140545 7 6 0.001481156 -0.019641181 -0.008880990 8 1 -0.001624496 -0.000128073 0.000600672 9 6 -0.006834765 0.015784774 0.003372027 10 1 -0.000533472 -0.001034556 -0.000101797 11 6 0.002758144 -0.005389434 0.002988012 12 1 -0.000424414 -0.000063556 -0.002825084 13 6 -0.005651322 0.005267470 -0.003676574 14 1 0.000258337 0.000416902 0.000349827 15 8 0.000674881 -0.000568867 0.002443241 16 6 -0.002211917 0.002328113 0.001861534 17 6 -0.003219880 -0.001692951 -0.002646056 18 8 0.001352470 -0.000196283 0.002044734 19 8 0.000985762 0.000470058 0.002483357 20 6 -0.003258399 -0.003741658 0.003012095 21 1 0.000826225 0.000986341 0.000690328 22 6 0.004024469 0.002974885 -0.008555860 23 1 -0.005651182 0.004680956 0.024775411 ------------------------------------------------------------------- Cartesian Forces: Max 0.024775411 RMS 0.005702499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018771659 RMS 0.003919823 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 --- -0.04172 0.00030 0.00277 0.00948 0.00970 Eigenvalues --- 0.01391 0.01574 0.01695 0.01848 0.02120 Eigenvalues --- 0.02222 0.02528 0.02988 0.03043 0.03376 Eigenvalues --- 0.03845 0.03923 0.04180 0.04461 0.04781 Eigenvalues --- 0.04938 0.05439 0.06401 0.07473 0.07493 Eigenvalues --- 0.07926 0.08797 0.09357 0.10659 0.10921 Eigenvalues --- 0.11203 0.11713 0.12551 0.13600 0.13784 Eigenvalues --- 0.14607 0.16968 0.18846 0.22407 0.24142 Eigenvalues --- 0.24641 0.25197 0.26666 0.27484 0.28126 Eigenvalues --- 0.29414 0.31033 0.31970 0.33091 0.33133 Eigenvalues --- 0.33705 0.34104 0.35894 0.35957 0.35974 Eigenvalues --- 0.36094 0.37487 0.50432 0.51348 0.53065 Eigenvalues --- 0.93261 0.94110 1.11156 Eigenvectors required to have negative eigenvalues: R10 R16 D83 D80 D74 1 0.47904 0.40988 0.26961 0.24186 -0.23800 D77 D86 A46 D47 D10 1 -0.21897 0.15604 -0.15590 0.15267 -0.14086 RFO step: Lambda0=1.657867401D-04 Lambda=-1.38551597D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.949 Iteration 1 RMS(Cart)= 0.06562011 RMS(Int)= 0.00334573 Iteration 2 RMS(Cart)= 0.00364249 RMS(Int)= 0.00101015 Iteration 3 RMS(Cart)= 0.00001455 RMS(Int)= 0.00101005 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00101005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90130 -0.00004 0.00000 0.05025 0.05149 2.95279 R2 2.06913 0.00013 0.00000 -0.00108 -0.00108 2.06805 R3 2.07448 0.00008 0.00000 0.00022 0.00022 2.07470 R4 2.86146 0.00600 0.00000 -0.00149 -0.00180 2.85966 R5 2.06224 -0.00168 0.00000 0.03263 0.03263 2.09487 R6 2.07291 0.00058 0.00000 -0.00294 -0.00294 2.06997 R7 2.88878 0.01227 0.00000 -0.01341 -0.01167 2.87712 R8 2.05343 -0.00010 0.00000 0.00441 0.00441 2.05784 R9 2.66007 -0.00322 0.00000 -0.02079 -0.01960 2.64047 R10 3.97400 0.01877 0.00000 0.18863 0.18808 4.16207 R11 2.05594 0.00000 0.00000 -0.00123 -0.00123 2.05471 R12 2.63326 0.00012 0.00000 0.01835 0.01870 2.65196 R13 2.05490 -0.00051 0.00000 -0.00080 -0.00080 2.05410 R14 2.63614 -0.00330 0.00000 -0.00231 -0.00314 2.63301 R15 2.05286 -0.00022 0.00000 -0.00038 -0.00038 2.05249 R16 4.37987 0.00415 0.00000 -0.01821 -0.01876 4.36111 R17 2.66627 -0.00001 0.00000 -0.00376 -0.00363 2.66265 R18 2.63584 0.00141 0.00000 0.00203 0.00210 2.63794 R19 2.26992 0.00068 0.00000 -0.00068 -0.00068 2.26925 R20 2.78568 0.00182 0.00000 0.00778 0.00778 2.79346 R21 2.27086 0.00005 0.00000 -0.00030 -0.00030 2.27055 R22 2.78913 0.00197 0.00000 -0.00236 -0.00244 2.78669 R23 2.04165 0.00025 0.00000 0.00288 0.00288 2.04452 R24 2.64209 0.00133 0.00000 -0.01919 -0.02121 2.62088 R25 2.05656 -0.01034 0.00000 -0.04116 -0.04116 2.01540 A1 1.93119 -0.00329 0.00000 0.03886 0.04039 1.97157 A2 1.91857 0.00088 0.00000 -0.06897 -0.06970 1.84887 A3 1.92757 0.00291 0.00000 0.05508 0.05306 1.98063 A4 1.86588 0.00049 0.00000 0.00284 0.00314 1.86901 A5 1.94306 0.00341 0.00000 -0.01142 -0.01456 1.92850 A6 1.87571 -0.00453 0.00000 -0.02183 -0.01965 1.85606 A7 1.92621 -0.00526 0.00000 0.07301 0.07447 2.00068 A8 1.91856 0.00448 0.00000 -0.00224 -0.00434 1.91422 A9 1.96476 -0.00659 0.00000 -0.05575 -0.05781 1.90695 A10 1.84731 -0.00266 0.00000 -0.00947 -0.01003 1.83728 A11 1.88016 0.00850 0.00000 0.01350 0.01613 1.89629 A12 1.92288 0.00178 0.00000 -0.01536 -0.01699 1.90589 A13 2.04216 -0.00090 0.00000 -0.05312 -0.05291 1.98925 A14 2.05222 0.00285 0.00000 0.08025 0.07958 2.13180 A15 1.53848 0.01301 0.00000 0.01681 0.02005 1.55853 A16 2.09392 -0.00343 0.00000 -0.02292 -0.02247 2.07145 A17 1.76262 -0.00053 0.00000 0.03081 0.02981 1.79242 A18 1.81117 -0.00794 0.00000 -0.05281 -0.05294 1.75823 A19 2.06045 0.00205 0.00000 0.01617 0.01624 2.07669 A20 2.09067 -0.00064 0.00000 -0.01492 -0.01502 2.07565 A21 2.08355 -0.00083 0.00000 0.00874 0.00827 2.09182 A22 2.09562 -0.00063 0.00000 0.00239 0.00320 2.09882 A23 2.05747 0.00020 0.00000 0.00005 -0.00172 2.05576 A24 2.10605 0.00061 0.00000 0.00056 0.00123 2.10727 A25 1.99909 -0.00018 0.00000 0.03221 0.03109 2.03017 A26 2.09373 -0.00082 0.00000 -0.00273 -0.00238 2.09136 A27 1.69104 0.01032 0.00000 -0.02528 -0.02582 1.66522 A28 2.09880 -0.00016 0.00000 -0.01736 -0.01677 2.08202 A29 1.68261 -0.00497 0.00000 0.02420 0.02500 1.70761 A30 1.73751 -0.00252 0.00000 -0.02376 -0.02488 1.71263 A31 1.91590 0.00016 0.00000 -0.00708 -0.00728 1.90862 A32 2.11247 0.00056 0.00000 0.00358 0.00369 2.11615 A33 1.87299 0.00012 0.00000 -0.00192 -0.00221 1.87078 A34 2.29674 -0.00063 0.00000 -0.00214 -0.00201 2.29473 A35 2.13519 -0.00041 0.00000 -0.00171 -0.00157 2.13362 A36 1.86394 0.00022 0.00000 0.00360 0.00315 1.86708 A37 2.28085 0.00041 0.00000 -0.00057 -0.00040 2.28045 A38 1.63542 0.00039 0.00000 0.00577 0.00639 1.64180 A39 1.53957 0.00156 0.00000 0.07042 0.07095 1.61052 A40 1.89284 0.00091 0.00000 -0.01500 -0.01544 1.87740 A41 2.10681 0.00053 0.00000 -0.02518 -0.02647 2.08033 A42 1.86868 0.00019 0.00000 0.00321 0.00335 1.87203 A43 2.23815 -0.00185 0.00000 -0.00631 -0.00800 2.23015 A44 1.77448 0.00236 0.00000 0.02676 0.02712 1.80160 A45 1.86608 -0.00411 0.00000 -0.00194 -0.00271 1.86337 A46 1.34710 0.00639 0.00000 -0.00615 -0.00566 1.34143 A47 1.89004 -0.00056 0.00000 -0.00100 -0.00045 1.88959 A48 2.17754 -0.00288 0.00000 -0.01670 -0.01660 2.16094 A49 2.18358 0.00199 0.00000 0.01256 0.01172 2.19530 D1 -0.60411 0.00323 0.00000 0.09402 0.09240 -0.51171 D2 1.42707 -0.00045 0.00000 0.12413 0.12313 1.55021 D3 -2.70543 0.00050 0.00000 0.06330 0.06097 -2.64445 D4 -2.66101 0.00409 0.00000 0.10946 0.10859 -2.55242 D5 -0.62983 0.00041 0.00000 0.13958 0.13933 -0.49050 D6 1.52086 0.00136 0.00000 0.07874 0.07716 1.59802 D7 1.55539 0.00733 0.00000 0.14528 0.14553 1.70092 D8 -2.69661 0.00366 0.00000 0.17540 0.17627 -2.52035 D9 -0.54593 0.00460 0.00000 0.11456 0.11410 -0.43182 D10 0.97114 0.00171 0.00000 -0.09231 -0.09537 0.87577 D11 -2.61583 -0.00099 0.00000 -0.06876 -0.07076 -2.68659 D12 -0.77933 0.00229 0.00000 -0.11371 -0.11673 -0.89607 D13 3.12376 0.00196 0.00000 -0.01122 -0.01292 3.11084 D14 -0.46321 -0.00073 0.00000 0.01232 0.01168 -0.45152 D15 1.37329 0.00255 0.00000 -0.03262 -0.03428 1.33900 D16 -1.12164 0.00173 0.00000 -0.02708 -0.02820 -1.14984 D17 1.57457 -0.00097 0.00000 -0.00354 -0.00359 1.57098 D18 -2.87212 0.00231 0.00000 -0.04849 -0.04956 -2.92168 D19 -2.88242 -0.00213 0.00000 -0.07310 -0.07193 -2.95435 D20 -0.19434 -0.00636 0.00000 -0.07000 -0.06978 -0.26412 D21 1.63104 -0.00816 0.00000 -0.11266 -0.11036 1.52068 D22 1.27315 0.00280 0.00000 -0.13864 -0.13858 1.13457 D23 -2.32196 -0.00143 0.00000 -0.13555 -0.13644 -2.45839 D24 -0.49658 -0.00323 0.00000 -0.17821 -0.17701 -0.67359 D25 -0.73414 0.00031 0.00000 -0.12684 -0.12655 -0.86069 D26 1.95393 -0.00392 0.00000 -0.12375 -0.12440 1.82953 D27 -2.50387 -0.00572 0.00000 -0.16641 -0.16498 -2.66885 D28 -2.84220 0.00557 0.00000 0.01313 0.01367 -2.82853 D29 0.63083 0.00382 0.00000 -0.02167 -0.02103 0.60980 D30 -0.16806 0.00196 0.00000 0.00933 0.00951 -0.15855 D31 -2.97822 0.00020 0.00000 -0.02546 -0.02519 -3.00341 D32 1.77955 -0.00609 0.00000 -0.00116 -0.00030 1.77924 D33 -1.03061 -0.00784 0.00000 -0.03595 -0.03501 -1.06562 D34 -3.01080 0.00107 0.00000 -0.03392 -0.03267 -3.04347 D35 -1.03088 -0.00002 0.00000 -0.02445 -0.02259 -1.05347 D36 1.11908 0.00374 0.00000 -0.01246 -0.01130 1.10779 D37 1.22747 -0.00060 0.00000 0.01496 0.01482 1.24229 D38 -3.07579 -0.00169 0.00000 0.02443 0.02491 -3.05089 D39 -0.92583 0.00207 0.00000 0.03642 0.03619 -0.88964 D40 -0.95176 0.00666 0.00000 0.04849 0.04862 -0.90315 D41 1.02815 0.00557 0.00000 0.05795 0.05870 1.08685 D42 -3.10507 0.00933 0.00000 0.06994 0.06999 -3.03508 D43 2.68773 0.00338 0.00000 0.07288 0.07305 2.76078 D44 -0.22166 0.00241 0.00000 0.05854 0.05964 -0.16201 D45 -0.11804 0.00106 0.00000 0.03629 0.03659 -0.08145 D46 -3.02742 0.00009 0.00000 0.02196 0.02317 -3.00425 D47 -0.59722 -0.00331 0.00000 0.02446 0.02387 -0.57335 D48 2.99115 -0.00042 0.00000 -0.00326 -0.00450 2.98666 D49 1.15859 0.00577 0.00000 0.01439 0.01404 1.17263 D50 2.77803 -0.00410 0.00000 0.00978 0.01012 2.78815 D51 0.08322 -0.00122 0.00000 -0.01794 -0.01825 0.06497 D52 -1.74935 0.00498 0.00000 -0.00029 0.00029 -1.74906 D53 3.04354 -0.00164 0.00000 0.05337 0.05170 3.09524 D54 -1.13365 -0.00102 0.00000 0.03213 0.03115 -1.10251 D55 1.13470 -0.00216 0.00000 0.05055 0.04865 1.18335 D56 1.02323 -0.00240 0.00000 0.02046 0.02027 1.04350 D57 3.12922 -0.00178 0.00000 -0.00077 -0.00028 3.12894 D58 -0.88561 -0.00293 0.00000 0.01764 0.01722 -0.86839 D59 -1.10970 -0.00029 0.00000 0.03769 0.03728 -1.07242 D60 0.99629 0.00032 0.00000 0.01646 0.01672 1.01301 D61 -3.01854 -0.00082 0.00000 0.03487 0.03423 -2.98432 D62 3.05640 -0.00129 0.00000 -0.01264 -0.01225 3.04415 D63 -0.12766 -0.00010 0.00000 -0.02289 -0.02263 -0.15029 D64 -3.06124 0.00193 0.00000 0.03524 0.03502 -3.02622 D65 0.15786 -0.00074 0.00000 0.01938 0.01921 0.17707 D66 -1.88673 -0.00017 0.00000 0.03137 0.03153 -1.85520 D67 2.82361 -0.00225 0.00000 -0.05243 -0.05187 2.77174 D68 0.04340 0.00097 0.00000 0.01806 0.01800 0.06140 D69 1.20620 0.00124 0.00000 0.01983 0.01988 1.22608 D70 -0.36664 -0.00084 0.00000 -0.06398 -0.06353 -0.43017 D71 3.13633 0.00238 0.00000 0.00652 0.00635 -3.14050 D72 1.83283 -0.00231 0.00000 0.00120 0.00091 1.83374 D73 -0.12911 0.00142 0.00000 -0.00812 -0.00810 -0.13721 D74 -3.01233 0.00677 0.00000 0.00975 0.00965 -3.00267 D75 -1.22238 -0.00523 0.00000 -0.01643 -0.01667 -1.23905 D76 3.09886 -0.00151 0.00000 -0.02575 -0.02567 3.07319 D77 0.21565 0.00384 0.00000 -0.00788 -0.00792 0.20773 D78 -0.10310 -0.00117 0.00000 -0.03323 -0.03299 -0.13608 D79 1.79684 -0.00059 0.00000 -0.00407 -0.00348 1.79336 D80 -1.60425 -0.00686 0.00000 -0.02744 -0.02697 -1.63122 D81 -1.84843 -0.00202 0.00000 -0.03538 -0.03567 -1.88410 D82 0.05151 -0.00144 0.00000 -0.00621 -0.00616 0.04535 D83 2.93361 -0.00771 0.00000 -0.02959 -0.02965 2.90396 D84 1.69055 0.00081 0.00000 0.04709 0.04684 1.73740 D85 -2.69270 0.00140 0.00000 0.07626 0.07635 -2.61634 D86 0.18940 -0.00488 0.00000 0.05288 0.05286 0.24226 Item Value Threshold Converged? Maximum Force 0.018772 0.000450 NO RMS Force 0.003920 0.000300 NO Maximum Displacement 0.340323 0.001800 NO RMS Displacement 0.065959 0.001200 NO Predicted change in Energy=-1.007111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619804 -0.506535 -0.200650 2 6 0 0.730094 1.051890 -0.227243 3 1 0 1.560587 -0.996603 0.068421 4 1 0 0.380816 -0.809334 -1.228537 5 1 0 1.481965 1.473796 0.469594 6 1 0 1.042684 1.382572 -1.223634 7 6 0 -0.628601 1.657131 0.097798 8 1 0 -0.688659 2.730060 -0.078421 9 6 0 -1.805406 0.904653 0.061905 10 1 0 -2.760248 1.422066 0.009053 11 6 0 -1.761665 -0.442758 0.451748 12 1 0 -2.667872 -0.949449 0.773598 13 6 0 -0.510267 -1.016322 0.667121 14 1 0 -0.448596 -2.007353 1.107272 15 8 0 -1.981542 0.815588 3.417790 16 6 0 -1.073686 -0.258570 3.332374 17 6 0 -1.386745 1.966523 2.897973 18 8 0 -1.329716 -1.330043 3.810284 19 8 0 -1.912640 3.044929 2.962283 20 6 0 0.079582 0.206699 2.533197 21 1 0 1.026820 -0.308067 2.624295 22 6 0 -0.135264 1.545434 2.241400 23 1 0 0.592751 2.225183 1.860136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562549 0.000000 3 H 1.094367 2.230126 0.000000 4 H 1.097886 2.142135 1.763244 0.000000 5 H 2.261473 1.108556 2.503995 3.051043 0.000000 6 H 2.189531 1.095380 2.756465 2.289660 1.751659 7 C 2.515757 1.522504 3.440306 2.976833 2.150891 8 H 3.493217 2.202558 4.355306 3.872190 2.567125 9 C 2.818161 2.556178 3.865841 3.063097 3.361093 10 H 3.897207 3.517861 4.952080 4.046858 4.267451 11 C 2.470037 2.983935 3.389845 2.747356 3.767577 12 H 3.457476 4.068564 4.287116 3.650024 4.815151 13 C 1.513265 2.572137 2.155753 2.104851 3.195106 14 H 2.259335 3.539663 2.477428 2.753031 4.031390 15 O 4.648454 4.549184 5.200865 5.459805 4.595757 16 C 3.925768 4.200215 4.258812 4.818800 4.210458 17 C 4.443391 3.883882 5.047103 5.278044 3.790687 18 O 4.535018 5.120356 4.739892 5.346660 5.189150 19 O 5.387979 4.596664 6.063970 6.138263 4.495031 20 C 2.876537 2.959315 3.117120 3.908160 2.798335 21 H 2.861008 3.173137 2.700275 3.938643 2.832831 22 C 3.277852 2.662073 3.749627 4.225132 2.399971 23 H 3.421967 2.398465 3.811411 4.335103 1.813531 6 7 8 9 10 6 H 0.000000 7 C 2.148198 0.000000 8 H 2.474830 1.088962 0.000000 9 C 3.161112 1.397277 2.144510 0.000000 10 H 3.997920 2.146404 2.451526 1.087304 0.000000 11 C 3.742072 2.412187 3.391046 1.403356 2.161183 12 H 4.816168 3.377808 4.264036 2.165190 2.493420 13 C 3.426559 2.735961 3.824008 2.394540 3.382484 14 H 4.375914 3.805244 4.889436 3.378388 4.279104 15 O 5.568683 3.682526 4.190494 3.361685 3.548758 16 C 5.284844 3.785564 4.551228 3.547460 4.088213 17 C 4.819831 2.917445 3.151069 3.057144 3.244811 18 O 6.190871 4.816359 5.658393 4.389817 4.906106 19 O 5.386954 3.432203 3.292894 3.606172 3.474722 20 C 4.052656 2.921719 3.711886 3.185531 3.989117 21 H 4.202983 3.603554 4.413361 4.007248 4.916780 22 C 3.663407 2.202473 2.662922 2.819605 3.448062 23 H 3.228324 2.218157 2.378007 3.275454 3.913324 11 12 13 14 15 11 C 0.000000 12 H 1.086984 0.000000 13 C 1.393327 2.161265 0.000000 14 H 2.145185 2.481064 1.086130 0.000000 15 O 3.229426 3.252408 3.617558 3.956945 0.000000 16 C 2.967364 3.092907 2.827579 2.898286 1.409012 17 C 3.453870 3.828465 3.826523 4.458523 1.395939 18 O 3.500517 3.340205 3.263340 2.922566 2.276545 19 O 4.299947 4.616901 4.871158 5.577638 2.276444 20 C 2.853843 3.461411 2.307800 2.685938 2.324109 21 H 3.537478 4.181769 2.587430 2.713998 3.307941 22 C 3.130646 3.846165 3.030112 3.742555 2.307663 23 H 3.826846 4.678730 3.625920 4.423299 3.322684 16 17 18 19 20 16 C 0.000000 17 C 2.288613 0.000000 18 O 1.200834 3.420951 0.000000 19 O 3.428399 1.201525 4.494362 0.000000 20 C 1.478237 2.319516 2.445127 3.494083 0.000000 21 H 2.217194 3.327755 2.829181 4.471827 1.081916 22 C 2.307659 1.474655 3.486614 2.434589 1.386909 23 H 3.333696 2.249981 4.487604 2.857218 2.188752 21 22 23 21 H 0.000000 22 C 2.220926 0.000000 23 H 2.681363 1.066503 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 2.465540 0.719888 -0.428414 2 6 0 2.239956 -0.787198 -0.773906 3 1 0 2.698994 1.329039 -1.307092 4 1 0 3.345027 0.750222 0.228044 5 1 0 1.842106 -0.973321 -1.791732 6 1 0 3.195462 -1.321421 -0.735528 7 6 0 1.283910 -1.397602 0.241673 8 1 0 1.214666 -2.483008 0.187483 9 6 0 0.980669 -0.765722 1.450455 10 1 0 0.542977 -1.350876 2.255596 11 6 0 0.904040 0.635149 1.483554 12 1 0 0.344232 1.134568 2.270147 13 6 0 1.327270 1.335629 0.355917 14 1 0 1.145666 2.404751 0.295300 15 8 0 -2.075281 0.107064 0.354854 16 6 0 -1.427922 1.194840 -0.264003 17 6 0 -1.586321 -1.086685 -0.178556 18 8 0 -1.756983 2.327045 -0.036336 19 8 0 -2.060671 -2.154982 0.099646 20 6 0 -0.333187 0.640292 -1.088150 21 1 0 0.066715 1.231428 -1.901279 22 6 0 -0.412014 -0.741635 -1.001082 23 1 0 0.095991 -1.436137 -1.631182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2230086 0.8576409 0.6543899 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 815.8068465694 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= 8.58D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999524 -0.007085 -0.001013 -0.030022 Ang= -3.54 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. 