Entering Link 1 = C:\G09W\l1.exe PID= 4976. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\xt810\Desktop\project\exo_3.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1,7=6,13=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=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.35615 2.76531 -0.35137 C -1.06731 3.12326 -0.98021 C -1.5126 4.76486 0.99332 C -2.52958 3.5523 0.74911 H -3.0331 2.01157 -0.69563 H -3.33898 3.37401 1.42586 C -1.0194 4.66899 -1.34977 H 0.02354 4.88406 -1.45424 H -1.5337 4.89677 -2.26 C -1.64895 5.55217 -0.25054 H -1.18039 6.51409 -0.24296 H -2.70048 5.67932 -0.40222 H -1.81956 5.30048 1.86727 H -0.83855 2.57968 -1.87301 C 0.66158 4.01821 1.29215 H 0.83714 4.06173 2.34675 C 0.54657 2.70868 0.64046 H 0.33734 1.94591 1.36109 C 1.88293 4.62325 0.58022 C 1.82295 2.4663 -0.15068 O 2.05656 1.43008 -0.82539 O 2.1532 5.85225 0.5718 O 2.71372 3.60156 -0.05974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4781 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.364 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.59 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.3244 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.6013 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4784 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.07 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.3182 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.07 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5442 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.07 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.07 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.07 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4672 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.5377 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.07 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.5211 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.2584 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4641 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2584 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4459 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 108.3244 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 125.8297 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.8438 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 111.1364 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 114.733 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 105.402 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 107.0671 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 108.3319 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 110.0423 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 102.4963 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 108.7488 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 111.803 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 113.2137 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 111.499 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 108.9657 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.6326 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.6853 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.673 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 104.3275 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 112.9659 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.2258 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 110.0385 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.6045 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 106.729 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 104.8766 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 115.6208 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 105.8546 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 109.9173 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 111.5735 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 108.9364 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 105.5356 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 99.0149 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 123.9533 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 119.1391 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 108.0589 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 101.9929 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 101.8249 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 117.4487 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 104.3821 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 110.6364 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 107.9056 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 113.6262 calculate D2E/DX2 analytically ! ! A43 A(15,19,22) 123.9142 calculate D2E/DX2 analytically ! ! A44 A(15,19,23) 112.2402 calculate D2E/DX2 analytically ! ! A45 A(22,19,23) 123.83 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 124.4609 calculate D2E/DX2 analytically ! ! A47 A(17,20,23) 111.0468 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 124.465 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 103.051 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -56.9476 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -178.5839 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 60.199 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 123.5573 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 1.921 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -119.2962 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 9.0008 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -172.0865 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -171.5042 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 7.4085 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 160.3171 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -80.189 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 40.5333 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -73.6732 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 45.8207 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 166.543 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 44.9725 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 164.4664 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -74.8114 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -92.4965 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 28.468 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) 155.2959 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 26.5353 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) 147.4998 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) -85.6723 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) 143.2782 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -95.7574 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) 31.0705 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 57.2547 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -121.6581 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) 177.359 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -1.5538 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -62.2804 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 118.8068 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -68.9923 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) 169.7889 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 49.1026 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 174.0539 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 52.8351 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -67.8511 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 50.7549 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -70.464 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) 168.8498 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -101.9898 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 21.7775 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) 132.906 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 143.9283 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -92.3045 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) 18.824 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 18.244 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 142.0113 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) -106.8603 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 25.4878 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 150.3863 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -88.6542 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -90.5665 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 34.3321 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 155.2916 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 149.7474 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -85.354 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 35.6055 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 30.7684 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -94.829 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) 140.3005 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 144.2794 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 18.6821 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) -106.1885 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) -96.953 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) 137.4496 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 12.5791 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,22) 51.8084 calculate D2E/DX2 analytically ! ! D72 D(3,15,19,23) -129.5818 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,22) -72.1896 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,23) 106.4202 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,22) 161.4507 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,23) -19.9395 calculate D2E/DX2 analytically ! ! D77 D(2,17,20,21) -72.6163 calculate D2E/DX2 analytically ! ! D78 D(2,17,20,23) 105.5502 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,21) 179.6154 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,23) -2.2182 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,21) 56.55 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,23) -125.2836 calculate D2E/DX2 analytically ! ! D83 D(15,19,23,20) 18.5985 calculate D2E/DX2 analytically ! ! D84 D(22,19,23,20) -162.7903 calculate D2E/DX2 analytically ! ! D85 D(17,20,23,19) -9.8529 calculate D2E/DX2 analytically ! ! D86 D(21,20,23,19) 168.3134 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 -2.356153 2.765310 -0.351367 2 6 0 -1.067311 3.123261 -0.980213 3 6 0 -1.512598 4.764858 0.993317 4 6 0 -2.529580 3.552298 0.749114 5 1 0 -3.033102 2.011568 -0.695627 6 1 0 -3.338981 3.374008 1.425858 7 6 0 -1.019401 4.668995 -1.349771 8 1 0 0.023542 4.884064 -1.454244 9 1 0 -1.533700 4.896772 -2.259999 10 6 0 -1.648947 5.552166 -0.250538 11 1 0 -1.180388 6.514088 -0.242965 12 1 0 -2.700481 5.679321 -0.402225 13 1 0 -1.819559 5.300478 1.867265 14 1 0 -0.838548 2.579684 -1.873013 15 6 0 0.661579 4.018213 1.292148 16 1 0 0.837137 4.061734 2.346751 17 6 0 0.546567 2.708682 0.640457 18 1 0 0.337342 1.945912 1.361086 19 6 0 1.882930 4.623248 0.580217 20 6 0 1.822952 2.466302 -0.150683 21 8 0 2.056560 1.430076 -0.825392 22 8 0 2.153199 5.852254 0.571798 23 8 0 2.713720 3.601558 -0.059742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478070 0.000000 3 C 2.553028 2.605368 0.000000 4 C 1.363996 2.304967 1.601308 0.000000 5 H 1.070000 2.276221 3.570023 2.171327 0.000000 6 H 2.120140 3.318514 2.336071 1.070000 2.539784 7 C 2.531350 1.590019 2.396351 2.816553 3.397766 8 H 3.371707 2.124874 2.892143 3.625854 4.262605 9 H 2.976985 2.236227 3.256058 3.442986 3.608306 10 C 2.876956 2.601981 1.478385 2.402975 3.827508 11 H 3.930333 3.471891 2.167617 3.402461 4.889800 12 H 2.934725 3.087840 2.048132 2.424668 3.694473 13 H 3.411355 3.662552 1.070000 2.193291 4.342584 14 H 2.157079 1.070000 3.666766 3.268197 2.554420 15 C 3.657543 2.992261 2.318151 3.270391 4.650650 16 H 4.376946 3.946687 2.801325 3.761216 5.332728 17 C 3.068014 2.324446 2.931302 3.191578 3.883957 18 H 3.295273 2.973363 3.391753 3.342787 3.948958 19 C 4.721188 3.659075 3.423495 4.543755 5.711044 20 C 4.194592 3.077878 4.209274 4.575320 4.907647 21 O 4.634608 3.556602 5.212233 5.292974 5.124415 22 O 5.542176 4.497535 3.846840 5.220120 6.576849 23 O 5.146647 3.920744 4.508211 5.305550 5.996530 6 7 8 9 10 6 H 0.000000 7 C 3.842077 0.000000 8 H 4.677800 1.070000 0.000000 9 H 4.377601 1.070000 1.753398 0.000000 10 C 3.226591 1.544226 2.166216 2.116780 0.000000 11 H 4.159880 2.157616 2.360852 2.609400 1.070000 12 H 3.010654 2.178218 3.026463 2.329181 1.070000 13 H 2.492944 3.374663 3.821367 4.156802 2.139520 14 H 4.214933 2.161414 2.495743 2.449876 3.482071 15 C 4.054301 3.198273 2.949485 4.267185 3.173551 16 H 4.331393 4.180882 3.973125 5.247885 3.892032 17 C 4.019576 3.202513 3.064900 4.186633 3.701291 18 H 3.944490 4.074884 4.081334 5.031961 4.421283 19 C 5.435445 3.485754 2.768462 4.451405 3.745291 20 C 5.473112 3.790599 3.283705 4.650108 4.646139 21 O 6.161076 4.497456 4.056926 5.192884 5.572511 22 O 6.085652 3.893317 3.094782 4.746076 3.901616 23 O 6.236503 4.091429 3.290366 4.955732 4.782692 11 12 13 14 15 11 H 0.000000 12 H 1.741518 0.000000 13 H 2.516835 2.463763 0.000000 14 H 4.272405 3.903558 4.728085 0.000000 15 C 3.461041 4.115049 2.851493 3.786554 0.000000 16 H 4.097691 4.763213 2.970258 4.776064 1.070000 17 C 4.271290 4.522743 3.717663 2.872754 1.467242 18 H 5.073925 5.126010 4.020144 3.499111 2.098646 19 C 3.692807 4.805012 3.977884 4.195347 1.537730 20 C 5.041144 5.554116 5.037118 3.172200 2.416398 21 O 6.055100 6.392542 6.103665 3.286451 3.623314 22 O 3.494948 4.953467 4.214914 5.063335 2.471344 23 O 4.866259 5.809300 5.210596 4.117133 2.492487 16 17 18 19 20 16 H 0.000000 17 C 2.196956 0.000000 18 H 2.387055 1.070000 0.000000 19 C 2.128291 2.335607 3.188531 0.000000 20 C 3.123205 1.521121 2.182496 2.278208 0.000000 21 O 4.298268 2.462444 2.828867 3.493170 1.258400 22 O 2.844018 3.531009 4.379477 1.258400 3.477889 23 O 3.086184 2.446233 3.226002 1.464107 1.445871 21 22 23 21 O 0.000000 22 O 4.638657 0.000000 23 O 2.394455 2.403884 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 2.264664 -1.488222 -0.085507 2 6 0 1.072239 -1.127072 0.709719 3 6 0 1.744723 0.919984 -0.754956 4 6 0 2.543851 -0.456251 -0.932606 5 1 0 2.810208 -2.405986 -0.014867 6 1 0 3.293818 -0.558259 -1.688943 7 6 0 1.299702 0.234997 1.497875 8 1 0 0.312097 0.572784 1.733323 9 1 0 1.867544 0.107939 2.395824 10 6 0 2.044645 1.285529 0.645774 11 1 0 1.748316 2.270529 0.940503 12 1 0 3.105770 1.196257 0.750392 13 1 0 2.117748 1.628383 -1.464830 14 1 0 0.775318 -1.860735 1.429772 15 6 0 -0.532053 0.643247 -1.091904 16 1 0 -0.723196 1.014626 -2.077014 17 6 0 -0.627926 -0.799216 -0.841087 18 1 0 -0.570538 -1.346208 -1.758914 19 6 0 -1.613524 1.203377 -0.153134 20 6 0 -1.907288 -1.053835 -0.058647 21 8 0 -2.298962 -2.189660 0.315604 22 8 0 -1.668284 2.404865 0.216996 23 8 0 -2.591664 0.185474 0.235099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2128599 0.6960259 0.5435379 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.5592682707 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.129871729215 A.U. after 17 cycles Convg = 0.3452D-08 -V/T = 1.0028 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=1.19D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.74D-03 Max=4.18D-02 LinEq1: Iter= 2 NonCon= 69 RMS=7.22D-04 Max=1.19D-02 LinEq1: Iter= 3 NonCon= 69 RMS=1.59D-04 Max=1.77D-03 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=4.42D-04 LinEq1: Iter= 5 NonCon= 59 RMS=8.48D-06 Max=1.30D-04 LinEq1: Iter= 6 NonCon= 10 RMS=1.42D-06 Max=1.70D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.71D-07 Max=3.07D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.49178 -1.43758 -1.40411 -1.34824 -1.22057 Alpha occ. eigenvalues -- -1.19584 -1.12395 -0.95466 -0.87969 -0.85726 Alpha occ. eigenvalues -- -0.80671 -0.80202 -0.68388 -0.65994 -0.65597 Alpha occ. eigenvalues -- -0.63482 -0.61935 -0.59542 -0.57676 -0.55655 Alpha occ. eigenvalues -- -0.54547 -0.53250 -0.52293 -0.51928 -0.49774 Alpha occ. eigenvalues -- -0.48674 -0.46385 -0.45207 -0.44867 -0.43057 Alpha occ. eigenvalues -- -0.42081 -0.41747 -0.37318 -0.33889 Alpha virt. eigenvalues -- -0.04566 -0.04064 0.01964 0.03497 0.04050 Alpha virt. eigenvalues -- 0.05294 0.09675 0.10289 0.11134 0.11499 Alpha virt. eigenvalues -- 0.11895 0.13051 0.13377 0.13754 0.14261 Alpha virt. eigenvalues -- 0.15142 0.15251 0.15517 0.15857 0.16357 Alpha virt. eigenvalues -- 0.16408 0.16442 0.16972 0.17548 0.18408 Alpha virt. eigenvalues -- 0.18627 0.21888 0.22466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154525 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.025053 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.012969 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.161607 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.842346 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862205 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153828 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901749 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.894875 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.162149 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.889093 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901986 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.888306 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.881499 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.172551 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851464 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.201356 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853408 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.714232 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.700853 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.275180 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.271468 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.227296 Mulliken atomic charges: 1 1 C -0.154525 2 C -0.025053 3 C -0.012969 4 C -0.161607 5 H 0.157654 6 H 0.137795 7 C -0.153828 8 H 0.098251 9 H 0.105125 10 C -0.162149 11 H 0.110907 12 H 0.098014 13 H 0.111694 14 H 0.118501 15 C -0.172551 16 H 0.148536 17 C -0.201356 18 H 0.146592 19 C 0.285768 20 C 0.299147 21 O -0.275180 22 O -0.271468 23 O -0.227296 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003129 2 C 0.093447 3 C 0.098725 4 C -0.023812 7 C 0.049547 10 C 0.046772 15 C -0.024015 17 C -0.054764 19 C 0.285768 20 C 0.299147 21 O -0.275180 22 O -0.271468 23 O -0.227296 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.154525 2 C -0.025053 3 C -0.012969 4 C -0.161607 5 H 0.157654 6 H 0.137795 7 C -0.153828 8 H 0.098251 9 H 0.105125 10 C -0.162149 11 H 0.110907 12 H 0.098014 13 H 0.111694 14 H 0.118501 15 C -0.172551 16 H 0.148536 17 C -0.201356 18 H 0.146592 19 C 0.285768 20 C 0.299147 21 O -0.275180 22 O -0.271468 23 O -0.227296 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003129 2 C 0.093447 3 C 0.098725 4 C -0.023812 5 H 0.000000 6 H 0.000000 7 C 0.049547 8 H 0.000000 9 H 0.000000 10 C 0.046772 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.024015 16 H 0.000000 17 C -0.054764 18 H 0.000000 19 C 0.285768 20 C 0.299147 21 O -0.275180 22 O -0.271468 23 O -0.227296 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9662 Y= -0.3193 Z= -1.7177 Tot= 6.2167 N-N= 4.515592682707D+02 E-N=-8.065322550434D+02 KE=-4.641594117437D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 114.862 3.216 102.936 2.740 -11.730 61.025 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 0.060577321 0.045479780 0.023274800 2 6 -0.024550861 0.032449537 0.003257573 3 6 -0.038113574 -0.075556780 -0.005287727 4 6 0.055975867 0.032333427 0.006877519 5 1 -0.004130702 -0.014879326 -0.004618780 6 1 -0.008791838 0.004479624 0.016960754 7 6 -0.006318244 -0.042217096 0.053741097 8 1 0.034530750 0.011711123 -0.003671851 9 1 -0.015705839 -0.004433811 -0.030848420 10 6 0.049241389 -0.045100962 -0.012494209 11 1 0.017387636 0.030346984 0.003049376 12 1 -0.037773373 0.008906721 -0.011637825 13 1 0.013447519 0.006222188 0.027754090 14 1 0.021195878 -0.021777687 -0.008921876 15 6 -0.014404095 -0.010472704 -0.062350811 16 1 -0.015659196 0.008389647 0.022733537 17 6 0.001289372 0.041938535 -0.031730295 18 1 -0.021923446 -0.026431564 -0.001953629 19 6 -0.001008235 0.058525017 0.003984813 20 6 -0.011901124 -0.033445460 -0.026841520 21 8 0.006879247 0.073539223 0.038152181 22 8 0.003908994 -0.084837105 -0.011388329 23 8 -0.064153445 0.004830689 0.011959534 ------------------------------------------------------------------- Cartesian Forces: Max 0.084837105 RMS 0.031783991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.081939694 RMS 0.018655388 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05659 -0.01033 0.00189 0.00275 0.00618 Eigenvalues --- 0.00796 0.00962 0.01193 0.01434 0.01691 Eigenvalues --- 0.01892 0.02063 0.02454 0.02602 0.02809 Eigenvalues --- 0.02918 0.03029 0.03117 0.03396 0.03662 Eigenvalues --- 0.03758 0.03851 0.04047 0.04262 0.04468 Eigenvalues --- 0.04903 0.05938 0.06494 0.06733 0.07111 Eigenvalues --- 0.08147 0.08875 0.09611 0.09705 0.10329 Eigenvalues --- 0.11563 0.12994 0.14920 0.16065 0.18599 Eigenvalues --- 0.19733 0.20510 0.23878 0.27709 0.30812 Eigenvalues --- 0.31251 0.33680 0.35043 0.39127 0.39793 Eigenvalues --- 0.39888 0.40140 0.40203 0.40550 0.40646 Eigenvalues --- 0.41614 0.42581 0.44347 0.47876 0.49389 Eigenvalues --- 0.65484 0.94428 0.95098 Eigenvectors required to have negative eigenvalues: R10 R6 R7 R18 D67 1 -0.63570 -0.62982 0.15664 0.11596 0.10589 R1 D30 D74 D4 D65 1 0.08478 0.08291 -0.08186 -0.07611 0.07279 RFO step: Lambda0=3.190319492D-02 Lambda=-1.41952892D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.305 Iteration 1 RMS(Cart)= 0.03462857 RMS(Int)= 0.00093274 Iteration 2 RMS(Cart)= 0.00102077 RMS(Int)= 0.00043230 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00043230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79315 -0.03585 0.00000 -0.03655 -0.03623 2.75692 R2 2.57758 0.00358 0.00000 0.01623 0.01651 2.59408 R3 2.02201 0.01458 0.00000 0.01017 0.01017 2.03217 R4 3.00470 -0.04279 0.00000 -0.03792 -0.03853 2.96617 R5 2.02201 0.02304 0.00000 0.01484 0.01484 2.03685 R6 4.39257 -0.06808 0.00000 -0.06658 -0.06666 4.32590 R7 3.02603 -0.07163 0.00000 -0.12882 -0.12880 2.89723 R8 2.79374 0.01171 0.00000 0.00310 0.00392 2.79766 R9 2.02201 0.02193 0.00000 0.01281 0.01281 2.03482 R10 4.38067 -0.06588 0.00000 0.19420 0.19384 4.57451 R11 2.02201 0.01663 0.00000 0.01222 0.01222 2.03423 R12 2.02201 0.03637 0.00000 0.02060 0.02060 2.04261 R13 2.02201 0.03285 0.00000 0.01878 0.01878 2.04079 R14 2.91816 -0.00567 0.00000 -0.00409 -0.00393 2.91423 R15 2.02201 0.03492 0.00000 0.01801 0.01801 2.04002 R16 2.02201 0.03983 0.00000 0.02178 0.02178 2.04378 R17 2.02201 0.02018 0.00000 0.00858 0.00858 2.03059 R18 2.77269 -0.01786 0.00000 -0.03400 -0.03428 2.73840 R19 2.90589 -0.02622 0.00000 -0.02170 -0.02176 2.88413 R20 2.02201 0.02181 0.00000 0.01231 0.01231 2.03432 R21 2.87450 -0.03300 0.00000 -0.01062 -0.01064 2.86386 R22 2.37803 -0.08194 0.00000 -0.02317 -0.02317 2.35487 R23 2.76676 -0.05303 0.00000 -0.02322 -0.02313 2.74364 R24 2.37803 -0.07973 0.00000 -0.02236 -0.02236 2.35567 R25 2.73230 -0.04365 0.00000 -0.02503 -0.02497 2.70733 A1 1.89062 0.01367 0.00000 0.02120 0.02147 1.91209 A2 2.19614 -0.01090 0.00000 -0.00885 -0.00900 2.18715 A3 2.19639 -0.00278 0.00000 -0.01242 -0.01256 2.18383 A4 1.93970 0.01088 0.00000 0.01857 0.01770 1.95739 A5 2.00247 0.01438 0.00000 0.01320 0.01271 2.01518 A6 1.83961 -0.02196 0.00000 -0.01667 -0.01590 1.82371 A7 1.86867 -0.00093 0.00000 0.00611 0.00637 1.87504 A8 1.89075 0.00004 0.00000 -0.00171 -0.00184 1.88891 A9 1.92060 -0.00315 0.00000 -0.02095 -0.02116 1.89943 A10 1.78890 0.01318 0.00000 0.04682 0.04543 1.83433 A11 1.89802 0.00118 0.00000 0.02663 0.02555 1.92358 A12 1.95133 -0.00530 0.00000 -0.02937 -0.02913 1.92220 A13 1.97595 0.01317 0.00000 0.02592 0.02391 1.99986 A14 1.94603 -0.01755 0.00000 -0.06302 -0.06240 1.88363 A15 1.90181 -0.00356 0.00000 -0.00350 -0.00298 1.89883 A16 2.07053 -0.00484 0.00000 0.00072 0.00059 2.07112 A17 2.10636 0.01277 0.00000 -0.00328 -0.00322 2.10313 A18 2.10614 -0.00794 0.00000 0.00266 0.00272 2.10886 A19 1.82086 -0.00019 0.00000 0.00165 0.00208 1.82294 A20 1.97163 -0.00392 0.00000 -0.00472 -0.00458 1.96704 A21 1.95871 -0.00075 0.00000 0.00185 0.00084 1.95955 A22 1.92053 0.00020 0.00000 -0.00035 -0.00051 1.92003 A23 1.93041 0.00174 0.00000 0.00418 0.00438 1.93479 A24 1.86277 0.00289 0.00000 -0.00234 -0.00196 1.86081 A25 1.83044 0.00218 0.00000 0.01089 0.01162 1.84206 A26 2.01796 0.00126 0.00000 0.00102 0.00060 2.01857 A27 1.84751 -0.00062 0.00000 -0.00564 -0.00567 1.84184 A28 1.91842 -0.00061 0.00000 -0.00112 -0.00124 1.91718 A29 1.94732 -0.00231 0.00000 -0.00503 -0.00536 1.94197 A30 1.90130 0.00000 0.00000 -0.00029 -0.00019 1.90111 A31 1.84194 -0.01148 0.00000 -0.03624 -0.03550 1.80644 A32 1.72814 0.00050 0.00000 -0.03354 -0.03391 1.69422 A33 2.16339 0.00076 0.00000 0.01435 0.01438 2.17778 A34 2.07937 0.00323 0.00000 0.02256 0.02132 2.10069 A35 1.88598 0.00715 0.00000 0.02264 0.02203 1.90801 A36 1.78011 0.00038 0.00000 0.01244 0.01262 1.79273 A37 1.77718 0.00206 0.00000 0.02376 0.02366 1.80084 A38 2.04987 -0.00323 0.00000 -0.03249 -0.03292 2.01695 A39 1.82181 -0.01016 0.00000 -0.02163 -0.02139 1.80042 A40 1.93097 0.00411 0.00000 0.01908 0.01946 1.95043 A41 1.88331 -0.00350 0.00000 -0.00239 -0.00244 1.88087 A42 1.98315 0.00928 0.00000 0.01433 0.01366 1.99681 A43 2.16271 0.03439 0.00000 0.04124 0.04127 2.20398 A44 1.95896 -0.00947 0.00000 -0.01448 -0.01460 1.94436 A45 2.16124 -0.02487 0.00000 -0.02649 -0.02646 2.13478 A46 2.17225 0.03135 0.00000 0.03043 0.03047 2.20272 A47 1.93813 -0.00687 0.00000 -0.00909 -0.00917 1.92896 A48 2.17232 -0.02453 0.00000 -0.02118 -0.02116 2.15117 A49 1.79858 0.01951 0.00000 0.01343 0.01344 1.81202 D1 -0.99392 0.00759 0.00000 0.02680 0.02743 -0.96650 D2 -3.11688 -0.01027 0.00000 -0.00551 -0.00526 -3.12213 D3 1.05067 0.00052 0.00000 0.02460 0.02488 1.07555 D4 2.15648 0.00876 0.00000 0.03419 0.03458 2.19106 D5 0.03353 -0.00910 0.00000 0.00189 0.00190 0.03542 D6 -2.08211 0.00170 0.00000 0.03199 0.03203 -2.05008 D7 0.15709 -0.00227 0.00000 0.00826 0.00824 0.16533 D8 -3.00348 -0.00298 0.00000 0.01457 0.01452 -2.98896 D9 -2.99331 -0.00349 0.00000 0.00088 0.00112 -2.99219 D10 0.12930 -0.00421 0.00000 0.00719 0.00740 0.13671 D11 2.79806 -0.01797 0.00000 -0.03647 -0.03634 2.76172 D12 -1.39956 -0.01993 0.00000 -0.03837 -0.03809 -1.43765 D13 0.70744 -0.01955 0.00000 -0.04349 -0.04335 0.66409 D14 -1.28584 0.00668 0.00000 -0.00330 -0.00330 -1.28914 D15 0.79972 0.00472 0.00000 -0.00520 -0.00505 0.79467 D16 2.90672 0.00510 0.00000 -0.01033 -0.01031 2.89641 D17 0.78492 0.00248 0.00000 -0.02559 -0.02577 0.75915 D18 2.87048 0.00052 0.00000 -0.02749 -0.02751 2.84297 D19 -1.30570 0.00090 0.00000 -0.03262 -0.03278 -1.33848 D20 -1.61437 0.00318 0.00000 -0.02153 -0.02124 -1.63561 D21 0.49686 0.00805 0.00000 0.00177 0.00156 0.49842 D22 2.71042 0.00958 0.00000 -0.02039 -0.01974 2.69069 D23 0.46313 0.00421 0.00000 -0.00960 -0.00999 0.45314 D24 2.57436 0.00908 0.00000 0.01369 0.01281 2.58717 D25 -1.49526 0.01061 0.00000 -0.00846 -0.00848 -1.50375 D26 2.50068 0.00136 0.00000 -0.01488 -0.01498 2.48570 D27 -1.67128 0.00624 0.00000 0.00841 0.00781 -1.66347 D28 0.54228 0.00777 0.00000 -0.01374 -0.01348 0.52880 D29 0.99928 -0.01629 0.00000 -0.04715 -0.04760 0.95168 D30 -2.12333 -0.01581 0.00000 -0.05339 -0.05384 -2.17717 D31 3.09550 0.00624 0.00000 0.01909 0.01957 3.11507 D32 -0.02712 0.00673 0.00000 0.01284 0.01333 -0.01378 D33 -1.08700 -0.00075 0.00000 0.01393 0.01404 -1.07296 D34 2.07357 -0.00026 0.00000 0.00769 0.00780 2.08137 D35 -1.20414 0.00822 0.00000 0.03052 0.03163 -1.17251 D36 2.96338 0.00665 0.00000 0.02346 0.02437 2.98774 D37 0.85700 0.00633 0.00000 0.02730 0.02834 0.88534 D38 3.03781 -0.00715 0.00000 -0.04091 -0.04124 2.99657 D39 0.92215 -0.00872 0.00000 -0.04797 -0.04851 0.87364 D40 -1.18423 -0.00904 0.00000 -0.04413 -0.04454 -1.22876 D41 0.88584 0.00120 0.00000 -0.00716 -0.00732 0.87852 D42 -1.22983 -0.00037 0.00000 -0.01422 -0.01458 -1.24441 D43 2.94698 -0.00069 0.00000 -0.01038 -0.01062 2.93637 D44 -1.78006 0.00401 0.00000 -0.00161 -0.00153 -1.78159 D45 0.38009 0.00347 0.00000 -0.00513 -0.00423 0.37586 D46 2.31965 0.00468 0.00000 -0.00929 -0.00880 2.31085 D47 2.51202 0.00171 0.00000 -0.00293 -0.00388 2.50815 D48 -1.61102 0.00117 0.00000 -0.00645 -0.00657 -1.61759 D49 0.32854 0.00238 0.00000 -0.01062 -0.01115 0.31739 D50 0.31842 -0.00023 0.00000 0.01078 0.01005 0.32847 D51 2.47856 -0.00077 0.00000 0.00726 0.00735 2.48592 D52 -1.86506 0.00044 0.00000 0.00309 0.00278 -1.86228 D53 0.44485 -0.00431 0.00000 -0.01794 -0.01766 0.42719 D54 2.62474 -0.00177 0.00000 -0.01052 -0.01029 2.61444 D55 -1.54731 -0.00371 0.00000 -0.01497 -0.01487 -1.56218 D56 -1.58068 -0.00473 0.00000 -0.02381 -0.02359 -1.60427 D57 0.59921 -0.00218 0.00000 -0.01640 -0.01622 0.58299 D58 2.71035 -0.00412 0.00000 -0.02084 -0.02080 2.68955 D59 2.61358 -0.00769 0.00000 -0.02432 -0.02424 2.58934 D60 -1.48971 -0.00515 0.00000 -0.01690 -0.01688 -1.50659 D61 0.62143 -0.00709 0.00000 -0.02135 -0.02145 0.59998 D62 0.53701 0.01256 0.00000 0.01951 0.01920 0.55621 D63 -1.65508 0.01298 0.00000 0.03360 0.03328 -1.62179 D64 2.44871 0.00103 0.00000 0.00475 0.00458 2.45328 D65 2.51815 0.00026 0.00000 -0.03796 -0.03856 2.47959 D66 0.32606 0.00069 0.00000 -0.02387 -0.02448 0.30158 D67 -1.85334 -0.01126 0.00000 -0.05273 -0.05319 -1.90653 D68 -1.69215 0.01140 0.00000 0.01252 0.01238 -1.67977 D69 2.39895 0.01182 0.00000 0.02660 0.02646 2.42541 D70 0.21955 -0.00013 0.00000 -0.00225 -0.00225 0.21730 D71 0.90423 -0.00104 0.00000 0.01684 0.01706 0.92129 D72 -2.26163 0.00058 0.00000 0.02858 0.02893 -2.23270 D73 -1.25995 0.00785 0.00000 0.03471 0.03443 -1.22551 D74 1.85738 0.00947 0.00000 0.04646 0.04630 1.90368 D75 2.81785 0.00027 0.00000 -0.00998 -0.01019 2.80765 D76 -0.34801 0.00189 0.00000 0.00176 0.00168 -0.34633 D77 -1.26739 -0.00156 0.00000 0.01710 0.01711 -1.25028 D78 1.84220 -0.00396 0.00000 0.02185 0.02185 1.86405 D79 3.13488 0.00172 0.00000 0.00061 0.00067 3.13555 D80 -0.03871 -0.00068 0.00000 0.00536 0.00541 -0.03330 D81 0.98698 -0.00721 0.00000 -0.03168 -0.03206 0.95492 D82 -2.18661 -0.00961 0.00000 -0.02693 -0.02732 -2.21394 D83 0.32461 0.00061 0.00000 0.00130 0.00143 0.32604 D84 -2.84123 0.00320 0.00000 0.01414 0.01385 -2.82738 D85 -0.17197 -0.00132 0.00000 -0.00576 -0.00588 -0.17785 D86 2.93762 -0.00249 0.00000 0.00012 -0.00019 2.93744 Item Value Threshold Converged? Maximum Force 0.081940 0.000450 NO RMS Force 0.018655 0.000300 NO Maximum Displacement 0.160226 0.001800 NO RMS Displacement 0.034674 0.001200 NO Predicted change in Energy=-3.194381D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314160 2.772073 -0.329634 2 6 0 -1.052720 3.139230 -0.963941 3 6 0 -1.597386 4.766805 0.997546 4 6 0 -2.523969 3.566744 0.769851 5 1 0 -2.972073 1.988881 -0.661605 6 1 0 -3.331043 3.356006 1.450295 7 6 0 -0.996748 4.664308 -1.331019 8 1 0 0.058630 4.884202 -1.409585 9 1 0 -1.491067 4.886610 -2.265095 10 6 0 -1.663424 5.548679 -0.257873 11 1 0 -1.185388 6.516241 -0.231595 12 1 0 -2.717315 5.683476 -0.459955 13 1 0 -1.898775 5.307661 1.878507 14 1 0 -0.802180 2.583718 -1.852989 15 6 0 0.685033 4.014100 1.287232 16 1 0 0.834539 4.069593 2.349873 17 6 0 0.533207 2.728983 0.635069 18 1 0 0.292900 1.950474 1.338675 19 6 0 1.895644 4.611277 0.575102 20 6 0 1.785560 2.472697 -0.178957 21 8 0 2.019626 1.463265 -0.871918 22 8 0 2.213475 5.815835 0.545238 23 8 0 2.684411 3.583993 -0.080993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458897 0.000000 3 C 2.500825 2.606356 0.000000 4 C 1.372731 2.313737 1.533149 0.000000 5 H 1.075381 2.258014 3.515594 2.177042 0.000000 6 H 2.131473 3.326603 2.280548 1.076468 2.541262 7 C 2.513743 1.569631 2.406966 2.819700 3.392335 8 H 3.355222 2.116276 2.924115 3.627045 4.257642 9 H 2.982409 2.222270 3.266570 3.466963 3.627863 10 C 2.852744 2.583977 1.480460 2.392660 3.814148 11 H 3.911846 3.458054 2.177397 3.390314 4.886117 12 H 2.942072 3.081893 2.053979 2.455679 3.708854 13 H 3.387866 3.673883 1.076779 2.156566 4.314908 14 H 2.154570 1.077854 3.677468 3.287885 2.545911 15 C 3.626575 2.975393 2.420728 3.281083 4.612364 16 H 4.333315 3.925390 2.868651 3.745517 5.280971 17 C 3.006660 2.289170 2.970443 3.172748 3.810000 18 H 3.202349 2.919910 3.408999 3.297065 3.829183 19 C 4.682272 3.637090 3.521919 4.545542 5.665781 20 C 4.113397 3.019321 4.253400 4.546341 4.806464 21 O 4.559468 3.500948 5.243190 5.269182 5.023700 22 O 5.525338 4.484402 3.978405 5.249022 6.556824 23 O 5.070182 3.865690 4.571223 5.277448 5.905701 6 7 8 9 10 6 H 0.000000 7 C 3.859572 0.000000 8 H 4.690861 1.080902 0.000000 9 H 4.419546 1.079939 1.770160 0.000000 10 C 3.241389 1.542145 2.175647 2.120610 0.000000 11 H 4.173688 2.161938 2.366177 2.623788 1.079530 12 H 3.072919 2.181240 3.040807 2.323190 1.081524 13 H 2.458396 3.395381 3.849975 4.184848 2.162776 14 H 4.231225 2.153872 2.495962 2.438792 3.475216 15 C 4.072903 3.179056 2.902116 4.256256 3.202738 16 H 4.320940 4.154066 3.924175 5.232007 3.902288 17 C 3.998772 3.154639 3.008455 4.142945 3.684184 18 H 3.888565 4.019373 4.026733 4.979015 4.395822 19 C 5.446092 3.464396 2.718104 4.428583 3.773531 20 C 5.441904 3.724466 3.211244 4.573318 4.622054 21 O 6.132275 4.422212 3.979623 5.097568 5.534665 22 O 6.132826 3.892542 3.054935 4.741842 3.968211 23 O 6.211482 4.034920 3.217208 4.888940 4.774405 11 12 13 14 15 11 H 0.000000 12 H 1.758535 0.000000 13 H 2.534190 2.505922 0.000000 14 H 4.270890 3.900869 4.748310 0.000000 15 C 3.473618 4.173182 2.949402 3.757497 0.000000 16 H 4.090253 4.807849 3.037434 4.748760 1.074541 17 C 4.248293 4.527029 3.756362 2.827507 1.449100 18 H 5.049487 5.121696 4.045437 3.433208 2.101183 19 C 3.711119 4.847715 4.072031 4.157508 1.526214 20 C 5.017923 5.537503 5.083749 3.084009 2.395160 21 O 6.017865 6.357554 6.139877 3.190690 3.598586 22 O 3.556164 5.033946 4.352752 5.029139 2.476477 23 O 4.857582 5.807761 5.274113 4.036934 2.460598 16 17 18 19 20 16 H 0.000000 17 C 2.197405 0.000000 18 H 2.409681 1.076516 0.000000 19 C 2.137563 2.324405 3.198704 0.000000 20 C 3.138391 1.515490 2.191794 2.270296 0.000000 21 O 4.310141 2.466271 2.847047 3.466874 1.246569 22 O 2.864878 3.515682 4.388527 1.246141 3.447338 23 O 3.093048 2.423111 3.225395 1.451870 1.432658 21 22 23 21 O 0.000000 22 O 4.581569 0.000000 23 O 2.359023 2.365389 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 2.221033 -1.470264 -0.084063 2 6 0 1.047466 -1.108187 0.703351 3 6 0 1.837286 0.911732 -0.742057 4 6 0 2.549714 -0.433853 -0.922042 5 1 0 2.740533 -2.410246 -0.029309 6 1 0 3.301485 -0.562782 -1.681647 7 6 0 1.254952 0.232682 1.492504 8 1 0 0.253071 0.584853 1.693895 9 1 0 1.790565 0.092057 2.419656 10 6 0 2.049367 1.273510 0.677767 11 1 0 1.741907 2.269900 0.957160 12 1 0 3.113126 1.174522 0.846025 13 1 0 2.215741 1.630542 -1.448837 14 1 0 0.716732 -1.851251 1.410627 15 6 0 -0.542864 0.648334 -1.096219 16 1 0 -0.693093 1.033708 -2.087963 17 6 0 -0.603436 -0.778015 -0.847716 18 