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) = -612.672890953 A.U. after 13 cycles NFock= 13 Conv=0.89D-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 0.006987561 0.003023956 -0.000654791 2 6 -0.002796512 -0.005370028 0.002723888 3 1 0.001779728 0.002934330 -0.000669059 4 1 0.001539035 -0.003255579 0.000163731 5 1 -0.000776123 -0.008894874 -0.008744571 6 1 -0.001251759 -0.001782546 -0.001780495 7 6 0.000282371 0.000240544 -0.011106950 8 1 -0.002791976 0.000536458 0.004219985 9 6 0.001072518 0.003344695 0.003125168 10 1 0.000191364 -0.000262250 0.000035662 11 6 0.003901058 -0.003136279 0.000632923 12 1 -0.000097507 0.000193154 -0.001232042 13 6 -0.008033803 0.007401755 -0.001468998 14 1 0.001967698 -0.000167190 -0.000974181 15 8 0.001517634 -0.000793320 0.003508153 16 6 -0.004719694 0.002703357 -0.001447123 17 6 -0.004235701 -0.001562561 -0.006420456 18 8 0.001905291 0.000051844 0.002388697 19 8 0.000481053 0.000858356 0.002338835 20 6 -0.001775109 -0.005245274 0.007246093 21 1 0.000304534 -0.000202650 -0.004106439 22 6 -0.000891246 -0.002295912 -0.001159504 23 1 0.005439582 0.011680015 0.013381474 ------------------------------------------------------------------- Cartesian Forces: Max 0.013381474 RMS 0.004159343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011231956 RMS 0.002776830 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 --- -0.04149 0.00012 0.00280 0.00942 0.00968 Eigenvalues --- 0.01553 0.01581 0.01707 0.01970 0.02174 Eigenvalues --- 0.02285 0.02696 0.02954 0.03032 0.03413 Eigenvalues --- 0.03836 0.03953 0.04149 0.04476 0.04807 Eigenvalues --- 0.04932 0.05436 0.06418 0.07465 0.07864 Eigenvalues --- 0.07971 0.08871 0.09341 0.10695 0.10954 Eigenvalues --- 0.11232 0.11708 0.12552 0.13728 0.13755 Eigenvalues --- 0.14579 0.16918 0.18830 0.22448 0.24119 Eigenvalues --- 0.24627 0.25195 0.26668 0.27482 0.28154 Eigenvalues --- 0.29419 0.30966 0.31972 0.33102 0.33138 Eigenvalues --- 0.33710 0.34204 0.35894 0.35957 0.35974 Eigenvalues --- 0.36089 0.37486 0.50471 0.51333 0.53036 Eigenvalues --- 0.93259 0.94115 1.11684 Eigenvectors required to have negative eigenvalues: R10 R16 D83 D80 D74 1 -0.47381 -0.41874 -0.27188 -0.24443 0.23185 D77 A46 D86 D47 D10 1 0.21411 0.15286 -0.15267 -0.14960 0.13252 RFO step: Lambda0=9.330835918D-05 Lambda=-9.90814371D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06588918 RMS(Int)= 0.00321264 Iteration 2 RMS(Cart)= 0.00379859 RMS(Int)= 0.00098885 Iteration 3 RMS(Cart)= 0.00000665 RMS(Int)= 0.00098883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95279 -0.00731 0.00000 -0.01525 -0.01459 2.93820 R2 2.06805 0.00005 0.00000 -0.00117 -0.00117 2.06688 R3 2.07470 0.00041 0.00000 0.00103 0.00103 2.07573 R4 2.85966 0.00372 0.00000 -0.00062 -0.00057 2.85909 R5 2.09487 -0.00941 0.00000 -0.02388 -0.02388 2.07098 R6 2.06997 0.00073 0.00000 0.00642 0.00642 2.07639 R7 2.87712 0.00567 0.00000 -0.03241 -0.03203 2.84509 R8 2.05784 0.00000 0.00000 -0.00141 -0.00141 2.05643 R9 2.64047 -0.00334 0.00000 -0.02260 -0.02375 2.61672 R10 4.16207 0.01123 0.00000 0.17765 0.17841 4.34048 R11 2.05471 -0.00030 0.00000 -0.00025 -0.00025 2.05446 R12 2.65196 -0.00077 0.00000 0.01278 0.01103 2.66299 R13 2.05410 -0.00037 0.00000 0.00031 0.00031 2.05441 R14 2.63301 -0.00444 0.00000 -0.01307 -0.01358 2.61942 R15 2.05249 -0.00013 0.00000 0.00087 0.00087 2.05336 R16 4.36111 0.00278 0.00000 0.02968 0.02961 4.39072 R17 2.66265 -0.00028 0.00000 -0.01230 -0.01214 2.65051 R18 2.63794 0.00144 0.00000 0.00737 0.00777 2.64571 R19 2.26925 0.00049 0.00000 0.00054 0.00054 2.26979 R20 2.79346 0.00165 0.00000 0.00541 0.00511 2.79858 R21 2.27055 0.00069 0.00000 0.00022 0.00022 2.27077 R22 2.78669 0.00143 0.00000 0.00229 0.00237 2.78907 R23 2.04452 0.00002 0.00000 0.00009 0.00009 2.04461 R24 2.62088 0.00254 0.00000 -0.00070 0.00003 2.62091 R25 2.01540 0.00638 0.00000 0.05366 0.05366 2.06906 A1 1.97157 -0.00221 0.00000 -0.01509 -0.01485 1.95672 A2 1.84887 0.00292 0.00000 0.03358 0.03645 1.88532 A3 1.98063 -0.00262 0.00000 -0.04364 -0.04758 1.93305 A4 1.86901 -0.00108 0.00000 -0.01638 -0.01715 1.85186 A5 1.92850 0.00505 0.00000 0.03874 0.03994 1.96844 A6 1.85606 -0.00215 0.00000 0.00487 0.00607 1.86214 A7 2.00068 -0.00656 0.00000 -0.00898 -0.01114 1.98954 A8 1.91422 -0.00066 0.00000 -0.04805 -0.04516 1.86906 A9 1.90695 0.00381 0.00000 0.09069 0.08950 1.99645 A10 1.83728 0.00073 0.00000 0.01801 0.01700 1.85428 A11 1.89629 0.00344 0.00000 -0.01358 -0.01440 1.88189 A12 1.90589 -0.00074 0.00000 -0.04444 -0.04261 1.86328 A13 1.98925 0.00406 0.00000 0.04130 0.04125 2.03050 A14 2.13180 -0.00439 0.00000 -0.04175 -0.04197 2.08983 A15 1.55853 0.00742 0.00000 -0.00636 -0.00796 1.55057 A16 2.07145 -0.00012 0.00000 0.02679 0.02573 2.09717 A17 1.79242 -0.00239 0.00000 -0.07144 -0.06970 1.72273 A18 1.75823 -0.00373 0.00000 0.01377 0.01424 1.77247 A19 2.07669 0.00008 0.00000 0.01166 0.01180 2.08849 A20 2.07565 0.00051 0.00000 -0.00855 -0.00932 2.06633 A21 2.09182 -0.00040 0.00000 -0.00861 -0.00796 2.08386 A22 2.09882 -0.00096 0.00000 -0.01539 -0.01501 2.08382 A23 2.05576 0.00079 0.00000 0.02287 0.02235 2.07811 A24 2.10727 0.00012 0.00000 -0.01099 -0.01077 2.09650 A25 2.03017 0.00009 0.00000 0.02743 0.02740 2.05757 A26 2.09136 -0.00169 0.00000 -0.01624 -0.01579 2.07557 A27 1.66522 0.00728 0.00000 -0.01513 -0.01830 1.64692 A28 2.08202 0.00084 0.00000 -0.00208 -0.00268 2.07934 A29 1.70761 -0.00332 0.00000 0.02907 0.02998 1.73759 A30 1.71263 -0.00208 0.00000 -0.03423 -0.03306 1.67956 A31 1.90862 0.00053 0.00000 -0.00057 -0.00025 1.90837 A32 2.11615 0.00056 0.00000 0.00665 0.00685 2.12300 A33 1.87078 0.00067 0.00000 0.00242 0.00195 1.87273 A34 2.29473 -0.00115 0.00000 -0.00848 -0.00827 2.28646 A35 2.13362 -0.00036 0.00000 -0.00392 -0.00422 2.12940 A36 1.86708 -0.00029 0.00000 0.00008 -0.00002 1.86706 A37 2.28045 0.00084 0.00000 0.00621 0.00592 2.28637 A38 1.64180 0.00098 0.00000 -0.00750 -0.00742 1.63438 A39 1.61052 -0.00099 0.00000 0.01719 0.01794 1.62845 A40 1.87740 0.00178 0.00000 0.01104 0.01033 1.88774 A41 2.08033 0.00163 0.00000 0.01744 0.01744 2.09777 A42 1.87203 -0.00090 0.00000 -0.00070 -0.00025 1.87178 A43 2.23015 -0.00136 0.00000 -0.02615 -0.02675 2.20340 A44 1.80160 0.00007 0.00000 -0.04449 -0.04405 1.75755 A45 1.86337 -0.00374 0.00000 -0.01613 -0.01723 1.84614 A46 1.34143 0.00580 0.00000 0.05945 0.05941 1.40084 A47 1.88959 0.00031 0.00000 -0.00114 -0.00164 1.88795 A48 2.16094 -0.00222 0.00000 -0.01036 -0.00954 2.15140 A49 2.19530 0.00109 0.00000 0.01016 0.00982 2.20512 D1 -0.51171 0.00257 0.00000 0.17039 0.17041 -0.34131 D2 1.55021 -0.00123 0.00000 0.15340 0.15404 1.70425 D3 -2.64445 -0.00022 0.00000 0.12532 0.12627 -2.51818 D4 -2.55242 0.00325 0.00000 0.17747 0.17688 -2.37554 D5 -0.49050 -0.00056 0.00000 0.16048 0.16052 -0.32998 D6 1.59802 0.00046 0.00000 0.13241 0.13275 1.73077 D7 1.70092 0.00543 0.00000 0.17381 0.17330 1.87422 D8 -2.52035 0.00162 0.00000 0.15682 0.15693 -2.36341 D9 -0.43182 0.00264 0.00000 0.12875 0.12917 -0.30266 D10 0.87577 0.00063 0.00000 -0.10289 -0.10045 0.77533 D11 -2.68659 -0.00104 0.00000 -0.08025 -0.07777 -2.76436 D12 -0.89607 0.00057 0.00000 -0.13331 -0.13019 -1.02626 D13 3.11084 -0.00024 0.00000 -0.12628 -0.12647 2.98437 D14 -0.45152 -0.00192 0.00000 -0.10364 -0.10380 -0.55532 D15 1.33900 -0.00031 0.00000 -0.15670 -0.15622 1.18278 D16 -1.14984 -0.00015 0.00000 -0.12327 -0.12253 -1.27237 D17 1.57098 -0.00183 0.00000 -0.10063 -0.09985 1.47113 D18 -2.92168 -0.00022 0.00000 -0.15369 -0.15228 -3.07396 D19 -2.95435 -0.00177 0.00000 -0.15445 -0.15673 -3.11107 D20 -0.26412 -0.00268 0.00000 -0.08411 -0.08591 -0.35003 D21 1.52068 -0.00290 0.00000 -0.07701 -0.07894 1.44174 D22 1.13457 0.00158 0.00000 -0.19455 -0.19530 0.93927 D23 -2.45839 0.00067 0.00000 -0.12421 -0.12448 -2.58288 D24 -0.67359 0.00045 0.00000 -0.11711 -0.11751 -0.79110 D25 -0.86069 -0.00073 0.00000 -0.18515 -0.18635 -1.04704 D26 1.82953 -0.00163 0.00000 -0.11481 -0.11553 1.71400 D27 -2.66885 -0.00186 0.00000 -0.10770 -0.10856 -2.77741 D28 -2.82853 0.00197 0.00000 -0.02525 -0.02657 -2.85510 D29 0.60980 0.00135 0.00000 -0.00341 -0.00551 0.60429 D30 -0.15855 0.00198 0.00000 0.05065 0.04985 -0.10870 D31 -3.00341 0.00135 0.00000 0.07249 0.07091 -2.93250 D32 1.77924 -0.00343 0.00000 -0.01582 -0.01511 1.76413 D33 -1.06562 -0.00406 0.00000 0.00602 0.00595 -1.05967 D34 -3.04347 0.00490 0.00000 0.03601 0.03631 -3.00715 D35 -1.05347 0.00381 0.00000 0.00909 0.01036 -1.04311 D36 1.10779 0.00645 0.00000 0.03326 0.03416 1.14195 D37 1.24229 -0.00086 0.00000 0.00140 0.00082 1.24312 D38 -3.05089 -0.00195 0.00000 -0.02552 -0.02513 -3.07602 D39 -0.88964 0.00069 0.00000 -0.00134 -0.00133 -0.89097 D40 -0.90315 0.00162 0.00000 -0.00663 -0.00699 -0.91014 D41 1.08685 0.00053 0.00000 -0.03355 -0.03294 1.05391 D42 -3.03508 0.00317 0.00000 -0.00938 -0.00914 -3.04422 D43 2.76078 0.00082 0.00000 0.01722 0.01798 2.77876 D44 -0.16201 0.00108 0.00000 0.03619 0.03604 -0.12598 D45 -0.08145 0.00010 0.00000 0.03575 0.03555 -0.04590 D46 -3.00425 0.00036 0.00000 0.05471 0.05361 -2.95064 D47 -0.57335 -0.00371 0.00000 -0.01766 -0.01563 -0.58898 D48 2.98666 -0.00140 0.00000 -0.03653 -0.03506 2.95159 D49 1.17263 0.00284 0.00000 -0.01334 -0.01352 1.15911 D50 2.78815 -0.00331 0.00000 0.00195 0.00308 2.79123 D51 0.06497 -0.00100 0.00000 -0.01692 -0.01635 0.04862 D52 -1.74906 0.00325 0.00000 0.00627 0.00519 -1.74387 D53 3.09524 -0.00134 0.00000 0.02850 0.02725 3.12249 D54 -1.10251 0.00029 0.00000 0.04720 0.04600 -1.05651 D55 1.18335 -0.00107 0.00000 0.02988 0.02831 1.21166 D56 1.04350 -0.00232 0.00000 -0.00172 -0.00227 1.04123 D57 3.12894 -0.00070 0.00000 0.01698 0.01648 -3.13777 D58 -0.86839 -0.00205 0.00000 -0.00034 -0.00121 -0.86960 D59 -1.07242 -0.00185 0.00000 0.00164 0.00176 -1.07066 D60 1.01301 -0.00022 0.00000 0.02034 0.02051 1.03353 D61 -2.98432 -0.00158 0.00000 0.00302 0.00283 -2.98149 D62 3.04415 -0.00091 0.00000 -0.02233 -0.02232 3.02183 D63 -0.15029 0.00050 0.00000 -0.01244 -0.01237 -0.16266 D64 -3.02622 0.00101 0.00000 0.03499 0.03476 -2.99146 D65 0.17707 -0.00176 0.00000 -0.00127 -0.00127 0.17580 D66 -1.85520 -0.00112 0.00000 0.01335 0.01396 -1.84124 D67 2.77174 -0.00073 0.00000 -0.00428 -0.00463 2.76711 D68 0.06140 0.00095 0.00000 0.02230 0.02226 0.08367 D69 1.22608 0.00057 0.00000 0.02534 0.02588 1.25196 D70 -0.43017 0.00096 0.00000 0.00771 0.00729 -0.42288 D71 -3.14050 0.00264 0.00000 0.03429 0.03418 -3.10632 D72 1.83374 -0.00164 0.00000 -0.02312 -0.02325 1.81049 D73 -0.13721 0.00241 0.00000 0.01583 0.01587 -0.12134 D74 -3.00267 0.00510 0.00000 0.01870 0.01877 -2.98390 D75 -1.23905 -0.00466 0.00000 -0.06303 -0.06322 -1.30227 D76 3.07319 -0.00061 0.00000 -0.02407 -0.02410 3.04909 D77 0.20773 0.00208 0.00000 -0.02121 -0.02119 0.18654 D78 -0.13608 0.00095 0.00000 0.03170 0.03122 -0.10487 D79 1.79336 -0.00057 0.00000 -0.02719 -0.02714 1.76623 D80 -1.63122 -0.00399 0.00000 -0.03427 -0.03411 -1.66533 D81 -1.88410 -0.00046 0.00000 0.03620 0.03574 -1.84836 D82 0.04535 -0.00198 0.00000 -0.02269 -0.02262 0.02273 D83 2.90396 -0.00540 0.00000 -0.02978 -0.02959 2.87437 D84 1.73740 0.00042 0.00000 0.05064 0.04968 1.78708 D85 -2.61634 -0.00110 0.00000 -0.00825 -0.00867 -2.62502 D86 0.24226 -0.00452 0.00000 -0.01533 -0.01565 0.22662 Item Value Threshold Converged? Maximum Force 0.011232 0.000450 NO RMS Force 0.002777 0.000300 NO Maximum Displacement 0.310724 0.001800 NO RMS Displacement 0.065778 0.001200 NO Predicted change in Energy=-8.068494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658948 -0.518371 -0.168298 2 6 0 0.661437 1.033042 -0.271271 3 1 0 1.613281 -0.908263 0.197096 4 1 0 0.530715 -0.925890 -1.180242 5 1 0 1.439297 1.518243 0.329185 6 1 0 0.878255 1.286809 -1.318125 7 6 0 -0.654419 1.680762 0.068845 8 1 0 -0.696734 2.764408 -0.021318 9 6 0 -1.819209 0.933158 0.026703 10 1 0 -2.781931 1.437794 0.005505 11 6 0 -1.757919 -0.424447 0.399506 12 1 0 -2.668053 -0.936311 0.702070 13 6 0 -0.521282 -0.999723 0.646822 14 1 0 -0.477809 -1.984758 1.103435 15 8 0 -1.987067 0.806751 3.403998 16 6 0 -1.093356 -0.271328 3.324727 17 6 0 -1.362988 1.962935 2.920361 18 8 0 -1.358165 -1.345043 3.793454 19 8 0 -1.866692 3.049048 3.023209 20 6 0 0.082710 0.187605 2.550493 21 1 0 1.030669 -0.325188 2.645657 22 6 0 -0.096572 1.538460 2.292409 23 1 0 0.671078 2.241799 1.953539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554828 0.000000 3 H 1.093746 2.212248 0.000000 4 H 1.098429 2.163499 1.751948 0.000000 5 H 2.237014 1.095917 2.436319 3.012918 0.000000 6 H 2.151481 1.098777 2.766677 2.244066 1.755552 7 C 2.572422 1.505556 3.444120 3.124002 2.116090 8 H 3.554731 2.214663 4.344236 4.058082 2.497681 9 C 2.878580 2.500474 3.898955 3.230312 3.324407 10 H 3.961872 3.478105 4.985838 4.238705 4.234384 11 C 2.484445 2.903016 3.411750 2.825755 3.741815 12 H 3.464268 3.988891 4.311103 3.711512 4.799396 13 C 1.512965 2.524649 2.183341 2.109576 3.207011 14 H 2.249403 3.506397 2.520505 2.711734 4.067650 15 O 4.638819 4.535790 5.117421 5.509676 4.658398 16 C 3.915715 4.208549 4.184931 4.833301 4.311632 17 C 4.448024 3.892238 4.951578 5.361564 3.842492 18 