1 0 -0.506667 -1.345866 -1.757148 19 6 0 -1.626467 1.196700 -0.171868 20 6 0 -1.871601 -1.057867 -0.066595 21 8 0 -2.265278 -2.174723 0.322745 22 8 0 -1.735244 2.374903 0.219123 23 8 0 -2.570240 0.161812 0.210528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2298850 0.6979809 0.5482149 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.8890244837 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.979099865664E-01 A.U. after 16 cycles Convg = 0.3090D-08 -V/T = 1.0021 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 0.050122848 0.038096437 0.018399198 2 6 -0.024671250 0.024418883 -0.005686191 3 6 -0.044288650 -0.059814064 -0.005395266 4 6 0.045488879 0.028774159 0.007911318 5 1 -0.001846671 -0.013487276 -0.001974533 6 1 -0.006098136 0.001513514 0.014333340 7 6 -0.003005566 -0.033139241 0.046471363 8 1 0.026671241 0.011045684 -0.002410857 9 1 -0.010959030 -0.005003029 -0.025055921 10 6 0.044940216 -0.036948477 -0.009220765 11 1 0.013584653 0.023309091 0.003926103 12 1 -0.028445625 0.008209926 -0.011253514 13 1 0.015365418 0.006284211 0.022671354 14 1 0.018693287 -0.018781938 -0.004924831 15 6 -0.005050144 -0.014609580 -0.050286119 16 1 -0.018095587 0.009758114 0.017860230 17 6 0.003056850 0.033486041 -0.018677360 18 1 -0.021550636 -0.021691599 -0.005477245 19 6 -0.002515054 0.044750843 0.003171805 20 6 -0.012975924 -0.023001434 -0.022389861 21 8 0.007815855 0.053376002 0.028831487 22 8 0.003118897 -0.062317165 -0.008314475 23 8 -0.049355871 0.005770897 0.007490740 ------------------------------------------------------------------- Cartesian Forces: Max 0.062317165 RMS 0.025682997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059242929 RMS 0.014940634 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06626 -0.00934 0.00187 0.00274 0.00622 Eigenvalues --- 0.00797 0.00962 0.01194 0.01437 0.01696 Eigenvalues --- 0.01891 0.02067 0.02467 0.02596 0.02817 Eigenvalues --- 0.02918 0.03039 0.03179 0.03396 0.03660 Eigenvalues --- 0.03757 0.03850 0.04044 0.04260 0.04492 Eigenvalues --- 0.04902 0.05953 0.06564 0.06745 0.07121 Eigenvalues --- 0.08178 0.08924 0.09587 0.09704 0.10325 Eigenvalues --- 0.11580 0.12982 0.14942 0.16050 0.18753 Eigenvalues --- 0.19733 0.20534 0.24102 0.27713 0.30813 Eigenvalues --- 0.31246 0.33681 0.35018 0.39118 0.39794 Eigenvalues --- 0.39889 0.40141 0.40201 0.40550 0.40646 Eigenvalues --- 0.41614 0.42583 0.44345 0.47872 0.49378 Eigenvalues --- 0.65483 0.94429 0.95160 Eigenvectors required to have negative eigenvalues: R10 R6 R7 R18 D67 1 -0.67660 -0.56649 0.14671 0.11941 0.11452 D30 D74 R1 D65 D4 1 0.09418 -0.08935 0.08639 0.08516 -0.08058 RFO step: Lambda0=1.620814876D-02 Lambda=-1.13253044D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.04060487 RMS(Int)= 0.00101030 Iteration 2 RMS(Cart)= 0.00113131 RMS(Int)= 0.00047533 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00047533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75692 -0.02913 0.00000 -0.03157 -0.03137 2.72555 R2 2.59408 0.00575 0.00000 0.01663 0.01688 2.61096 R3 2.03217 0.01156 0.00000 0.00952 0.00952 2.04170 R4 2.96617 -0.03413 0.00000 -0.03248 -0.03309 2.93309 R5 2.03685 0.01809 0.00000 0.01383 0.01383 2.05068 R6 4.32590 -0.05693 0.00000 -0.13793 -0.13805 4.18785 R7 2.89723 -0.05797 0.00000 -0.10209 -0.10199 2.79525 R8 2.79766 0.00975 0.00000 0.00196 0.00281 2.80047 R9 2.03482 0.01740 0.00000 0.01125 0.01125 2.04607 R10 4.57451 -0.05248 0.00000 0.17172 0.17141 4.74592 R11 2.03423 0.01334 0.00000 0.01080 0.01080 2.04503 R12 2.04261 0.02846 0.00000 0.01909 0.01909 2.06170 R13 2.04079 0.02566 0.00000 0.01722 0.01722 2.05801 R14 2.91423 -0.00443 0.00000 -0.00438 -0.00419 2.91004 R15 2.04002 0.02700 0.00000 0.01651 0.01651 2.05653 R16 2.04378 0.03084 0.00000 0.02003 0.02003 2.06382 R17 2.03059 0.01565 0.00000 0.00751 0.00751 2.03810 R18 2.73840 -0.01430 0.00000 -0.02847 -0.02877 2.70963 R19 2.88413 -0.01991 0.00000 -0.02086 -0.02090 2.86322 R20 2.03432 0.01692 0.00000 0.01114 0.01114 2.04546 R21 2.86386 -0.02488 0.00000 -0.00619 -0.00623 2.85763 R22 2.35487 -0.05924 0.00000 -0.01813 -0.01813 2.33674 R23 2.74364 -0.04060 0.00000 -0.01769 -0.01759 2.72605 R24 2.35567 -0.05778 0.00000 -0.01763 -0.01763 2.33805 R25 2.70733 -0.03276 0.00000 -0.02212 -0.02207 2.68526 A1 1.91209 0.01198 0.00000 0.02289 0.02311 1.93520 A2 2.18715 -0.00911 0.00000 -0.01032 -0.01044 2.17670 A3 2.18383 -0.00289 0.00000 -0.01267 -0.01278 2.17105 A4 1.95739 0.01020 0.00000 0.01783 0.01686 1.97425 A5 2.01518 0.01171 0.00000 0.01023 0.00982 2.02500 A6 1.82371 -0.01900 0.00000 -0.01152 -0.01073 1.81298 A7 1.87504 0.00044 0.00000 0.00660 0.00688 1.88192 A8 1.88891 -0.00157 0.00000 -0.00211 -0.00218 1.88673 A9 1.89943 -0.00327 0.00000 -0.02383 -0.02408 1.87536 A10 1.83433 0.01272 0.00000 0.04535 0.04347 1.87780 A11 1.92358 0.00152 0.00000 0.02611 0.02485 1.94843 A12 1.92220 -0.00568 0.00000 -0.03481 -0.03442 1.88778 A13 1.99986 0.01057 0.00000 0.02638 0.02434 2.02420 A14 1.88363 -0.01668 0.00000 -0.06781 -0.06708 1.81655 A15 1.89883 -0.00292 0.00000 0.00137 0.00194 1.90077 A16 2.07112 -0.00443 0.00000 -0.00295 -0.00292 2.06819 A17 2.10313 0.00983 0.00000 -0.00035 -0.00038 2.10275 A18 2.10886 -0.00540 0.00000 0.00339 0.00337 2.11223 A19 1.82294 0.00061 0.00000 0.00293 0.00342 1.82635 A20 1.96704 -0.00361 0.00000 -0.00578 -0.00570 1.96135 A21 1.95955 -0.00069 0.00000 0.00195 0.00094 1.96049 A22 1.92003 -0.00015 0.00000 -0.00105 -0.00121 1.91882 A23 1.93479 0.00108 0.00000 0.00227 0.00246 1.93725 A24 1.86081 0.00268 0.00000 -0.00026 0.00011 1.86092 A25 1.84206 0.00275 0.00000 0.01343 0.01424 1.85630 A26 2.01857 0.00043 0.00000 -0.00065 -0.00116 2.01741 A27 1.84184 -0.00050 0.00000 -0.00597 -0.00595 1.83589 A28 1.91718 -0.00025 0.00000 -0.00097 -0.00108 1.91610 A29 1.94197 -0.00249 0.00000 -0.00568 -0.00605 1.93592 A30 1.90111 -0.00006 0.00000 -0.00042 -0.00031 1.90080 A31 1.80644 -0.01105 0.00000 -0.03703 -0.03631 1.77014 A32 1.69422 0.00024 0.00000 -0.03585 -0.03614 1.65808 A33 2.17778 0.00009 0.00000 0.01597 0.01601 2.19378 A34 2.10069 0.00309 0.00000 0.02120 0.01984 2.12053 A35 1.90801 0.00681 0.00000 0.02259 0.02197 1.92998 A36 1.79273 0.00088 0.00000 0.01286 0.01298 1.80571 A37 1.80084 0.00197 0.00000 0.03283 0.03271 1.83355 A38 2.01695 -0.00393 0.00000 -0.04020 -0.04067 1.97627 A39 1.80042 -0.00994 0.00000 -0.02204 -0.02187 1.77855 A40 1.95043 0.00451 0.00000 0.01987 0.02039 1.97082 A41 1.88087 -0.00259 0.00000 -0.00382 -0.00379 1.87708 A42 1.99681 0.00846 0.00000 0.01364 0.01278 2.00958 A43 2.20398 0.02881 0.00000 0.04085 0.04087 2.24485 A44 1.94436 -0.00789 0.00000 -0.01363 -0.01373 1.93063 A45 2.13478 -0.02089 0.00000 -0.02709 -0.02707 2.10770 A46 2.20272 0.02646 0.00000 0.02892 0.02897 2.23169 A47 1.92896 -0.00594 0.00000 -0.00812 -0.00823 1.92073 A48 2.15117 -0.02057 0.00000 -0.02069 -0.02064 2.13052 A49 1.81202 0.01572 0.00000 0.01257 0.01258 1.82460 D1 -0.96650 0.00913 0.00000 0.02885 0.02934 -0.93715 D2 -3.12213 -0.00946 0.00000 -0.00339 -0.00310 -3.12523 D3 1.07555 0.00115 0.00000 0.02844 0.02870 1.10425 D4 2.19106 0.01052 0.00000 0.03566 0.03590 2.22696 D5 0.03542 -0.00807 0.00000 0.00342 0.00345 0.03888 D6 -2.05008 0.00255 0.00000 0.03525 0.03525 -2.01482 D7 0.16533 -0.00151 0.00000 0.00847 0.00833 0.17366 D8 -2.98896 -0.00175 0.00000 0.01682 0.01671 -2.97225 D9 -2.99219 -0.00297 0.00000 0.00171 0.00183 -2.99036 D10 0.13671 -0.00322 0.00000 0.01005 0.01021 0.14691 D11 2.76172 -0.01672 0.00000 -0.03405 -0.03389 2.72784 D12 -1.43765 -0.01843 0.00000 -0.03656 -0.03624 -1.47389 D13 0.66409 -0.01804 0.00000 -0.03966 -0.03951 0.62458 D14 -1.28914 0.00607 0.00000 -0.00303 -0.00303 -1.29217 D15 0.79467 0.00436 0.00000 -0.00555 -0.00539 0.78928 D16 2.89641 0.00475 0.00000 -0.00864 -0.00866 2.88775 D17 0.75915 0.00164 0.00000 -0.02864 -0.02881 0.73034 D18 2.84297 -0.00008 0.00000 -0.03115 -0.03117 2.81180 D19 -1.33848 0.00032 0.00000 -0.03425 -0.03444 -1.37292 D20 -1.63561 0.00209 0.00000 -0.02175 -0.02141 -1.65701 D21 0.49842 0.00686 0.00000 0.00325 0.00292 0.50134 D22 2.69069 0.00766 0.00000 -0.02135 -0.02057 2.67012 D23 0.45314 0.00315 0.00000 -0.00816 -0.00858 0.44456 D24 2.58717 0.00793 0.00000 0.01684 0.01575 2.60291 D25 -1.50375 0.00873 0.00000 -0.00776 -0.00774 -1.51149 D26 2.48570 0.00106 0.00000 -0.01430 -0.01435 2.47135 D27 -1.66347 0.00584 0.00000 0.01070 0.00998 -1.65348 D28 0.52880 0.00664 0.00000 -0.01389 -0.01351 0.51530 D29 0.95168 -0.01594 0.00000 -0.04931 -0.04980 0.90188 D30 -2.17717 -0.01581 0.00000 -0.05766 -0.05819 -2.23537 D31 3.11507 0.00567 0.00000 0.02595 0.02648 3.14155 D32 -0.01378 0.00580 0.00000 0.01760 0.01808 0.00430 D33 -1.07296 -0.00061 0.00000 0.02209 0.02224 -1.05072 D34 2.08137 -0.00048 0.00000 0.01374 0.01384 2.09522 D35 -1.17251 0.00937 0.00000 0.03644 0.03759 -1.13493 D36 2.98774 0.00740 0.00000 0.02821 0.02913 3.01687 D37 0.88534 0.00758 0.00000 0.03344 0.03448 0.91982 D38 2.99657 -0.00765 0.00000 -0.04340 -0.04368 2.95289 D39 0.87364 -0.00962 0.00000 -0.05163 -0.05214 0.82150 D40 -1.22876 -0.00944 0.00000 -0.04640 -0.04679 -1.27555 D41 0.87852 0.00137 0.00000 -0.01281 -0.01290 0.86562 D42 -1.24441 -0.00060 0.00000 -0.02104 -0.02136 -1.26577 D43 2.93637 -0.00042 0.00000 -0.01581 -0.01600 2.92036 D44 -1.78159 0.00346 0.00000 0.00305 0.00331 -1.77827 D45 0.37586 0.00346 0.00000 0.00109 0.00230 0.37816 D46 2.31085 0.00482 0.00000 -0.00444 -0.00371 2.30713 D47 2.50815 0.00046 0.00000 0.00451 0.00332 2.51147 D48 -1.61759 0.00047 0.00000 0.00255 0.00230 -1.61529 D49 0.31739 0.00182 0.00000 -0.00297 -0.00371 0.31369 D50 0.32847 -0.00001 0.00000 0.01460 0.01388 0.34235 D51 2.48592 -0.00001 0.00000 0.01264 0.01287 2.49879 D52 -1.86228 0.00134 0.00000 0.00712 0.00686 -1.85543 D53 0.42719 -0.00366 0.00000 -0.01944 -0.01905 0.40814 D54 2.61444 -0.00153 0.00000 -0.01223 -0.01192 2.60252 D55 -1.56218 -0.00340 0.00000 -0.01710 -0.01693 -1.57911 D56 -1.60427 -0.00470 0.00000 -0.02579 -0.02552 -1.62979 D57 0.58299 -0.00257 0.00000 -0.01858 -0.01839 0.56460 D58 2.68955 -0.00444 0.00000 -0.02345 -0.02340 2.66614 D59 2.58934 -0.00676 0.00000 -0.02563 -0.02551 2.56383 D60 -1.50659 -0.00463 0.00000 -0.01842 -0.01838 -1.52497 D61 0.59998 -0.00650 0.00000 -0.02329 -0.02340 0.57658 D62 0.55621 0.01111 0.00000 0.01962 0.01944 0.57565 D63 -1.62179 0.01206 0.00000 0.03598 0.03562 -1.58618 D64 2.45328 0.00000 0.00000 0.00753 0.00739 2.46067 D65 2.47959 -0.00102 0.00000 -0.04183 -0.04231 2.43727 D66 0.30158 -0.00007 0.00000 -0.02546 -0.02614 0.27545 D67 -1.90653 -0.01213 0.00000 -0.05392 -0.05436 -1.96089 D68 -1.67977 0.01062 0.00000 0.01186 0.01183 -1.66794 D69 2.42541 0.01158 0.00000 0.02823 0.02801 2.45341 D70 0.21730 -0.00049 0.00000 -0.00023 -0.00022 0.21708 D71 0.92129 -0.00110 0.00000 0.01789 0.01810 0.93939 D72 -2.23270 0.00086 0.00000 0.02988 0.03019 -2.20250 D73 -1.22551 0.00816 0.00000 0.03556 0.03527 -1.19024 D74 1.90368 0.01012 0.00000 0.04754 0.04736 1.95105 D75 2.80765 -0.00003 0.00000 -0.01107 -0.01126 2.79639 D76 -0.34633 0.00193 0.00000 0.00092 0.00083 -0.34550 D77 -1.25028 -0.00104 0.00000 0.02443 0.02446 -1.22582 D78 1.86405 -0.00311 0.00000 0.02840 0.02840 1.89245 D79 3.13555 0.00184 0.00000 -0.00140 -0.00129 3.13426 D80 -0.03330 -0.00023 0.00000 0.00257 0.00264 -0.03066 D81 0.95492 -0.00802 0.00000 -0.03405 -0.03446 0.92046 D82 -2.21394 -0.01010 0.00000 -0.03007 -0.03052 -2.24446 D83 0.32604 0.00024 0.00000 0.00041 0.00054 0.32658 D84 -2.82738 0.00252 0.00000 0.01240 0.01209 -2.81528 D85 -0.17785 -0.00116 0.00000 -0.00327 -0.00340 -0.18125 D86 2.93744 -0.00230 0.00000 0.00148 0.00118 2.93862 Item Value Threshold Converged? Maximum Force 0.059243 0.000450 NO RMS Force 0.014941 0.000300 NO Maximum Displacement 0.155039 0.001800 NO RMS Displacement 0.040735 0.001200 NO Predicted change in Energy=-3.057193D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266084 2.773232 -0.300656 2 6 0 -1.026460 3.149384 -0.934744 3 6 0 -1.679429 4.773551 1.003880 4 6 0 -2.523562 3.577326 0.793020 5 1 0 -2.899023 1.958600 -0.621704 6 1 0 -3.328383 3.335432 1.474832 7 6 0 -0.963417 4.655619 -1.304021 8 1 0 0.102466 4.883067 -1.353493 9 1 0 -1.433280 4.867301 -2.263423 10 6 0 -1.669286 5.543380 -0.262385 11 1 0 -1.183132 6.515980 -0.217294 12 1 0 -2.721204 5.685113 -0.519514 13 1 0 -1.976878 5.321020 1.889380 14 1 0 -0.750320 2.579463 -1.815959 15 6 0 0.699099 4.014997 1.276829 16 1 0 0.821929 4.077946 2.346475 17 6 0 0.505310 2.756378 0.617799 18 1 0 0.228726 1.962020 1.299054 19 6 0 1.901577 4.603246 0.567114 20 6 0 1.735388 2.485748 -0.219100 21 8 0 1.966491 1.502565 -0.933736 22 8 0 2.269563 5.782855 0.520622 23 8 0 2.646689 3.570628 -0.110745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442299 0.000000 3 C 2.459116 2.612001 0.000000 4 C 1.381662 2.325858 1.479181 0.000000 5 H 1.080420 2.241083 3.471869 2.182358 0.000000 6 H 2.144039 3.337592 2.238086 1.082181 2.544696 7 C 2.499413 1.552122 2.419295 2.827428 3.389105 8 H 3.342140 2.110801 2.957085 3.634350 4.254051 9 H 2.988501 2.209554 3.277903 3.492076 3.647490 10 C 2.833964 2.568367 1.481947 2.389359 3.806837 11 H 3.897165 3.445758 2.184865 3.384254 4.886464 12 H 2.955348 3.078066 2.058390 2.490898 3.732152 13 H 3.372110 3.687136 1.082732 2.131042 4.296715 14 H 2.152029 1.085175 3.691715 3.308608 2.535476 15 C 3.580887 2.935625 2.511434 3.288035 4.558473 16 H 4.271465 3.878810 2.922879 3.722386 5.210298 17 C 2.919669 2.216115 2.998522 3.143044 3.709758 18 H 3.072656 2.824036 3.410702 3.231156 3.670441 19 C 4.633721 3.597595 3.611561 4.548120 5.608315 20 C 4.012615 2.929226 4.288438 4.511606 4.681639 21 O 4.464311 3.416104 5.267489 5.238979 4.896791 22 O 5.504945 4.462849 4.104482 5.283238 6.530246 23 O 4.980687 3.787934 4.626522 5.248650 5.797813 6 7 8 9 10 6 H 0.000000 7 C 3.880461 0.000000 8 H 4.708006 1.091003 0.000000 9 H 4.462352 1.089051 1.785143 0.000000 10 C 3.262753 1.539927 2.183033 2.125308 0.000000 11 H 4.193003 2.165685 2.368568 2.639576 1.088269 12 H 3.141191 2.182916 3.051542 2.317063 1.092124 13 H 2.437412 3.415798 3.877074 4.212735 2.184983 14 H 4.248200 2.148934 2.499542 2.429169 3.470288 15 C 4.089209 3.136103 2.833392 4.219815 3.211600 16 H 4.305367 4.104546 3.854298 5.192322 3.893559 17 C 3.970770 3.075333 2.927642 4.063935 3.642935 18 H 3.817091 3.930990 3.947716 4.888165 4.343579 19 C 5.457452 3.422292 2.646476 4.382115 3.784571 20 C 5.406769 3.628904 3.114550 4.459989 4.576329 21 O 6.098876 4.320095 3.883115 4.964671 5.477022 22 O 6.183639 3.879709 3.003038 4.722308 4.023055 23 O 6.186344 3.953983 3.120896 4.791819 4.747881 11 12 13 14 15 11 H 0.000000 12 H 1.774075 0.000000 13 H 2.548733 2.547421 0.000000 14 H 4.270740 3.900027 4.769709 0.000000 15 C 3.468445 4.208872 3.040028 3.704985 0.000000 16 H 4.066595 4.832253 3.096368 4.695027 1.078515 17 C 4.205095 4.503484 3.788874 2.744282 1.433875 18 H 5.003119 5.086324 4.061533 3.323112 2.106291 19 C 3.713392 4.870451 4.160048 4.099670 1.515151 20 C 4.975995 5.494305 5.124976 2.955924 2.377036 21 O 5.963870 6.296012 6.172580 3.052718 3.578435 22 O 3.605980 5.098940 4.485427 4.984077 2.482645 23 O 4.832595 5.783806 5.333080 3.928083 2.432269 16 17 18 19 20 16 H 0.000000 17 C 2.198889 0.000000 18 H 2.434363 1.082410 0.000000 19 C 2.146556 2.315826 3.210956 0.000000 20 C 3.154628 1.512195 2.202071 2.264850 0.000000 21 O 4.324627 2.472723 2.866406 3.445430 1.237240 22 O 2.887230 3.504511 4.401108 1.236549 3.421030 23 O 3.102427 2.404014 3.228266 1.442561 1.420976 21 22 23 21 O 0.000000 22 O 4.530772 0.000000 23 O 2.327417 2.331265 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 2.170960 -1.450815 -0.084772 2 6 0 1.005617 -1.089561 0.684447 3 6 0 1.927792 0.913604 -0.715366 4 6 0 2.563451 -0.408811 -0.902800 5 1 0 2.660023 -2.413406 -0.045502 6 1 0 3.322132 -0.560726 -1.659399 7 6 0 1.187568 0.228488 1.483651 8 1 0 0.172980 0.596373 1.643522 9 1 0 1.679666 0.067804 2.441801 10 6 0 2.035758 1.262884 0.720779 11 1 0 1.715605 2.268816 0.985225 12 1 0 3.095044 1.153471 0.963013 13 1 0 2.316405 1.645695 -1.412023 14 1 0 0.634378 -1.844882 1.369483 15 6 0 -0.541030 0.656719 -1.097765 16 1 0 -0.645145 1.053929 -2.095051 17 6 0 -0.559977 -0.755097 -0.847941 18 1 0 -0.412809 -1.343797 -1.744259 19 6 0 -1.635500 1.189259 -0.195423 20 6 0 -1.823022 -1.064662 -0.076176 21 8 0 -2.216404 -2.166564 0.326099 22 8 0 -1.805785 2.344130 0.212414 23 8 0 -2.543809 0.133019 0.179163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2480890 0.7049237 0.5549882 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.7042656263 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.676510057613E-01 A.U. after 16 cycles Convg = 0.2747D-08 -V/T = 1.0015 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 0.039741688 0.030108954 0.013444972 2 6 -0.024440615 0.016945379 -0.013332072 3 6 -0.046501343 -0.041309295 -0.004939965 4 6 0.033379861 0.021554891 0.008090007 5 1 0.000058626 -0.011924457 0.000299009 6 1 -0.003553548 -0.000871734 0.011898363 7 6 -0.000446632 -0.023931446 0.039468491 8 1 0.019743414 0.010270507 -0.001590429 9 1 -0.007000033 -0.005277122 -0.019709916 10 6 0.040680492 -0.029748041 -0.006238797 11 1 0.010129556 0.017257186 0.004351061 12 1 -0.020411304 0.007399613 -0.010237353 13 1 0.016242353 0.006386910 0.017930322 14 1 0.016011003 -0.015843728 -0.001711805 15 6 0.003265422 -0.016468382 -0.038409616 16 1 -0.019519728 0.010714301 0.013426616 17 6 0.005008535 0.023657079 -0.007581572 18 1 -0.020355026 -0.017018405 -0.008021749 19 6 -0.003577496 0.033495676 0.002881501 20 6 -0.013291345 -0.014701986 -0.018257683 21 8 0.007982239 0.036273795 0.020664320 22 8 0.002847836 -0.043264635 -0.005790264 23 8 -0.035993955 0.006294941 0.003366561 ------------------------------------------------------------------- Cartesian Forces: Max 0.046501343 RMS 0.020197483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044835162 RMS 0.011477793 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07267 -0.00787 0.00186 0.00274 0.00623 Eigenvalues --- 0.00802 0.00962 0.01196 0.01441 0.01702 Eigenvalues --- 0.01891 0.02067 0.02474 0.02583 0.02824 Eigenvalues --- 0.02916 0.03030 0.03252 0.03391 0.03656 Eigenvalues --- 0.03755 0.03847 0.04035 0.04254 0.04495 Eigenvalues --- 0.04897 0.05959 0.06609 0.06767 0.07132 Eigenvalues --- 0.08212 0.09005 0.09553 0.09714 0.10316 Eigenvalues --- 0.11603 0.12967 0.14937 0.16043 0.19026 Eigenvalues --- 0.19741 0.20636 0.24594 0.27716 0.30809 Eigenvalues --- 0.31239 0.33677 0.34998 0.39109 0.39801 Eigenvalues --- 0.39889 0.40141 0.40196 0.40549 0.40645 Eigenvalues --- 0.41616 0.42605 0.44341 0.47876 0.49365 Eigenvalues --- 0.65575 0.94430 0.95263 Eigenvectors required to have negative eigenvalues: R10 R6 R7 D67 R18 1 0.70434 0.50808 -0.12995 -0.12322 -0.11833 D30 D65 D74 R1 D29 1 -0.10521 -0.09733 0.09635 -0.08506 -0.08498 RFO step: Lambda0=5.774810385D-03 Lambda=-8.56917173D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.04600840 RMS(Int)= 0.00120000 Iteration 2 RMS(Cart)= 0.00138957 RMS(Int)= 0.00062702 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00062702 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72555 -0.02229 0.00000 -0.04510 -0.04397 2.68158 R2 2.61096 0.00763 0.00000 0.02014 0.02057 2.63153 R3 2.04170 0.00887 0.00000 0.00963 0.00963 2.05132 R4 2.93309 -0.02493 0.00000 -0.05047 -0.05023 2.88286 R5 2.05068 0.01379 0.00000 0.01072 0.01072 2.06140 R6 4.18785 -0.04484 0.00000 0.15603 0.15612 4.34397 R7 2.79525 -0.04102 0.00000 -0.10188 -0.10250 2.69274 R8 2.80047 0.00803 0.00000 0.01088 0.01088 2.81136 R9 2.04607 0.01343 0.00000 0.01322 0.01322 2.05928 R10 4.74592 -0.03940 0.00000 -0.11738 -0.11788 4.62804 R11 2.04503 0.01033 0.00000 0.01108 0.01108 2.05611 R12 2.06170 0.02150 0.00000 0.01922 0.01922 2.08092 R13 2.05801 0.01936 0.00000 0.01757 0.01757 2.07558 R14 2.91004 -0.00319 0.00000 -0.00799 -0.00808 2.90196 R15 2.05653 0.02013 0.00000 0.01553 0.01553 2.07206 R16 2.06382 0.02303 0.00000 0.01756 0.01756 2.08137 R17 2.03810 0.01172 0.00000 0.00905 0.00905 2.04714 R18 2.70963 -0.00952 0.00000 -0.02782 -0.02796 2.68167 R19 2.86322 -0.01400 0.00000 -0.00897 -0.00928 2.85394 R20 2.04546 0.01264 0.00000 0.00714 0.00714 2.05260 R21 2.85763 -0.01766 0.00000 -0.02651 -0.02605 2.83158 R22 2.33674 -0.04021 0.00000 -0.01443 -0.01443 2.32231 R23 2.72605 -0.02913 0.00000 -0.03062 -0.03106 2.69498 R24 2.33805 -0.03927 0.00000 -0.01478 -0.01478 2.32327 R25 2.68526 -0.02278 0.00000 -0.00615 -0.00609 2.67916 A1 1.93520 0.01008 0.00000 0.02316 0.02386 1.95906 A2 2.17670 -0.00729 0.00000 -0.00768 -0.00816 2.16854 A3 2.17105 -0.00282 0.00000 -0.01591 -0.01631 2.15473 A4 1.97425 0.00943 0.00000 0.04065 0.03758 2.01183 A5 2.02500 0.00885 0.00000 0.03290 0.03019 2.05519 A6 1.81298 -0.01573 0.00000 -0.07263 -0.07152 1.74146 A7 1.88192 0.00160 0.00000 0.02878 0.02716 1.90908 A8 1.88673 -0.00306 0.00000 -0.03623 -0.03562 1.85110 A9 1.87536 -0.00323 0.00000 -0.00568 -0.00513 1.87023 A10 1.87780 0.01151 0.00000 0.03949 0.03814 1.91594 A11 1.94843 0.00187 0.00000 0.01772 0.01787 1.96630 A12 1.88778 -0.00585 0.00000 -0.01071 -0.01052 1.87726 A13 2.02420 0.00792 0.00000 0.00018 -0.00108 2.02312 A14 1.81655 -0.01519 0.00000 -0.02440 -0.02351 1.79304 A15 1.90077 -0.00233 0.00000 -0.02624 -0.02671 1.87406 A16 2.06819 -0.00424 0.00000 0.00118 0.00005 2.06824 A17 2.10275 0.00723 0.00000 -0.00794 -0.00739 2.09536 A18 2.11223 -0.00299 0.00000 0.00680 0.00735 2.11958 A19 1.82635 0.00134 0.00000 0.01410 0.01428 1.84063 A20 1.96135 -0.00347 0.00000 -0.01104 -0.01096 1.95038 A21 1.96049 -0.00033 0.00000 -0.00245 -0.00284 1.95764 A22 1.91882 -0.00042 0.00000 -0.00684 -0.00686 1.91195 A23 1.93725 0.00027 0.00000 -0.00203 -0.00196 1.93529 A24 1.86092 0.00250 0.00000 0.00766 0.00777 1.86870 A25 1.85630 0.00317 0.00000 0.01660 0.01636 1.87266 A26 2.01741 -0.00043 0.00000 -0.01098 -0.01103 2.00638 A27 1.83589 -0.00028 0.00000 0.00267 0.00284 1.83873 A28 1.91610 0.00017 0.00000 0.00322 0.00370 1.91980 A29 1.93592 -0.00266 0.00000 -0.01071 -0.01107 1.92485 A30 1.90080 -0.00013 0.00000 -0.00126 -0.00132 1.89948 A31 1.77014 -0.01035 0.00000 -0.04013 -0.04015 1.72999 A32 1.65808 0.00032 0.00000 0.03344 0.03329 1.69137 A33 2.19378 -0.00051 0.00000 -0.03675 -0.03726 2.15652 A34 2.12053 0.00283 0.00000 0.01111 0.01103 2.13156 A35 1.92998 0.00630 0.00000 0.02538 0.02386 1.95385 A36 1.80571 0.00099 0.00000 0.00574 0.00674 1.81246 A37 1.83355 0.00177 0.00000 -0.03640 -0.03674 1.79681 A38 1.97627 -0.00445 0.00000 -0.00579 -0.00508 1.97119 A39 1.77855 -0.00924 0.00000 -0.04372 -0.04364 1.73492 A40 1.97082 0.00484 0.00000 0.03148 0.03061 2.00143 A41 1.87708 -0.00182 0.00000 0.00819 0.00683 1.88391 A42 2.00958 0.00728 0.00000 0.03406 0.03294 2.04253 A43 2.24485 0.02295 0.00000 0.03324 0.03342 2.27827 A44 1.93063 -0.00620 0.00000 -0.00916 -0.00958 1.92105 A45 2.10770 -0.01674 0.00000 -0.02408 -0.02389 2.08381 A46 2.23169 0.02121 0.00000 0.04264 0.04228 2.27397 A47 1.92073 -0.00485 0.00000 -0.01186 -0.01117 1.90957 A48 2.13052 -0.01638 0.00000 -0.03095 -0.03131 2.09921 A49 1.82460 0.01221 0.00000 0.01325 0.01303 1.83764 D1 -0.93715 0.01011 0.00000 0.05637 0.05776 -0.87940 D2 -3.12523 -0.00836 0.00000 -0.04957 -0.04989 3.10807 D3 1.10425 0.00161 0.00000 -0.01071 -0.01028 1.09397 D4 2.22696 0.01164 0.00000 0.07687 0.07821 2.30517 D5 0.03888 -0.00683 0.00000 -0.02907 -0.02943 0.00945 D6 -2.01482 0.00313 0.00000 0.00979 0.01017 -2.00465 D7 0.17366 -0.00095 0.00000 -0.00770 -0.00697 0.16669 D8 -2.97225 -0.00072 0.00000 0.00110 0.00146 -2.97079 D9 -2.99036 -0.00254 0.00000 -0.02800 -0.02712 -3.01748 D10 0.14691 -0.00232 0.00000 -0.01920 -0.01868 0.12823 D11 2.72784 -0.01492 0.00000 -0.06658 -0.06708 2.66076 D12 -1.47389 -0.01643 0.00000 -0.07195 -0.07243 -1.54632 D13 0.62458 -0.01591 0.00000 -0.07168 -0.07218 0.55240 D14 -1.29217 0.00548 0.00000 0.03230 0.03281 -1.25936 D15 0.78928 0.00397 0.00000 0.02693 0.02746 0.81674 D16 2.88775 0.00449 0.00000 0.02721 0.02771 2.91546 D17 0.73034 0.00094 0.00000 0.02190 0.02191 0.75225 D18 2.81180 -0.00057 0.00000 0.01653 0.01656 2.82836 D19 -1.37292 -0.00005 0.00000 0.01680 0.01681 -1.35611 D20 -1.65701 0.00089 0.00000 0.01377 0.01360 -1.64341 D21 0.50134 0.00545 0.00000 0.02420 0.02340 0.52474 D22 2.67012 0.00575 0.00000 0.03353 0.03225 2.70237 D23 0.44456 0.00208 0.00000 0.00536 0.00685 0.45141 D24 2.60291 0.00664 0.00000 0.01580 0.01665 2.61956 D25 -1.51149 0.00694 0.00000 0.02513 0.02550 -1.48599 D26 2.47135 0.00071 0.00000 0.01759 0.01796 2.48931 D27 -1.65348 0.00527 0.00000 0.02802 0.02776 -1.62573 D28 0.51530 0.00557 0.00000 0.03735 0.03661 0.55191 D29 0.90188 -0.01523 0.00000 -0.05523 -0.05533 0.84655 D30 -2.23537 -0.01549 0.00000 -0.06404 -0.06385 -2.29921 D31 3.14155 0.00504 0.00000 -0.01242 -0.01212 3.12943 D32 0.00430 0.00479 0.00000 -0.02123 -0.02064 -0.01634 D33 -1.05072 -0.00047 0.00000 -0.04099 -0.04120 -1.09192 D34 2.09522 -0.00072 0.00000 -0.04980 -0.04972 2.04550 D35 -1.13493 0.01029 0.00000 0.03636 0.03716 -1.09776 D36 3.01687 0.00797 0.00000 0.02690 0.02737 3.04425 D37 0.91982 0.00859 0.00000 0.03308 0.03351 0.95333 D38 2.95289 -0.00763 0.00000 -0.02021 -0.01969 2.93320 D39 0.82150 -0.00994 0.00000 -0.02968 -0.02948 0.79202 D40 -1.27555 -0.00933 0.00000 -0.02349 -0.02334 -1.29889 D41 0.86562 0.00148 0.00000 0.02957 0.02979 0.89541 D42 -1.26577 -0.00083 0.00000 0.02011 0.02000 -1.24576 D43 2.92036 -0.00022 0.00000 0.02629 0.02614 2.94650 D44 -1.77827 0.00288 0.00000 -0.01176 -0.01164 -1.78991 D45 0.37816 0.00348 0.00000 0.00035 -0.00043 0.37773 D46 2.30713 0.00482 0.00000 0.02115 0.02004 2.32717 D47 2.51147 -0.00052 0.00000 -0.04049 -0.03938 2.47208 D48 -1.61529 0.00007 0.00000 -0.02839 -0.02818 -1.64346 D49 0.31369 0.00142 0.00000 -0.00758 -0.00770 0.30598 D50 0.34235 0.00024 0.00000 -0.01233 -0.01176 0.33060 D51 2.49879 0.00083 0.00000 -0.00022 -0.00055 2.49824 D52 -1.85543 0.00218 0.00000 0.02058 0.01992 -1.83550 D53 0.40814 -0.00280 0.00000 0.00626 0.00621 0.41434 D54 2.60252 -0.00115 0.00000 0.00560 0.00574 2.60827 D55 -1.57911 -0.00290 0.00000 -0.00073 -0.00057 -1.57968 D56 -1.62979 -0.00444 0.00000 -0.00854 -0.00862 -1.63841 D57 0.56460 -0.00279 0.00000 -0.00920 -0.00908 0.55551 D58 2.66614 -0.00454 0.00000 -0.01553 -0.01539 2.65075 D59 2.56383 -0.00562 0.00000 -0.00381 -0.00395 2.55988 D60 -1.52497 -0.00397 0.00000 -0.00447 -0.00442 -1.52939 D61 0.57658 -0.00573 0.00000 -0.01080 -0.01073 0.56586 D62 0.57565 0.00933 0.00000 0.01699 0.01670 0.59235 D63 -1.58618 0.01070 0.00000 0.03017 0.03042 -1.55575 D64 2.46067 -0.00095 0.00000 -0.04400 -0.04416 2.41652 D65 2.43727 -0.00214 0.00000 -0.00603 -0.00628 2.43099 D66 0.27545 -0.00077 0.00000 0.00716 0.00744 0.28288 D67 -1.96089 -0.01243 0.00000 -0.06702 -0.06714 -2.02803 D68 -1.66794 0.00945 0.00000 0.04207 0.04177 -1.62617 D69 2.45341 0.01083 0.00000 0.05525 0.05550 2.50891 D70 0.21708 -0.00083 0.00000 -0.01892 -0.01909 0.19799 D71 0.93939 -0.00115 0.00000 -0.02364 -0.02367 0.91572 D72 -2.20250 0.00102 0.00000 -0.01149 -0.01132 -2.21383 D73 -1.19024 0.00823 0.00000 0.04269 0.04315 -1.14710 D74 1.95105 0.01039 0.00000 0.05484 0.05550 2.00655 D75 2.79639 -0.00015 0.00000 0.00810 0.00760 2.80399 D76 -0.34550 0.00202 0.00000 0.02024 0.01995 -0.32555 D77 -1.22582 -0.00054 0.00000 -0.03217 -0.03200 -1.25782 D78 1.89245 -0.00237 0.00000 -0.04121 -0.04108 1.85137 D79 3.13426 0.00196 0.00000 0.02330 0.02360 -3.12533 D80 -0.03066 0.00013 0.00000 0.01426 0.01452 -0.01614 D81 0.92046 -0.00843 0.00000 -0.05084 -0.05122 0.86924 D82 -2.24446 -0.01026 0.00000 -0.05988 -0.06030 -2.30476 D83 0.32658 -0.00015 0.00000 -0.01053 -0.01034 0.31624 D84 -2.81528 0.00183 0.00000 0.00052 0.00044 -2.81485 D85 -0.18125 -0.00088 0.00000 -0.00413 -0.00439 -0.18564 D86 2.93862 -0.00200 0.00000 -0.01141 -0.01128 2.92733 Item Value Threshold Converged? Maximum Force 0.044835 0.000450 NO RMS Force 0.011478 0.000300 NO Maximum Displacement 0.188066 0.001800 NO RMS Displacement 0.046359 0.001200 NO Predicted change in Energy=-2.975107D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.243820 2.787372 -0.300550 2 6 0 -1.060044 3.158898 -0.989235 3 6 0 -1.669381 4.744591 1.004320 4 6 0 -2.475591 3.584615 0.817426 5 1 0 -2.877807 1.952390 -0.581986 6 1 0 -3.255154 3.314893 1.526915 7 6 0 -0.935207 4.643943 -1.315328 8 1 0 0.146583 4.844972 -1.358946 9 1 0 -1.393658 4.888046 -2.283112 10 6 0 -1.614163 5.528094 -0.259145 11 1 0 -1.093402 6.490140 -0.184560 12 1 0 -2.664656 5.712806 -0.533849 13 1 0 -1.939247 5.303588 1.899975 14 1 0 -0.774937 2.571201 -1.862888 15 6 0 0.647003 3.998145 1.278285 16 1 0 0.734314 4.100201 2.353229 17 6 0 0.494695 2.734870 0.650015 18 1 0 0.198543 1.929831 1.316360 19 6 0 1.816500 4.622784 0.555146 20 6 0 1.698912 2.498857 -0.209864 21 8 0 1.980982 1.550766 -0.939955 22 8 0 2.170043 5.796879 0.473065 23 8 0 2.566276 3.616968 -0.123087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419028 0.000000 3 C 2.421440 2.619155 0.000000 4 C 1.392546 2.334316 1.424938 0.000000 5 H 1.085514 2.219408 3.431187 2.187301 0.000000 6 H 2.154230 3.342731 2.198140 1.088045 2.538950 7 C 2.487789 1.525543 2.435140 2.836124 3.399403 8 H 3.326851 2.106058 2.982084 3.633303 4.256480 9 H 3.011005 2.185262 3.302091 3.533107 3.703322 10 C 2.812426 2.540309 1.487706 2.382893 3.806137 11 H 3.879098 3.427213 2.189093 3.369941 4.892159 12 H 2.964742 3.050345 2.072191 2.528021 3.766760 13 H 3.356548 3.704082 1.089726 2.101058 4.274523 14 H 2.155283 1.090845 3.707362 3.332164 2.538838 15 C 3.509351 2.959728 2.449056 3.183393 4.479956 16 H 4.199446 3.908687 2.830644 3.595554 5.126012 17 C 2.899275 2.298729 2.974514 3.093977 3.674761 18 H 3.052034 2.900072 3.392548 3.184060 3.614990 19 C 4.537306 3.578070 3.516811 4.423645 5.519111 20 C 3.954314 2.941923 4.226460 4.434035 4.624225 21 O 4.448256 3.440400 5.225502 5.204418 4.888483 22 O 5.397943 4.419358 4.016306 5.156997 6.432263 23 O 4.884337 3.756360 4.525856 5.128941 5.711344 6 7 8 9 10 6 H 0.000000 7 C 3.902163 0.000000 8 H 4.716052 1.101174 0.000000 9 H 4.522862 1.098348 1.796741 0.000000 10 C 3.283462 1.535652 2.185508 2.134180 0.000000 11 H 4.205296 2.170739 2.371355 2.657213 1.096489 12 H 3.216431 2.178112 3.055648 2.314214 1.101415 13 H 2.413647 3.432405 3.896355 4.238933 2.194968 14 H 4.265597 2.149829 2.504633 2.434578 3.466916 15 C 3.969316 3.106006 2.814698 4.199972 3.133258 16 H 4.149139 4.067095 3.831495 5.161842 3.791928 17 C 3.894450 3.090591 2.934218 4.099424 3.616069 18 H 3.727029 3.946844 3.957020 4.923651 4.326155 19 C 5.326968 3.327314 2.549851 4.293156 3.640344 20 C 5.312728 3.572398 3.038811 4.423863 4.489451 21 O 6.051009 4.267646 3.793727 4.932514 5.404416 22 O 6.058350 3.764331 2.890810 4.595917 3.863753 23 O 6.058283 3.838815 2.981653 4.686409 4.598585 11 12 13 14 15 11 H 0.000000 12 H 1.787482 0.000000 13 H 2.543353 2.572387 0.000000 14 H 4.275077 3.899624 4.793818 0.000000 15 C 3.373271 4.146200 2.963000 3.731628 0.000000 16 H 3.936079 4.742226 2.966733 4.731946 1.083302 17 C 4.161805 4.500126 3.752970 2.820183 1.419079 18 H 4.971750 5.092356 4.036457 3.386242 2.116717 19 C 3.535776 4.738652 4.046936 4.095293 1.510241 20 C 4.871139 5.429103 5.055110 2.976180 2.359865 21 O 5.866845 6.250556 6.125118 3.080288 3.562268 22 O 3.400463 4.939155 4.377861 4.953239 2.490677 23 O 4.653185 5.650125 5.218927 3.909506 2.406813 16 17 18 19 20 16 H 0.000000 17 C 2.196016 0.000000 18 H 2.464276 1.086190 0.000000 19 C 2.162711 2.306597 3.232527 0.000000 20 C 3.172412 1.498410 2.214556 2.260560 0.000000 21 O 4.347282 2.477732 2.900300 3.420479 1.229420 22 O 2.911193 3.494854 4.421767 1.228914 3.400780 23 O 3.117970 2.380595 3.244164 1.426124 1.417753 21 22 23 21 O 0.000000 22 O 4.479045 0.000000 23 O 2.297615 2.294430 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 2.127186 -1.449400 -0.058521 2 6 0 1.010886 -1.105697 0.747323 3 6 0 1.908674 0.869847 -0.719365 4 6 0 2.506927 -0.410162 -0.904077 5 1 0 2.608321 -2.422445 -0.052769 6 1 0 3.242054 -0.585464 -1.686829 7 6 0 1.130215 0.219080 1.494322 8 1 0 0.096552 0.573505 1.630362 9 1 0 1.607096 0.091530 2.475487 10 6 0 1.964303 1.248729 0.718210 11 1 0 1.612609 2.262578 0.943396 12 1 0 3.026261 1.170094 0.999595 13 1 0 2.282598 1.613485 -1.422706 14 1 0 0.617508 -1.867457 1.421799 15 6 0 -0.494983 0.626896 -1.120958 16 1 0 -0.546480 1.050919 -2.116495 17 6 0 -0.565822 -0.771761 -0.891772 18 1 0 -0.397270 -1.384668 -1.772536 19 6 0 -1.555547 1.196716 -0.209181 20 6 0 -1.806416 -1.047120 -0.097834 21 8 0 -2.254573 -2.107112 0.334651 22 8 0 -1.709573 2.337220 0.221814 23 8 0 -2.473576 0.174287 0.172512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2537465 0.7276032 0.5750704 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.5200963742 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.380942604871E-01 A.U. after 16 cycles Convg = 0.6712D-08 -V/T = 1.0008 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 0.035010755 0.017830001 0.002213865 2 6 -0.033769719 0.008570178 -0.020148385 3 6 -0.040666678 -0.011726849 0.000017070 4 6 0.014917143 0.007243920 0.009680285 5 1 0.001929542 -0.010248905 0.002192799 6 1 -0.000425363 -0.003306993 0.009849142 7 6 0.004215225 -0.013835894 0.032017381 8 1 0.013846135 0.008620642 -0.001757065 9 1 -0.004442672 -0.004375483 -0.014576340 10 6 0.034764567 -0.022673335 -0.005145919 11 1 0.007607587 0.011553907 0.004038283 12 1 -0.013705327 0.006997101 -0.007429796 13 1 0.016559178 0.005697233 0.013217922 14 1 0.013350753 -0.013213230 0.001261439 15 6 0.010801372 -0.021889358 -0.028147210 16 1 -0.021427296 0.011539143 0.008765292 17 6 0.010747884 0.020448079 0.010314746 18 1 -0.019239733 -0.013740242 -0.010862203 19 6 -0.006015997 0.026031869 0.002089271 20 6 -0.011524498 -0.008211445 -0.017584083 21 8 0.006118226 0.021704641 0.013546951 22 8 0.004432028 -0.025823419 -0.002575053 23 8 -0.023083115 0.002808439 -0.000978392 ------------------------------------------------------------------- Cartesian Forces: Max 0.040666678 RMS 0.015658551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028247095 RMS 0.008189004 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08245 -0.01154 0.00171 0.00273 0.00609 Eigenvalues --- 0.00801 0.00962 0.01198 0.01447 0.01694 Eigenvalues --- 0.01889 0.02064 0.02389 0.02526 0.02825 Eigenvalues --- 0.02886 0.03001 0.03316 0.03394 0.03644 Eigenvalues --- 0.03714 0.03841 0.04027 0.04244 0.04363 Eigenvalues --- 0.04887 0.05880 0.06573 0.06774 0.07147 Eigenvalues --- 0.08249 0.09046 0.09556 0.09768 0.10293 Eigenvalues --- 0.11656 0.12977 0.14904 0.16045 0.19474 Eigenvalues --- 0.19737 0.20752 0.25850 0.27759 0.30824 Eigenvalues --- 0.31227 0.33725 0.34972 0.39117 0.39811 Eigenvalues --- 0.39891 0.40143 0.40195 0.40548 0.40644 Eigenvalues --- 0.41630 0.42633 0.44334 0.47877 0.49332 Eigenvalues --- 0.65757 0.94433 0.95367 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D30 1 0.60022 0.57883 -0.14685 -0.12684 -0.12378 D74 D4 R7 D65 R1 1 0.11728 0.11603 -0.09837 -0.09798 -0.09790 RFO step: Lambda0=4.121995816D-06 Lambda=-6.42473974D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.344 Iteration 1 RMS(Cart)= 0.05030532 RMS(Int)= 0.00320725 Iteration 2 RMS(Cart)= 0.00517938 RMS(Int)= 0.00049639 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00049638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68158 -0.01810 0.00000 -0.03206 -0.03143 2.65014 R2 2.63153 0.01351 0.00000 0.01456 0.01477 2.64630 R3 2.05132 0.00619 0.00000 0.00644 0.00644 2.05777 R4 2.88286 -0.01200 0.00000 -0.01864 -0.01840 2.86446 R5 2.06140 0.00960 0.00000 0.00617 