O 4.521903 5.124068 4.685515 5.336778 5.293898 19 O 5.412120 4.616202 5.979752 6.262323 4.531080 20 C 2.867451 3.002006 3.013644 3.919051 2.923206 21 H 2.844968 3.238764 2.583576 3.904907 2.988521 22 C 3.294912 2.720750 3.646969 4.304162 2.492699 23 H 3.481505 2.531989 3.727698 4.458087 1.937064 6 7 8 9 10 6 H 0.000000 7 C 2.104276 0.000000 8 H 2.519047 1.088214 0.000000 9 C 3.034789 1.384710 2.148426 0.000000 10 H 3.895094 2.142277 2.471573 1.087171 0.000000 11 C 3.581629 2.399782 3.387034 1.409195 2.161429 12 H 4.647554 3.362256 4.254963 2.161382 2.476801 13 C 3.323846 2.745320 3.826993 2.409396 3.385750 14 H 4.290223 3.812821 4.885445 3.387173 4.269460 15 O 5.544274 3.696363 4.150924 3.383826 3.546798 16 C 5.279311 3.821530 4.535308 3.585333 4.097513 17 C 4.842013 2.951752 3.120854 3.105131 3.284137 18 O 6.168992 4.850099 5.646022 4.426191 4.911195 19 O 5.430230 3.474202 3.273983 3.668554 3.541234 20 C 4.099676 2.988554 3.723124 3.246946 4.030645 21 H 4.281744 3.674686 4.431961 4.069909 4.961293 22 C 3.748276 2.296885 2.686350 2.909861 3.528628 23 H 3.414486 2.371451 2.458473 3.409805 4.045310 11 12 13 14 15 11 C 0.000000 12 H 1.087149 0.000000 13 C 1.386138 2.148418 0.000000 14 H 2.137468 2.461201 1.086591 0.000000 15 O 3.255047 3.286704 3.607477 3.919563 0.000000 16 C 3.003666 3.130528 2.833549 2.872086 1.402589 17 C 3.494321 3.876808 3.828158 4.434980 1.400051 18 O 3.539235 3.382236 3.274280 2.901803 2.275392 19 O 4.354402 4.681127 4.883634 5.563608 2.277584 20 C 2.896424 3.499508 2.323471 2.669704 2.322884 21 H 3.582077 4.222742 2.618949 2.721787 3.311057 22 C 3.193143 3.907197 3.054621 3.737923 2.311926 23 H 3.927329 4.776647 3.692790 4.461659 3.350960 16 17 18 19 20 16 C 0.000000 17 C 2.286514 0.000000 18 O 1.201121 3.421262 0.000000 19 O 3.422551 1.201639 4.489979 0.000000 20 C 1.480943 2.319190 2.443376 3.494493 0.000000 21 H 2.230588 3.322734 2.839731 4.463487 1.081961 22 C 2.309674 1.475911 3.487025 2.439112 1.386924 23 H 3.362914 2.269347 4.513153 2.869864 2.218613 21 22 23 21 H 0.000000 22 C 2.206500 0.000000 23 H 2.682864 1.094900 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 2.446522 0.740743 -0.512983 2 6 0 2.243794 -0.786287 -0.724108 3 1 0 2.566571 1.274917 -1.459834 4 1 0 3.384612 0.885781 0.039733 5 1 0 1.915946 -1.056829 -1.734235 6 1 0 3.222326 -1.264873 -0.580090 7 6 0 1.297863 -1.429064 0.255050 8 1 0 1.155389 -2.503229 0.154651 9 6 0 1.021687 -0.800025 1.457322 10 1 0 0.566720 -1.364212 2.267654 11 6 0 0.969618 0.608018 1.480408 12 1 0 0.438137 1.109184 2.285550 13 6 0 1.342065 1.314347 0.347376 14 1 0 1.136425 2.380107 0.296919 15 8 0 -2.058896 0.112238 0.395220 16 6 0 -1.431057 1.202980 -0.223936 17 6 0 -1.599777 -1.076945 -0.183739 18 8 0 -1.751585 2.334991 0.017944 19 8 0 -2.097379 -2.141374 0.067897 20 6 0 -0.360740 0.660498 -1.091880 21 1 0 0.023439 1.249075 -1.914451 22 6 0 -0.456890 -0.722383 -1.047688 23 1 0 0.014792 -1.428052 -1.739318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2147612 0.8477377 0.6497825 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 813.1405442857 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= 8.31D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.003855 -0.006280 0.002065 Ang= -0.88 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. 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) = -612.678070398 A.U. after 13 cycles NFock= 13 Conv=0.76D-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 -0.004408311 0.003690773 0.001711055 2 6 0.007399423 0.004513838 -0.010948565 3 1 -0.000290399 0.001067920 0.002234716 4 1 0.000723116 -0.000850410 0.000499167 5 1 0.005036702 -0.005619361 -0.004330686 6 1 0.001935752 0.002124570 0.000976105 7 6 -0.003968527 -0.004784615 -0.006643610 8 1 -0.000921356 -0.000634623 0.000230104 9 6 -0.002568943 0.004855054 0.007281730 10 1 -0.000254107 -0.000463201 -0.000541087 11 6 0.001779063 -0.003205504 0.001300105 12 1 0.000096259 0.000110103 -0.000593798 13 6 -0.001173729 -0.003172194 -0.001546555 14 1 0.000575530 -0.000547596 -0.001196280 15 8 0.000749174 0.000114556 0.002687006 16 6 -0.002463061 0.001392824 -0.002428716 17 6 -0.001598545 -0.001067634 -0.004314072 18 8 0.001070905 -0.000037290 0.002100754 19 8 0.000310260 0.000067427 0.000680687 20 6 -0.001507158 0.004788999 0.007772095 21 1 -0.000745822 -0.002500741 -0.004558060 22 6 0.008511696 0.003387888 -0.003432375 23 1 -0.008287921 -0.003230785 0.013060281 ------------------------------------------------------------------- Cartesian Forces: Max 0.013060281 RMS 0.003866604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011924855 RMS 0.002438476 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 --- -0.04169 0.00077 0.00394 0.00946 0.00973 Eigenvalues --- 0.01558 0.01580 0.01725 0.01979 0.02191 Eigenvalues --- 0.02285 0.02699 0.02972 0.03039 0.03410 Eigenvalues --- 0.03870 0.03953 0.04153 0.04473 0.04834 Eigenvalues --- 0.04945 0.05451 0.06411 0.07456 0.07898 Eigenvalues --- 0.08120 0.08972 0.09339 0.10660 0.10959 Eigenvalues --- 0.11202 0.11692 0.12485 0.13746 0.13834 Eigenvalues --- 0.14590 0.16945 0.18826 0.22447 0.24117 Eigenvalues --- 0.24608 0.25170 0.26674 0.27456 0.28171 Eigenvalues --- 0.29428 0.30889 0.31970 0.33079 0.33142 Eigenvalues --- 0.33709 0.34412 0.35893 0.35957 0.35975 Eigenvalues --- 0.36087 0.37487 0.50443 0.51132 0.52988 Eigenvalues --- 0.93259 0.94115 1.11240 Eigenvectors required to have negative eigenvalues: R10 R16 D83 D80 D74 1 -0.48129 -0.41812 -0.26984 -0.24116 0.22687 D77 D47 D86 A46 D10 1 0.21232 -0.15294 -0.15097 0.14943 0.13580 RFO step: Lambda0=5.920273331D-05 Lambda=-6.43877226D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05201324 RMS(Int)= 0.00249795 Iteration 2 RMS(Cart)= 0.00261770 RMS(Int)= 0.00112257 Iteration 3 RMS(Cart)= 0.00000498 RMS(Int)= 0.00112256 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93820 0.00046 0.00000 0.03273 0.03418 2.97238 R2 2.06688 0.00011 0.00000 0.00312 0.00312 2.07001 R3 2.07573 -0.00023 0.00000 -0.00160 -0.00160 2.07413 R4 2.85909 0.00154 0.00000 -0.02034 -0.02023 2.83886 R5 2.07098 -0.00129 0.00000 0.03106 0.03106 2.10204 R6 2.07639 -0.00005 0.00000 -0.00445 -0.00445 2.07193 R7 2.84509 0.01105 0.00000 0.05358 0.05474 2.89982 R8 2.05643 -0.00062 0.00000 -0.00222 -0.00222 2.05421 R9 2.61672 0.00064 0.00000 -0.00183 -0.00100 2.61572 R10 4.34048 0.00829 0.00000 0.01229 0.01183 4.35232 R11 2.05446 0.00002 0.00000 -0.00034 -0.00034 2.05412 R12 2.66299 0.00053 0.00000 0.01259 0.01312 2.67611 R13 2.05441 -0.00029 0.00000 -0.00039 -0.00039 2.05402 R14 2.61942 -0.00329 0.00000 -0.01374 -0.01402 2.60540 R15 2.05336 0.00002 0.00000 0.00042 0.00042 2.05378 R16 4.39072 0.00256 0.00000 0.04978 0.04903 4.43975 R17 2.65051 -0.00031 0.00000 0.00041 0.00047 2.65098 R18 2.64571 0.00019 0.00000 -0.00614 -0.00595 2.63976 R19 2.26979 0.00061 0.00000 0.00085 0.00085 2.27064 R20 2.79858 0.00070 0.00000 -0.00535 -0.00546 2.79312 R21 2.27077 -0.00001 0.00000 -0.00018 -0.00018 2.27059 R22 2.78907 -0.00017 0.00000 0.01052 0.01053 2.79960 R23 2.04461 0.00013 0.00000 -0.00083 -0.00083 2.04378 R24 2.62091 -0.00142 0.00000 -0.02155 -0.02380 2.59711 R25 2.06906 -0.01192 0.00000 -0.03687 -0.03687 2.03219 A1 1.95672 -0.00333 0.00000 -0.00358 -0.00005 1.95667 A2 1.88532 -0.00006 0.00000 -0.02013 -0.02289 1.86243 A3 1.93305 0.00606 0.00000 0.06399 0.06184 1.99489 A4 1.85186 0.00130 0.00000 -0.00748 -0.00788 1.84399 A5 1.96844 -0.00120 0.00000 -0.04899 -0.04907 1.91937 A6 1.86214 -0.00297 0.00000 0.01434 0.01536 1.87749 A7 1.98954 -0.00349 0.00000 0.02293 0.02505 2.01459 A8 1.86906 0.00441 0.00000 0.02482 0.02372 1.89278 A9 1.99645 -0.00780 0.00000 -0.06343 -0.06556 1.93088 A10 1.85428 -0.00283 0.00000 -0.01342 -0.01417 1.84011 A11 1.88189 0.00778 0.00000 0.02362 0.02528 1.90717 A12 1.86328 0.00245 0.00000 0.00752 0.00773 1.87101 A13 2.03050 -0.00073 0.00000 -0.01177 -0.01062 2.01988 A14 2.08983 0.00166 0.00000 0.02650 0.02446 2.11429 A15 1.55057 0.00654 0.00000 0.02089 0.02229 1.57286 A16 2.09717 -0.00098 0.00000 0.00358 0.00287 2.10004 A17 1.72273 -0.00022 0.00000 -0.05164 -0.05332 1.66941 A18 1.77247 -0.00566 0.00000 -0.01575 -0.01514 1.75733 A19 2.08849 0.00038 0.00000 -0.00883 -0.00849 2.08000 A20 2.06633 0.00103 0.00000 0.01352 0.01304 2.07936 A21 2.08386 -0.00094 0.00000 -0.00481 -0.00478 2.07908 A22 2.08382 0.00018 0.00000 0.00493 0.00543 2.08924 A23 2.07811 -0.00023 0.00000 -0.01389 -0.01542 2.06269 A24 2.09650 0.00007 0.00000 0.00457 0.00515 2.10165 A25 2.05757 -0.00062 0.00000 0.02871 0.02710 2.08467 A26 2.07557 0.00023 0.00000 -0.01745 -0.01633 2.05923 A27 1.64692 0.00408 0.00000 -0.04778 -0.04732 1.59960 A28 2.07934 0.00013 0.00000 -0.00313 -0.00275 2.07658 A29 1.73759 -0.00328 0.00000 0.01264 0.01387 1.75145 A30 1.67956 -0.00009 0.00000 0.01355 0.01161 1.69117 A31 1.90837 -0.00057 0.00000 -0.00560 -0.00580 1.90257 A32 2.12300 0.00016 0.00000 -0.00165 -0.00153 2.12147 A33 1.87273 0.00021 0.00000 0.00028 -0.00016 1.87257 A34 2.28646 -0.00032 0.00000 0.00230 0.00241 2.28887 A35 2.12940 -0.00027 0.00000 0.00101 0.00103 2.13044 A36 1.86706 0.00045 0.00000 0.00374 0.00348 1.87054 A37 2.28637 -0.00013 0.00000 -0.00422 -0.00419 2.28218 A38 1.63438 -0.00026 0.00000 0.00566 0.00589 1.64028 A39 1.62845 -0.00107 0.00000 -0.03125 -0.03117 1.59728 A40 1.88774 0.00137 0.00000 -0.02489 -0.02480 1.86293 A41 2.09777 0.00052 0.00000 0.00843 0.00811 2.10588 A42 1.87178 -0.00002 0.00000 0.00879 0.00945 1.88123 A43 2.20340 -0.00043 0.00000 0.00989 0.00776 2.21116 A44 1.75755 0.00055 0.00000 -0.00365 -0.00329 1.75426 A45 1.84614 -0.00166 0.00000 0.02580 0.02577 1.87191 A46 1.40084 0.00226 0.00000 0.05734 0.05714 1.45798 A47 1.88795 0.00015 0.00000 -0.00647 -0.00632 1.88163 A48 2.15140 -0.00177 0.00000 -0.02244 -0.02330 2.12810 A49 2.20512 0.00118 0.00000 0.00341 -0.00012 2.20500 D1 -0.34131 0.00228 0.00000 0.14735 0.14681 -0.19450 D2 1.70425 -0.00032 0.00000 0.16027 0.16039 1.86464 D3 -2.51818 0.00112 0.00000 0.14903 0.14697 -2.37121 D4 -2.37554 0.00263 0.00000 0.17092 0.17017 -2.20537 D5 -0.32998 0.00003 0.00000 0.18384 0.18375 -0.14623 D6 1.73077 0.00147 0.00000 0.17259 0.17033 1.90110 D7 1.87422 0.00289 0.00000 0.13009 0.13055 2.00477 D8 -2.36341 0.00029 0.00000 0.14301 0.14414 -2.21927 D9 -0.30266 0.00173 0.00000 0.13176 0.13072 -0.17194 D10 0.77533 0.00062 0.00000 -0.09480 -0.09765 0.67768 D11 -2.76436 -0.00005 0.00000 -0.07360 -0.07605 -2.84041 D12 -1.02626 0.00223 0.00000 -0.08831 -0.09141 -1.11768 D13 2.98437 0.00009 0.00000 -0.08652 -0.08807 2.89630 D14 -0.55532 -0.00057 0.00000 -0.06532 -0.06647 -0.62179 D15 1.18278 0.00170 0.00000 -0.08003 -0.08183 1.10095 D16 -1.27237 -0.00081 0.00000 -0.11321 -0.11445 -1.38682 D17 1.47113 -0.00148 0.00000 -0.09202 -0.09285 1.37828 D18 -3.07396 0.00080 0.00000 -0.10673 -0.10821 3.10102 D19 -3.11107 -0.00149 0.00000 -0.14052 -0.13812 3.03399 D20 -0.35003 -0.00189 0.00000 -0.08930 -0.08776 -0.43780 D21 1.44174 -0.00446 0.00000 -0.09253 -0.08906 1.35268 D22 0.93927 0.00268 0.00000 -0.14238 -0.14186 0.79741 D23 -2.58288 0.00228 0.00000 -0.09116 -0.09151 -2.67438 D24 -0.79110 -0.00029 0.00000 -0.09439 -0.09280 -0.88390 D25 -1.04704 0.00109 0.00000 -0.14170 -0.14148 -1.18852 D26 1.71400 0.00069 0.00000 -0.09048 -0.09113 1.62287 D27 -2.77741 -0.00188 0.00000 -0.09370 -0.09242 -2.86983 D28 -2.85510 0.00222 0.00000 0.00054 0.00133 -2.85377 D29 0.60429 0.00076 0.00000 0.00181 0.00299 0.60728 D30 -0.10870 0.00189 0.00000 0.05065 0.05133 -0.05737 D31 -2.93250 0.00044 0.00000 0.05192 0.05300 -2.87950 D32 1.76413 -0.00257 0.00000 -0.02164 -0.02226 1.74187 D33 -1.05967 -0.00403 0.00000 -0.02037 -0.02059 -1.08026 D34 -3.00715 -0.00044 0.00000 -0.03708 -0.03547 -3.04263 D35 -1.04311 -0.00060 0.00000 -0.03723 -0.03530 -1.07840 D36 1.14195 0.00116 0.00000 -0.02108 -0.01944 1.12251 D37 1.24312 -0.00074 0.00000 -0.02575 -0.02502 1.21810 D38 -3.07602 -0.00090 0.00000 -0.02590 -0.02484 -3.10087 D39 -0.89097 0.00086 0.00000 -0.00975 -0.00899 -0.89995 D40 -0.91014 0.00219 0.00000 -0.00673 -0.00704 -0.91718 D41 1.05391 0.00203 0.00000 -0.00687 -0.00687 1.04705 D42 -3.04422 0.00378 0.00000 0.00928 0.00899 -3.03523 D43 2.77876 0.00193 0.00000 0.02124 0.02089 2.79965 D44 -0.12598 0.00181 0.00000 0.04128 0.04186 -0.08412 D45 -0.04590 0.00024 0.00000 0.02327 0.02325 -0.02265 D46 -2.95064 0.00012 0.00000 0.04331 0.04422 -2.90642 D47 -0.58898 -0.00056 0.00000 0.02260 0.02165 -0.56732 D48 2.95159 0.00009 0.00000 0.00468 0.00292 2.95451 D49 1.15911 0.00216 0.00000 -0.01812 -0.01848 1.14062 D50 2.79123 -0.00069 0.00000 0.04277 0.04277 2.83400 D51 0.04862 -0.00004 0.00000 0.02485 0.02403 0.07265 D52 -1.74387 0.00202 0.00000 0.00205 0.00263 -1.74124 D53 3.12249 -0.00177 0.00000 0.01265 0.01121 3.13370 D54 -1.05651 -0.00139 0.00000 0.01835 0.01670 -1.03981 D55 1.21166 -0.00190 0.00000 0.00573 0.00360 1.21526 D56 1.04123 -0.00149 0.00000 -0.00797 -0.00789 1.03334 D57 -3.13777 -0.00112 0.00000 -0.00227 -0.00241 -3.14017 D58 -0.86960 -0.00162 0.00000 -0.01489 -0.01550 -0.88510 D59 -1.07066 -0.00085 0.00000 -0.01116 -0.01154 -1.08220 D60 1.03353 -0.00048 0.00000 -0.00546 -0.00605 1.02748 D61 -2.98149 -0.00098 0.00000 -0.01808 -0.01915 -3.00064 D62 3.02183 -0.00041 0.00000 -0.01129 -0.01144 3.01039 D63 -0.16266 0.00059 0.00000 0.00886 0.00882 -0.15385 D64 -2.99146 0.00030 0.00000 0.01702 0.01695 -2.97451 D65 0.17580 -0.00131 0.00000 -0.00204 -0.00207 0.17373 D66 -1.84124 -0.00087 0.00000 0.01075 0.01045 -1.83079 D67 2.76711 0.00047 0.00000 0.04272 0.04232 2.80943 D68 0.08367 0.00049 0.00000 -0.01209 -0.01211 0.07156 D69 1.25196 0.00028 0.00000 0.03333 0.03322 1.28518 D70 -0.42288 0.00162 0.00000 0.06530 0.06509 -0.35779 D71 -3.10632 0.00164 0.00000 0.01049 0.01067 -3.09566 D72 1.81049 0.00001 0.00000 0.01841 0.01860 1.82909 D73 -0.12134 0.00155 0.00000 -0.00636 -0.00632 -0.12766 D74 -2.98390 0.00284 0.00000 0.08204 0.08131 -2.90259 D75 -1.30227 -0.00180 0.00000 -0.00313 -0.00279 -1.30506 D76 3.04909 -0.00025 0.00000 -0.02790 -0.02771 3.02138 D77 0.18654 0.00104 0.00000 0.06050 0.05992 0.24645 D78 -0.10487 -0.00099 0.00000 0.00686 0.00676 -0.09810 D79 1.76623 -0.00102 0.00000 0.01130 0.01159 1.77782 D80 -1.66533 -0.00297 0.00000 -0.08590 -0.08576 -1.75109 D81 -1.84836 -0.00120 0.00000 0.00641 0.00598 -1.84238 D82 0.02273 -0.00123 0.00000 0.01084 0.01080 0.03354 D83 2.87437 -0.00318 0.00000 -0.08635 -0.08655 2.78782 D84 1.78708 -0.00151 0.00000 -0.05216 -0.05284 1.73424 D85 -2.62502 -0.00154 0.00000 -0.04772 -0.04801 -2.67303 D86 0.22662 -0.00349 0.00000 -0.14492 -0.14537 0.08125 Item Value Threshold Converged? Maximum Force 0.011925 0.000450 NO RMS Force 0.002438 0.000300 NO Maximum Displacement 0.302538 0.001800 NO RMS Displacement 0.052132 0.001200 NO Predicted change in Energy=-4.944542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657595 -0.498432 -0.122572 2 6 0 0.682868 1.059242 -0.339533 3 1 0 1.572465 -0.862763 0.357193 4 1 0 0.644046 -0.955828 -1.120214 5 1 0 1.504241 1.600528 0.179780 6 1 0 0.831668 1.258445 -1.407387 7 6 0 -0.662944 1.682022 0.055043 8 1 0 -0.703734 2.768148 0.036973 9 6 0 -1.830151 0.938360 0.031501 10 1 0 -2.787139 1.453543 0.049202 11 6 0 -1.780072 -0.434582 0.374968 12 1 0 -2.690462 -0.949236 0.671215 13 6 0 -0.546917 -0.999344 0.622423 14 1 0 -0.501143 -1.995227 1.055189 15 8 0 -1.986443 0.807427 3.415354 16 6 0 -1.096879 -0.274324 3.335070 17 6 0 -1.358259 1.951077 2.916574 18 8 0 -1.357147 -1.340084 3.825167 19 8 0 -1.842676 3.044964 3.028190 20 6 0 0.075972 0.178161 2.557688 21 1 0 1.014870 -0.355570 2.615009 22 6 0 -0.093906 1.513466 2.280411 23 1 0 0.678343 2.211499 2.010517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572914 0.000000 3 H 1.095400 2.229555 0.000000 4 H 1.097581 2.161360 1.747385 0.000000 5 H 2.283388 1.112354 2.470614 2.994141 0.000000 6 H 2.183499 1.096420 2.856930 2.240686 1.757406 7 C 2.555338 1.534521 3.400630 3.169812 2.172301 8 H 3.542487 2.232662 4.297341 4.125965 2.501776 9 C 2.876976 2.543136 3.863667 3.322055 3.402738 10 H 3.963067 3.513906 4.946340 4.352658 4.295881 11 C 2.488743 2.967843 3.379817 2.895447 3.868654 12 H 3.470275 4.054004 4.275353 3.785262 4.933391 13 C 1.502258 2.583700 2.140277 2.111178 3.341036 14 H 2.229392 3.560465 2.463641 2.669117 4.209200 15 O 4.605771 4.613871 4.980735 5.531720 4.825228 16 C 3.883773 4.295184 4.042204 4.831648 4.498528 17 C 4.393196 3.945098 4.801799 5.362367 3.975781 18 O 4.511341 5.221412 4.564790 5.348758 5.488495 19 O 5.360439 4.654355 5.836758 6.276893 4.626195 20 C 2.824864 3.088448 2.857480 3.890450 3.117295 21 H 2.764490 3.292603 2.380314 3.801278 3.161668 22 C 3.222859 2.770163 3.481671 4.266877 2.640891 23 H 3.448800 2.617336 3.603335 4.453607 2.099283 6 7 8 9 10 6 H 0.000000 7 C 2.133538 0.000000 8 H 2.592844 1.087041 0.000000 9 C 3.042719 1.384182 2.148713 0.000000 10 H 3.905827 2.136455 2.463516 1.086992 0.000000 11 C 3.586686 2.414610 3.395618 1.416139 2.164561 12 H 4.647564 3.378464 4.262428 2.170804 2.483866 13 C 3.334402 2.743193 3.815932 2.398036 3.371028 14 H 4.292674 3.814267 4.875197 3.379369 4.258145 15 O 5.603927 3.715946 4.111353 3.389989 3.519880 16 C 5.344116 3.843718 4.504291 3.594699 4.079145 17 C 4.896138 2.957062 3.064002 3.093852 3.242076 18 O 6.238821 4.881483 5.626271 4.450499 4.909902 19 O 5.478879 3.476921 3.212661 3.663070 3.506993 20 C 4.178506 3.011782 3.697293 3.254662 4.014536 21 H 4.338004 3.676992 4.399714 4.054986 4.930672 22 C 3.810720 2.303146 2.641804 2.898774 3.497912 23 H 3.551603 2.429666 2.472826 3.439466 4.053495 11 12 13 14 15 11 C 0.000000 12 H 1.086941 0.000000 13 C 1.378717 2.144686 0.000000 14 H 2.129312 2.456553 1.086814 0.000000 15 O 3.290764 3.333437 3.624516 3.953652 0.000000 16 C 3.042144 3.176654 2.861217 2.917921 1.402839 17 C 3.511276 3.902334 3.824446 4.446653 1.396901 18 O 3.592029 3.446433 3.321166 2.972328 2.275031 19 O 4.376157 4.714627 4.880894 5.576376 2.275332 20 C 2.929952 3.533123 2.349416 2.704474 2.320587 21 H 3.582698 4.226140 2.612283 2.723933 3.316775 22 C 3.204491 3.923839 3.044398 3.738709 2.316955 23 H 3.964918 4.809659 3.706424 4.472179 3.323563 16 17 18 19 20 16 C 0.000000 17 C 2.279445 0.000000 18 O 1.201573 3.414276 0.000000 19 O 3.415855 1.201543 4.483253 0.000000 20 C 1.478055 2.308474 2.442416 3.481543 0.000000 21 H 2.232616 3.323147 2.839051 4.460932 1.081519 22 C 2.305310 1.481484 3.482067 2.441895 1.374329 23 H 3.329440 2.244217 4.477713 2.843564 2.190140 21 22 23 21 H 0.000000 22 C 2.198781 0.000000 23 H 2.658666 1.075389 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 2.379005 0.793153 -0.542709 2 6 0 2.327190 -0.767984 -0.727712 3 1 0 2.358885 1.322811 -1.501331 4 1 0 3.354304 1.025825 -0.096235 5 1 0 2.084773 -1.119425 -1.754871 6 1 0 3.320168 -1.176759 -0.506277 7 6 0 1.344578 -1.398182 0.268320 8 1 0 1.165015 -2.463110 0.144455 9 6 0 1.036971 -0.772010 1.463831 10 1 0 0.564635 -1.346374 2.256647 11 6 0 0.972627 0.642066 1.505001 12 1 0 0.436561 1.133553 2.312786 13 6 0 1.319751 1.343027 0.369651 14 1 0 1.110222 2.408472 0.323964 15 8 0 -2.070439 0.061201 0.395283 16 6 0 -1.473508 1.168717 -0.225231 17 6 0 -1.564393 -1.108400 -0.176801 18 8 0 -1.842029 2.289969 0.000076 19 8 0 -2.034752 -2.188761 0.058336 20 6 0 -0.389122 0.656609 -1.089232 21 1 0 0.011248 1.263517 -1.889889 22 6 0 -0.424981 -0.716321 -1.038665 23 1 0 0.003242 -1.391840 -1.757527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2094952 0.8400308 0.6464759 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 811.1714252247 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: "endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.001300 -0.000059 -0.013275 Ang= 1.53 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. 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) = -612.680446646 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 0.011278210 0.005520707 -0.004081997 2 6 -0.009509211 0.003181461 0.005305845 3 1 0.001054278 0.002127820 -0.000819419 4 1 -0.000467716 -0.002400373 0.000577303 5 1 -0.005482902 -0.010350153 -0.004246942 6 1 0.000285304 0.000188733 -0.000182354 7 6 0.009922080 -0.002410286 -0.007106447 8 1 -0.002633648 0.000152839 -0.002546139 9 6 -0.000000342 0.002629474 0.006802103 10 1 -0.000376476 -0.000151672 -0.000570114 11 6 0.001661834 0.002941666 0.000653581 12 1 -0.000114130 0.000363016 -0.001115208 13 6 -0.004570745 -0.003650169 -0.002258539 14 1 0.001462788 -0.000280452 -0.000627889 15 8 0.000684955 0.000050393 0.001392637 16 6 -0.002722504 -0.000596878 -0.000731560 17 6 -0.000494773 -0.000292759 -0.003415758 18 8 0.001111382 0.000349220 0.000946517 19 8 0.000081297 0.000080351 -0.000303597 20 6 -0.000313513 -0.002943676 0.007565945 21 1 -0.001025942 -0.002074574 -0.002979282 22 6 -0.001175483 0.003241142 0.004290324 23 1 0.001345257 0.004324169 0.003450990 ------------------------------------------------------------------- Cartesian Forces: Max 0.011278210 RMS 0.003643719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011072142 RMS 0.002036958 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 --- -0.04156 0.00032 0.00363 0.00963 0.01089 Eigenvalues --- 0.01559 0.01580 0.01742 0.01976 0.02187 Eigenvalues --- 0.02311 0.02697 0.02962 0.03031 0.03409 Eigenvalues --- 0.03933 0.03956 0.04151 0.04474 0.04903 Eigenvalues --- 0.05000 0.05440 0.06429 0.07459 0.07893 Eigenvalues --- 0.08249 0.09012 0.09387 0.10634 0.10967 Eigenvalues --- 0.11172 0.11684 0.12537 0.13672 0.13754 Eigenvalues --- 0.14765 0.16876 0.18816 0.22451 0.24134 Eigenvalues --- 0.24651 0.25276 0.26768 0.27425 0.28184 Eigenvalues --- 0.29424 0.30771 0.31967 0.33067 0.33137 Eigenvalues --- 0.33707 0.34543 0.35893 0.35959 0.35975 Eigenvalues --- 0.36080 0.37488 0.50497 0.51027 0.52995 Eigenvalues --- 0.93260 0.94113 1.10849 Eigenvectors required to have negative eigenvalues: R10 R16 D83 D80 D74 1 -0.47981 -0.42664 -0.25814 -0.22725 0.20652 D77 D47 D10 D16 D85 1 0.19539 -0.15764 0.15451 0.14720 0.14232 RFO step: Lambda0=5.237255473D-04 Lambda=-5.06123331D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05250954 RMS(Int)= 0.00287745 Iteration 2 RMS(Cart)= 0.00297597 RMS(Int)= 0.00122033 Iteration 3 RMS(Cart)= 0.00000629 RMS(Int)= 0.00122032 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97238 -0.00440 0.00000 -0.01668 -0.01592 2.95646 R2 2.07001 -0.00018 0.00000 -0.00328 -0.00328 2.06672 R3 2.07413 0.00048 0.00000 0.00022 0.00022 2.07435 R4 2.83886 0.00606 0.00000 0.03892 0.03937 2.87823 R5 2.10204 -0.01107 0.00000 -0.01739 -0.01739 2.08465 R6 2.07193 0.00025 0.00000 0.00352 0.00352 2.07545 R7 2.89982 -0.00576 0.00000 -0.05928 -0.05904 2.84078 R8 2.05421 0.00029 0.00000 -0.00022 -0.00022 2.05399 R9 2.61572 -0.00282 0.00000 -0.00910 -0.00963 2.60609 R10 4.35232 0.00582 0.00000 -0.01324 -0.01311 4.33921 R11 2.05412 0.00025 0.00000 -0.00015 -0.00015 2.05396 R12 2.67611 -0.00154 0.00000 -0.01276 -0.01477 2.66135 R13 2.05402 -0.00038 0.00000 0.00150 0.00150 2.05552 R14 2.60540 0.00048 0.00000 0.00827 0.00693 2.61232 R15 2.05378 0.00007 0.00000 0.00072 0.00072 2.05450 R16 4.43975 0.00298 0.00000 -0.02206 -0.02151 4.41825 R17 2.65098 0.00108 0.00000 -0.00053 -0.00068 2.65030 R18 2.63976 0.00149 0.00000 0.00130 0.00150 2.64126 R19 2.27064 -0.00017 0.00000 -0.00102 -0.00102 2.26962 R20 2.79312 0.00081 0.00000 0.00166 0.00139 2.79451 R21 2.27059 0.00002 0.00000 -0.00033 -0.00033 2.27026 R22 2.79960 -0.00154 0.00000 0.00116 0.00141 2.80101 R23 2.04378 -0.00003 0.00000 -0.00100 -0.00100 2.04278 R24 2.59711 0.00420 0.00000 0.02302 0.02413 2.62124 R25 2.03219 0.00291 0.00000 0.02515 0.02515 2.05735 A1 1.95667 -0.00006 0.00000 -0.01099 -0.01188 1.94480 A2 1.86243 0.00256 0.00000 0.06693 0.06832 1.93075 A3 1.99489 -0.00445 0.00000 -0.07662 -0.07827 1.91662 A4 1.84399 -0.00082 0.00000 0.00154 0.00092 1.84490 A5 1.91937 0.00389 0.00000 0.02980 0.02778 1.94714 A6 1.87749 -0.00099 0.00000 -0.00312 -0.00001 1.87748 A7 2.01459 -0.00591 0.00000 -0.09727 -0.10059 1.91400 A8 1.89278 -0.00105 0.00000 -0.00601 -0.00364 1.88913 A9 1.93088 0.00612 0.00000 0.08319 0.08221 2.01309 A10 1.84011 0.00137 0.00000 0.01868 0.01728 1.85739 A11 1.90717 0.00119 0.00000 0.03369 0.03771 1.94489 A12 1.87101 -0.00184 0.00000 -0.03386 -0.03447 1.83654 A13 2.01988 0.00231 0.00000 -0.00361 -0.00292 2.01696 A14 2.11429 -0.00175 0.00000 -0.01730 -0.01748 2.09681 A15 1.57286 0.00443 0.00000 0.00074 -0.00085 1.57201 A16 2.10004 -0.00093 0.00000 0.01046 0.00931 2.10935 A17 1.66941 -0.00014 0.00000 0.01024 0.01149 1.68091 A18 1.75733 -0.00278 0.00000 0.01893 0.01943 1.77676 A19 2.08000 0.00045 0.00000 0.02247 0.02252 2.10252 A20 2.07936 -0.00009 0.00000 -0.02913 -0.02961 2.04975 A21 2.07908 0.00013 0.00000 0.01076 0.01141 2.09049 A22 2.08924 -0.00126 0.00000 -0.01436 -0.01372 2.07552 A23 2.06269 0.00145 0.00000 0.02597 0.02453 2.08722 A24 2.10165 -0.00007 0.00000 -0.01808 -0.01743 2.08422 A25 2.08467 -0.00164 0.00000 0.01633 0.01710 2.10177 A26 2.05923 0.00026 0.00000 -0.01506 -0.01480 2.04443 A27 1.59960 0.00480 0.00000 -0.01862 -0.02156 1.57804 A28 2.07658 0.00130 0.00000 -0.00363 -0.00438 2.07220 A29 1.75145 -0.00341 0.00000 0.03524 0.03568 1.78713 A30 1.69117 -0.00113 0.00000 -0.01149 -0.01022 1.68095 A31 1.90257 0.00125 0.00000 0.00269 0.00294 1.90551 A32 2.12147 0.00096 0.00000 0.00287 0.00304 2.12451 A33 1.87257 -0.00076 0.00000 0.00009 -0.00027 1.87230 A34 2.28887 -0.00019 0.00000 -0.00289 -0.00271 2.28616 A35 2.13044 0.00045 0.00000 -0.00182 -0.00209 2.12834 A36 1.87054 -0.00034 0.00000 0.00450 0.00484 1.87538 A37 2.28218 -0.00010 0.00000 -0.00282 -0.00308 2.27910 A38 1.64028 0.00109 0.00000 0.01775 0.01839 1.65867 A39 1.59728 -0.00118 0.00000 0.00289 0.00331 1.60059 A40 1.86293 0.00008 0.00000 -0.02159 -0.02242 1.84051 A41 2.10588 0.00068 0.00000 -0.01276 -0.01290 2.09298 A42 1.88123 -0.00046 0.00000 0.00099 0.00160 1.88283 A43 2.21116 -0.00008 0.00000 0.01192 0.01149 2.22265 A44 1.75426 -0.00050 0.00000 0.01030 0.01117 1.76543 A45 1.87191 -0.00153 0.00000 0.01399 0.01308 1.88499 A46 1.45798 0.00172 0.00000 0.09338 0.09459 1.55257 A47 1.88163 0.00050 0.00000 -0.00855 -0.00950 1.87214 A48 2.12810 -0.00070 0.00000 -0.02791 -0.03154 2.09655 A49 2.20500 0.00022 0.00000 -0.01344 -0.01804 2.18696 D1 -0.19450 0.00154 0.00000 0.17915 0.17689 -0.01761 D2 1.86464 -0.00119 0.00000 0.13733 0.13729 2.00194 D3 -2.37121 -0.00056 0.00000 0.14015 0.14104 -2.23017 D4 -2.20537 0.00104 0.00000 0.14354 0.14077 -2.06461 D5 -0.14623 -0.00169 0.00000 0.10172 0.10117 -0.04506 D6 1.90110 -0.00106 0.00000 0.10454 0.10492 2.00602 D7 2.00477 0.00316 0.00000 0.14716 0.14410 2.14887 D8 -2.21927 0.00043 0.00000 0.10534 0.10450 -2.11477 D9 -0.17194 0.00106 0.00000 0.10816 0.10825 -0.06369 D10 0.67768 -0.00123 0.00000 -0.06623 -0.06444 0.61324 D11 -2.84041 -0.00116 0.00000 -0.07393 -0.07151 -2.91192 D12 -1.11768 0.00018 0.00000 -0.09876 -0.09585 -1.21353 D13 2.89630 -0.00158 0.00000 -0.11716 -0.11795 2.77835 D14 -0.62179 -0.00152 0.00000 -0.12486 -0.12502 -0.74681 D15 1.10095 -0.00017 0.00000 -0.14969 -0.14936 0.95159 D16 -1.38682 -0.00108 0.00000 -0.10170 -0.10223 -1.48905 D17 1.37828 -0.00101 0.00000 -0.10940 -0.10930 1.26898 D18 3.10102 0.00033 0.00000 -0.13423 -0.13364 2.96737 D19 3.03399 0.00058 0.00000 -0.05020 -0.05234 2.98165 D20 -0.43780 -0.00078 0.00000 -0.08209 -0.08431 -0.52211 D21 1.35268 -0.00155 0.00000 -0.06174 -0.06453 1.28816 D22 0.79741 0.00284 0.00000 -0.01072 -0.01256 0.78485 D23 -2.67438 0.00148 0.00000 -0.04262 -0.04453 -2.71891 D24 -0.88390 0.00071 0.00000 -0.02226 -0.02475 -0.90865 D25 -1.18852 0.00160 0.00000 -0.03158 -0.03263 -1.22115 D26 1.62287 0.00024 0.00000 -0.06347 -0.06460 1.55827 D27 -2.86983 -0.00052 0.00000 -0.04311 -0.04482 -2.91465 D28 -2.85377 0.00131 0.00000 0.00259 0.00137 -2.85241 D29 0.60728 -0.00039 0.00000 -0.01356 -0.01587 0.59141 D30 -0.05737 0.00048 0.00000 -0.03370 -0.03496 -0.09232 D31 -2.87950 -0.00122 0.00000 -0.04985 -0.05219 -2.93170 D32 1.74187 -0.00178 0.00000 -0.00572 -0.00493 1.73694 D33 -1.08026 -0.00349 0.00000 -0.02188 -0.02217 -1.10244 D34 -3.04263 0.00247 0.00000 0.01409 0.01514 -3.02749 D35 -1.07840 0.00231 0.00000 0.01358 0.01383 -1.06458 D36 1.12251 0.00293 0.00000 0.02884 0.02951 1.15202 D37 1.21810 -0.00033 0.00000 0.01712 0.01758 1.23567 D38 -3.10087 -0.00050 0.00000 0.01661 0.01627 -3.08460 D39 -0.89995 0.00012 0.00000 0.03188 0.03195 -0.86800 D40 -0.91718 0.00133 0.00000 -0.00121 -0.00062 -0.91780 D41 1.04705 0.00117 0.00000 -0.00172 -0.00193 1.04512 D42 -3.03523 0.00178 0.00000 0.01354 0.01375 -3.02148 D43 2.79965 0.00151 0.00000 0.03279 0.03319 2.83284 D44 -0.08412 0.00100 0.00000 0.06301 0.06284 -0.02128 D45 -0.02265 -0.00026 0.00000 0.01448 0.01396 -0.00870 D46 -2.90642 -0.00076 0.00000 0.04470 0.04360 -2.86282 D47 -0.56732 -0.00097 0.00000 -0.04626 -0.04455 -0.61187 D48 2.95451 -0.00080 0.00000 -0.03608 -0.03523 2.91928 D49 1.14062 0.00222 0.00000 -0.04294 -0.04360 1.09702 D50 2.83400 -0.00130 0.00000 -0.01645 -0.01537 2.81863 D51 0.07265 -0.00113 0.00000 -0.00628 -0.00604 0.06660 D52 -1.74124 0.00189 0.00000 -0.01314 -0.01442 -1.75566 D53 3.13370 -0.00222 0.00000 0.03373 0.03328 -3.11621 D54 -1.03981 -0.00158 0.00000 0.02246 0.02211 -1.01771 D55 1.21526 -0.00213 0.00000 0.03050 