0.00617 2.06757 R6 4.34397 -0.02825 0.00000 0.06908 0.06925 4.41322 R7 2.69274 -0.01492 0.00000 0.02259 0.02215 2.71489 R8 2.81136 0.00656 0.00000 0.00245 0.00220 2.81356 R9 2.05928 0.00969 0.00000 0.00610 0.00610 2.06538 R10 4.62804 -0.02727 0.00000 -0.23992 -0.24033 4.38772 R11 2.05611 0.00755 0.00000 0.00423 0.00423 2.06034 R12 2.08092 0.01525 0.00000 0.01325 0.01325 2.09417 R13 2.07558 0.01373 0.00000 0.01230 0.01230 2.08787 R14 2.90196 -0.00065 0.00000 -0.00689 -0.00688 2.89509 R15 2.07206 0.01403 0.00000 0.01134 0.01134 2.08340 R16 2.08137 0.01610 0.00000 0.01223 0.01223 2.09361 R17 2.04714 0.00806 0.00000 0.00658 0.00658 2.05372 R18 2.68167 -0.00769 0.00000 -0.01364 -0.01361 2.66806 R19 2.85394 -0.00717 0.00000 -0.00033 -0.00064 2.85330 R20 2.05260 0.00877 0.00000 0.00351 0.00351 2.05612 R21 2.83158 -0.00876 0.00000 -0.01328 -0.01291 2.81867 R22 2.32231 -0.02322 0.00000 -0.00684 -0.00684 2.31547 R23 2.69498 -0.01664 0.00000 -0.01285 -0.01314 2.68184 R24 2.32327 -0.02338 0.00000 -0.00727 -0.00727 2.31600 R25 2.67916 -0.01416 0.00000 -0.00147 -0.00128 2.67789 A1 1.95906 0.00856 0.00000 0.01965 0.02013 1.97919 A2 2.16854 -0.00586 0.00000 -0.00818 -0.00850 2.16005 A3 2.15473 -0.00276 0.00000 -0.01209 -0.01238 2.14235 A4 2.01183 0.00931 0.00000 0.03359 0.03133 2.04316 A5 2.05519 0.00445 0.00000 0.02412 0.02227 2.07746 A6 1.74146 -0.01193 0.00000 -0.06293 -0.06218 1.67928 A7 1.90908 0.00230 0.00000 0.01942 0.01810 1.92718 A8 1.85110 -0.00591 0.00000 -0.03522 -0.03473 1.81637 A9 1.87023 -0.00221 0.00000 0.00136 0.00180 1.87203 A10 1.91594 0.01000 0.00000 0.01427 0.01348 1.92942 A11 1.96630 0.00299 0.00000 0.01195 0.01188 1.97818 A12 1.87726 -0.00677 0.00000 -0.01279 -0.01298 1.86428 A13 2.02312 0.00565 0.00000 0.00841 0.00819 2.03131 A14 1.79304 -0.01269 0.00000 0.00002 0.00059 1.79363 A15 1.87406 -0.00228 0.00000 -0.02672 -0.02671 1.84734 A16 2.06824 -0.00591 0.00000 -0.00771 -0.00830 2.05994 A17 2.09536 0.00572 0.00000 0.00682 0.00703 2.10239 A18 2.11958 0.00018 0.00000 0.00082 0.00104 2.12062 A19 1.84063 0.00193 0.00000 0.01314 0.01284 1.85347 A20 1.95038 -0.00375 0.00000 -0.01470 -0.01455 1.93583 A21 1.95764 0.00085 0.00000 0.00373 0.00403 1.96167 A22 1.91195 -0.00061 0.00000 -0.00765 -0.00755 1.90440 A23 1.93529 -0.00096 0.00000 -0.00690 -0.00688 1.92842 A24 1.86870 0.00238 0.00000 0.01146 0.01124 1.87994 A25 1.87266 0.00310 0.00000 0.01343 0.01331 1.88597 A26 2.00638 -0.00109 0.00000 -0.01065 -0.01040 1.99597 A27 1.83873 -0.00004 0.00000 0.00350 0.00331 1.84204 A28 1.91980 0.00070 0.00000 0.00218 0.00221 1.92201 A29 1.92485 -0.00263 0.00000 -0.00698 -0.00696 1.91789 A30 1.89948 -0.00021 0.00000 -0.00165 -0.00167 1.89781 A31 1.72999 -0.00984 0.00000 -0.04216 -0.04262 1.68737 A32 1.69137 0.00168 0.00000 0.04729 0.04771 1.73908 A33 2.15652 -0.00262 0.00000 -0.04555 -0.04636 2.11016 A34 2.13156 0.00280 0.00000 0.01173 0.01188 2.14344 A35 1.95385 0.00565 0.00000 0.02143 0.01967 1.97352 A36 1.81246 0.00144 0.00000 0.00463 0.00558 1.81804 A37 1.79681 0.00221 0.00000 -0.02424 -0.02431 1.77250 A38 1.97119 -0.00519 0.00000 -0.01699 -0.01654 1.95465 A39 1.73492 -0.00925 0.00000 -0.04019 -0.03993 1.69499 A40 2.00143 0.00482 0.00000 0.03039 0.02965 2.03108 A41 1.88391 -0.00099 0.00000 0.00589 0.00470 1.88862 A42 2.04253 0.00610 0.00000 0.02933 0.02804 2.07057 A43 2.27827 0.01624 0.00000 0.01949 0.01970 2.29796 A44 1.92105 -0.00474 0.00000 -0.00700 -0.00743 1.91362 A45 2.08381 -0.01152 0.00000 -0.01255 -0.01234 2.07147 A46 2.27397 0.01518 0.00000 0.02854 0.02826 2.30223 A47 1.90957 -0.00339 0.00000 -0.00731 -0.00677 1.90280 A48 2.09921 -0.01181 0.00000 -0.02139 -0.02166 2.07755 A49 1.83764 0.00808 0.00000 0.01002 0.00992 1.84755 D1 -0.87940 0.01153 0.00000 0.05331 0.05395 -0.82544 D2 3.10807 -0.00741 0.00000 -0.04137 -0.04187 3.06620 D3 1.09397 0.00123 0.00000 -0.01183 -0.01203 1.08194 D4 2.30517 0.01320 0.00000 0.06946 0.07024 2.37541 D5 0.00945 -0.00575 0.00000 -0.02522 -0.02558 -0.01613 D6 -2.00465 0.00289 0.00000 0.00432 0.00426 -2.00039 D7 0.16669 -0.00088 0.00000 -0.02029 -0.01998 0.14671 D8 -2.97079 0.00033 0.00000 -0.00112 -0.00086 -2.97165 D9 -3.01748 -0.00262 0.00000 -0.03619 -0.03597 -3.05345 D10 0.12823 -0.00142 0.00000 -0.01702 -0.01686 0.11137 D11 2.66076 -0.01247 0.00000 -0.04527 -0.04573 2.61503 D12 -1.54632 -0.01403 0.00000 -0.05436 -0.05490 -1.60122 D13 0.55240 -0.01301 0.00000 -0.04736 -0.04793 0.50447 D14 -1.25936 0.00560 0.00000 0.04324 0.04350 -1.21587 D15 0.81674 0.00403 0.00000 0.03415 0.03432 0.85107 D16 2.91546 0.00505 0.00000 0.04115 0.04130 2.95676 D17 0.75225 0.00104 0.00000 0.03574 0.03578 0.78803 D18 2.82836 -0.00053 0.00000 0.02664 0.02661 2.85497 D19 -1.35611 0.00049 0.00000 0.03365 0.03358 -1.32253 D20 -1.64341 -0.00125 0.00000 0.02015 0.01958 -1.62383 D21 0.52474 0.00320 0.00000 0.03154 0.03065 0.55538 D22 2.70237 0.00209 0.00000 0.03280 0.03185 2.73422 D23 0.45141 0.00171 0.00000 0.01713 0.01816 0.46957 D24 2.61956 0.00615 0.00000 0.02852 0.02922 2.64878 D25 -1.48599 0.00504 0.00000 0.02978 0.03043 -1.45556 D26 2.48931 0.00040 0.00000 0.02283 0.02287 2.51218 D27 -1.62573 0.00485 0.00000 0.03422 0.03394 -1.59179 D28 0.55191 0.00373 0.00000 0.03548 0.03514 0.58705 D29 0.84655 -0.01379 0.00000 -0.02933 -0.02932 0.81723 D30 -2.29921 -0.01500 0.00000 -0.04877 -0.04863 -2.34785 D31 3.12943 0.00506 0.00000 0.00445 0.00453 3.13395 D32 -0.01634 0.00385 0.00000 -0.01498 -0.01479 -0.03113 D33 -1.09192 -0.00035 0.00000 -0.02968 -0.02973 -1.12165 D34 2.04550 -0.00156 0.00000 -0.04911 -0.04904 1.99646 D35 -1.09776 0.01137 0.00000 0.02975 0.02986 -1.06790 D36 3.04425 0.00887 0.00000 0.02395 0.02402 3.06826 D37 0.95333 0.00979 0.00000 0.02979 0.02985 0.98318 D38 2.93320 -0.00684 0.00000 -0.00732 -0.00724 2.92595 D39 0.79202 -0.00935 0.00000 -0.01312 -0.01309 0.77894 D40 -1.29889 -0.00843 0.00000 -0.00728 -0.00725 -1.30615 D41 0.89541 0.00147 0.00000 0.02102 0.02087 0.91628 D42 -1.24576 -0.00104 0.00000 0.01523 0.01503 -1.23074 D43 2.94650 -0.00012 0.00000 0.02107 0.02086 2.96736 D44 -1.78991 0.00187 0.00000 -0.00363 -0.00322 -1.79313 D45 0.37773 0.00275 0.00000 0.01092 0.01043 0.38816 D46 2.32717 0.00482 0.00000 0.03485 0.03350 2.36067 D47 2.47208 -0.00078 0.00000 -0.01451 -0.01337 2.45871 D48 -1.64346 0.00009 0.00000 0.00004 0.00028 -1.64319 D49 0.30598 0.00216 0.00000 0.02398 0.02335 0.32933 D50 0.33060 0.00035 0.00000 -0.01163 -0.01073 0.31987 D51 2.49824 0.00123 0.00000 0.00292 0.00292 2.50116 D52 -1.83550 0.00330 0.00000 0.02685 0.02599 -1.80951 D53 0.41434 -0.00156 0.00000 0.01191 0.01139 0.42574 D54 2.60827 -0.00038 0.00000 0.00909 0.00886 2.61713 D55 -1.57968 -0.00187 0.00000 0.00400 0.00380 -1.57588 D56 -1.63841 -0.00390 0.00000 -0.00246 -0.00280 -1.64120 D57 0.55551 -0.00272 0.00000 -0.00528 -0.00533 0.55019 D58 2.65075 -0.00421 0.00000 -0.01037 -0.01039 2.64036 D59 2.55988 -0.00408 0.00000 0.00373 0.00344 2.56332 D60 -1.52939 -0.00290 0.00000 0.00090 0.00091 -1.52847 D61 0.56586 -0.00439 0.00000 -0.00418 -0.00416 0.56170 D62 0.59235 0.00673 0.00000 0.00598 0.00568 0.59803 D63 -1.55575 0.00886 0.00000 0.02655 0.02671 -1.52905 D64 2.41652 -0.00289 0.00000 -0.04586 -0.04595 2.37057 D65 2.43099 -0.00327 0.00000 -0.00950 -0.00959 2.42140 D66 0.28288 -0.00114 0.00000 0.01107 0.01144 0.29432 D67 -2.02803 -0.01289 0.00000 -0.06134 -0.06122 -2.08925 D68 -1.62617 0.00841 0.00000 0.03484 0.03446 -1.59171 D69 2.50891 0.01054 0.00000 0.05542 0.05549 2.56440 D70 0.19799 -0.00121 0.00000 -0.01700 -0.01716 0.18083 D71 0.91572 -0.00204 0.00000 -0.02830 -0.02837 0.88735 D72 -2.21383 -0.00007 0.00000 -0.02256 -0.02242 -2.23625 D73 -1.14710 0.00888 0.00000 0.04907 0.04958 -1.09752 D74 2.00655 0.01085 0.00000 0.05481 0.05553 2.06207 D75 2.80399 0.00000 0.00000 0.01464 0.01429 2.81829 D76 -0.32555 0.00198 0.00000 0.02038 0.02024 -0.30531 D77 -1.25782 0.00034 0.00000 -0.02353 -0.02330 -1.28112 D78 1.85137 -0.00082 0.00000 -0.02997 -0.02967 1.82170 D79 -3.12533 0.00181 0.00000 0.01683 0.01701 -3.10832 D80 -0.01614 0.00066 0.00000 0.01040 0.01064 -0.00551 D81 0.86924 -0.00945 0.00000 -0.05775 -0.05809 0.81115 D82 -2.30476 -0.01060 0.00000 -0.06419 -0.06446 -2.36922 D83 0.31624 -0.00054 0.00000 -0.01323 -0.01317 0.30307 D84 -2.81485 0.00097 0.00000 -0.00847 -0.00836 -2.82320 D85 -0.18564 -0.00077 0.00000 0.00053 0.00036 -0.18528 D86 2.92733 -0.00122 0.00000 -0.00411 -0.00402 2.92331 Item Value Threshold Converged? Maximum Force 0.028247 0.000450 NO RMS Force 0.008189 0.000300 NO Maximum Displacement 0.235362 0.001800 NO RMS Displacement 0.054721 0.001200 NO Predicted change in Energy=-2.375229D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.220185 2.780267 -0.298092 2 6 0 -1.082987 3.150860 -1.030316 3 6 0 -1.611225 4.737227 1.011515 4 6 0 -2.432331 3.571197 0.837880 5 1 0 -2.849084 1.927054 -0.547622 6 1 0 -3.185565 3.290016 1.574285 7 6 0 -0.904015 4.626669 -1.326337 8 1 0 0.189102 4.801034 -1.378911 9 1 0 -1.359856 4.892337 -2.297076 10 6 0 -1.538316 5.518192 -0.253997 11 1 0 -0.982258 6.466617 -0.171695 12 1 0 -2.588715 5.743825 -0.524494 13 1 0 -1.846349 5.301414 1.917581 14 1 0 -0.789739 2.549573 -1.896075 15 6 0 0.570366 3.988738 1.278988 16 1 0 0.617973 4.120501 2.356701 17 6 0 0.462041 2.720859 0.667318 18 1 0 0.145484 1.900526 1.308174 19 6 0 1.713308 4.654065 0.550406 20 6 0 1.651464 2.523870 -0.210902 21 8 0 1.976416 1.606067 -0.955264 22 8 0 2.045494 5.829776 0.457151 23 8 0 2.475758 3.674166 -0.136986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402395 0.000000 3 C 2.432200 2.639067 0.000000 4 C 1.400360 2.342556 1.436659 0.000000 5 H 1.088922 2.202225 3.443876 2.190093 0.000000 6 H 2.167394 3.350245 2.211261 1.090283 2.544283 7 C 2.489737 1.515807 2.444979 2.851947 3.417252 8 H 3.325107 2.112535 2.993224 3.646721 4.263963 9 H 3.032646 2.171193 3.321750 3.567011 3.751172 10 C 2.821901 2.532639 1.488873 2.404630 3.834137 11 H 3.890709 3.426605 2.187779 3.391963 4.922804 12 H 2.994953 3.040812 2.080397 2.569208 3.825711 13 H 3.377151 3.727962 1.092953 2.121976 4.297559 14 H 2.157069 1.094111 3.730249 3.349080 2.539047 15 C 3.425604 2.961166 2.321879 3.063513 4.390864 16 H 4.110875 3.912205 2.675668 3.451508 5.026608 17 C 2.851295 2.335374 2.912498 3.021516 3.615212 18 H 2.991726 2.922501 3.349763 3.107644 3.523084 19 C 4.438855 3.546487 3.357389 4.294364 5.427493 20 C 3.881109 2.922632 4.127759 4.344447 4.552417 21 O 4.407050 3.428114 5.152044 5.149190 4.853314 22 O 5.297728 4.379103 3.856499 5.029618 6.340166 23 O 4.782980 3.706286 4.376367 5.005028 5.619161 6 7 8 9 10 6 H 0.000000 7 C 3.925011 0.000000 8 H 4.732116 1.108185 0.000000 9 H 4.570348 1.104855 1.802951 0.000000 10 C 3.319760 1.532014 2.182596 2.144229 0.000000 11 H 4.241910 2.173645 2.367197 2.671738 1.102490 12 H 3.283638 2.174673 3.055348 2.318874 1.107889 13 H 2.440712 3.444747 3.906444 4.262319 2.204003 14 H 4.281546 2.156846 2.508917 2.444254 3.474117 15 C 3.831766 3.060797 2.805284 4.162990 3.022552 16 H 3.970992 4.017141 3.821237 5.115191 3.663177 17 C 3.801520 3.077804 2.930645 4.101494 3.560242 18 H 3.619030 3.933694 3.954147 4.920855 4.285215 19 C 5.187284 3.220760 2.463141 4.196339 3.459312 20 C 5.212554 3.492339 2.947580 4.362317 4.375217 21 O 5.990021 4.190300 3.685348 4.871421 5.305643 22 O 5.921347 3.650740 2.806354 4.478947 3.666949 23 O 5.926769 3.707382 2.835666 4.567479 4.418927 11 12 13 14 15 11 H 0.000000 12 H 1.796553 0.000000 13 H 2.543507 2.590477 0.000000 14 H 4.284132 3.914179 4.820065 0.000000 15 C 3.264201 4.038896 2.823373 3.741939 0.000000 16 H 3.802340 4.606443 2.767718 4.747164 1.086781 17 C 4.101298 4.457112 3.681180 2.857844 1.411875 18 H 4.930619 5.060184 3.988084 3.400458 2.131198 19 C 3.327589 4.566223 3.867737 4.084041 1.509903 20 C 4.741654 5.333439 4.947715 2.966469 2.352527 21 O 5.743926 6.176328 6.043374 3.070333 3.556119 22 O 3.157261 4.737818 4.190283 4.933148 2.498167 23 O 4.444869 5.484755 5.054680 3.875896 2.394672 16 17 18 19 20 16 H 0.000000 17 C 2.199392 0.000000 18 H 2.500188 1.088050 0.000000 19 C 2.178796 2.305780 3.257954 0.000000 20 C 3.195296 1.491577 2.228032 2.262995 0.000000 21 O 4.374569 2.483720 2.926119 3.409774 1.225574 22 O 2.927069 3.495262 4.446717 1.225292 3.395669 23 O 3.141505 2.368703 3.265649 1.419168 1.417077 21 22 23 21 O 0.000000 22 O 4.454145 0.000000 23 O 2.279464 2.277011 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 2.082680 -1.456659 -0.042422 2 6 0 1.001155 -1.134152 0.790047 3 6 0 1.839162 0.869731 -0.708910 4 6 0 2.453314 -0.414689 -0.901455 5 1 0 2.556296 -2.436886 -0.066817 6 1 0 3.170936 -0.588539 -1.703646 7 6 0 1.057617 0.199292 1.508662 8 1 0 0.006680 0.528133 1.633037 9 1 0 1.523148 0.091100 2.504795 10 6 0 1.859203 1.247973 0.730977 11 1 0 1.468261 2.257083 0.941564 12 1 0 2.924290 1.208681 1.033405 13 1 0 2.188881 1.627159 -1.414986 14 1 0 0.589189 -1.905197 1.447962 15 6 0 -0.427016 0.601713 -1.137543 16 1 0 -0.421964 1.048391 -2.128273 17 6 0 -0.544794 -0.789257 -0.926072 18 1 0 -0.348653 -1.427098 -1.785456 19 6 0 -1.465908 1.203912 -0.222191 20 6 0 -1.774753 -1.035534 -0.119010 21 8 0 -2.266309 -2.064116 0.330904 22 8 0 -1.603878 2.339047 0.218004 23 8 0 -2.397440 0.205469 0.164331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2488383 0.7622277 0.5994923 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.6324696737 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.155134920719E-01 A.U. after 16 cycles Convg = 0.7156D-08 -V/T = 1.0003 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 0.019899199 0.017152012 0.013612043 2 6 -0.020416509 0.008895457 -0.019664865 3 6 -0.038307789 -0.020745966 -0.000395802 4 6 0.020279197 0.012914878 0.002602696 5 1 0.002264151 -0.008219192 0.002546973 6 1 0.000996616 -0.002306986 0.007081745 7 6 0.005250499 -0.010763588 0.025203080 8 1 0.009772424 0.006515054 -0.002227679 9 1 -0.003147156 -0.003296257 -0.010656509 10 6 0.025762485 -0.019119296 -0.004155829 11 1 0.006072636 0.007853922 0.003364929 12 1 -0.009528065 0.006470837 -0.005638156 13 1 0.014634698 0.003710817 0.009251000 14 1 0.010949824 -0.011071377 0.002352767 15 6 0.006144484 -0.010582310 -0.018285942 16 1 -0.018504039 0.009208799 0.005660308 17 6 0.007569549 0.010977801 0.005722424 18 1 -0.015884477 -0.011074507 -0.011479188 19 6 -0.006742314 0.018502911 0.002525867 20 6 -0.009843646 -0.004517159 -0.012653584 21 8 0.004840676 0.013744839 0.009183293 22 8 0.004778076 -0.016773217 -0.001138574 23 8 -0.016840519 0.002522530 -0.002810998 ------------------------------------------------------------------- Cartesian Forces: Max 0.038307789 RMS 0.012363538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026266832 RMS 0.006532470 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08292 -0.00418 0.00135 0.00282 0.00625 Eigenvalues --- 0.00791 0.00962 0.01197 0.01468 0.01717 Eigenvalues --- 0.01883 0.02102 0.02437 0.02621 0.02817 Eigenvalues --- 0.02904 0.03044 0.03301 0.03376 0.03661 Eigenvalues --- 0.03713 0.03856 0.04021 0.04228 0.04411 Eigenvalues --- 0.04868 0.05837 0.06502 0.06750 0.07145 Eigenvalues --- 0.08210 0.08942 0.09576 0.09809 0.10283 Eigenvalues --- 0.11627 0.13104 0.14985 0.16107 0.19666 Eigenvalues --- 0.19887 0.20802 0.26168 0.27745 0.30882 Eigenvalues --- 0.31261 0.33889 0.35081 0.39120 0.39814 Eigenvalues --- 0.39890 0.40141 0.40196 0.40549 0.40644 Eigenvalues --- 0.41729 0.42634 0.44327 0.47898 0.49335 Eigenvalues --- 0.65921 0.94433 0.95397 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D30 1 0.66907 0.53629 -0.13157 -0.12586 -0.11381 D74 R7 D4 D65 D29 1 0.10400 -0.10343 0.09892 -0.09622 -0.09305 RFO step: Lambda0=1.018067248D-03 Lambda=-5.11892371D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.05404929 RMS(Int)= 0.00109074 Iteration 2 RMS(Cart)= 0.00137314 RMS(Int)= 0.00053300 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00053300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65014 -0.00696 0.00000 -0.01387 -0.01294 2.63720 R2 2.64630 0.00365 0.00000 0.01148 0.01171 2.65801 R3 2.05777 0.00455 0.00000 0.00507 0.00507 2.06284 R4 2.86446 -0.01003 0.00000 -0.01422 -0.01380 2.85066 R5 2.06757 0.00716 0.00000 0.00356 0.00356 2.07113 R6 4.41322 -0.02627 0.00000 0.14803 0.14815 4.56136 R7 2.71489 -0.02375 0.00000 -0.07091 -0.07158 2.64331 R8 2.81356 0.00471 0.00000 0.00653 0.00641 2.81997 R9 2.06538 0.00644 0.00000 0.00738 0.00738 2.07276 R10 4.38772 -0.02502 0.00000 -0.19187 -0.19248 4.19523 R11 2.06034 0.00469 0.00000 0.00620 0.00620 2.06654 R12 2.09417 0.01077 0.00000 0.01024 0.01024 2.10441 R13 2.08787 0.00987 0.00000 0.01054 0.01054 2.09841 R14 2.89509 -0.00125 0.00000 -0.00458 -0.00431 2.89077 R15 2.08340 0.01007 0.00000 0.00922 0.00922 2.09262 R16 2.09361 0.01173 0.00000 0.01079 0.01079 2.10440 R17 2.05372 0.00592 0.00000 0.00522 0.00522 2.05894 R18 2.66806 -0.00200 0.00000 -0.01127 -0.01151 2.65655 R19 2.85330 -0.00572 0.00000 -0.00093 -0.00124 2.85207 R20 2.05612 0.00621 0.00000 0.00193 0.00193 2.05805 R21 2.81867 -0.00634 0.00000 -0.01142 -0.01105 2.80763 R22 2.31547 -0.01471 0.00000 -0.00282 -0.00282 2.31264 R23 2.68184 -0.01044 0.00000 -0.00507 -0.00538 2.67646 R24 2.31600 -0.01459 0.00000 -0.00275 -0.00275 2.31325 R25 2.67789 -0.00837 0.00000 0.00327 0.00342 2.68130 A1 1.97919 0.00544 0.00000 0.01664 0.01744 1.99664 A2 2.16005 -0.00370 0.00000 -0.00732 -0.00778 2.15227 A3 2.14235 -0.00181 0.00000 -0.00996 -0.01037 2.13198 A4 2.04316 0.00497 0.00000 0.02166 0.01873 2.06189 A5 2.07746 0.00500 0.00000 0.02772 0.02560 2.10306 A6 1.67928 -0.01098 0.00000 -0.07478 -0.07393 1.60534 A7 1.92718 0.00134 0.00000 0.02313 0.02207 1.94925 A8 1.81637 -0.00239 0.00000 -0.02935 -0.02918 1.78719 A9 1.87203 -0.00235 0.00000 0.00186 0.00225 1.87428 A10 1.92942 0.00788 0.00000 0.03100 0.03004 1.95946 A11 1.97818 0.00184 0.00000 