0.02965 1.24491 D56 1.03334 -0.00116 0.00000 0.01628 0.01592 1.04926 D57 -3.14017 -0.00052 0.00000 0.00502 0.00475 -3.13543 D58 -0.88510 -0.00107 0.00000 0.01305 0.01229 -0.87281 D59 -1.08220 -0.00134 0.00000 0.01450 0.01446 -1.06773 D60 1.02748 -0.00069 0.00000 0.00324 0.00329 1.03077 D61 -3.00064 -0.00124 0.00000 0.01127 0.01083 -2.98981 D62 3.01039 0.00006 0.00000 0.00516 0.00549 3.01588 D63 -0.15385 0.00046 0.00000 0.00775 0.00803 -0.14582 D64 -2.97451 -0.00033 0.00000 -0.01497 -0.01546 -2.98998 D65 0.17373 -0.00105 0.00000 0.00405 0.00377 0.17750 D66 -1.83079 0.00000 0.00000 -0.00044 0.00008 -1.83070 D67 2.80943 0.00065 0.00000 -0.01301 -0.01304 2.79638 D68 0.07156 0.00040 0.00000 -0.01682 -0.01683 0.05474 D69 1.28518 0.00047 0.00000 0.00260 0.00306 1.28824 D70 -0.35779 0.00112 0.00000 -0.00997 -0.01007 -0.36786 D71 -3.09566 0.00086 0.00000 -0.01378 -0.01385 -3.10951 D72 1.82909 -0.00027 0.00000 0.00307 0.00251 1.83160 D73 -0.12766 0.00146 0.00000 -0.01386 -0.01340 -0.14105 D74 -2.90259 0.00134 0.00000 0.11582 0.11483 -2.78775 D75 -1.30506 -0.00109 0.00000 0.02433 0.02399 -1.28106 D76 3.02138 0.00065 0.00000 0.00741 0.00808 3.02946 D77 0.24645 0.00053 0.00000 0.13709 0.13631 0.38277 D78 -0.09810 0.00102 0.00000 0.01619 0.01629 -0.08181 D79 1.77782 -0.00001 0.00000 0.03030 0.03053 1.80835 D80 -1.75109 -0.00012 0.00000 -0.11051 -0.10965 -1.86074 D81 -1.84238 -0.00006 0.00000 0.00428 0.00386 -1.83852 D82 0.03354 -0.00109 0.00000 0.01839 0.01810 0.05164 D83 2.78782 -0.00120 0.00000 -0.12242 -0.12208 2.66574 D84 1.73424 -0.00056 0.00000 0.00778 0.00727 1.74151 D85 -2.67303 -0.00158 0.00000 0.02189 0.02150 -2.65152 D86 0.08125 -0.00169 0.00000 -0.11893 -0.11867 -0.03742 Item Value Threshold Converged? Maximum Force 0.011072 0.000450 NO RMS Force 0.002037 0.000300 NO Maximum Displacement 0.260828 0.001800 NO RMS Displacement 0.052905 0.001200 NO Predicted change in Energy=-3.431819D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704522 -0.493452 -0.099276 2 6 0 0.611899 1.047444 -0.353631 3 1 0 1.605272 -0.751913 0.464592 4 1 0 0.782071 -1.038146 -1.049140 5 1 0 1.475537 1.552899 0.110681 6 1 0 0.693827 1.222928 -1.434702 7 6 0 -0.684721 1.689987 0.053497 8 1 0 -0.699155 2.776430 0.024637 9 6 0 -1.857796 0.965798 0.017149 10 1 0 -2.819137 1.472162 0.045326 11 6 0 -1.781927 -0.408109 0.317148 12 1 0 -2.693227 -0.939840 0.581659 13 6 0 -0.555649 -0.976900 0.606456 14 1 0 -0.531041 -1.974932 1.036938 15 8 0 -1.961354 0.811742 3.445046 16 6 0 -1.090407 -0.282848 3.343681 17 6 0 -1.330045 1.949594 2.934862 18 8 0 -1.355171 -1.347906 3.831565 19 8 0 -1.807786 3.046089 3.047769 20 6 0 0.077500 0.157229 2.550493 21 1 0 1.006292 -0.392880 2.607650 22 6 0 -0.086398 1.504184 2.262583 23 1 0 0.721087 2.211931 2.082777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564492 0.000000 3 H 1.093663 2.212230 0.000000 4 H 1.097700 2.205079 1.746703 0.000000 5 H 2.196839 1.103151 2.335432 2.922258 0.000000 6 H 2.174727 1.098281 2.887568 2.295409 1.762998 7 C 2.592440 1.503276 3.372824 3.287855 2.165359 8 H 3.560589 2.202577 4.237116 4.230604 2.496742 9 C 2.951007 2.498708 3.891475 3.481617 3.385934 10 H 4.037416 3.480167 4.969677 4.524179 4.295930 11 C 2.522523 2.880795 3.407794 2.972839 3.807789 12 H 3.493942 3.968365 4.304197 3.840164 4.879975 13 C 1.523092 2.526441 2.177228 2.129376 3.281980 14 H 2.238835 3.517776 2.527289 2.636959 4.162919 15 O 4.623057 4.594251 4.903973 5.580876 4.845568 16 C 3.888455 4.282247 3.971884 4.834617 4.517336 17 C 4.394762 3.924183 4.692170 5.409241 4.000582 18 O 4.519285 5.207967 4.522824 5.337137 5.502049 19 O 5.361338 4.628065 5.722464 6.338217 4.651485 20 C 2.799611 3.084153 2.740732 3.857810 3.139281 21 H 2.725551 3.316514 2.253970 3.720047 3.200172 22 C 3.192880 2.746053 3.344322 4.264409 2.659454 23 H 3.475734 2.702598 3.490656 4.513936 2.211940 6 7 8 9 10 6 H 0.000000 7 C 2.081652 0.000000 8 H 2.546260 1.086922 0.000000 9 C 2.946993 1.379085 2.149626 0.000000 10 H 3.820147 2.145518 2.489150 1.086911 0.000000 11 C 3.443635 2.382306 3.376277 1.408324 2.164512 12 H 4.496155 3.350976 4.254087 2.155939 2.474118 13 C 3.250655 2.726666 3.800867 2.411834 3.381737 14 H 4.223223 3.797684 4.860911 3.383511 4.254543 15 O 5.570548 3.728769 4.141540 3.432920 3.567919 16 C 5.318252 3.857716 4.530819 3.635082 4.116760 17 C 4.870030 2.964137 3.090484 3.124008 3.285537 18 O 6.208151 4.894087 5.650947 4.489501 4.942831 19 O 5.447433 3.473608 3.231270 3.676244 3.537618 20 C 4.171014 3.027428 3.720667 3.288919 4.049126 21 H 4.364525 3.704262 4.430016 4.093862 4.967675 22 C 3.789165 2.296208 2.646221 2.910272 3.519249 23 H 3.653974 2.523231 2.563530 3.531331 4.151102 11 12 13 14 15 11 C 0.000000 12 H 1.087737 0.000000 13 C 1.382382 2.138043 0.000000 14 H 2.130199 2.440030 1.087193 0.000000 15 O 3.362140 3.435501 3.637697 3.950991 0.000000 16 C 3.107056 3.260282 2.874035 2.914979 1.402481 17 C 3.551815 3.967954 3.819101 4.431978 1.397694 18 O 3.662849 3.538192 3.343383 2.980317 2.276166 19 O 4.403231 4.770046 4.869527 5.557353 2.274582 20 C 2.960559 3.571666 2.338035 2.684638 2.320677 21 H 3.608435 4.253263 2.604902 2.708028 3.310479 22 C 3.211915 3.948963 3.019723 3.715395 2.322317 23 H 4.030773 4.883088 3.738745 4.493486 3.318403 16 17 18 19 20 16 C 0.000000 17 C 2.282183 0.000000 18 O 1.201032 3.417340 0.000000 19 O 3.418190 1.201369 4.486244 0.000000 20 C 1.478791 2.311168 2.441131 3.485270 0.000000 21 H 2.224858 3.324564 2.826048 4.465339 1.080991 22 C 2.317389 1.482230 3.493695 2.440730 1.387099 23 H 3.330962 2.236517 4.476778 2.832354 2.203353 21 22 23 21 H 0.000000 22 C 2.216280 0.000000 23 H 2.672429 1.088700 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 2.359950 0.822570 -0.617481 2 6 0 2.308144 -0.738908 -0.699573 3 1 0 2.222338 1.279212 -1.601677 4 1 0 3.344999 1.158952 -0.268957 5 1 0 2.123878 -1.049931 -1.741808 6 1 0 3.298011 -1.130378 -0.429138 7 6 0 1.348784 -1.401629 0.249251 8 1 0 1.193726 -2.465908 0.092190 9 6 0 1.062137 -0.816891 1.464895 10 1 0 0.596047 -1.395267 2.258379 11 6 0 1.038935 0.590207 1.518882 12 1 0 0.543773 1.076351 2.356528 13 6 0 1.323798 1.321736 0.381034 14 1 0 1.101362 2.385912 0.374637 15 8 0 -2.083546 0.047916 0.396379 16 6 0 -1.488958 1.174361 -0.190596 17 6 0 -1.566482 -1.106492 -0.198210 18 8 0 -1.860830 2.288242 0.061314 19 8 0 -2.025376 -2.194807 0.021503 20 6 0 -0.400258 0.690080 -1.066395 21 1 0 -0.017180 1.325944 -1.852187 22 6 0 -0.416542 -0.696650 -1.038848 23 1 0 -0.065988 -1.346008 -1.839294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2062487 0.8358549 0.6448833 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 810.4344335794 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= 8.31D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.008983 -0.004952 -0.001751 Ang= -1.19 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. 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) = -612.680176906 A.U. after 13 cycles NFock= 13 Conv=0.67D-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 -0.012107970 0.003914676 0.002672165 2 6 0.014309252 -0.002778866 -0.009397034 3 1 -0.000595504 -0.000132531 0.000542607 4 1 -0.000724446 0.001806323 -0.000933880 5 1 -0.004956230 0.000078718 -0.004146904 6 1 0.003340762 0.000502715 -0.000284619 7 6 0.004287361 0.004368912 0.003605516 8 1 -0.002400748 0.000177705 -0.001466127 9 6 -0.000541780 0.001642663 0.005807310 10 1 0.000034378 -0.000331721 -0.001436865 11 6 -0.002046616 -0.002659093 0.005772655 12 1 0.000275857 -0.000301224 -0.000940617 13 6 0.008448336 -0.008032553 -0.003419562 14 1 -0.000035522 -0.000699440 -0.001013633 15 8 0.000184680 -0.000211951 0.001364736 16 6 -0.002406026 0.001697582 -0.002483482 17 6 -0.002368825 -0.001274440 -0.005525608 18 8 0.000742647 -0.000363664 0.001493940 19 8 0.000420046 0.000434605 0.000853204 20 6 -0.004964990 0.002522742 0.002378048 21 1 -0.000332378 -0.000916585 -0.002811988 22 6 0.006563173 0.002520693 0.009906371 23 1 -0.005125458 -0.001965265 -0.000536232 ------------------------------------------------------------------- Cartesian Forces: Max 0.014309252 RMS 0.003997383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008709919 RMS 0.002134027 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 --- -0.03997 -0.00199 0.00454 0.00965 0.01126 Eigenvalues --- 0.01567 0.01579 0.01751 0.02095 0.02188 Eigenvalues --- 0.02322 0.02693 0.02931 0.03024 0.03404 Eigenvalues --- 0.03937 0.04025 0.04120 0.04466 0.04923 Eigenvalues --- 0.05143 0.05423 0.06706 0.07531 0.07940 Eigenvalues --- 0.08283 0.09080 0.09620 0.10610 0.10967 Eigenvalues --- 0.11168 0.11625 0.12537 0.13561 0.13752 Eigenvalues --- 0.14989 0.16871 0.18767 0.22400 0.24131 Eigenvalues --- 0.24618 0.25213 0.26749 0.27430 0.28158 Eigenvalues --- 0.29423 0.30614 0.31963 0.33044 0.33135 Eigenvalues --- 0.33703 0.34588 0.35891 0.35958 0.35974 Eigenvalues --- 0.36072 0.37487 0.50375 0.50761 0.52954 Eigenvalues --- 0.93260 0.94116 1.10805 Eigenvectors required to have negative eigenvalues: R10 R16 D83 D80 D74 1 -0.48250 -0.42570 -0.24171 -0.20807 0.18040 D16 D10 D77 D13 D47 1 0.16937 0.16754 0.16524 0.16160 -0.15573 RFO step: Lambda0=5.278480339D-04 Lambda=-5.03385878D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.04129516 RMS(Int)= 0.00194759 Iteration 2 RMS(Cart)= 0.00193715 RMS(Int)= 0.00099704 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00099703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95646 0.00045 0.00000 -0.00648 -0.00622 2.95024 R2 2.06672 -0.00017 0.00000 0.00237 0.00237 2.06909 R3 2.07435 -0.00014 0.00000 -0.00033 -0.00033 2.07402 R4 2.87823 -0.00281 0.00000 -0.03909 -0.03877 2.83946 R5 2.08465 -0.00559 0.00000 -0.01295 -0.01295 2.07170 R6 2.07545 0.00061 0.00000 0.00127 0.00127 2.07672 R7 2.84078 0.00871 0.00000 0.06665 0.06652 2.90730 R8 2.05399 0.00024 0.00000 -0.00136 -0.00136 2.05262 R9 2.60609 0.00281 0.00000 0.02374 0.02412 2.63021 R10 4.33921 0.00209 0.00000 -0.17668 -0.17781 4.16140 R11 2.05396 -0.00023 0.00000 0.00058 0.00058 2.05454 R12 2.66135 0.00219 0.00000 0.01187 0.01276 2.67411 R13 2.05552 -0.00031 0.00000 -0.00091 -0.00091 2.05462 R14 2.61232 -0.00170 0.00000 -0.00565 -0.00518 2.60714 R15 2.05450 0.00025 0.00000 0.00166 0.00166 2.05616 R16 4.41825 0.00207 0.00000 0.03588 0.03630 4.45455 R17 2.65030 0.00020 0.00000 -0.00184 -0.00215 2.64816 R18 2.64126 0.00079 0.00000 -0.00803 -0.00813 2.63313 R19 2.26962 0.00076 0.00000 0.00186 0.00186 2.27148 R20 2.79451 0.00035 0.00000 -0.00351 -0.00353 2.79098 R21 2.27026 0.00032 0.00000 -0.00055 -0.00055 2.26971 R22 2.80101 -0.00045 0.00000 0.01883 0.01899 2.82000 R23 2.04278 0.00003 0.00000 -0.00140 -0.00140 2.04138 R24 2.62124 -0.00075 0.00000 0.00164 0.00073 2.62196 R25 2.05735 -0.00499 0.00000 -0.00509 -0.00509 2.05225 A1 1.94480 -0.00288 0.00000 -0.01927 -0.01730 1.92750 A2 1.93075 -0.00277 0.00000 -0.02531 -0.02733 1.90342 A3 1.91662 0.00835 0.00000 0.06363 0.06267 1.97929 A4 1.84490 0.00193 0.00000 0.00119 0.00063 1.84553 A5 1.94714 -0.00305 0.00000 -0.02797 -0.02762 1.91952 A6 1.87748 -0.00195 0.00000 0.00501 0.00566 1.88314 A7 1.91400 0.00397 0.00000 0.08729 0.08781 2.00181 A8 1.88913 0.00179 0.00000 -0.00683 -0.00786 1.88127 A9 2.01309 -0.00742 0.00000 -0.04960 -0.05052 1.96257 A10 1.85739 -0.00253 0.00000 -0.00861 -0.00914 1.84825 A11 1.94489 0.00036 0.00000 -0.05363 -0.05172 1.89317 A12 1.83654 0.00414 0.00000 0.03202 0.03221 1.86875 A13 2.01696 0.00087 0.00000 0.01681 0.01460 2.03156 A14 2.09681 -0.00064 0.00000 -0.04214 -0.04463 2.05218 A15 1.57201 0.00696 0.00000 0.04994 0.05138 1.62339 A16 2.10935 -0.00059 0.00000 -0.01049 -0.01155 2.09780 A17 1.68091 0.00096 0.00000 0.03117 0.03009 1.71100 A18 1.77676 -0.00635 0.00000 0.01868 0.01950 1.79626 A19 2.10252 -0.00099 0.00000 -0.01518 -0.01489 2.08763 A20 2.04975 0.00284 0.00000 0.03263 0.03196 2.08171 A21 2.09049 -0.00132 0.00000 -0.01557 -0.01550 2.07500 A22 2.07552 0.00116 0.00000 0.02024 0.01957 2.09508 A23 2.08722 -0.00144 0.00000 -0.02515 -0.02602 2.06120 A24 2.08422 0.00054 0.00000 0.02129 0.02093 2.10514 A25 2.10177 -0.00153 0.00000 0.00683 0.00519 2.10696 A26 2.04443 0.00159 0.00000 -0.01176 -0.01100 2.03343 A27 1.57804 0.00381 0.00000 -0.02763 -0.02675 1.55129 A28 2.07220 -0.00003 0.00000 0.00279 0.00352 2.07573 A29 1.78713 -0.00491 0.00000 -0.02613 -0.02551 1.76162 A30 1.68095 0.00132 0.00000 0.05954 0.05839 1.73935 A31 1.90551 -0.00016 0.00000 -0.00276 -0.00294 1.90257 A32 2.12451 0.00038 0.00000 -0.00298 -0.00304 2.12147 A33 1.87230 -0.00022 0.00000 0.00528 0.00510 1.87741 A34 2.28616 -0.00015 0.00000 -0.00179 -0.00185 2.28431 A35 2.12834 0.00006 0.00000 0.00035 0.00024 2.12858 A36 1.87538 0.00003 0.00000 0.00681 0.00696 1.88235 A37 2.27910 -0.00006 0.00000 -0.00690 -0.00700 2.27211 A38 1.65867 -0.00100 0.00000 0.03468 0.03514 1.69381 A39 1.60059 -0.00094 0.00000 -0.03302 -0.03353 1.56706 A40 1.84051 0.00230 0.00000 -0.00210 -0.00215 1.83836 A41 2.09298 0.00138 0.00000 0.00611 0.00628 2.09926 A42 1.88283 0.00024 0.00000 0.00418 0.00464 1.88747 A43 2.22265 -0.00170 0.00000 -0.00681 -0.00761 2.21504 A44 1.76543 -0.00033 0.00000 0.00608 0.00630 1.77173 A45 1.88499 -0.00109 0.00000 0.02218 0.02163 1.90662 A46 1.55257 -0.00059 0.00000 0.08299 0.08388 1.63645 A47 1.87214 0.00032 0.00000 -0.01090 -0.01120 1.86094 A48 2.09655 0.00004 0.00000 -0.05136 -0.05359 2.04296 A49 2.18696 0.00071 0.00000 -0.00180 -0.00726 2.17970 D1 -0.01761 -0.00099 0.00000 0.06954 0.06879 0.05118 D2 2.00194 -0.00088 0.00000 0.10244 0.10273 2.10467 D3 -2.23017 0.00105 0.00000 0.10754 0.10736 -2.12281 D4 -2.06461 0.00017 0.00000 0.09622 0.09491 -1.96969 D5 -0.04506 0.00029 0.00000 0.12912 0.12885 0.08379 D6 2.00602 0.00222 0.00000 0.13421 0.13348 2.13950 D7 2.14887 -0.00093 0.00000 0.06586 0.06585 2.21473 D8 -2.11477 -0.00082 0.00000 0.09876 0.09980 -2.01497 D9 -0.06369 0.00111 0.00000 0.10385 0.10442 0.04074 D10 0.61324 -0.00042 0.00000 -0.06356 -0.06526 0.54798 D11 -2.91192 -0.00031 0.00000 -0.06913 -0.07103 -2.98295 D12 -1.21353 0.00326 0.00000 -0.01724 -0.01991 -1.23344 D13 2.77835 -0.00025 0.00000 -0.06210 -0.06249 2.71587 D14 -0.74681 -0.00014 0.00000 -0.06766 -0.06826 -0.81507 D15 0.95159 0.00343 0.00000 -0.01578 -0.01714 0.93444 D16 -1.48905 -0.00073 0.00000 -0.07280 -0.07321 -1.56225 D17 1.26898 -0.00062 0.00000 -0.07836 -0.07898 1.19000 D18 2.96737 0.00295 0.00000 -0.02648 -0.02786 2.93951 D19 2.98165 0.00089 0.00000 0.00328 0.00627 2.98792 D20 -0.52211 -0.00025 0.00000 -0.10201 -0.09882 -0.62093 D21 1.28816 -0.00358 0.00000 -0.05641 -0.05442 1.23374 D22 0.78485 0.00124 0.00000 -0.02970 -0.02958 0.75526 D23 -2.71891 0.00010 0.00000 -0.13500 -0.13467 -2.85359 D24 -0.90865 -0.00323 0.00000 -0.08940 -0.09027 -0.99892 D25 -1.22115 0.00173 0.00000 -0.01159 -0.01101 -1.23216 D26 1.55827 0.00059 0.00000 -0.11688 -0.11610 1.44218 D27 -2.91465 -0.00274 0.00000 -0.07128 -0.07170 -2.98635 D28 -2.85241 0.00227 0.00000 0.07775 0.07732 -2.77509 D29 0.59141 0.00057 0.00000 0.07341 0.07405 0.66545 D30 -0.09232 0.00137 0.00000 -0.02799 -0.02685 -0.11917 D31 -2.93170 -0.00032 0.00000 -0.03233 -0.03012 -2.96181 D32 1.73694 -0.00196 0.00000 0.01880 0.01870 1.75563 D33 -1.10244 -0.00365 0.00000 0.01445 0.01543 -1.08701 D34 -3.02749 0.00117 0.00000 -0.01351 -0.01251 -3.04000 D35 -1.06458 0.00100 0.00000 -0.01524 -0.01447 -1.07905 D36 1.15202 0.00129 0.00000 0.02039 0.02137 1.17339 D37 1.23567 -0.00062 0.00000 -0.03831 -0.03801 1.19767 D38 -3.08460 -0.00079 0.00000 -0.04004 -0.03997 -3.12456 D39 -0.86800 -0.00051 0.00000 -0.00441 -0.00412 -0.87213 D40 -0.91780 0.00140 0.00000 -0.04233 -0.04188 -0.95968 D41 1.04512 0.00123 0.00000 -0.04406 -0.04384 1.00127 D42 -3.02148 0.00152 0.00000 -0.00844 -0.00800 -3.02948 D43 2.83284 0.00166 0.00000 0.02795 0.02688 2.85973 D44 -0.02128 0.00055 0.00000 -0.03903 -0.03936 -0.06063 D45 -0.00870 -0.00007 0.00000 0.02365 0.02361 0.01491 D46 -2.86282 -0.00119 0.00000 -0.04333 -0.04263 -2.90545 D47 -0.61187 0.00105 0.00000 0.04186 0.04029 -0.57158 D48 2.91928 0.00059 0.00000 0.05063 0.04931 2.96859 D49 1.09702 0.00208 0.00000 -0.00548 -0.00600 1.09102 D50 2.81863 -0.00017 0.00000 -0.02523 -0.02606 2.79257 D51 0.06660 -0.00063 0.00000 -0.01646 -0.01704 0.04956 D52 -1.75566 0.00086 0.00000 -0.07257 -0.07236 -1.82802 D53 -3.11621 -0.00322 0.00000 -0.02060 -0.02047 -3.13668 D54 -1.01771 -0.00202 0.00000 -0.01541 -0.01580 -1.03350 D55 1.24491 -0.00359 0.00000 -0.03594 -0.03666 1.20825 D56 1.04926 -0.00194 0.00000 -0.01671 -0.01644 1.03282 D57 -3.13543 -0.00074 0.00000 -0.01152 -0.01176 3.13599 D58 -0.87281 -0.00231 0.00000 -0.03205 -0.03262 -0.90544 D59 -1.06773 -0.00104 0.00000 -0.03210 -0.03196 -1.09970 D60 1.03077 0.00016 0.00000 -0.02692 -0.02729 1.00348 D61 -2.98981 -0.00141 0.00000 -0.04744 -0.04815 -3.03795 D62 3.01588 -0.00041 0.00000 -0.01322 -0.01321 3.00267 D63 -0.14582 0.00011 0.00000 0.01018 0.01030 -0.13552 D64 -2.98998 -0.00003 0.00000 -0.00451 -0.00514 -2.99512 D65 0.17750 -0.00113 0.00000 -0.01383 -0.01419 0.16331 D66 -1.83070 -0.00106 0.00000 -0.01376 -0.01417 -1.84487 D67 2.79638 0.00043 0.00000 0.00347 0.00326 2.79965 D68 0.05474 0.00107 0.00000 -0.00242 -0.00218 0.05256 D69 1.28824 -0.00047 0.00000 0.01260 0.01232 1.30056 D70 -0.36786 0.00102 0.00000 0.02984 0.02975 -0.33811 D71 -3.10951 0.00167 0.00000 0.02394 0.02431 -3.08520 D72 1.83160 0.00054 0.00000 0.03550 0.03531 1.86691 D73 -0.14105 0.00178 0.00000 0.01226 0.01274 -0.12831 D74 -2.78775 -0.00035 0.00000 0.12442 0.12244 -2.66531 D75 -1.28106 -0.00069 0.00000 0.02491 0.02508 -1.25598 D76 3.02946 0.00054 0.00000 0.00166 0.00252 3.03198 D77 0.38277 -0.00158 0.00000 0.11382 0.11222 0.49498 D78 -0.08181 -0.00113 0.00000 0.02086 0.02148 -0.06033 D79 1.80835 -0.00184 0.00000 0.03257 0.03295 1.84130 D80 -1.86074 0.00018 0.00000 -0.10512 -0.10468 -1.96542 D81 -1.83852 -0.00098 0.00000 -0.01809 -0.01824 -1.85677 D82 0.05164 -0.00170 0.00000 -0.00638 -0.00677 0.04486 D83 2.66574 0.00032 0.00000 -0.14407 -0.14440 2.52134 D84 1.74151 -0.00125 0.00000 -0.02871 -0.02859 1.71291 D85 -2.65152 -0.00196 0.00000 -0.01701 -0.01712 -2.66864 D86 -0.03742 0.00006 0.00000 -0.15469 -0.15475 -0.19217 Item Value Threshold Converged? Maximum Force 0.008710 0.000450 NO RMS Force 0.002134 0.000300 NO Maximum Displacement 0.192847 0.001800 NO RMS Displacement 0.041489 0.001200 NO Predicted change in Energy=-3.217490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686020 -0.482483 -0.082074 2 6 0 0.634580 1.048831 -0.381711 3 1 0 1.562569 -0.723410 0.528220 4 1 0 0.820687 -1.027814 -1.024961 5 1 0 1.484545 1.620725 0.008631 6 1 0 0.660098 1.178506 -1.472688 7 6 0 -0.664478 1.702367 0.120529 8 1 0 -0.706428 2.787004 0.080059 9 6 0 -1.834857 0.953145 0.042296 10 1 0 -2.797664 1.458049 0.052820 11 6 0 -1.787632 -0.434562 0.315216 12 1 0 -2.705600 -0.981113 0.517068 13 6 0 -0.558728 -1.003476 0.578912 14 1 0 -0.520568 -2.026093 0.948646 15 8 0 -1.954421 0.843289 3.474334 16 6 0 -1.100118 -0.261910 3.362665 17 6 0 -1.325181 1.960292 2.928535 18 8 0 -1.358350 -1.312042 3.887434 19 8 0 -1.786306 3.064352 3.033420 20 6 0 0.056003 0.149565 2.540852 21 1 0 0.977834 -0.412424 2.577443 22 6 0 -0.087928 1.495409 2.235730 23 1 0 0.730113 2.205285 2.156382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561201 0.000000 3 H 1.094917 2.197720 0.000000 4 H 1.097523 2.181939 1.747977 0.000000 5 H 2.251522 1.096298 2.402296 2.919551 0.000000 6 H 2.166417 1.098953 2.904371 2.257011 1.752020 7 C 2.576522 1.538475 3.318184 3.312364 2.153482 8 H 3.557350 2.243386 4.203831 4.255113 2.483077 9 C 2.903673 2.507400 3.819615 3.480682 3.386034 10 H 3.989977 3.483759 4.898612 4.520353 4.285525 11 C 2.505811 2.924597 3.369369 2.991881 3.876253 12 H 3.480042 4.010645 4.275956 3.848991 4.958365 13 C 1.502576 2.561004 2.140305 2.115606 3.374406 14 H 2.213814 3.543920 2.492629 2.586629 4.266543 15 O 4.623596 4.649113 4.848025 5.607665 4.943884 16 C 3.886538 4.329847 3.916244 4.850502 4.634042 17 C 4.367591 3.953372 4.615503 5.400339 4.066412 18 O 4.541433 5.269828 4.490275 5.381507 5.632786 19 O 5.329047 4.646088 5.642528 6.325559 4.683147 20 C 2.770586 3.112041 2.661298 3.832229 3.258402 21 H 2.676396 3.318084 2.153588 3.657966 3.315003 22 C 3.143766 2.751807 3.250059 4.221888 2.729165 23 H 3.498103 2.790775 3.452701 4.536747 2.350258 6 7 8 9 10 6 H 0.000000 7 C 2.137117 0.000000 8 H 2.620244 1.086202 0.000000 9 C 2.927587 1.391848 2.153559 0.000000 10 H 3.789648 2.148198 2.477928 1.087215 0.000000 11 C 3.433652 2.421950 3.406286 1.415077 2.161248 12 H 4.466655 3.394773 4.287933 2.173696 2.484656 13 C 3.233519 2.746431 3.826017 2.396837 3.368785 14 H 4.186441 3.822029 4.894373 3.380042 4.257572 15 O 5.605453 3.694588 4.105681 3.435876 3.577114 16 C 5.343576 3.815707 4.497374 3.611239 4.098170 17 C 4.891143 2.896196 3.029872 3.099111 3.269585 18 O 6.245628 4.874187 5.632343 4.488119 4.944623 19 O 5.463178 3.405648 3.156802 3.661472 3.533699 20 C 4.187141 2.964499 3.686853 3.234791 4.005727 21 H 4.362978 3.634001 4.394315 4.025292 4.911901 22 C 3.796357 2.202117 2.587987 2.856040 3.479822 23 H 3.772177 2.518434 2.590977 3.551940 4.174750 11 12 13 14 15 11 C 0.000000 12 H 1.087257 0.000000 13 C 1.379639 2.147879 0.000000 14 H 2.130647 2.460205 1.088074 0.000000 15 O 3.411854 3.555016 3.707016 4.082694 0.000000 16 C 3.128807 3.345482 2.931263 3.045605 1.401344 17 C 3.574720 4.046306 3.859028 4.523122 1.393390 18 O 3.703377 3.644718 3.417737 3.138188 2.274072 19 O 4.430692 4.852105 4.907013 5.644556 2.270637 20 C 2.948499 3.605632 2.357244 2.756998 2.322595 21 H 3.572949 4.258667 2.589303 2.738999 3.313510 22 C 3.209697 3.992389 3.034983 3.774220 2.333066 23 H 4.086284 4.964333 3.800745 4.574646 3.286145 16 17 18 19 20 16 C 0.000000 17 C 2.275369 0.000000 18 O 1.202016 3.410096 0.000000 19 O 3.412224 1.201077 4.479432 0.000000 20 C 1.476925 2.310131 2.439257 3.483205 0.000000 21 H 2.226458 3.325196 2.825446 4.465015 1.080251 22 C 2.320061 1.492277 3.496266 2.445891 1.387484 23 H 3.300290 2.209180 4.441824 2.799920 2.197322 21 22 23 21 H 0.000000 22 C 2.211886 0.000000 23 H 2.662904 1.086006 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 2.344809 0.792312 -0.623016 2 6 0 2.341519 -0.767015 -0.699427 3 1 0 2.152809 1.223908 -1.610793 4 1 0 3.347788 1.135032 -0.338178 5 1 0 2.203671 -1.175913 -1.707231 6 1 0 3.325622 -1.121737 -0.362663 7 6 0 1.291261 -1.398517 0.230665 8 1 0 1.130000 -2.467157 0.121864 9 6 0 1.055149 -0.775788 1.452835 10 1 0 0.603671 -1.340208 2.265014 11 6 0 1.057093 0.637644 1.521036 12 1 0 0.624567 1.141610 2.381888 13 6 0 1.367500 1.342971 0.376673 14 1 0 1.216166 2.420407 0.365134 15 8 0 -2.105447 0.046620 0.385352 16 6 0 -1.500694 1.166179 -0.201697 17 6 0 -1.561847 -1.108194 -0.173610 18 8 0 -1.898848 2.280171 0.011229 19 8 0 -2.014496 -2.197582 0.052067 20 6 0 -0.390888 0.681401 -1.047054 21 1 0 0.011983 1.308212 -1.829196 22 6 0 -0.392208 -0.705541 -1.008299 23 1 0 -0.136118 -1.350531 -1.843653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2115596 0.8325209 0.6413396 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 810.0115401235 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= 8.48D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007878 -0.000129 0.000187 Ang= 0.90 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. 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) = -612.680086329 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 0.009696830 0.005257280 -0.000816476 2 6 -0.010745769 0.006490644 -0.002630182 3 1 0.000664704 -0.001451252 -0.002050325 4 1 -0.000405125 0.000031444 -0.000510553 5 1 0.002248711 -0.006084445 0.000282675 6 1 -0.000384211 0.002168341 0.001191030 7 6 0.012029902 -0.009854507 -0.004382679 8 1 -0.001459572 0.000247439 -0.001075071 9 6 -0.005807805 -0.002031575 0.008332012 10 1 -0.000373032 0.000024406 -0.000465546 11 6 -0.000735488 0.011091605 -0.002247267 12 1 0.000324424 0.000833547 -0.000102542 13 6 0.002073887 -0.005737479 0.003694881 14 1 0.000495931 0.000510302 0.000838044 15 8 -0.000308638 0.000512493 -0.000817912 16 6 0.000711706 -0.002056998 -0.000626823 17 6 -0.001530245 -0.000458486 -0.004157659 18 8 0.000167895 0.000114942 0.000270650 19 8 0.000603161 0.000371712 0.000279777 20 6 -0.004086339 -0.005405137 0.002241403 21 1 -0.000439376 -0.000871051 -0.000054463 22 6 -0.001340255 0.007678854 0.008301567 23 1 -0.001401296 -0.001382078 -0.005494542 ------------------------------------------------------------------- Cartesian Forces: Max 0.012029902 RMS 0.004061673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007493751 RMS 0.001944457 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 --- -0.04012 -0.00082 0.00526 0.00966 0.01121 Eigenvalues --- 0.01567 0.01580 0.01745 0.02084 0.02183 Eigenvalues --- 0.02389 0.02683 0.02906 0.03018 0.03399 Eigenvalues --- 0.03914 0.04012 0.04109 0.04469 0.04884 Eigenvalues --- 0.05162 0.05401 0.06880 0.07726 0.07985 Eigenvalues --- 0.08250 0.09058 0.09915 0.10613 0.10962 Eigenvalues --- 0.11325 0.11648 0.12690 0.13485 0.13746 Eigenvalues --- 0.14952 0.16977 0.18731 0.22348 0.24146 Eigenvalues --- 0.24635 0.25304 0.26761 0.27808 0.28155 Eigenvalues --- 0.29414 0.30575 0.31962 0.33040 0.33137 Eigenvalues --- 0.33701 0.34623 0.35892 0.35958 0.35974 Eigenvalues --- 0.36066 0.37488 0.50384 0.50854 0.52988 Eigenvalues --- 0.93261 0.94115 1.10935 Eigenvectors required to have negative eigenvalues: R10 R16 D83 D80 D74 1 -0.48838 -0.42637 -0.24436 -0.20624 0.17405 D16 D10 D13 D77 D47 1 0.16850 0.16607 0.16197 0.15989 -0.15701 RFO step: Lambda0=1.908006825D-05 Lambda=-3.03803247D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05313124 RMS(Int)= 0.00246381 Iteration 2 RMS(Cart)= 0.00258359 RMS(Int)= 0.00088528 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00088528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95024 -0.00047 0.00000 0.00094 0.00100 2.95125 R2 2.06909 -0.00029 0.00000 -0.00081 -0.00081 2.06828 R3 2.07402 0.00037 0.00000 0.00058 0.00058 2.07460 R4 2.83946 0.00718 0.00000 0.01365 0.01383 2.85329 R5 2.07170 -0.00133 0.00000 0.00951 0.00951 2.08121 R6 2.07672 -0.00093 0.00000 -0.00153 -0.00153 2.07519 R7 2.90730 -0.00481 0.00000 -0.02220 -0.02233 2.88497 R8 2.05262 0.00034 0.00000 0.00148 0.00148 2.05410 R9 2.63021 -0.00028 0.00000 -0.00788 -0.00758 2.62264 R10 4.16140 -0.00117 0.00000 0.09896 0.09854 4.25994 R11 2.05454 0.00034 0.00000 -0.00025 -0.00025 2.05428 R12 2.67411 -0.00749 0.00000 -0.00412 -0.00374 2.67037 R13 2.05462 -0.00071 0.00000 0.00011 0.00011 2.05473 R14 2.60714 0.00477 0.00000 0.00614 0.00619 2.61333 R15 2.05616 -0.00017 0.00000 -0.00159 -0.00159 2.05458 R16 4.45455 -0.00213 0.00000 -0.05575 -0.05561 4.39894 R17 2.64816 0.00214 0.00000 0.00028 -0.00010 2.64806 R18 2.63313 0.00127 0.00000 0.00518 0.00511 2.63824 R19 2.27148 -0.00002 0.00000 -0.00080 -0.00080 2.27069 R20 2.79098 -0.00102 0.00000 0.00552 0.00537 2.79635 R21 2.26971 0.00014 0.00000 0.00051 0.00051 2.27021 R22 2.82000 -0.00178 0.00000 -0.01538 -0.01506 2.80493 R23 2.04138 0.00007 0.00000 0.00135 0.00135 2.04273 R24 2.62196 0.00362 0.00000 -0.00298 -0.00312 2.61885 R25 2.05225 -0.00156 0.00000 -0.00305 -0.00305 2.04920 A1 1.92750 0.00145 0.00000 0.01380 0.01493 1.94243 A2 1.90342 0.00092 0.00000 -0.01166 -0.01134 1.89207 A3 1.97929 -0.00356 0.00000 -0.00628 -0.00931 1.96998 A4 1.84553 -0.00107 0.00000 0.00471 0.00441 1.84994 A5 1.91952 0.00194 0.00000 0.01364 0.01466 1.93418 A6 1.88314 0.00046 0.00000 -0.01447 -0.01396 1.86918 A7 2.00181 -0.00590 0.00000 -0.01811 -0.01682 1.98499 A8 1.88127 0.00190 0.00000 0.00310 0.00367 1.88494 A9 1.96257 0.00240 0.00000 0.00689 0.00355 1.96612 A10 1.84825 0.00048 0.00000 0.00057 0.00004 1.84829 A11 1.89317 0.00367 0.00000 0.00996 0.01104 1.90421 A12 1.86875 -0.00260 0.00000 -0.00206 -0.00101 1.86774 A13 2.03156 -0.00080 0.00000 -0.00400 -0.00417 2.02738 A14 2.05218 0.00206 0.00000 0.03658 0.03492 2.08710 A15 1.62339 0.00536 0.00000 -0.03351 -0.03345 1.58994 A16 2.09780 -0.00140 0.00000 -0.00065 -0.00147 2.09634 A17 1.71100 -0.00056 0.00000 -0.01374 -0.01395 1.69705 A18 1.79626 -0.00412 0.00000 -0.02054 -0.01967 1.77659 A19 2.08763 0.00117 0.00000 0.00158 0.00174 2.08937 A20 2.08171 -0.00169 0.00000 -0.00870 -0.00904 2.07268 A21 2.07500 0.00089 0.00000 0.00555 0.00568 2.08068 A22 2.09508 -0.00177 0.00000 -0.00799 -0.00787 2.08722 A23 2.06120 0.00296 0.00000 0.00705 0.00631 2.06750 A24 2.10514 -0.00112 0.00000 -0.00582 -0.00571 2.09943 A25 2.10696 -0.00245 0.00000 -0.02163 -0.02306 2.08389 A26 2.03343 0.00103 0.00000 0.01526 0.01647 2.04990 A27 1.55129 0.00606 0.00000 0.03926 0.03940 1.59069 A28 2.07573 0.00136 0.00000 0.00423 0.00442 2.08015 A29 1.76162 -0.00479 0.00000 0.00519 0.00607 1.76769 A30 1.73935 -0.00099 0.00000 -0.03899 -0.03954 1.69981 A31 1.90257 0.00152 0.00000 0.00120 0.00105 1.90362 A32 2.12147 0.00075 0.00000 0.00096 0.00101 2.12248 A33 1.87741 -0.00150 0.00000 -0.00043 -0.00070 1.87670 A34 2.28431 0.00075 0.00000 -0.00046 -0.00041 2.28390 A35 2.12858 0.00092 0.00000 0.00076 0.00051 2.12910 A36 1.88235 -0.00082 0.00000 -0.00660 -0.00611 1.87624 A37 2.27211 -0.00010 0.00000 0.00587 0.00563 2.27774 A38 1.69381 0.00050 0.00000 -0.02833 -0.02772 