0.01575 0.01555 1.99373 A12 1.86428 -0.00442 0.00000 -0.01156 -0.01190 1.85238 A13 2.03131 0.00400 0.00000 -0.00359 -0.00409 2.02722 A14 1.79363 -0.00959 0.00000 0.00456 0.00509 1.79872 A15 1.84734 -0.00259 0.00000 -0.04378 -0.04395 1.80340 A16 2.05994 -0.00113 0.00000 0.00754 0.00672 2.06665 A17 2.10239 0.00299 0.00000 -0.00950 -0.00911 2.09328 A18 2.12062 -0.00188 0.00000 0.00174 0.00214 2.12276 A19 1.85347 0.00158 0.00000 0.00896 0.00887 1.86234 A20 1.93583 -0.00185 0.00000 -0.00896 -0.00889 1.92694 A21 1.96167 -0.00097 0.00000 0.00128 0.00130 1.96296 A22 1.90440 -0.00100 0.00000 -0.00957 -0.00954 1.89486 A23 1.92842 0.00030 0.00000 0.00130 0.00140 1.92981 A24 1.87994 0.00187 0.00000 0.00640 0.00625 1.88619 A25 1.88597 0.00286 0.00000 0.01486 0.01471 1.90068 A26 1.99597 -0.00071 0.00000 -0.00764 -0.00758 1.98839 A27 1.84204 -0.00035 0.00000 -0.00042 -0.00043 1.84161 A28 1.92201 0.00010 0.00000 0.00163 0.00190 1.92391 A29 1.91789 -0.00180 0.00000 -0.00690 -0.00711 1.91078 A30 1.89781 -0.00021 0.00000 -0.00190 -0.00194 1.89587 A31 1.68737 -0.00805 0.00000 -0.03707 -0.03734 1.65003 A32 1.73908 0.00082 0.00000 0.04567 0.04582 1.78490 A33 2.11016 -0.00161 0.00000 -0.04818 -0.04890 2.06126 A34 2.14344 0.00239 0.00000 0.01164 0.01181 2.15524 A35 1.97352 0.00407 0.00000 0.01564 0.01387 1.98739 A36 1.81804 0.00132 0.00000 0.00672 0.00769 1.82573 A37 1.77250 0.00078 0.00000 -0.02846 -0.02880 1.74370 A38 1.95465 -0.00414 0.00000 -0.02060 -0.02016 1.93449 A39 1.69499 -0.00701 0.00000 -0.03085 -0.03034 1.66465 A40 2.03108 0.00378 0.00000 0.02782 0.02713 2.05821 A41 1.88862 -0.00073 0.00000 0.00474 0.00354 1.89216 A42 2.07057 0.00471 0.00000 0.02710 0.02583 2.09639 A43 2.29796 0.01207 0.00000 0.01387 0.01407 2.31204 A44 1.91362 -0.00383 0.00000 -0.00656 -0.00699 1.90663 A45 2.07147 -0.00826 0.00000 -0.00741 -0.00720 2.06427 A46 2.30223 0.01146 0.00000 0.02067 0.02040 2.32263 A47 1.90280 -0.00304 0.00000 -0.00525 -0.00471 1.89809 A48 2.07755 -0.00845 0.00000 -0.01548 -0.01575 2.06180 A49 1.84755 0.00672 0.00000 0.00695 0.00675 1.85430 D1 -0.82544 0.00972 0.00000 0.06461 0.06521 -0.76024 D2 3.06620 -0.00614 0.00000 -0.04304 -0.04343 3.02277 D3 1.08194 0.00205 0.00000 -0.00642 -0.00617 1.07577 D4 2.37541 0.01108 0.00000 0.07680 0.07740 2.45281 D5 -0.01613 -0.00478 0.00000 -0.03084 -0.03123 -0.04736 D6 -2.00039 0.00340 0.00000 0.00578 0.00603 -1.99436 D7 0.14671 -0.00068 0.00000 -0.02146 -0.02116 0.12555 D8 -2.97165 0.00029 0.00000 -0.01116 -0.01098 -2.98262 D9 -3.05345 -0.00209 0.00000 -0.03343 -0.03312 -3.08657 D10 0.11137 -0.00112 0.00000 -0.02312 -0.02293 0.08844 D11 2.61503 -0.01110 0.00000 -0.04626 -0.04642 2.56860 D12 -1.60122 -0.01236 0.00000 -0.05723 -0.05741 -1.65863 D13 0.50447 -0.01194 0.00000 -0.05447 -0.05478 0.44968 D14 -1.21587 0.00480 0.00000 0.05454 0.05473 -1.16114 D15 0.85107 0.00354 0.00000 0.04357 0.04374 0.89481 D16 2.95676 0.00397 0.00000 0.04634 0.04637 3.00313 D17 0.78803 0.00142 0.00000 0.05162 0.05144 0.83947 D18 2.85497 0.00017 0.00000 0.04065 0.04045 2.89542 D19 -1.32253 0.00059 0.00000 0.04342 0.04308 -1.27945 D20 -1.62383 0.00153 0.00000 0.03901 0.03819 -1.58564 D21 0.55538 0.00436 0.00000 0.04345 0.04260 0.59799 D22 2.73422 0.00398 0.00000 0.04816 0.04721 2.78144 D23 0.46957 0.00231 0.00000 0.02785 0.02853 0.49809 D24 2.64878 0.00515 0.00000 0.03229 0.03294 2.68171 D25 -1.45556 0.00476 0.00000 0.03700 0.03754 -1.41802 D26 2.51218 0.00166 0.00000 0.04094 0.04064 2.55283 D27 -1.59179 0.00449 0.00000 0.04539 0.04506 -1.54673 D28 0.58705 0.00411 0.00000 0.05010 0.04966 0.63672 D29 0.81723 -0.01070 0.00000 -0.03495 -0.03511 0.78212 D30 -2.34785 -0.01161 0.00000 -0.04553 -0.04563 -2.39348 D31 3.13395 0.00401 0.00000 0.00322 0.00364 3.13759 D32 -0.03113 0.00310 0.00000 -0.00736 -0.00688 -0.03801 D33 -1.12165 -0.00091 0.00000 -0.04880 -0.04888 -1.17053 D34 1.99646 -0.00183 0.00000 -0.05938 -0.05940 1.93706 D35 -1.06790 0.00820 0.00000 0.04217 0.04257 -1.02533 D36 3.06826 0.00641 0.00000 0.03411 0.03426 3.10252 D37 0.98318 0.00733 0.00000 0.04114 0.04126 1.02444 D38 2.92595 -0.00597 0.00000 -0.00798 -0.00754 2.91841 D39 0.77894 -0.00777 0.00000 -0.01604 -0.01586 0.76308 D40 -1.30615 -0.00685 0.00000 -0.00901 -0.00886 -1.31500 D41 0.91628 0.00152 0.00000 0.04402 0.04424 0.96051 D42 -1.23074 -0.00028 0.00000 0.03596 0.03592 -1.19482 D43 2.96736 0.00064 0.00000 0.04300 0.04292 3.01028 D44 -1.79313 0.00225 0.00000 0.01420 0.01437 -1.77876 D45 0.38816 0.00264 0.00000 0.02762 0.02712 0.41528 D46 2.36067 0.00417 0.00000 0.04785 0.04640 2.40707 D47 2.45871 -0.00048 0.00000 -0.01790 -0.01672 2.44200 D48 -1.64319 -0.00009 0.00000 -0.00448 -0.00396 -1.64715 D49 0.32933 0.00144 0.00000 0.01575 0.01531 0.34464 D50 0.31987 0.00077 0.00000 0.00367 0.00458 0.32445 D51 2.50116 0.00116 0.00000 0.01709 0.01733 2.51849 D52 -1.80951 0.00269 0.00000 0.03732 0.03661 -1.77290 D53 0.42574 -0.00200 0.00000 -0.01030 -0.01051 0.41523 D54 2.61713 -0.00087 0.00000 -0.00865 -0.00861 2.60852 D55 -1.57588 -0.00221 0.00000 -0.01432 -0.01427 -1.59015 D56 -1.64120 -0.00356 0.00000 -0.02329 -0.02351 -1.66472 D57 0.55019 -0.00244 0.00000 -0.02164 -0.02162 0.52857 D58 2.64036 -0.00377 0.00000 -0.02731 -0.02728 2.61308 D59 2.56332 -0.00365 0.00000 -0.01632 -0.01653 2.54679 D60 -1.52847 -0.00252 0.00000 -0.01466 -0.01464 -1.54311 D61 0.56170 -0.00386 0.00000 -0.02033 -0.02030 0.54140 D62 0.59803 0.00554 0.00000 -0.00803 -0.00858 0.58945 D63 -1.52905 0.00807 0.00000 0.02256 0.02262 -1.50643 D64 2.37057 -0.00200 0.00000 -0.05105 -0.05125 2.31932 D65 2.42140 -0.00303 0.00000 -0.01754 -0.01780 2.40360 D66 0.29432 -0.00050 0.00000 0.01305 0.01340 0.30773 D67 -2.08925 -0.01057 0.00000 -0.06055 -0.06047 -2.14971 D68 -1.59171 0.00645 0.00000 0.02278 0.02223 -1.56948 D69 2.56440 0.00897 0.00000 0.05336 0.05343 2.61783 D70 0.18083 -0.00109 0.00000 -0.02024 -0.02043 0.16040 D71 0.88735 -0.00113 0.00000 -0.02274 -0.02258 0.86477 D72 -2.23625 0.00076 0.00000 -0.01592 -0.01555 -2.25180 D73 -1.09752 0.00769 0.00000 0.05016 0.05052 -1.04700 D74 2.06207 0.00958 0.00000 0.05697 0.05755 2.11962 D75 2.81829 0.00008 0.00000 0.01618 0.01581 2.83410 D76 -0.30531 0.00197 0.00000 0.02299 0.02284 -0.28247 D77 -1.28112 -0.00020 0.00000 -0.02519 -0.02520 -1.30632 D78 1.82170 -0.00144 0.00000 -0.02775 -0.02772 1.79397 D79 -3.10832 0.00174 0.00000 0.01587 0.01608 -3.09224 D80 -0.00551 0.00050 0.00000 0.01331 0.01356 0.00805 D81 0.81115 -0.00805 0.00000 -0.05973 -0.06005 0.75110 D82 -2.36922 -0.00928 0.00000 -0.06229 -0.06257 -2.43180 D83 0.30307 -0.00075 0.00000 -0.01485 -0.01475 0.28831 D84 -2.82320 0.00062 0.00000 -0.00930 -0.00911 -2.83232 D85 -0.18528 -0.00026 0.00000 0.00017 -0.00004 -0.18532 D86 2.92331 -0.00082 0.00000 -0.00111 -0.00124 2.92207 Item Value Threshold Converged? Maximum Force 0.026267 0.000450 NO RMS Force 0.006532 0.000300 NO Maximum Displacement 0.229902 0.001800 NO RMS Displacement 0.054377 0.001200 NO Predicted change in Energy=-1.875071D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.204707 2.783495 -0.289681 2 6 0 -1.120106 3.146212 -1.089452 3 6 0 -1.567709 4.714399 1.003770 4 6 0 -2.372872 3.579999 0.857360 5 1 0 -2.833626 1.914190 -0.490620 6 1 0 -3.097542 3.288510 1.622717 7 6 0 -0.893942 4.613144 -1.358778 8 1 0 0.207116 4.757119 -1.442773 9 1 0 -1.363396 4.906949 -2.321250 10 6 0 -1.470226 5.505336 -0.257883 11 1 0 -0.870487 6.431311 -0.162243 12 1 0 -2.516878 5.784564 -0.516057 13 1 0 -1.758701 5.286861 1.919686 14 1 0 -0.829353 2.527655 -1.946219 15 6 0 0.503533 3.968121 1.289283 16 1 0 0.503527 4.124124 2.367601 17 6 0 0.448736 2.697964 0.689338 18 1 0 0.114063 1.859899 1.299027 19 6 0 1.621758 4.681319 0.569039 20 6 0 1.629021 2.547965 -0.200508 21 8 0 1.997170 1.659994 -0.958423 22 8 0 1.923836 5.863698 0.477332 23 8 0 2.407567 3.732023 -0.129037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395549 0.000000 3 C 2.409808 2.653514 0.000000 4 C 1.406557 2.355349 1.398780 0.000000 5 H 1.091608 2.193771 3.417151 2.191863 0.000000 6 H 2.170129 3.359518 2.180973 1.093565 2.534680 7 C 2.491724 1.508502 2.458830 2.857602 3.435175 8 H 3.322906 2.116927 3.022813 3.651378 4.270241 9 H 3.056818 2.162571 3.336851 3.589345 3.803866 10 C 2.819378 2.525778 1.492264 2.401137 3.848293 11 H 3.886251 3.422558 2.189404 3.380345 4.936206 12 H 3.025742 3.039845 2.087115 2.601369 3.883398 13 H 3.368540 3.747679 1.096856 2.102170 4.282517 14 H 2.168219 1.095993 3.745592 3.368967 2.551906 15 C 3.351273 2.995016 2.220021 2.934433 4.303872 16 H 4.024049 3.942552 2.549212 3.294021 4.918316 17 C 2.829585 2.413770 2.868960 2.961028 3.574983 18 H 2.958668 2.980370 3.326215 3.055922 3.448863 19 C 4.356716 3.553163 3.219128 4.153686 5.350732 20 C 3.841991 2.950563 4.045096 4.266067 4.516753 21 O 4.400595 3.455926 5.088021 5.106932 4.860046 22 O 5.207766 4.370941 3.713342 4.880717 6.258513 23 O 4.711537 3.702709 4.248662 4.883511 5.559260 6 7 8 9 10 6 H 0.000000 7 C 3.936981 0.000000 8 H 4.740760 1.113603 0.000000 9 H 4.602335 1.110433 1.805735 0.000000 10 C 3.331536 1.529732 2.185696 2.151037 0.000000 11 H 4.245357 2.176689 2.367256 2.688485 1.107368 12 H 3.337935 2.171711 3.055256 2.315049 1.113599 13 H 2.423652 3.456882 3.930801 4.276230 2.207433 14 H 4.296614 2.167608 2.509629 2.467162 3.482496 15 C 3.679780 3.062877 2.859110 4.171663 2.941509 16 H 3.771047 4.009734 3.873951 5.107205 3.563231 17 C 3.714300 3.108935 2.973953 4.150552 3.530011 18 H 3.529888 3.957317 3.989988 4.957197 4.268857 19 C 5.032091 3.170154 2.460559 4.161230 3.305022 20 C 5.119858 3.460043 2.906097 4.360839 4.284234 21 O 5.938892 4.152097 3.609858 4.867589 5.224964 22 O 5.758275 3.588183 2.803292 4.421914 3.491220 23 O 5.794097 3.631611 2.760201 4.517346 4.265972 11 12 13 14 15 11 H 0.000000 12 H 1.803904 0.000000 13 H 2.536360 2.599112 0.000000 14 H 4.292178 3.937076 4.839642 0.000000 15 C 3.172091 3.960000 2.693359 3.784178 0.000000 16 H 3.689327 4.493928 2.582685 4.788980 1.089545 17 C 4.050113 4.446903 3.617862 2.934055 1.405786 18 H 4.899229 5.061558 3.954305 3.444932 2.143917 19 C 3.131858 4.418472 3.690317 4.119798 1.509248 20 C 4.618374 5.269120 4.844939 3.015215 2.345857 21 O 5.623417 6.130612 5.961900 3.117340 3.551139 22 O 2.922238 4.551156 3.996774 4.958107 2.503944 23 O 4.246515 5.349100 4.896180 3.902602 2.385942 16 17 18 19 20 16 H 0.000000 17 C 2.203067 0.000000 18 H 2.533821 1.089072 0.000000 19 C 2.189916 2.307412 3.281224 0.000000 20 C 3.216551 1.485731 2.239896 2.267918 0.000000 21 O 4.400608 2.488001 2.946546 3.406241 1.224117 22 O 2.935389 3.498962 4.469996 1.223798 3.397126 23 O 3.164224 2.361362 3.287000 1.416322 1.418885 21 22 23 21 O 0.000000 22 O 4.442736 0.000000 23 O 2.269276 2.268417 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 2.050758 -1.457181 -0.057718 2 6 0 1.016765 -1.175764 0.836273 3 6 0 1.778752 0.849647 -0.699378 4 6 0 2.381966 -0.393572 -0.916460 5 1 0 2.522074 -2.438381 -0.139675 6 1 0 3.071731 -0.558723 -1.748826 7 6 0 1.026461 0.159771 1.537579 8 1 0 -0.038049 0.452337 1.683640 9 1 0 1.508494 0.070381 2.533930 10 6 0 1.774378 1.231911 0.743088 11 1 0 1.337956 2.230053 0.941862 12 1 0 2.844389 1.243778 1.051373 13 1 0 2.088707 1.629826 -1.405311 14 1 0 0.602668 -1.965055 1.474037 15 6 0 -0.377321 0.576736 -1.152542 16 1 0 -0.319137 1.045723 -2.134262 17 6 0 -0.549931 -0.805369 -0.962215 18 1 0 -0.339122 -1.466124 -1.801883 19 6 0 -1.384528 1.216874 -0.228643 20 6 0 -1.765156 -1.016872 -0.134030 21 8 0 -2.296806 -2.016981 0.330290 22 8 0 -1.491029 2.350667 0.219522 23 8 0 -2.336238 0.246202 0.168863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2413514 0.7881468 0.6201562 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.9216575441 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.161245992990E-02 A.U. after 16 cycles Convg = 0.4369D-08 -V/T = 1.0000 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 0.019712116 0.011938795 0.005653912 2 6 -0.023974066 0.007565665 -0.014624795 3 6 -0.024358480 0.008455012 0.004142969 4 6 0.000764947 -0.009418314 -0.000471071 5 1 0.003034933 -0.006667573 0.002826839 6 1 0.001585429 -0.003307164 0.005698555 7 6 0.007019099 -0.009375184 0.020428454 8 1 0.006689977 0.005284496 -0.001931127 9 1 -0.002282934 -0.002972671 -0.007476680 10 6 0.020324408 -0.014853523 -0.004947464 11 1 0.004943573 0.004757558 0.002969779 12 1 -0.005864290 0.005886788 -0.003934288 13 1 0.013057742 0.003879685 0.006581821 14 1 0.008224479 -0.008990234 0.003151721 15 6 0.011651910 -0.009433992 -0.012046379 16 1 -0.016639809 0.007337442 0.003509268 17 6 0.009456879 0.008339293 0.008772893 18 1 -0.013454550 -0.008970653 -0.012190955 19 6 -0.005714120 0.013204096 0.000816046 20 6 -0.008005786 -0.002212812 -0.011422889 21 8 0.003525479 0.010231991 0.007874681 22 8 0.004384621 -0.012912641 -0.000088381 23 8 -0.014081557 0.002233939 -0.003292909 ------------------------------------------------------------------- Cartesian Forces: Max 0.024358480 RMS 0.009720806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018912917 RMS 0.004957376 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08393 -0.00144 0.00111 0.00290 0.00603 Eigenvalues --- 0.00782 0.00978 0.01242 0.01462 0.01707 Eigenvalues --- 0.01872 0.02104 0.02450 0.02545 0.02803 Eigenvalues --- 0.02891 0.02992 0.03286 0.03378 0.03641 Eigenvalues --- 0.03699 0.03838 0.04006 0.04231 0.04329 Eigenvalues --- 0.04834 0.05787 0.06527 0.06750 0.07131 Eigenvalues --- 0.08225 0.08889 0.09603 0.09926 0.10269 Eigenvalues --- 0.11622 0.13134 0.14936 0.16097 0.19637 Eigenvalues --- 0.20077 0.21594 0.27693 0.27856 0.30903 Eigenvalues --- 0.31279 0.33887 0.35046 0.39112 0.39808 Eigenvalues --- 0.39890 0.40140 0.40196 0.40549 0.40641 Eigenvalues --- 0.41807 0.42659 0.44339 0.47867 0.49305 Eigenvalues --- 0.65934 0.94432 0.95398 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D30 1 -0.64314 -0.55452 0.13846 0.12654 0.11936 D74 D4 D65 D29 R1 1 -0.11192 -0.10916 0.09732 0.09656 0.09308 RFO step: Lambda0=6.557354898D-05 Lambda=-4.06568708D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.08103822 RMS(Int)= 0.00225272 Iteration 2 RMS(Cart)= 0.00283324 RMS(Int)= 0.00087262 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00087262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63720 -0.00716 0.00000 -0.01525 -0.01458 2.62262 R2 2.65801 0.00366 0.00000 -0.00372 -0.00380 2.65421 R3 2.06284 0.00304 0.00000 0.00696 0.00696 2.06980 R4 2.85066 -0.00605 0.00000 -0.02820 -0.02814 2.82252 R5 2.07113 0.00479 0.00000 0.00515 0.00515 2.07628 R6 4.56136 -0.01891 0.00000 0.04086 0.04080 4.60217 R7 2.64331 0.00489 0.00000 0.07373 0.07299 2.71630 R8 2.81997 0.00320 0.00000 -0.00563 -0.00518 2.81479 R9 2.07276 0.00525 0.00000 0.00367 0.00367 2.07643 R10 4.19523 -0.01581 0.00000 -0.19738 -0.19804 3.99719 R11 2.06654 0.00382 0.00000 0.00247 0.00247 2.06901 R12 2.10441 0.00744 0.00000 0.01202 0.01202 2.11642 R13 2.09841 0.00666 0.00000 0.01267 0.01267 2.11109 R14 2.89077 -0.00022 0.00000 -0.00369 -0.00292 2.88786 R15 2.09262 0.00691 0.00000 0.01195 0.01195 2.10457 R16 2.10440 0.00790 0.00000 0.01094 0.01094 2.11533 R17 2.05894 0.00452 0.00000 0.00602 0.00602 2.06496 R18 2.65655 -0.00038 0.00000 0.00366 0.00349 2.66004 R19 2.85207 -0.00434 0.00000 -0.00828 -0.00892 2.84315 R20 2.05805 0.00421 0.00000 -0.00007 -0.00007 2.05798 R21 2.80763 -0.00438 0.00000 -0.01283 -0.01219 2.79544 R22 2.31264 -0.01139 0.00000 -0.00338 -0.00338 2.30926 R23 2.67646 -0.00898 0.00000 -0.01698 -0.01738 2.65908 R24 2.31325 -0.01124 0.00000 -0.00413 -0.00413 2.30912 R25 2.68130 -0.00695 0.00000 -0.00075 -0.00028 2.68102 A1 1.99664 0.00612 0.00000 0.03203 0.03227 2.02891 A2 2.15227 -0.00381 0.00000 -0.01915 -0.01934 2.13294 A3 2.13198 -0.00238 0.00000 -0.01380 -0.01393 2.11805 A4 2.06189 0.00534 0.00000 0.03212 0.02926 2.09114 A5 2.10306 0.00124 0.00000 0.01090 0.00736 2.11043 A6 1.60534 -0.00654 0.00000 -0.04957 -0.04830 1.55705 A7 1.94925 0.00126 0.00000 0.02897 0.02726 1.97651 A8 1.78719 -0.00396 0.00000 -0.04118 -0.04124 1.74595 A9 1.87428 -0.00215 0.00000 -0.02824 -0.02766 1.84662 A10 1.95946 0.00554 0.00000 0.01847 0.01696 1.97642 A11 1.99373 0.00303 0.00000 0.02139 0.02063 2.01436 A12 1.85238 -0.00525 0.00000 -0.02625 -0.02614 1.82624 A13 2.02722 0.00284 0.00000 0.01512 0.01455 2.04177 A14 1.79872 -0.00780 0.00000 -0.01243 -0.01213 1.78659 A15 1.80340 -0.00166 0.00000 -0.03168 -0.03119 1.77221 A16 2.06665 -0.00483 0.00000 -0.01209 -0.01347 2.05318 A17 2.09328 0.00339 0.00000 0.01519 0.01549 2.10877 A18 2.12276 0.00139 0.00000 -0.00430 -0.00393 2.11882 A19 1.86234 0.00106 0.00000 0.01585 0.01556 1.87789 A20 1.92694 -0.00271 0.00000 -0.01844 -0.01789 1.90905 A21 1.96296 0.00186 0.00000 0.01604 0.01550 1.97846 A22 1.89486 -0.00046 0.00000 -0.01406 -0.01407 1.88078 A23 1.92981 -0.00090 0.00000 -0.00602 -0.00609 1.92373 A24 1.88619 0.00102 0.00000 0.00527 0.00545 1.89164 A25 1.90068 0.00130 0.00000 0.02093 0.02060 1.92128 A26 1.98839 -0.00091 0.00000 -0.01642 -0.01588 1.97251 A27 1.84161 0.00052 0.00000 0.00490 0.00450 1.84611 A28 1.92391 0.00103 0.00000 -0.00453 -0.00466 1.91925 A29 1.91078 -0.00166 0.00000 -0.00251 -0.00226 1.90852 A30 1.89587 -0.00040 0.00000 -0.00191 -0.00196 1.89392 A31 1.65003 -0.00628 0.00000 -0.03407 -0.03442 1.61561 A32 1.78490 0.00140 0.00000 0.06128 0.06146 1.84636 A33 2.06126 -0.00265 0.00000 -0.09230 -0.09325 1.96801 A34 2.15524 0.00219 0.00000 0.01753 0.01744 2.17269 A35 1.98739 0.00327 0.00000 0.02395 0.02068 2.00806 A36 1.82573 0.00080 0.00000 0.00828 0.00979 1.83552 A37 1.74370 0.00163 0.00000 -0.00782 -0.00899 1.73471 A38 1.93449 -0.00460 0.00000 -0.05183 -0.05131 1.88317 A39 1.66465 -0.00596 0.00000 -0.05202 -0.05070 1.61395 A40 2.05821 0.00388 0.00000 0.04974 0.04939 2.10760 A41 1.89216 -0.00139 0.00000 -0.00229 -0.00433 1.88782 A42 2.09639 0.00361 0.00000 0.02967 0.02572 2.12211 A43 2.31204 0.00878 0.00000 0.01707 0.01763 2.32966 A44 1.90663 -0.00229 0.00000 -0.00050 -0.00167 1.90496 A45 2.06427 -0.00652 0.00000 -0.01680 -0.01625 2.04802 A46 2.32263 0.00831 0.00000 0.02595 0.02562 2.34825 A47 1.89809 -0.00165 0.00000 -0.00142 -0.00074 1.89735 A48 2.06180 -0.00668 0.00000 -0.02468 -0.02502 2.03678 A49 1.85430 0.00497 0.00000 0.01233 0.01189 1.86619 D1 -0.76024 0.00905 0.00000 0.08747 0.08830 -0.67194 D2 3.02277 -0.00468 0.00000 -0.04471 -0.04452 2.97825 D3 1.07577 0.00178 0.00000 0.01806 0.01729 1.09306 D4 2.45281 0.01024 0.00000 0.10203 0.10293 2.55575 D5 -0.04736 -0.00349 0.00000 -0.03015 -0.02989 -0.07725 D6 -1.99436 0.00297 0.00000 0.03262 0.03192 -1.96244 D7 0.12555 -0.00084 0.00000 -0.04950 -0.04918 0.07638 D8 -2.98262 0.00077 0.00000 -0.00939 -0.00899 -2.99161 D9 -3.08657 -0.00208 0.00000 -0.06415 -0.06395 3.13267 D10 0.08844 -0.00048 0.00000 -0.02404 -0.02376 0.06468 D11 2.56860 -0.00796 0.00000 -0.03233 -0.03314 2.53546 D12 -1.65863 -0.00935 0.00000 -0.04981 -0.05063 -1.70926 D13 0.44968 -0.00868 0.00000 -0.04514 -0.04590 0.40378 D14 -1.16114 0.00445 0.00000 0.08232 0.08301 -1.07813 D15 0.89481 0.00306 0.00000 0.06483 0.06552 0.96033 D16 3.00313 0.00373 0.00000 0.06950 0.07024 3.07337 D17 0.83947 0.00037 0.00000 0.03977 0.03978 0.87925 D18 2.89542 -0.00102 0.00000 0.02229 0.02228 2.91770 D19 -1.27945 -0.00035 0.00000 0.02696 0.02701 -1.25244 D20 -1.58564 -0.00109 0.00000 0.05876 0.05788 -1.52776 D21 0.59799 0.00221 0.00000 0.08757 0.08620 0.68419 D22 2.78144 0.00138 0.00000 0.07380 0.07386 2.85529 D23 0.49809 0.00202 0.00000 0.07186 0.07146 0.56955 D24 2.68171 0.00531 0.00000 0.10067 0.09978 2.78149 D25 -1.41802 0.00449 0.00000 0.08690 0.08744 -1.33058 D26 2.55283 0.00069 0.00000 0.07350 0.07301 2.62584 D27 -1.54673 0.00398 0.00000 0.10231 0.10133 -1.44540 D28 0.63672 0.00316 0.00000 0.08854 0.08899 0.72571 D29 0.78212 -0.00913 0.00000 -0.03230 -0.03283 0.74929 D30 -2.39348 -0.01073 0.00000 -0.07273 -0.07288 -2.46636 D31 3.13759 0.00405 0.00000 0.03173 0.03174 -3.11385 D32 -0.03801 0.00245 0.00000 -0.00870 -0.00831 -0.04632 D33 -1.17053 0.00036 0.00000 -0.01179 -0.01175 -1.18228 D34 1.93706 -0.00123 0.00000 -0.05222 -0.05180 1.88526 D35 -1.02533 0.00896 0.00000 0.06915 0.06901 -0.95632 D36 3.10252 0.00728 0.00000 0.07072 0.07083 -3.10984 D37 1.02444 0.00795 0.00000 0.07909 0.07917 1.10361 D38 2.91841 -0.00462 0.00000 0.00076 0.00042 2.91883 D39 0.76308 -0.00630 0.00000 0.00233 0.00224 0.76532 D40 -1.31500 -0.00563 0.00000 0.01070 0.01058 -1.30442 D41 0.96051 0.00097 0.00000 0.03977 0.03906 0.99958 D42 -1.19482 -0.00071 0.00000 0.04134 0.04088 -1.15394 D43 3.01028 -0.00005 0.00000 0.04971 0.04923 3.05951 D44 -1.77876 0.00107 0.00000 0.03234 0.03301 -1.74575 D45 0.41528 0.00170 0.00000 0.05533 0.05536 0.47064 D46 2.40707 0.00238 0.00000 0.06327 0.06063 2.46770 D47 2.44200 0.00058 0.00000 0.02821 0.02995 2.47195 D48 -1.64715 0.00121 0.00000 0.05120 0.05230 -1.59484 D49 0.34464 0.00188 0.00000 0.05914 0.05758 0.40222 D50 0.32445 0.00138 0.00000 0.02982 0.03117 0.35562 D51 2.51849 0.00201 0.00000 0.05280 0.05352 2.57201 D52 -1.77290 0.00269 0.00000 0.06075 0.05879 -1.71411 D53 0.41523 -0.00092 0.00000 -0.02107 -0.02195 0.39329 D54 2.60852 -0.00047 0.00000 -0.03035 -0.03094 2.57758 D55 -1.59015 -0.00136 0.00000 -0.03704 -0.03757 -1.62772 D56 -1.66472 -0.00289 0.00000 -0.04766 -0.04796 -1.71268 D57 0.52857 -0.00243 0.00000 -0.05693 -0.05695 0.47162 D58 2.61308 -0.00333 0.00000 -0.06362 -0.06358 2.54950 D59 2.54679 -0.00243 0.00000 -0.03030 -0.03068 2.51610 D60 -1.54311 -0.00197 0.00000 -0.03958 -0.03968 -1.58279 D61 0.54140 -0.00287 0.00000 -0.04627 -0.04631 0.49510 D62 0.58945 0.00307 0.00000 -0.04248 -0.04428 0.54517 D63 -1.50643 0.00564 0.00000 0.00211 0.00179 -1.50464 D64 2.31932 -0.00308 0.00000 -0.10199 -0.10289 2.21643 D65 2.40360 -0.00296 0.00000 -0.03354 -0.03422 2.36939 D66 0.30773 -0.00039 0.00000 0.01105 0.01185 0.31957 D67 -2.14971 -0.00912 0.00000 -0.09305 -0.09283 -2.24255 D68 -1.56948 0.00505 0.00000 0.02933 0.02812 -1.54136 D69 2.61783 0.00762 0.00000 0.07392 0.07418 2.69201 D70 0.16040 -0.00110 0.00000 -0.03018 -0.03050 0.12989 D71 0.86477 -0.00075 0.00000 0.00247 0.00261 0.86737 D72 -2.25180 0.00084 0.00000 0.01463 0.01523 -2.23657 D73 -1.04700 0.00687 0.00000 0.09064 0.09118 -0.95582 D74 2.11962 0.00846 0.00000 0.10280 0.10380 2.22343 D75 2.83410 0.00019 0.00000 0.03744 0.03689 2.87099 D76 -0.28247 0.00179 0.00000 0.04960 0.04952 -0.23295 D77 -1.30632 0.00056 0.00000 -0.01992 -0.01995 -1.32627 D78 1.79397 -0.00036 0.00000 -0.02523 -0.02511 1.76886 D79 -3.09224 0.00121 0.00000 0.00762 0.00801 -3.08423 D80 0.00805 0.00029 0.00000 0.00230 0.00285 0.01091 D81 0.75110 -0.00780 0.00000 -0.10802 -0.10848 0.64262 D82 -2.43180 -0.00872 0.00000 -0.11333 -0.11364 -2.54543 D83 0.28831 -0.00094 0.00000 -0.04778 -0.04772 0.24059 D84 -2.83232 0.00015 0.00000 -0.03811 -0.03793 -2.87024 D85 -0.18532 0.00013 0.00000 0.02781 0.02745 -0.15787 D86 2.92207 -0.00025 0.00000 0.02469 0.02459 2.94666 Item Value Threshold Converged? Maximum Force 0.018913 0.000450 NO RMS Force 0.004957 0.000300 NO Maximum Displacement 0.372762 0.001800 NO RMS Displacement 0.081681 0.001200 NO Predicted change in Energy=-2.227961D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.192524 2.770391 -0.260054 2 6 0 -1.152529 3.118654 -1.110465 3 6 0 -1.514744 4.730969 1.008304 4 6 0 -2.360681 3.576177 0.878006 5 1 0 -2.798620 1.871618 -0.416624 6 1 0 -3.062802 3.291303 1.668332 7 6 0 -0.855761 4.559404 -1.369395 8 1 0 0.253217 4.660488 -1.488840 9 1 0 -1.331749 4.868845 -2.331517 10 6 0 -1.354874 5.488995 -0.263906 11 1 0 -0.673230 6.364318 -0.166533 12 1 0 -2.377117 5.862022 -0.526386 13 1 0 -1.658418 5.319774 1.924833 14 1 0 -0.854166 2.459103 -1.936995 15 6 0 0.424074 3.941703 1.311961 16 1 0 0.373320 4.101281 2.391784 17 6 0 0.424485 2.677836 0.692226 18 1 0 0.081214 1.794420 1.228640 19 6 0 1.490934 4.729086 0.601012 20 6 0 1.572181 2.621407 -0.239376 21 8 0 1.987312 1.795945 -1.039002 22 8 0 1.761906 5.919423 0.546489 23 8 0 2.275352 3.851687 -0.170263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387831 0.000000 3 C 2.431457 2.686995 0.000000 4 C 1.404545 2.371281 1.437404 0.000000 5 H 1.095290 2.178562 3.443058 2.184807 0.000000 6 H 2.178854 3.376487 2.214669 1.094871 2.536206 7 C 2.493620 1.493612 2.473287 2.877904 3.450604 8 H 3.326263 2.120504 3.060455 3.689194 4.270966 9 H 3.071710 2.141555 3.347672 3.609810 3.847324 10 C 2.844728 2.525098 1.489524 2.444276 3.897839 11 H 3.902988 3.413953 2.180876 3.422321 4.976363 12 H 3.108567 3.060528 2.092425 2.682848 4.014105 13 H 3.399758 3.783370 1.098799 2.151546 4.321142 14 H 2.168002 1.098718 3.777900 3.382554 2.537237 15 C 3.269524 3.005201 2.115222 2.841968 4.202263 16 H 3.922635 3.944556 2.423904 3.168914 4.787459 17 C 2.786420 2.435362 2.841808 2.932350 3.502562 18 H 2.887666 2.957555 3.349471 3.043099 3.317574 19 C 4.259787 3.537024 3.033149 4.029995 5.253664 20 C 3.767708 2.903462 3.941582 4.198515 4.438187 21 O 4.362033 3.407824 5.007018 5.074365 4.826824 22 O 5.119026 4.368493 3.515982 4.753570 6.173387 23 O 4.597736 3.629281 4.065340 4.761047 5.452207 6 7 8 9 10 6 H 0.000000 7 C 3.963193 0.000000 8 H 4.778952 1.119962 0.000000 9 H 4.635081 1.117138 1.807107 0.000000 10 C 3.388276 1.528188 2.184683 2.158735 0.000000 11 H 4.303511 2.176675 2.347305 2.712425 1.113693 12 H 3.448993 2.173017 3.047730 2.310344 1.119387 13 H 2.480481 3.474819 3.967640 4.292618 2.216158 14 H 4.309178 2.175646 2.504642 2.488090 3.497167 15 C 3.564873 3.034667 2.896607 4.149391 2.835864 16 H 3.603662 3.983339 3.922548 5.079960 3.459060 17 C 3.672913 3.070766 2.952505 4.126488 3.461635 18 H 3.509818 3.908049 3.953306 4.911545 4.235555 19 C 4.893149 3.068921 2.429842 4.072690 3.069881 20 C 5.056795 3.305703 2.731058 4.226209 4.097720 21 O 5.921942 3.978558 3.378616 4.704198 5.040793 22 O 5.607437 3.517448 2.829068 4.354002 3.249049 23 O 5.673654 3.426755 2.545945 4.326293 3.983476 11 12 13 14 15 11 H 0.000000 12 H 1.812465 0.000000 13 H 2.536825 2.611329 0.000000 14 H 4.291618 3.986107 4.872779 0.000000 15 C 3.042875 3.861841 2.571277 3.793114 0.000000 16 H 3.572336 4.379593 2.414689 4.789760 1.092730 17 C 3.941141 4.412825 3.582965 2.931825 1.407633 18 H 4.837320 5.066448 3.992384 3.367192 2.176079 19 C 2.818992 4.185259 3.466963 4.134464 1.504531 20 C 4.365382 5.116729 4.733049 2.965706 2.338371 21 O 5.358145 5.986985 5.873077 3.052895 3.546127 22 O 2.576085 4.276198 3.736044 4.998534 2.507413 23 O 3.873947 5.080722 4.692467 3.854156 2.373251 16 17 18 19 20 16 H 0.000000 17 C 2.217502 0.000000 18 H 2.599970 1.089036 0.000000 19 C 2.202287 2.313711 3.315643 0.000000 20 C 3.248123 1.479281 2.249880 2.270498 0.000000 21 O 4.437324 2.493453 2.962332 3.396962 1.221934 22 O 2.939205 3.509675 4.506185 1.222007 3.395657 23 O 3.200642 2.355317 3.317155 1.407126 1.418737 21 22 23 21 O 0.000000 22 O 4.423535 0.000000 23 O 2.250277 2.247864 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 2.039809 -1.428605 -0.087957 2 6 0 1.013614 -1.236877 0.826504 3 6 0 1.699999 0.918681 -0.623456 4 6 0 2.374226 -0.323091 -0.887177 5 1 0 2.509948 -2.405880 -0.241460 6 1 0 3.071547 -0.426874 -1.724861 7 6 0 0.901171 0.062198 1.554951 8 1 0 -0.188676 0.277090 1.697675 9 1 0 1.363938 -0.038856 2.566699 10 6 0 1.578092 1.224317 0.829268 11 1 0 1.026955 2.170959 1.030337 12 1 0 2.626322 1.336498 1.205641 13 1 0 1.969358 1.751782 -1.287345 14 1 0 0.586315 -2.083528 1.381282 15 6 0 -0.309248 0.565049 -1.182060 16 1 0 -0.181333 1.066072 -2.144698 17 6 0 -0.512633 -0.818892 -1.024670 18 1 0 -0.264451 -1.512991 -1.826313 19 6 0 -1.295446 1.216256 -0.250955 20 6 0 -1.704293 -1.015681 -0.170566 21 8 0 -2.268147 -1.991053 0.302551 22 8 0 -1.405571 2.346371 0.200723 23 8 0 -2.230241 0.255382 0.176695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2331858 0.8343753 0.6507707 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.7420859486 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.203981813963E-01 A.U. after 16 cycles Convg = 0.5830D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007005198 0.010454576 0.013453682 2 6 -0.008801644 0.002547464 -0.007135115 3 6 -0.030057507 -0.022706270 0.000729543 4 6 0.019962000 0.016746046 -0.002621018 5 1 0.002452995 -0.004251787 0.002374138 6 1 0.002136919 -0.000895454 0.002794715 7 6 0.005885239 -0.002231600 0.011635343 8 1 0.003380661 0.003393893 -0.002001771 9 1 -0.001227480 -0.001715453 -0.004224609 10 6 0.009649681 -0.011421806 -0.003940701 11 1 0.003128789 0.002225721 0.002243015 12 1 -0.002134230 0.004681000 -0.002943463 13 1 0.007772286 0.001800464 0.002706255 14 1 0.005539445 -0.006205893 0.002997392 15 6 0.000238551 -0.000068877 -0.004031625 16 1 -0.010139940 0.002567667 0.002420039 17 6 0.004969184 0.004112344 0.000113916 18 1 -0.009129526 -0.005172427 -0.010181238 19 6 -0.004210791 0.008012374 0.001284598 20 6 -0.005788446 -0.000703622 -0.006023748 21 8 0.002576798 0.003593150 0.003937702 22 8 0.003728774 -0.005113299 0.001202589 23 8 -0.006936957 0.000351787 -0.004789637 ------------------------------------------------------------------- Cartesian Forces: Max 0.030057507 RMS 0.007593352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026556988 RMS 0.003884102 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08378 -0.00314 0.00185 0.00363 0.00620 Eigenvalues --- 0.00775 0.00982 0.01239 0.01459 0.01719 Eigenvalues --- 0.01846 0.02101 0.02481 0.02687 0.02781 Eigenvalues --- 0.02880 0.03045 0.03323 0.03459 0.03617 Eigenvalues --- 0.03699 0.03839 0.03983 0.04192 0.04416 Eigenvalues --- 0.04774 0.05803 0.06459 0.06729 0.07126 Eigenvalues --- 0.08181 0.08762 0.09608 0.09936 0.10240 Eigenvalues --- 0.11563 0.13197 0.15007 0.16067 0.19575 Eigenvalues --- 0.20159 0.22205 0.27691 0.29051 0.30938 Eigenvalues --- 0.31372 0.33898 0.35042 0.39098 0.39805 Eigenvalues --- 0.39889 0.40139 0.40202 0.40552 0.40638 Eigenvalues --- 0.41907 0.42645 0.44337 0.47826 0.49262 Eigenvalues --- 0.66027 0.94431 0.95423 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D30 1 -0.66941 -0.54093 0.12916 0.12798 0.11260 D74 R7 D4 D29 R1 1 -0.10133 0.09795 -0.09717 0.09634 0.09363 RFO step: Lambda0=7.378455529D-04 Lambda=-2.85455171D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.674 Iteration 1 RMS(Cart)= 0.09157451 RMS(Int)= 0.00347327 Iteration 2 RMS(Cart)= 0.00415344 RMS(Int)= 0.00115730 Iteration 3 RMS(Cart)= 0.00000590 RMS(Int)= 0.00115729 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62262 -0.00086 0.00000 -0.00790 -0.00618 2.61644 R2 2.65421 -0.00301 0.00000 0.01062 0.01210 2.66630 R3 2.06980 0.00179 0.00000 0.00541 0.00541 2.07521 R4 2.82252 -0.00245 0.00000 0.00835 0.00763 2.83015 R5 2.07628 0.00297 0.00000 0.00333 0.00333 2.07961 R6 4.60217 -0.01902 0.00000 -0.14542 -0.14541 4.45676 R7 2.71630 -0.02656 0.00000 -0.13188 -0.13215 2.58415 R8 2.81479 0.00327 0.00000 0.00875 0.00927 2.82406 R9 2.07643 0.00221 0.00000 0.00810 0.00810 2.08452 R10 3.99719 -0.01247 0.00000 0.04081 0.03980 4.03699 R11 2.06901 0.00088 0.00000 0.00704 0.00704 2.07604 R12 2.11642 0.00387 0.00000 0.00717 0.00717 2.12359 R13 2.11109 0.00369 0.00000 0.00903 0.00903 2.12012 R14 2.88786 -0.00217 0.00000 -0.00837 -0.00887 2.87899 R15 2.10457 0.00386 0.00000 0.00992 0.00992 2.11450 R16 2.11533 0.00420 0.00000 0.00884 0.00884 2.12417 R17 2.06496 0.00324 0.00000 0.00474 0.00474 2.06970 R18 2.66004 0.00094 0.00000 -0.01394 -0.01502 2.64502 R19 2.84315 -0.00106 0.00000 -0.00116 -0.00168 2.84147 R20 2.05798 0.00206 0.00000 0.00032 0.00032 2.05830 R21 2.79544 -0.00231 0.00000 0.00025 0.00052 2.79596 R22 2.30926 -0.00421 0.00000 -0.00015 -0.00015 2.30911 R23 2.65908 -0.00120 0.00000 0.01601 0.01609 2.67517 R24 2.30912 -0.00413 0.00000 0.00161 0.00161 2.31073 R25 2.68102 -0.00203 0.00000 -0.00759 -0.00697 2.67405 A1 2.02891 0.00141 0.00000 0.02222 0.02201 2.05092 A2 2.13294 -0.00098 0.00000 -0.00865 -0.00874 2.12420 A3 2.11805 -0.00049 0.00000 -0.01581 -0.01587 2.10218 A4 2.09114 0.00033 0.00000 0.01163 0.00931 2.10045 A5 2.11043 0.00314 0.00000 0.00970 0.00747 2.11790 A6 1.55705 -0.00642 0.00000 -0.03727 -0.03684 1.52021 A7 1.97651 0.00045 0.00000 0.02598 0.02494 2.00145 A8 1.74595 0.00086 0.00000 -0.01257 -0.01269 1.73326 A9 1.84662 -0.00239 0.00000 -0.04861 -0.04797 1.79865 A10 1.97642 0.00416 0.00000 0.05853 0.05620 2.03261 A11 2.01436 0.00048 0.00000 0.02965 0.02878 2.04314 A12 1.82624 -0.00244 0.00000 -0.06451 -0.06508 1.76117 A13 2.04177 0.00085 0.00000 -0.01060 -0.01357 2.02820 A14 1.78659 -0.00419 0.00000 -0.03512 -0.03354 1.75305 A15 1.77221 -0.00107 0.00000 -0.00986 -0.00899 1.76323 A16 2.05318 0.00317 0.00000 0.01436 0.01200 2.06518 A17 2.10877 -0.00008 0.00000 -0.01792 -0.01718 2.09159 A18 2.11882 -0.00312 0.00000 0.00077 0.00154 2.12037 A19 1.87789 0.00110 0.00000 0.01035 0.01138 1.88928 A20 1.90905 0.00044 0.00000 -0.00715 -0.00705 1.90200 A21 1.97846 -0.00260 0.00000 -0.00322 -0.00513 1.97333 A22 1.88078 -0.00112 0.00000 -0.01621 -0.01648 1.86430 A23 1.92373 0.00126 0.00000 0.00891 0.00890 1.93262 A24 1.89164 0.00095 0.00000 0.00629 0.00736 1.89900 A25 1.92128 0.00164 0.00000 0.02866 0.02775 1.94902 A26 1.97251 -0.00048 0.00000 -0.01770 -0.01799 1.95452 A27 1.84611 0.00004 0.00000 -0.00109 -0.00047 1.84564 A28 1.91925 -0.00005 0.00000 0.00137 0.00192 1.92117 A29 1.90852 -0.00087 0.00000 -0.00503 -0.00501 1.90351 A30 1.89392 -0.00034 0.00000 -0.00677 -0.00701 1.88691 A31 1.61561 -0.00314 0.00000 -0.01508 -0.01307 1.60254 A32 1.84636 -0.00061 0.00000 0.00531 0.00266 1.84902 A33 1.96801 -0.00004 0.00000 -0.04891 -0.04871 1.91930 A34 2.17269 0.00093 0.00000 0.01961 0.01893 2.19162 A35 2.00806 0.00171 0.00000 0.01753 0.01621 2.02427 A36 1.83552 0.00037 0.00000 0.00533 0.00585 1.84136 A37 1.73471 0.00071 0.00000 0.05702 0.05536 1.79008 A38 1.88317 -0.00324 0.00000 -0.12323 -0.12398 1.75919 A39 1.61395 -0.00326 0.00000 -0.02366 -0.02229 1.59166 A40 2.10760 0.00151 0.00000 0.05268 0.05398 2.16158 A41 1.88782 0.00051 0.00000 0.00897 0.00823 1.89605 A42 2.12211 0.00152 0.00000 -0.00173 -0.00794 2.11417 A43 2.32966 0.00463 0.00000 0.00984 0.01055 2.34021 A44 1.90496 -0.00201 0.00000 -0.00001 -0.00142 1.90354 A45 2.04802 -0.00265 0.00000 -0.00985 -0.00916 2.03885 A46 2.34825 0.00440 0.00000 0.00503 0.00514 2.35338 A47 1.89735 -0.00144 0.00000 -0.00170 -0.00200 1.89535 A48 2.03678 -0.00297 0.00000 -0.00275 -0.00266 2.03412 A49 1.86619 0.00295 0.00000 0.00595 0.00520 1.87139 D1 -0.67194 0.00552 0.00000 0.08681 0.08699 -0.58495 D2 2.97825 -0.00345 0.00000 -0.02714 -0.02674 2.95151 D3 1.09306 0.00282 0.00000 0.05175 0.05148 1.14454 D4 2.55575 0.00633 0.00000 0.11675 0.11687 2.67262 D5 -0.07725 -0.00264 0.00000 0.00280 0.00315 -0.07410 D6 -1.96244 0.00362 0.00000 0.08170 0.08137 -1.88108 D7 0.07638 -0.00039 0.00000 -0.02665 -0.02687 0.04951 D8 -2.99161 0.00036 0.00000 0.01569 0.01573 -2.97588 D9 3.13267 -0.00121 0.00000 -0.05596 -0.05601 3.07666 D10 0.06468 -0.00047 0.00000 -0.01362 -0.01342 0.05127 D11 2.53546 -0.00653 0.00000 -0.03092 -0.03098 2.50448 D12 -1.70926 -0.00701 0.00000 -0.04823 -0.04804 -1.75730 D13 0.40378 -0.00723 0.00000 -0.04746 -0.04707 0.35671 D14 -1.07813 0.00255 0.00000 0.07069 0.07108 -1.00705 D15 0.96033 0.00207 0.00000 0.05338 0.05403 1.01436 D16 3.07337 0.00185 0.00000 0.05415 0.05500 3.12837 D17 0.87925 0.00043 0.00000 0.01764 0.01785 0.89709 D18 2.91770 -0.00005 0.00000 0.00033 0.00079 2.91850 D19 -1.25244 -0.00027 0.00000 0.00110 0.00176 -1.25068 D20 -1.52776 0.00327 0.00000 0.09164 0.09331 -1.43445 D21 0.68419 0.00392 0.00000 0.12668 0.12530 0.80949 D22 2.85529 0.00330 0.00000 0.08115 0.08410 2.93939 D23 0.56955 