1.66609 A39 1.56706 0.00050 0.00000 0.02943 0.02920 1.59625 A40 1.83836 -0.00174 0.00000 0.02013 0.01957 1.85793 A41 2.09926 0.00026 0.00000 -0.00172 -0.00171 2.09754 A42 1.88747 0.00050 0.00000 -0.00955 -0.00882 1.87865 A43 2.21504 -0.00043 0.00000 0.00005 -0.00108 2.21396 A44 1.77173 -0.00157 0.00000 -0.00288 -0.00238 1.76935 A45 1.90662 0.00058 0.00000 -0.02583 -0.02599 1.88063 A46 1.63645 -0.00136 0.00000 -0.10547 -0.10381 1.53264 A47 1.86094 0.00038 0.00000 0.01425 0.01337 1.87431 A48 2.04296 0.00138 0.00000 0.04981 0.04606 2.08903 A49 2.17970 -0.00020 0.00000 0.03069 0.02371 2.20341 D1 0.05118 0.00100 0.00000 -0.16805 -0.16816 -0.11698 D2 2.10467 -0.00064 0.00000 -0.17614 -0.17568 1.92899 D3 -2.12281 -0.00123 0.00000 -0.17270 -0.17249 -2.29530 D4 -1.96969 0.00095 0.00000 -0.17474 -0.17522 -2.14491 D5 0.08379 -0.00070 0.00000 -0.18283 -0.18274 -0.09894 D6 2.13950 -0.00129 0.00000 -0.17939 -0.17955 1.95995 D7 2.21473 0.00204 0.00000 -0.14407 -0.14409 2.07064 D8 -2.01497 0.00040 0.00000 -0.15216 -0.15161 -2.16658 D9 0.04074 -0.00019 0.00000 -0.14872 -0.14842 -0.10768 D10 0.54798 -0.00091 0.00000 0.10788 0.10747 0.65545 D11 -2.98295 -0.00073 0.00000 0.10327 0.10280 -2.88015 D12 -1.23344 0.00129 0.00000 0.08044 0.08007 -1.15338 D13 2.71587 -0.00012 0.00000 0.13191 0.13166 2.84752 D14 -0.81507 0.00006 0.00000 0.12730 0.12699 -0.68808 D15 0.93444 0.00207 0.00000 0.10447 0.10425 1.03870 D16 -1.56225 -0.00013 0.00000 0.13668 0.13676 -1.42549 D17 1.19000 0.00005 0.00000 0.13207 0.13209 1.32209 D18 2.93951 0.00207 0.00000 0.10924 0.10936 3.04887 D19 2.98792 -0.00047 0.00000 0.04799 0.04829 3.03621 D20 -0.62093 -0.00118 0.00000 0.11602 0.11683 -0.50410 D21 1.23374 -0.00248 0.00000 0.08129 0.08139 1.31513 D22 0.75526 0.00260 0.00000 0.05884 0.05909 0.81436 D23 -2.85359 0.00190 0.00000 0.12688 0.12763 -2.72596 D24 -0.99892 0.00059 0.00000 0.09214 0.09219 -0.90673 D25 -1.23216 0.00157 0.00000 0.05440 0.05418 -1.17798 D26 1.44218 0.00087 0.00000 0.12243 0.12272 1.56489 D27 -2.98635 -0.00044 0.00000 0.08770 0.08728 -2.89907 D28 -2.77509 0.00185 0.00000 -0.04492 -0.04551 -2.82060 D29 0.66545 0.00032 0.00000 -0.04003 -0.04051 0.62495 D30 -0.11917 0.00133 0.00000 0.02541 0.02555 -0.09362 D31 -2.96181 -0.00020 0.00000 0.03030 0.03056 -2.93125 D32 1.75563 -0.00276 0.00000 -0.00580 -0.00530 1.75033 D33 -1.08701 -0.00429 0.00000 -0.00090 -0.00030 -1.08731 D34 -3.04000 0.00012 0.00000 0.00598 0.00698 -3.03302 D35 -1.07905 0.00004 0.00000 0.01121 0.01152 -1.06753 D36 1.17339 -0.00065 0.00000 -0.01691 -0.01526 1.15813 D37 1.19767 0.00002 0.00000 0.01809 0.01836 1.21603 D38 -3.12456 -0.00007 0.00000 0.02332 0.02290 -3.10167 D39 -0.87213 -0.00076 0.00000 -0.00480 -0.00388 -0.87601 D40 -0.95968 0.00306 0.00000 0.03047 0.03078 -0.92890 D41 1.00127 0.00297 0.00000 0.03570 0.03532 1.03660 D42 -3.02948 0.00228 0.00000 0.00758 0.00854 -3.02093 D43 2.85973 0.00160 0.00000 -0.03309 -0.03313 2.82659 D44 -0.06063 0.00134 0.00000 0.00147 0.00135 -0.05928 D45 0.01491 0.00003 0.00000 -0.02757 -0.02749 -0.01258 D46 -2.90545 -0.00023 0.00000 0.00699 0.00699 -2.89846 D47 -0.57158 -0.00047 0.00000 -0.02854 -0.02833 -0.59991 D48 2.96859 -0.00056 0.00000 -0.02602 -0.02606 2.94253 D49 1.09102 0.00319 0.00000 0.01597 0.01596 1.10698 D50 2.79257 -0.00065 0.00000 0.00650 0.00667 2.79924 D51 0.04956 -0.00074 0.00000 0.00902 0.00894 0.05850 D52 -1.82802 0.00301 0.00000 0.05101 0.05096 -1.77705 D53 -3.13668 -0.00234 0.00000 -0.00318 -0.00343 -3.14011 D54 -1.03350 -0.00197 0.00000 -0.00269 -0.00339 -1.03690 D55 1.20825 -0.00262 0.00000 0.01186 0.01114 1.21939 D56 1.03282 -0.00068 0.00000 0.01006 0.01052 1.04334 D57 3.13599 -0.00031 0.00000 0.01055 0.01056 -3.13663 D58 -0.90544 -0.00096 0.00000 0.02510 0.02509 -0.88035 D59 -1.09970 -0.00026 0.00000 0.01694 0.01687 -1.08283 D60 1.00348 0.00011 0.00000 0.01742 0.01690 1.02038 D61 -3.03795 -0.00054 0.00000 0.03197 0.03143 -3.00652 D62 3.00267 0.00066 0.00000 0.00498 0.00505 3.00772 D63 -0.13552 0.00009 0.00000 -0.01277 -0.01273 -0.14825 D64 -2.99512 0.00002 0.00000 0.00830 0.00802 -2.98710 D65 0.16331 -0.00040 0.00000 0.00600 0.00584 0.16915 D66 -1.84487 0.00186 0.00000 0.00622 0.00623 -1.83864 D67 2.79965 0.00094 0.00000 -0.01110 -0.01116 2.78848 D68 0.05256 0.00029 0.00000 0.01466 0.01477 0.06732 D69 1.30056 0.00122 0.00000 -0.01380 -0.01379 1.28677 D70 -0.33811 0.00030 0.00000 -0.03112 -0.03118 -0.36929 D71 -3.08520 -0.00034 0.00000 -0.00536 -0.00525 -3.09045 D72 1.86691 0.00087 0.00000 -0.02185 -0.02187 1.84505 D73 -0.12831 0.00075 0.00000 0.00275 0.00310 -0.12522 D74 -2.66531 -0.00118 0.00000 -0.13109 -0.13204 -2.79735 D75 -1.25598 0.00039 0.00000 -0.02433 -0.02422 -1.28020 D76 3.03198 0.00027 0.00000 0.00028 0.00074 3.03272 D77 0.49498 -0.00166 0.00000 -0.13356 -0.13439 0.36059 D78 -0.06033 0.00082 0.00000 -0.02907 -0.02874 -0.08907 D79 1.84130 -0.00054 0.00000 -0.03689 -0.03668 1.80461 D80 -1.96542 0.00230 0.00000 0.11821 0.11944 -1.84598 D81 -1.85677 0.00079 0.00000 -0.00223 -0.00242 -1.85918 D82 0.04486 -0.00058 0.00000 -0.01006 -0.01036 0.03450 D83 2.52134 0.00227 0.00000 0.14505 0.14575 2.66709 D84 1.71291 -0.00014 0.00000 0.02648 0.02613 1.73904 D85 -2.66864 -0.00151 0.00000 0.01865 0.01818 -2.65046 D86 -0.19217 0.00134 0.00000 0.17376 0.17430 -0.01787 Item Value Threshold Converged? Maximum Force 0.007494 0.000450 NO RMS Force 0.001944 0.000300 NO Maximum Displacement 0.248440 0.001800 NO RMS Displacement 0.053013 0.001200 NO Predicted change in Energy=-1.892902D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674808 -0.495088 -0.112665 2 6 0 0.654728 1.049208 -0.344505 3 1 0 1.589151 -0.808006 0.401112 4 1 0 0.692418 -0.992356 -1.091260 5 1 0 1.488536 1.581041 0.140100 6 1 0 0.766639 1.232139 -1.421504 7 6 0 -0.662937 1.690820 0.083028 8 1 0 -0.702917 2.776297 0.042091 9 6 0 -1.834517 0.948552 0.032675 10 1 0 -2.795290 1.457078 0.040438 11 6 0 -1.780608 -0.428727 0.344196 12 1 0 -2.695830 -0.957915 0.598337 13 6 0 -0.548800 -0.994894 0.617240 14 1 0 -0.507259 -1.996685 1.037679 15 8 0 -1.969896 0.818898 3.444436 16 6 0 -1.095036 -0.271236 3.345224 17 6 0 -1.345362 1.953793 2.923811 18 8 0 -1.350508 -1.331666 3.849261 19 8 0 -1.823743 3.050299 3.033619 20 6 0 0.068271 0.162769 2.540200 21 1 0 1.002301 -0.378128 2.599410 22 6 0 -0.095803 1.509448 2.257234 23 1 0 0.695849 2.225850 2.067606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561732 0.000000 3 H 1.094489 2.208695 0.000000 4 H 1.097831 2.174178 1.750796 0.000000 5 H 2.244183 1.101328 2.405368 2.961828 0.000000 6 H 2.169057 1.098142 2.856684 2.250100 1.755413 7 C 2.570225 1.526660 3.378936 3.227286 2.155028 8 H 3.553032 2.230581 4.269625 4.175427 2.498141 9 C 2.898609 2.519670 3.865584 3.378721 3.384414 10 H 3.984466 3.495305 4.948132 4.409600 4.286777 11 C 2.498439 2.930779 3.391514 2.914459 3.842932 12 H 3.475764 4.017926 4.292136 3.786311 4.915811 13 C 1.509895 2.559646 2.156959 2.111777 3.318711 14 H 2.230553 3.540920 2.492611 2.642022 4.193920 15 O 4.623201 4.614950 4.957363 5.562472 4.843578 16 C 3.890945 4.291777 4.020047 4.837086 4.514265 17 C 4.392982 3.937070 4.754251 5.380812 3.989858 18 O 4.527541 5.222758 4.561310 5.356998 5.504717 19 O 5.358323 4.643156 5.784847 6.299901 4.637063 20 C 2.799706 3.074285 2.798424 3.861525 3.128758 21 H 2.734279 3.290096 2.315535 3.754244 3.181662 22 C 3.198192 2.746664 3.413921 4.253555 2.645281 23 H 3.486765 2.684112 3.574839 4.509468 2.181607 6 7 8 9 10 6 H 0.000000 7 C 2.125487 0.000000 8 H 2.585755 1.086984 0.000000 9 C 2.993505 1.387839 2.149712 0.000000 10 H 3.856839 2.145548 2.473533 1.087080 0.000000 11 C 3.516340 2.410369 3.394829 1.413099 2.162893 12 H 4.567799 3.378460 4.269127 2.167129 2.480591 13 C 3.293408 2.740706 3.817909 2.402450 3.375141 14 H 4.253904 3.812255 4.879635 3.383204 4.261227 15 O 5.597925 3.710452 4.124633 3.416907 3.560303 16 C 5.333636 3.831226 4.511308 3.606618 4.098725 17 C 4.884987 2.933412 3.064891 3.099750 3.265403 18 O 6.231884 4.877775 5.638198 4.472134 4.936762 19 O 5.464788 3.449875 3.206332 3.663758 3.527236 20 C 4.162496 2.984510 3.696729 3.244339 4.015473 21 H 4.337770 3.658653 4.404321 4.049166 4.933358 22 C 3.788644 2.254264 2.623042 2.878609 3.493444 23 H 3.628549 2.463962 2.522350 3.489297 4.109559 11 12 13 14 15 11 C 0.000000 12 H 1.087317 0.000000 13 C 1.382913 2.147432 0.000000 14 H 2.135610 2.462095 1.087235 0.000000 15 O 3.347221 3.432830 3.647245 3.982374 0.000000 16 C 3.082366 3.252608 2.874709 2.940650 1.401291 17 C 3.538397 3.963538 3.827471 4.457150 1.396094 18 O 3.644964 3.538091 3.346955 3.009703 2.274302 19 O 4.397554 4.770420 4.881388 5.584707 2.273605 20 C 2.930982 3.559075 2.327818 2.692962 2.324279 21 H 3.582337 4.244599 2.591393 2.708783 3.313743 22 C 3.202313 3.949678 3.027626 3.734914 2.323474 23 H 4.018677 4.878381 3.745118 4.509770 3.313815 16 17 18 19 20 16 C 0.000000 17 C 2.278378 0.000000 18 O 1.201595 3.413315 0.000000 19 O 3.414778 1.201346 4.482280 0.000000 20 C 1.479765 2.313716 2.441293 3.487264 0.000000 21 H 2.228562 3.324848 2.829677 4.464210 1.080966 22 C 2.313660 1.484306 3.490095 2.441878 1.385834 23 H 3.327915 2.230167 4.474125 2.821567 2.207601 21 22 23 21 H 0.000000 22 C 2.210399 0.000000 23 H 2.675337 1.084391 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 2.374842 0.794142 -0.574441 2 6 0 2.318044 -0.760083 -0.716438 3 1 0 2.308014 1.285115 -1.550344 4 1 0 3.355204 1.069158 -0.163966 5 1 0 2.104895 -1.104089 -1.740720 6 1 0 3.309240 -1.160262 -0.464838 7 6 0 1.320112 -1.402133 0.244080 8 1 0 1.159385 -2.470513 0.124649 9 6 0 1.045322 -0.788117 1.457988 10 1 0 0.587266 -1.361200 2.260175 11 6 0 1.014403 0.623526 1.514169 12 1 0 0.524321 1.116965 2.349989 13 6 0 1.329869 1.335596 0.371416 14 1 0 1.131979 2.404241 0.341113 15 8 0 -2.087025 0.060081 0.388309 16 6 0 -1.480556 1.172314 -0.210647 17 6 0 -1.567125 -1.104215 -0.180197 18 8 0 -1.857554 2.291281 0.012097 19 8 0 -2.033522 -2.187393 0.048781 20 6 0 -0.379124 0.673728 -1.063856 21 1 0 0.013306 1.290480 -1.860162 22 6 0 -0.410917 -0.711166 -1.023914 23 1 0 -0.058017 -1.383192 -1.798347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2115174 0.8381755 0.6448941 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 811.0602312018 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= 8.31D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001654 0.002914 0.002018 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. 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) = -612.681615145 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 0.003106068 0.002799541 -0.001022938 2 6 -0.004277278 0.004488332 -0.002500783 3 1 0.000165467 -0.000031231 -0.000340954 4 1 0.000342767 -0.000616812 0.000160808 5 1 -0.000893655 -0.005642516 -0.002217666 6 1 0.000540186 0.001426951 0.000655307 7 6 0.007367411 -0.004255437 -0.003224211 8 1 -0.001526780 -0.000013768 -0.001328665 9 6 -0.001768438 -0.000606484 0.006531299 10 1 -0.000180731 -0.000123340 -0.000726479 11 6 -0.000193385 0.004953393 0.001478610 12 1 0.000186916 0.000341102 -0.000688451 13 6 0.001939342 -0.003017259 0.000147438 14 1 0.000456040 -0.000215770 -0.000742650 15 8 0.000267874 0.000154465 0.000407883 16 6 -0.000520369 -0.000912084 -0.001242289 17 6 -0.001071900 -0.000535530 -0.003791897 18 8 0.000545598 0.000036120 0.000837280 19 8 0.000232308 0.000316967 0.000193563 20 6 -0.003709820 -0.000990514 0.004122918 21 1 -0.000416787 -0.001351327 -0.002056611 22 6 0.001342076 0.004744743 0.004486978 23 1 -0.001932910 -0.000949543 0.000861513 ------------------------------------------------------------------- Cartesian Forces: Max 0.007367411 RMS 0.002367059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005147646 RMS 0.001319385 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 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02847 0.00301 0.00408 0.00956 0.01074 Eigenvalues --- 0.01530 0.01577 0.01749 0.01887 0.02178 Eigenvalues --- 0.02403 0.02713 0.02981 0.03057 0.03393 Eigenvalues --- 0.03926 0.03990 0.04143 0.04484 0.04902 Eigenvalues --- 0.05154 0.05396 0.06888 0.07727 0.07960 Eigenvalues --- 0.08258 0.09043 0.09656 0.10637 0.10963 Eigenvalues --- 0.11243 0.11644 0.12817 0.13694 0.13794 Eigenvalues --- 0.15268 0.17367 0.18795 0.22409 0.24142 Eigenvalues --- 0.24684 0.25385 0.26909 0.28046 0.28177 Eigenvalues --- 0.29420 0.30855 0.31968 0.33071 0.33151 Eigenvalues --- 0.33707 0.34664 0.35895 0.35959 0.35974 Eigenvalues --- 0.36075 0.37490 0.50452 0.51004 0.53014 Eigenvalues --- 0.93261 0.94119 1.11536 Eigenvectors required to have negative eigenvalues: R10 R16 D83 D80 D74 1 -0.46774 -0.45355 -0.26118 -0.21902 0.20439 D77 D47 D10 D16 D13 1 0.18079 -0.17397 0.15376 0.14558 0.14162 RFO step: Lambda0=1.346939511D-04 Lambda=-1.09187203D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02199454 RMS(Int)= 0.00038128 Iteration 2 RMS(Cart)= 0.00037837 RMS(Int)= 0.00016995 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95125 -0.00020 0.00000 0.00286 0.00283 2.95407 R2 2.06828 -0.00001 0.00000 -0.00006 -0.00006 2.06822 R3 2.07460 0.00014 0.00000 0.00096 0.00096 2.07556 R4 2.85329 0.00291 0.00000 0.00755 0.00757 2.86086 R5 2.08121 -0.00438 0.00000 -0.00137 -0.00137 2.07984 R6 2.07519 -0.00035 0.00000 -0.00268 -0.00268 2.07251 R7 2.88497 -0.00157 0.00000 -0.00979 -0.00984 2.87513 R8 2.05410 0.00009 0.00000 0.00008 0.00008 2.05419 R9 2.62264 -0.00060 0.00000 0.00703 0.00710 2.62974 R10 4.25994 0.00198 0.00000 -0.08322 -0.08331 4.17663 R11 2.05428 0.00010 0.00000 -0.00010 -0.00010 2.05418 R12 2.67037 -0.00370 0.00000 -0.02382 -0.02373 2.64664 R13 2.05473 -0.00048 0.00000 -0.00054 -0.00054 2.05419 R14 2.61333 0.00095 0.00000 0.00679 0.00680 2.62012 R15 2.05458 -0.00007 0.00000 -0.00048 -0.00048 2.05409 R16 4.39894 0.00001 0.00000 -0.00190 -0.00183 4.39710 R17 2.64806 0.00113 0.00000 0.00523 0.00521 2.65327 R18 2.63824 0.00106 0.00000 0.00025 0.00021 2.63845 R19 2.27069 0.00020 0.00000 0.00016 0.00016 2.27085 R20 2.79635 -0.00048 0.00000 -0.00624 -0.00624 2.79011 R21 2.27021 0.00022 0.00000 0.00053 0.00053 2.27075 R22 2.80493 -0.00132 0.00000 -0.00088 -0.00087 2.80406 R23 2.04273 0.00020 0.00000 0.00088 0.00088 2.04361 R24 2.61885 0.00143 0.00000 0.00697 0.00696 2.62580 R25 2.04920 -0.00218 0.00000 -0.00764 -0.00764 2.04156 A1 1.94243 0.00012 0.00000 0.01300 0.01294 1.95537 A2 1.89207 0.00061 0.00000 0.00114 0.00125 1.89332 A3 1.96998 -0.00087 0.00000 -0.00219 -0.00225 1.96773 A4 1.84994 -0.00038 0.00000 -0.00897 -0.00899 1.84095 A5 1.93418 0.00093 0.00000 -0.00689 -0.00681 1.92737 A6 1.86918 -0.00042 0.00000 0.00324 0.00321 1.87238 A7 1.98499 -0.00346 0.00000 -0.02499 -0.02491 1.96008 A8 1.88494 0.00129 0.00000 0.01044 0.01052 1.89546 A9 1.96612 0.00047 0.00000 -0.00123 -0.00137 1.96475 A10 1.84829 -0.00025 0.00000 0.00843 0.00845 1.85675 A11 1.90421 0.00260 0.00000 0.01514 0.01506 1.91927 A12 1.86774 -0.00058 0.00000 -0.00638 -0.00630 1.86144 A13 2.02738 0.00019 0.00000 -0.00745 -0.00813 2.01926 A14 2.08710 0.00033 0.00000 -0.00846 -0.00902 2.07808 A15 1.58994 0.00515 0.00000 0.02421 0.02425 1.61419 A16 2.09634 -0.00074 0.00000 -0.00684 -0.00745 2.08889 A17 1.69705 -0.00017 0.00000 0.01809 0.01831 1.71537 A18 1.77659 -0.00406 0.00000 0.01438 0.01439 1.79098 A19 2.08937 0.00028 0.00000 0.00170 0.00168 2.09104 A20 2.07268 0.00008 0.00000 -0.00611 -0.00605 2.06663 A21 2.08068 0.00001 0.00000 0.00702 0.00696 2.08763 A22 2.08722 -0.00068 0.00000 0.00334 0.00317 2.09039 A23 2.06750 0.00112 0.00000 0.00841 0.00823 2.07573 A24 2.09943 -0.00027 0.00000 -0.00366 -0.00388 2.09555 A25 2.08389 -0.00129 0.00000 -0.00839 -0.00842 2.07547 A26 2.04990 0.00045 0.00000 -0.00276 -0.00306 2.04683 A27 1.59069 0.00483 0.00000 0.01422 0.01415 1.60484 A28 2.08015 0.00074 0.00000 0.00375 0.00386 2.08401 A29 1.76769 -0.00404 0.00000 -0.01850 -0.01844 1.74924 A30 1.69981 -0.00038 0.00000 0.02330 0.02335 1.72316 A31 1.90362 0.00084 0.00000 0.00325 0.00323 1.90684 A32 2.12248 0.00066 0.00000 -0.00032 -0.00033 2.12214 A33 1.87670 -0.00097 0.00000 -0.00425 -0.00424 1.87246 A34 2.28390 0.00031 0.00000 0.00466 0.00464 2.28854 A35 2.12910 0.00053 0.00000 0.00014 0.00012 2.12922 A36 1.87624 -0.00057 0.00000 -0.00037 -0.00033 1.87590 A37 2.27774 0.00006 0.00000 0.00024 0.00022 2.27796 A38 1.66609 0.00003 0.00000 0.02174 0.02190 1.68799 A39 1.59625 -0.00039 0.00000 -0.02095 -0.02097 1.57528 A40 1.85793 -0.00001 0.00000 -0.00786 -0.00816 1.84977 A41 2.09754 0.00046 0.00000 -0.00136 -0.00125 2.09629 A42 1.87865 0.00038 0.00000 0.00484 0.00484 1.88349 A43 2.21396 -0.00062 0.00000 0.00151 0.00136 2.21532 A44 1.76935 -0.00084 0.00000 -0.01247 -0.01245 1.75691 A45 1.88063 -0.00066 0.00000 0.01166 0.01153 1.89217 A46 1.53264 0.00051 0.00000 0.03760 0.03808 1.57072 A47 1.87431 0.00045 0.00000 -0.00305 -0.00307 1.87124 A48 2.08903 0.00021 0.00000 0.00887 0.00849 2.09752 A49 2.20341 -0.00022 0.00000 -0.02603 -0.02653 2.17689 D1 -0.11698 0.00102 0.00000 0.02692 0.02698 -0.09000 D2 1.92899 -0.00048 0.00000 0.02951 0.02953 1.95852 D3 -2.29530 -0.00009 0.00000 0.02766 0.02773 -2.26757 D4 -2.14491 0.00104 0.00000 0.02980 0.02984 -2.11508 D5 -0.09894 -0.00046 0.00000 0.03239 0.03239 -0.06656 D6 1.95995 -0.00007 0.00000 0.03053 0.03058 1.99054 D7 2.07064 0.00169 0.00000 0.02634 0.02639 2.09703 D8 -2.16658 0.00019 0.00000 0.02893 0.02894 -2.13764 D9 -0.10768 0.00058 0.00000 0.02707 0.02714 -0.08054 D10 0.65545 -0.00079 0.00000 -0.01177 -0.01168 0.64377 D11 -2.88015 -0.00090 0.00000 -0.03095 -0.03080 -2.91095 D12 -1.15338 0.00127 0.00000 0.00266 0.00278 -1.15059 D13 2.84752 -0.00056 0.00000 -0.00161 -0.00160 2.84592 D14 -0.68808 -0.00067 0.00000 -0.02079 -0.02072 -0.70880 D15 1.03870 0.00150 0.00000 0.01282 0.01286 1.05155 D16 -1.42549 -0.00076 0.00000 -0.01401 -0.01399 -1.43948 D17 1.32209 -0.00087 0.00000 -0.03319 -0.03311 1.28898 D18 3.04887 0.00130 0.00000 0.00042 0.00047 3.04934 D19 3.03621 0.00008 0.00000 0.01766 0.01752 3.05373 D20 -0.50410 -0.00069 0.00000 -0.04357 -0.04349 -0.54759 D21 1.31513 -0.00232 0.00000 -0.01397 -0.01412 1.30101 D22 0.81436 0.00224 0.00000 0.03963 0.03960 0.85396 D23 -2.72596 0.00147 0.00000 -0.02160 -0.02140 -2.74736 D24 -0.90673 -0.00016 0.00000 0.00801 0.00797 -0.89876 D25 -1.17798 0.00156 0.00000 0.02567 0.02559 -1.15239 D26 1.56489 0.00079 0.00000 -0.03556 -0.03542 1.52948 D27 -2.89907 -0.00084 0.00000 -0.00595 -0.00605 -2.90511 D28 -2.82060 0.00167 0.00000 0.04977 0.04967 -2.77093 D29 0.62495 0.00030 0.00000 0.03900 0.03892 0.66386 D30 -0.09362 0.00110 0.00000 -0.01407 -0.01397 -0.10759 D31 -2.93125 -0.00027 0.00000 -0.02484 -0.02473 -2.95598 D32 1.75033 -0.00208 0.00000 0.01485 0.01496 1.76529 D33 -1.08731 -0.00345 0.00000 0.00408 0.00421 -1.08310 D34 -3.03302 0.00081 0.00000 -0.02129 -0.02133 -3.05435 D35 -1.06753 0.00072 0.00000 -0.02594 -0.02615 -1.09368 D36 1.15813 0.00054 0.00000 -0.03737 -0.03704 1.12108 D37 1.21603 -0.00015 0.00000 -0.01895 -0.01904 1.19699 D38 -3.10167 -0.00024 0.00000 -0.02360 -0.02385 -3.12552 D39 -0.87601 -0.00041 0.00000 -0.03503 -0.03475 -0.91076 D40 -0.92890 0.00186 0.00000 -0.02179 -0.02179 -0.95068 D41 1.03660 0.00177 0.00000 -0.02644 -0.02660 1.00999 D42 -3.02093 0.00160 0.00000 -0.03787 -0.03750 -3.05843 D43 2.82659 0.00144 0.00000 0.01993 0.02006 2.84665 D44 -0.05928 0.00076 0.00000 -0.01444 -0.01445 -0.07374 D45 -0.01258 0.00003 0.00000 0.01014 0.01025 -0.00233 D46 -2.89846 -0.00065 0.00000 -0.02423 -0.02425 -2.92271 D47 -0.59991 -0.00027 0.00000 0.00200 0.00199 -0.59792 D48 2.94253 -0.00009 0.00000 0.02305 0.02317 2.96570 D49 1.10698 0.00266 0.00000 0.00544 0.00550 1.11248 D50 2.79924 -0.00090 0.00000 -0.03370 -0.03369 2.76555 D51 0.05850 -0.00071 0.00000 -0.01265 -0.01252 0.04598 D52 -1.77705 0.00203 0.00000 -0.03025 -0.03019 -1.80724 D53 -3.14011 -0.00172 0.00000 -0.02296 -0.02302 3.12006 D54 -1.03690 -0.00130 0.00000 -0.02511 -0.02531 -1.06221 D55 1.21939 -0.00213 0.00000 -0.03406 -0.03404 1.18535 D56 1.04334 -0.00099 0.00000 -0.01520 -0.01508 1.02826 D57 -3.13663 -0.00057 0.00000 -0.01734 -0.01737 3.12918 D58 -0.88035 -0.00140 0.00000 -0.02630 -0.02610 -0.90645 D59 -1.08283 -0.00053 0.00000 -0.02139 -0.02119 -1.10402 D60 1.02038 -0.00011 0.00000 -0.02353 -0.02348 0.99689 D61 -3.00652 -0.00094 0.00000 -0.03249 -0.03221 -3.03873 D62 3.00772 0.00013 0.00000 -0.00467 -0.00462 3.00310 D63 -0.14825 0.00020 0.00000 0.00131 0.00128 -0.14696 D64 -2.98710 -0.00007 0.00000 -0.00166 -0.00157 -2.98867 D65 0.16915 -0.00071 0.00000 -0.00228 -0.00227 0.16688 D66 -1.83864 0.00036 0.00000 -0.00030 -0.00017 -1.83881 D67 2.78848 0.00073 0.00000 0.01146 0.01155 2.80003 D68 0.06732 0.00045 0.00000 0.00036 0.00040 0.06773 D69 1.28677 0.00045 0.00000 0.00637 0.00643 1.29320 D70 -0.36929 0.00081 0.00000 0.01813 0.01815 -0.35114 D71 -3.09045 0.00053 0.00000 0.00703 0.00700 -3.08345 D72 1.84505 0.00016 0.00000 0.00955 0.00944 1.85448 D73 -0.12522 0.00108 0.00000 0.00303 0.00302 -0.12219 D74 -2.79735 0.00032 0.00000 0.04862 0.04907 -2.74828 D75 -1.28020 -0.00056 0.00000 0.00885 0.00866 -1.27154 D76 3.03272 0.00036 0.00000 0.00233 0.00225 3.03497 D77 0.36059 -0.00040 0.00000 0.04792 0.04829 0.40888 D78 -0.08907 0.00032 0.00000 0.03125 0.03134 -0.05773 D79 1.80461 -0.00072 0.00000 0.02081 0.02082 1.82543 D80 -1.84598 0.00028 0.00000 -0.01586 -0.01530 -1.86128 D81 -1.85918 0.00015 0.00000 0.00833 0.00840 -1.85079 D82 0.03450 -0.00089 0.00000 -0.00210 -0.00212 0.03238 D83 2.66709 0.00010 0.00000 -0.03878 -0.03824 2.62885 D84 1.73904 -0.00053 0.00000 -0.00291 -0.00301 1.73603 D85 -2.65046 -0.00156 0.00000 -0.01334 -0.01353 -2.66399 D86 -0.01787 -0.00057 0.00000 -0.05002 -0.04964 -0.06751 Item Value Threshold Converged? Maximum Force 0.005148 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.096338 0.001800 NO RMS Displacement 0.022010 0.001200 NO Predicted change in Energy=-5.108019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684700 -0.485128 -0.121576 2 6 0 0.643228 1.060786 -0.349865 3 1 0 1.601415 -0.800743 0.386220 4 1 0 0.706603 -0.981239 -1.101242 5 1 0 1.496484 1.575130 0.117826 6 1 0 0.715659 1.257526 -1.426364 7 6 0 -0.661637 1.685817 0.120761 8 1 0 -0.711964 2.770232 0.064702 9 6 0 -1.832768 0.937171 0.053472 10 1 0 -2.796213 1.440513 0.046608 11 6 0 -1.768077 -0.429499 0.352712 12 1 0 -2.680075 -0.976477 0.577894 13 6 0 -0.532483 -1.000615 0.616417 14 1 0 -0.485391 -2.013301 1.008555 15 8 0 -1.975511 0.845418 3.441027 16 6 0 -1.112927 -0.259231 3.357033 17 6 0 -1.339708 1.967726 2.906640 18 8 0 -1.380509 -1.307971 3.879126 19 8 0 -1.807996 3.070272 3.001546 20 6 0 0.052177 0.154353 2.549921 21 1 0 0.977619 -0.402102 2.608310 22 6 0 -0.093467 1.503011 2.248823 23 1 0 0.725034 2.189841 2.089211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563229 0.000000 3 H 1.094457 2.219287 0.000000 4 H 1.098341 2.176798 1.745225 0.000000 5 H 2.227323 1.100605 2.393286 2.940249 0.000000 6 H 2.177217 1.096723 2.882099 2.262268 1.759284 7 C 2.565999 1.521455 3.372662 3.237060 2.160959 8 H 3.547215 2.220499 4.266961 4.176756 2.511640 9 C 2.896760 2.511676 3.863247 3.385567 3.390435 10 H 3.981599 3.482978 4.947494 4.410461 4.295397 11 C 2.498832 2.920437 3.390048 2.922746 3.838107 12 H 3.471656 4.006934 4.289380 3.780094 4.915893 13 C 1.513901 2.562298 2.155565 2.118032 3.316589 14 H 2.231955 3.545292 2.492460 2.633865 4.195005 15 O 4.641036 4.612487 4.983582 5.582349 4.861162 16 C 3.922144 4.309016 4.060372 4.869107 4.546028 17 C 4.391448 3.919107 4.761002 5.380233 3.996949 18 O 4.576874 5.252703 4.620557 5.409885 5.544073 19 O 5.348672 4.612861 5.783491 6.290534 4.633668 20 C 2.818850 3.095113 2.827358 3.879283 3.165394 21 H 2.746811 3.317026 2.342161 3.764256 3.221983 22 C 3.190146 2.737054 3.413092 4.246710 2.659754 23 H 3.470543 2.688969 3.551312 4.498342 2.204397 6 7 8 9 10 6 H 0.000000 7 C 2.115177 0.000000 8 H 2.559231 1.087029 0.000000 9 C 2.964291 1.391598 2.148590 0.000000 10 H 3.812660 2.149904 2.472361 1.087027 0.000000 11 C 3.490002 2.398452 3.381804 1.400541 2.155854 12 H 4.531979 3.372072 4.263174 2.157544 2.477417 13 C 3.290898 2.734825 3.815218 2.400554 3.377612 14 H 4.250843 3.808242 4.881022 3.381256 4.265451 15 O 5.577071 3.668337 4.086689 3.391802 3.542565 16 C 5.340896 3.802674 4.491978 3.586512 4.084299 17 C 4.848076 2.881037 3.019055 3.073389 3.252559 18 O 6.254912 4.858482 5.623924 4.458793 4.924081 19 O 5.409368 3.395552 3.149026 3.638938 3.516297 20 C 4.179478 2.959008 3.688231 3.224605 4.004261 21 H 4.370535 3.637920 4.403219 4.027297 4.919284 22 C 3.771199 2.210177 2.599764 2.857430 3.486903 23 H 3.637110 2.460019 2.549599 3.500824 4.139191 11 12 13 14 15 11 C 0.000000 12 H 1.087029 0.000000 13 C 1.386509 2.148073 0.000000 14 H 2.140991 2.465179 1.086979 0.000000 15 O 3.347556 3.466013 3.669958 4.038521 0.000000 16 C 3.079636 3.270170 2.897852 2.997651 1.404050 17 C 3.528844 3.985973 3.835073 4.492345 1.396206 18 O 3.654794 3.563270 3.385098 3.088512 2.276630 19 O 4.389341 4.796956 4.887524 5.618185 2.274022 20 C 2.912377 3.554275 2.326847 2.713579 2.320163 21 H 3.553495 4.222703 2.570266 2.701032 3.312205 22 C 3.183419 3.953532 3.020866 3.749176 2.322901 23 H 4.011481 4.889215 3.732223 4.505480 3.305726 16 17 18 19 20 16 C 0.000000 17 C 2.283336 0.000000 18 O 1.201681 3.417248 0.000000 19 O 3.419807 1.201627 4.485744 0.000000 20 C 1.476465 2.313636 2.440854 3.488092 0.000000 21 H 2.225170 3.327926 2.827781 4.468967 1.081432 22 C 2.317958 1.483846 3.495138 2.441824 1.389515 23 H 3.314126 2.231745 4.457780 2.832623 2.192761 21 22 23 21 H 0.000000 22 C 2.214930 0.000000 23 H 2.655454 1.080349 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 2.391647 0.781571 -0.577601 2 6 0 2.321019 -0.775757 -0.693467 3 1 0 2.335684 1.269048 -1.555901 4 1 0 3.373520 1.056094 -0.169049 5 1 0 2.136480 -1.109877 -1.725766 6 1 0 3.292766 -1.192655 -0.402425 7 6 0 1.287421 -1.384713 0.242306 8 1 0 1.135245 -2.456454 0.143081 9 6 0 1.026252 -0.761264 1.458714 10 1 0 0.577705 -1.327663 2.270886 11 6 0 1.010996 0.638578 1.500262 12 1 0 0.549506 1.148572 2.342026 13 6 0 1.342222 1.347220 0.355482 14 1 0 1.175889 2.420983 0.325662 15 8 0 -2.088367 0.043822 0.383863 16 6 0 -1.494113 1.168331 -0.210863 17 6 0 -1.549581 -1.114126 -0.180277 18 8 0 -1.892994 2.280628 0.007600 19 8 0 -2.002173 -2.203606 0.047982 20 6 0 -0.384640 0.683018 -1.055547 21 1 0 0.011557 1.309232 -1.843189 22 6 0 -0.395690 -0.705976 -1.019175 23 1 0 -0.053284 -1.345327 -1.819889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2154124 0.8398872 0.6446784 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 811.7224836099 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= 8.27D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002179 0.001192 -0.001771 Ang= 0.35 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. 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) = -612.682189461 A.U. after 13 cycles NFock= 13 Conv=0.53D-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 0.001111737 0.001134215 -0.001111956 2 6 -0.000624868 0.000289778 -0.000231377 3 1 0.000673539 0.001434600 0.000133790 4 1 -0.000470931 -0.000665546 0.000343997 5 1 -0.001684976 -0.003169445 -0.002558908 6 1 0.001466731 0.000596322 -0.000192712 7 6 0.007565434 -0.000880393 -0.001182632 8 1 -0.001478088 0.000240128 -0.000321387 9 6 -0.002620480 0.003702852 0.005314920 10 1 -0.000138041 -0.000187824 -0.000263760 11 6 -0.001905101 -0.002741928 0.000750220 12 1 -0.000124904 0.000324887 0.000066116 13 6 0.003468815 0.000693851 0.000066454 14 1 0.000149572 -0.000003193 -0.000016508 15 8 -0.000093170 -0.000076598 0.000051375 16 6 -0.001327868 0.000098032 -0.000754584 17 6 -0.001105618 0.000049028 -0.001358368 18 8 0.000440633 0.000284157 0.000392087 19 8 0.000260971 -0.000245689 -0.000006425 20 6 -0.002333691 -0.005457119 0.000204036 21 1 -0.000247547 -0.000282312 -0.000812378 22 6 -0.000424183 0.002476772 0.001814364 23 1 -0.000557968 0.002385425 -0.000326364 ------------------------------------------------------------------- Cartesian Forces: Max 0.007565434 RMS 0.001795439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003883294 RMS 0.001022799 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 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03158 0.00183 0.00708 0.00933 0.01118 Eigenvalues --- 0.01428 0.01586 0.01743 0.01833 0.02182 Eigenvalues --- 0.02401 0.02724 0.03003 0.03137 0.03379 Eigenvalues --- 0.03901 0.03980 0.04148 0.04484 0.04874 Eigenvalues --- 0.05076 0.05329 0.06874 0.07788 0.07908 Eigenvalues --- 0.08271 0.09033 0.09710 0.10636 0.10961 Eigenvalues --- 0.11323 0.11679 0.12866 0.13579 0.13770 Eigenvalues --- 0.15250 0.17339 0.18790 0.22404 0.24145 Eigenvalues --- 0.24686 0.25383 0.26861 0.28070 0.28185 Eigenvalues --- 0.29419 0.30821 0.31968 0.33065 0.33154 Eigenvalues --- 0.33706 0.34720 0.35894 0.35959 0.35974 Eigenvalues --- 0.36077 0.37491 0.50455 0.50943 0.53025 Eigenvalues --- 0.93260 0.94117 1.11311 Eigenvectors required to have negative eigenvalues: R10 R16 D83 D74 D80 1 -0.50269 -0.47378 -0.25278 0.19480 -0.18854 D77 D47 D10 D16 A46 1 0.17391 -0.17222 0.14501 0.13499 0.12942 RFO step: Lambda0=5.216051191D-05 Lambda=-1.16983361D-03. Linear search not attempted -- option 19 set.