0.00242 0.00000 0.09506 0.09541 0.66496 D24 2.78149 0.00306 0.00000 0.13011 0.12740 2.90889 D25 -1.33058 0.00245 0.00000 0.08458 0.08620 -1.24438 D26 2.62584 0.00244 0.00000 0.10137 0.10178 2.72762 D27 -1.44540 0.00308 0.00000 0.13641 0.13377 -1.31163 D28 0.72571 0.00247 0.00000 0.09088 0.09257 0.81828 D29 0.74929 -0.00512 0.00000 -0.06508 -0.06621 0.68308 D30 -2.46636 -0.00573 0.00000 -0.10852 -0.11037 -2.57672 D31 -3.11385 0.00187 0.00000 0.02364 0.02572 -3.08814 D32 -0.04632 0.00126 0.00000 -0.01979 -0.01844 -0.06475 D33 -1.18228 -0.00068 0.00000 -0.01370 -0.01232 -1.19460 D34 1.88526 -0.00129 0.00000 -0.05713 -0.05648 1.82878 D35 -0.95632 0.00392 0.00000 0.09925 0.10048 -0.85584 D36 -3.10984 0.00309 0.00000 0.08869 0.09031 -3.01953 D37 1.10361 0.00375 0.00000 0.10743 0.10881 1.21242 D38 2.91883 -0.00306 0.00000 -0.00921 -0.00889 2.90994 D39 0.76532 -0.00388 0.00000 -0.01977 -0.01906 0.74626 D40 -1.30442 -0.00322 0.00000 -0.00103 -0.00056 -1.30498 D41 0.99958 0.00047 0.00000 0.02885 0.02705 1.02662 D42 -1.15394 -0.00035 0.00000 0.01828 0.01688 -1.13706 D43 3.05951 0.00031 0.00000 0.03703 0.03537 3.09488 D44 -1.74575 0.00260 0.00000 0.11106 0.11078 -1.63497 D45 0.47064 0.00221 0.00000 0.12769 0.12673 0.59737 D46 2.46770 0.00227 0.00000 0.11268 0.11147 2.57917 D47 2.47195 0.00069 0.00000 0.08613 0.08540 2.55736 D48 -1.59484 0.00030 0.00000 0.10277 0.10136 -1.49348 D49 0.40222 0.00036 0.00000 0.08775 0.08609 0.48831 D50 0.35562 0.00172 0.00000 0.11448 0.11493 0.47055 D51 2.57201 0.00133 0.00000 0.13112 0.13088 2.70289 D52 -1.71411 0.00139 0.00000 0.11610 0.11562 -1.59849 D53 0.39329 -0.00174 0.00000 -0.06622 -0.06543 0.32786 D54 2.57758 -0.00123 0.00000 -0.06772 -0.06738 2.51019 D55 -1.62772 -0.00221 0.00000 -0.07825 -0.07783 -1.70555 D56 -1.71268 -0.00228 0.00000 -0.08375 -0.08303 -1.79570 D57 0.47162 -0.00178 0.00000 -0.08525 -0.08498 0.38663 D58 2.54950 -0.00276 0.00000 -0.09577 -0.09543 2.45407 D59 2.51610 -0.00221 0.00000 -0.07295 -0.07254 2.44357 D60 -1.58279 -0.00170 0.00000 -0.07445 -0.07449 -1.65728 D61 0.49510 -0.00268 0.00000 -0.08498 -0.08494 0.41016 D62 0.54517 0.00208 0.00000 -0.08333 -0.08544 0.45974 D63 -1.50464 0.00490 0.00000 0.00329 0.00323 -1.50140 D64 2.21643 -0.00107 0.00000 -0.08713 -0.08803 2.12840 D65 2.36939 -0.00205 0.00000 -0.08958 -0.09149 2.27789 D66 0.31957 0.00077 0.00000 -0.00295 -0.00282 0.31675 D67 -2.24255 -0.00520 0.00000 -0.09337 -0.09408 -2.33663 D68 -1.54136 0.00224 0.00000 -0.03256 -0.03399 -1.57534 D69 2.69201 0.00506 0.00000 0.05406 0.05469 2.74670 D70 0.12989 -0.00091 0.00000 -0.03636 -0.03658 0.09332 D71 0.86737 0.00116 0.00000 0.07984 0.08132 0.94870 D72 -2.23657 0.00225 0.00000 0.08084 0.08274 -2.15382 D73 -0.95582 0.00412 0.00000 0.11766 0.11741 -0.83841 D74 2.22343 0.00521 0.00000 0.11866 0.11883 2.34225 D75 2.87099 0.00063 0.00000 0.06520 0.06442 2.93541 D76 -0.23295 0.00172 0.00000 0.06621 0.06584 -0.16711 D77 -1.32627 0.00033 0.00000 0.03450 0.03334 -1.29292 D78 1.76886 -0.00010 0.00000 0.05115 0.04994 1.81880 D79 -3.08423 0.00064 0.00000 -0.01868 -0.01841 -3.10263 D80 0.01091 0.00022 0.00000 -0.00202 -0.00182 0.00909 D81 0.64262 -0.00538 0.00000 -0.13172 -0.13119 0.51143 D82 -2.54543 -0.00581 0.00000 -0.11507 -0.11459 -2.66003 D83 0.24059 -0.00120 0.00000 -0.06734 -0.06707 0.17353 D84 -2.87024 -0.00048 0.00000 -0.06696 -0.06638 -2.93662 D85 -0.15787 0.00048 0.00000 0.04352 0.04320 -0.11467 D86 2.94666 0.00035 0.00000 0.05704 0.05659 3.00325 Item Value Threshold Converged? Maximum Force 0.026557 0.000450 NO RMS Force 0.003884 0.000300 NO Maximum Displacement 0.434064 0.001800 NO RMS Displacement 0.091682 0.001200 NO Predicted change in Energy=-2.114877D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152676 2.764708 -0.183278 2 6 0 -1.160419 3.078906 -1.096356 3 6 0 -1.549972 4.756817 0.982914 4 6 0 -2.325830 3.632770 0.915476 5 1 0 -2.713246 1.822208 -0.241576 6 1 0 -2.989067 3.342890 1.741913 7 6 0 -0.833726 4.509342 -1.396493 8 1 0 0.275818 4.591136 -1.554772 9 1 0 -1.321892 4.799804 -2.363979 10 6 0 -1.295104 5.468333 -0.306310 11 1 0 -0.555021 6.299058 -0.187115 12 1 0 -2.280438 5.918514 -0.606270 13 1 0 -1.665607 5.393603 1.876180 14 1 0 -0.850277 2.364027 -1.873413 15 6 0 0.373989 3.899249 1.338799 16 1 0 0.259302 4.005239 2.422847 17 6 0 0.391194 2.688704 0.636375 18 1 0 0.015839 1.748581 1.038429 19 6 0 1.440030 4.747972 0.703062 20 6 0 1.516746 2.715057 -0.323587 21 8 0 1.941307 1.947737 -1.175747 22 8 0 1.741817 5.929784 0.776186 23 8 0 2.194013 3.950411 -0.191054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384560 0.000000 3 C 2.385739 2.700093 0.000000 4 C 1.410947 2.390066 1.367474 0.000000 5 H 1.098154 2.172834 3.385928 2.183344 0.000000 6 H 2.177201 3.386652 2.155519 1.098595 2.514514 7 C 2.501053 1.497650 2.497165 2.887898 3.476653 8 H 3.333829 2.135359 3.130625 3.713376 4.280881 9 H 3.096332 2.143462 3.354931 3.622800 3.912356 10 C 2.839041 2.520253 1.494427 2.434019 3.912741 11 H 3.878679 3.400383 2.176558 3.385346 4.970220 12 H 3.184609 3.091601 2.099673 2.746342 4.135220 13 H 3.374861 3.801185 1.103083 2.111725 4.282207 14 H 2.171024 1.100481 3.791256 3.400715 2.535175 15 C 3.160369 2.992883 2.136283 2.745767 4.042610 16 H 3.761441 3.906212 2.431409 3.015594 4.549815 17 C 2.673739 2.358414 2.857500 2.889874 3.340532 18 H 2.688408 2.776807 3.391803 3.008105 3.015251 19 C 4.198388 3.575755 3.003083 3.933255 5.167410 20 C 3.672439 2.810120 3.909027 4.140394 4.323972 21 O 4.291052 3.302507 4.973909 5.041924 4.749031 22 O 5.109340 4.478493 3.500638 4.673482 6.144559 23 O 4.505514 3.582081 4.005735 4.664149 5.349111 6 7 8 9 10 6 H 0.000000 7 C 3.981921 0.000000 8 H 4.804760 1.123757 0.000000 9 H 4.664806 1.121919 1.803063 0.000000 10 C 3.403269 1.523493 2.189960 2.163712 0.000000 11 H 4.287734 2.177925 2.340465 2.752198 1.118944 12 H 3.556677 2.168685 3.032496 2.293439 1.124065 13 H 2.444381 3.490606 4.022998 4.295309 2.214976 14 H 4.313140 2.197749 2.515876 2.529048 3.505767 15 C 3.432518 3.051657 2.976759 4.171040 2.820333 16 H 3.384417 4.004521 4.020572 5.103451 3.464841 17 C 3.616122 2.991271 2.904080 4.048892 3.385054 18 H 3.473639 3.777884 3.856475 4.761918 4.166948 19 C 4.761340 3.104036 2.545152 4.127667 3.003116 20 C 4.996280 3.145680 2.564253 4.070287 3.935394 21 O 5.896420 3.783035 3.147232 4.493845 4.860542 22 O 5.477765 3.656721 3.061780 4.530321 3.256935 23 O 5.565048 3.306461 2.439206 4.219556 3.806745 11 12 13 14 15 11 H 0.000000 12 H 1.815921 0.000000 13 H 2.512058 2.610767 0.000000 14 H 4.291299 4.035516 4.889023 0.000000 15 C 2.991748 3.860920 2.584923 3.764842 0.000000 16 H 3.568841 4.391634 2.435503 4.731025 1.095239 17 C 3.822056 4.371893 3.617185 2.818812 1.399683 18 H 4.747071 5.036493 4.100643 3.099639 2.200878 19 C 2.679274 4.114170 3.382015 4.191291 1.503640 20 C 4.141969 4.976008 4.705418 2.850961 2.339173 21 O 5.113026 5.823616 5.847912 2.907400 3.547932 22 O 2.517891 4.253216 3.620500 5.143340 2.512083 23 O 3.615708 4.905766 4.610089 3.822911 2.378140 16 17 18 19 20 16 H 0.000000 17 C 2.223093 0.000000 18 H 2.658645 1.089207 0.000000 19 C 2.214369 2.311944 3.337235 0.000000 20 C 3.284606 1.479557 2.245414 2.278736 0.000000 21 O 4.473515 2.497132 2.941032 3.409181 1.222787 22 O 2.934828 3.514019 4.531030 1.221926 3.405089 23 O 3.252474 2.350893 3.332286 1.415640 1.415047 21 22 23 21 O 0.000000 22 O 4.439204 0.000000 23 O 2.245926 2.248989 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 2.041228 -1.331658 -0.231663 2 6 0 1.025873 -1.321050 0.709585 3 6 0 1.697885 1.018230 -0.459463 4 6 0 2.362148 -0.108707 -0.857900 5 1 0 2.508673 -2.267467 -0.565878 6 1 0 3.047244 -0.097566 -1.716638 7 6 0 0.812631 -0.120431 1.579068 8 1 0 -0.292622 0.008647 1.735858 9 1 0 1.262923 -0.315951 2.587885 10 6 0 1.427742 1.149419 1.004479 11 1 0 0.775561 2.029487 1.232898 12 1 0 2.429017 1.322369 1.485164 13 1 0 1.927520 1.953042 -0.998152 14 1 0 0.603180 -2.256479 1.106273 15 6 0 -0.269818 0.603890 -1.180691 16 1 0 -0.077439 1.139722 -2.116331 17 6 0 -0.441860 -0.779503 -1.055240 18 1 0 -0.129078 -1.500624 -1.809245 19 6 0 -1.292165 1.220544 -0.266645 20 6 0 -1.618911 -1.033523 -0.195522 21 8 0 -2.164859 -2.035101 0.244921 22 8 0 -1.479663 2.350084 0.160071 23 8 0 -2.170915 0.210212 0.192772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2249628 0.8650214 0.6683458 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1178387733 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.363843780003E-01 A.U. after 15 cycles Convg = 0.8649D-08 -V/T = 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005893553 0.002323178 -0.000066268 2 6 -0.011023949 0.004521634 -0.002954136 3 6 -0.004684138 0.032519547 0.001605206 4 6 -0.013604964 -0.027477785 -0.002080475 5 1 0.002383120 -0.001903940 0.001677853 6 1 0.000834324 -0.002188247 0.001572691 7 6 0.003630040 -0.006317918 0.006505404 8 1 0.000741757 0.002433144 -0.000457359 9 1 -0.000751625 -0.001859191 -0.001273368 10 6 0.007305271 -0.005062454 -0.001406664 11 1 0.001005259 0.000329454 0.001253679 12 1 0.000312263 0.003020518 -0.001333406 13 1 0.007890811 0.002154939 0.001267852 14 1 0.002737577 -0.002662227 0.002363733 15 6 0.015802480 -0.004927460 -0.000393757 16 1 -0.010085804 0.002172743 -0.001013934 17 6 0.005238204 -0.000692167 0.004386164 18 1 -0.006602202 -0.002036071 -0.006517401 19 6 -0.001764934 0.004515964 -0.002647163 20 6 -0.000928709 0.001252545 -0.006759136 21 8 0.000597705 0.003761033 0.005070628 22 8 0.002354860 -0.007068851 0.000549534 23 8 -0.007280898 0.003191612 0.000650324 ------------------------------------------------------------------- Cartesian Forces: Max 0.032519547 RMS 0.006900710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028036709 RMS 0.003128976 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08460 -0.00308 0.00198 0.00378 0.00657 Eigenvalues --- 0.00781 0.00981 0.01239 0.01487 0.01751 Eigenvalues --- 0.01856 0.02085 0.02459 0.02640 0.02753 Eigenvalues --- 0.02845 0.03004 0.03287 0.03410 0.03584 Eigenvalues --- 0.03683 0.03826 0.03951 0.04183 0.04329 Eigenvalues --- 0.04723 0.05746 0.06487 0.06711 0.07105 Eigenvalues --- 0.08140 0.08675 0.09589 0.09943 0.10197 Eigenvalues --- 0.11500 0.13145 0.14984 0.15926 0.19507 Eigenvalues --- 0.20153 0.22620 0.27632 0.30216 0.31002 Eigenvalues --- 0.32165 0.33944 0.34982 0.39068 0.39798 Eigenvalues --- 0.39888 0.40137 0.40204 0.40558 0.40633 Eigenvalues --- 0.42005 0.42678 0.44352 0.47738 0.49144 Eigenvalues --- 0.65957 0.94430 0.95466 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D30 1 0.67277 0.52756 -0.13580 -0.13211 -0.12180 D74 D4 D29 D65 R1 1 0.11149 0.10358 -0.10211 -0.09683 -0.09424 RFO step: Lambda0=5.230675520D-05 Lambda=-1.99391306D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.06261183 RMS(Int)= 0.00262516 Iteration 2 RMS(Cart)= 0.00410062 RMS(Int)= 0.00051203 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00051202 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61644 -0.00202 0.00000 0.00848 0.00904 2.62548 R2 2.66630 -0.00082 0.00000 -0.01091 -0.01010 2.65621 R3 2.07521 0.00033 0.00000 0.00197 0.00197 2.07718 R4 2.83015 -0.00220 0.00000 -0.01780 -0.01855 2.81160 R5 2.07961 0.00083 0.00000 0.00266 0.00266 2.08227 R6 4.45676 -0.00575 0.00000 -0.22504 -0.22528 4.23148 R7 2.58415 0.02804 0.00000 0.08783 0.08803 2.67218 R8 2.82406 -0.00001 0.00000 -0.01039 -0.00995 2.81411 R9 2.08452 0.00144 0.00000 -0.00358 -0.00358 2.08094 R10 4.03699 0.00002 0.00000 0.06484 0.06459 4.10158 R11 2.07604 0.00126 0.00000 -0.00099 -0.00099 2.07505 R12 2.12359 0.00097 0.00000 0.00215 0.00215 2.12574 R13 2.12012 0.00094 0.00000 0.00358 0.00358 2.12370 R14 2.87899 0.00128 0.00000 -0.00051 -0.00079 2.87819 R15 2.11450 0.00104 0.00000 0.00383 0.00383 2.11832 R16 2.12417 0.00129 0.00000 0.00291 0.00291 2.12708 R17 2.06970 0.00026 0.00000 -0.00215 -0.00215 2.06755 R18 2.64502 0.00146 0.00000 0.00915 0.00894 2.65395 R19 2.84147 -0.00178 0.00000 -0.01524 -0.01553 2.82594 R20 2.05830 0.00163 0.00000 0.00131 0.00131 2.05961 R21 2.79596 0.00016 0.00000 0.00761 0.00787 2.80383 R22 2.30911 -0.00622 0.00000 -0.00243 -0.00243 2.30667 R23 2.67517 -0.00686 0.00000 -0.01224 -0.01237 2.66280 R24 2.31073 -0.00569 0.00000 -0.00358 -0.00358 2.30715 R25 2.67405 -0.00288 0.00000 -0.00510 -0.00488 2.66917 A1 2.05092 0.00278 0.00000 0.00953 0.00964 2.06056 A2 2.12420 -0.00177 0.00000 -0.01019 -0.01029 2.11390 A3 2.10218 -0.00105 0.00000 -0.00097 -0.00110 2.10108 A4 2.10045 0.00331 0.00000 0.01083 0.01055 2.11100 A5 2.11790 -0.00196 0.00000 -0.00862 -0.00846 2.10944 A6 1.52021 0.00019 0.00000 0.01361 0.01294 1.53315 A7 2.00145 0.00018 0.00000 0.00555 0.00544 2.00689 A8 1.73326 -0.00265 0.00000 0.00703 0.00698 1.74024 A9 1.79865 -0.00149 0.00000 -0.04132 -0.04092 1.75773 A10 2.03261 0.00043 0.00000 0.00729 0.00615 2.03877 A11 2.04314 0.00301 0.00000 0.02568 0.02520 2.06834 A12 1.76117 -0.00394 0.00000 -0.05270 -0.05319 1.70798 A13 2.02820 0.00066 0.00000 0.01121 0.01007 2.03827 A14 1.75305 -0.00203 0.00000 -0.01572 -0.01596 1.73709 A15 1.76323 -0.00068 0.00000 -0.00312 -0.00211 1.76111 A16 2.06518 -0.00465 0.00000 -0.01119 -0.01154 2.05364 A17 2.09159 0.00148 0.00000 0.01161 0.01152 2.10310 A18 2.12037 0.00303 0.00000 -0.00383 -0.00388 2.11648 A19 1.88928 0.00002 0.00000 0.01052 0.01062 1.89989 A20 1.90200 -0.00243 0.00000 -0.01046 -0.01034 1.89166 A21 1.97333 0.00411 0.00000 0.01358 0.01326 1.98659 A22 1.86430 0.00047 0.00000 -0.00580 -0.00584 1.85846 A23 1.93262 -0.00222 0.00000 -0.01198 -0.01218 1.92044 A24 1.89900 -0.00014 0.00000 0.00297 0.00327 1.90227 A25 1.94902 -0.00145 0.00000 0.00843 0.00891 1.95793 A26 1.95452 -0.00015 0.00000 -0.00615 -0.00623 1.94829 A27 1.84564 0.00134 0.00000 0.00450 0.00424 1.84988 A28 1.92117 0.00142 0.00000 -0.00315 -0.00367 1.91750 A29 1.90351 -0.00037 0.00000 0.00453 0.00473 1.90824 A30 1.88691 -0.00082 0.00000 -0.00812 -0.00803 1.87887 A31 1.60254 -0.00267 0.00000 -0.03660 -0.03526 1.56728 A32 1.84902 0.00099 0.00000 -0.00900 -0.00995 1.83908 A33 1.91930 -0.00190 0.00000 -0.00702 -0.00743 1.91187 A34 2.19162 0.00089 0.00000 0.01104 0.00959 2.20120 A35 2.02427 0.00130 0.00000 0.01966 0.01888 2.04315 A36 1.84136 0.00033 0.00000 0.00744 0.00810 1.84946 A37 1.79008 0.00151 0.00000 0.05462 0.05367 1.84374 A38 1.75919 -0.00402 0.00000 -0.09986 -0.10019 1.65899 A39 1.59166 -0.00072 0.00000 0.02104 0.02248 1.61414 A40 2.16158 0.00275 0.00000 0.02834 0.02931 2.19089 A41 1.89605 -0.00250 0.00000 -0.00991 -0.01073 1.88533 A42 2.11417 0.00138 0.00000 -0.00178 -0.00248 2.11169 A43 2.34021 0.00267 0.00000 0.01104 0.01134 2.35155 A44 1.90354 0.00033 0.00000 0.00299 0.00234 1.90588 A45 2.03885 -0.00300 0.00000 -0.01366 -0.01337 2.02548 A46 2.35338 0.00198 0.00000 0.00430 0.00422 2.35760 A47 1.89535 0.00006 0.00000 -0.00056 -0.00042 1.89493 A48 2.03412 -0.00204 0.00000 -0.00354 -0.00363 2.03049 A49 1.87139 0.00191 0.00000 0.00805 0.00769 1.87909 D1 -0.58495 0.00367 0.00000 0.02312 0.02305 -0.56190 D2 2.95151 -0.00097 0.00000 -0.00130 -0.00136 2.95016 D3 1.14454 0.00085 0.00000 0.03969 0.03943 1.18397 D4 2.67262 0.00422 0.00000 0.03911 0.03912 2.71174 D5 -0.07410 -0.00041 0.00000 0.01469 0.01471 -0.05939 D6 -1.88108 0.00140 0.00000 0.05569 0.05550 -1.82557 D7 0.04951 -0.00031 0.00000 -0.01379 -0.01382 0.03569 D8 -2.97588 0.00073 0.00000 0.01908 0.01928 -2.95660 D9 3.07666 -0.00091 0.00000 -0.03022 -0.03041 3.04624 D10 0.05127 0.00013 0.00000 0.00264 0.00268 0.05395 D11 2.50448 -0.00173 0.00000 0.00991 0.00971 2.51419 D12 -1.75730 -0.00246 0.00000 0.00317 0.00297 -1.75433 D13 0.35671 -0.00166 0.00000 0.00851 0.00851 0.36522 D14 -1.00705 0.00209 0.00000 0.02961 0.02967 -0.97738 D15 1.01436 0.00135 0.00000 0.02287 0.02292 1.03728 D16 3.12837 0.00216 0.00000 0.02821 0.02846 -3.12635 D17 0.89709 -0.00100 0.00000 -0.01223 -0.01181 0.88529 D18 2.91850 -0.00173 0.00000 -0.01898 -0.01855 2.89995 D19 -1.25068 -0.00092 0.00000 -0.01364 -0.01301 -1.26369 D20 -1.43445 -0.00302 0.00000 0.03888 0.04005 -1.39441 D21 0.80949 -0.00110 0.00000 0.04966 0.04917 0.85866 D22 2.93939 -0.00043 0.00000 0.03846 0.03836 2.97775 D23 0.66496 0.00027 0.00000 0.05230 0.05327 0.71822 D24 2.90889 0.00219 0.00000 0.06308 0.06239 2.97129 D25 -1.24438 0.00286 0.00000 0.05188 0.05158 -1.19280 D26 2.72762 -0.00093 0.00000 0.04790 0.04899 2.77661 D27 -1.31163 0.00100 0.00000 0.05868 0.05812 -1.25351 D28 0.81828 0.00167 0.00000 0.04748 0.04731 0.86558 D29 0.68308 -0.00374 0.00000 -0.02392 -0.02425 0.65883 D30 -2.57672 -0.00491 0.00000 -0.05629 -0.05655 -2.63327 D31 -3.08814 0.00285 0.00000 0.04853 0.04883 -3.03930 D32 -0.06475 0.00168 0.00000 0.01616 0.01654 -0.04822 D33 -1.19460 0.00079 0.00000 0.02265 0.02272 -1.17189 D34 1.82878 -0.00038 0.00000 -0.00972 -0.00958 1.81920 D35 -0.85584 0.00535 0.00000 0.05069 0.05041 -0.80543 D36 -3.01953 0.00469 0.00000 0.05309 0.05324 -2.96629 D37 1.21242 0.00494 0.00000 0.06338 0.06361 1.27603 D38 2.90994 -0.00204 0.00000 -0.02641 -0.02694 2.88300 D39 0.74626 -0.00270 0.00000 -0.02401 -0.02412 0.72215 D40 -1.30498 -0.00245 0.00000 -0.01372 -0.01374 -1.31872 D41 1.02662 -0.00030 0.00000 -0.01764 -0.01869 1.00794 D42 -1.13706 -0.00096 0.00000 -0.01524 -0.01586 -1.15292 D43 3.09488 -0.00071 0.00000 -0.00495 -0.00549 3.08940 D44 -1.63497 0.00023 0.00000 0.08185 0.08147 -1.55350 D45 0.59737 0.00041 0.00000 0.07718 0.07646 0.67383 D46 2.57917 0.00042 0.00000 0.07785 0.07730 2.65647 D47 2.55736 0.00171 0.00000 0.09623 0.09529 2.65264 D48 -1.49348 0.00189 0.00000 0.09155 0.09027 -1.40321 D49 0.48831 0.00190 0.00000 0.09222 0.09111 0.57942 D50 0.47055 0.00189 0.00000 0.09042 0.09038 0.56093 D51 2.70289 0.00207 0.00000 0.08574 0.08537 2.78826 D52 -1.59849 0.00208 0.00000 0.08641 0.08620 -1.51229 D53 0.32786 0.00003 0.00000 -0.03338 -0.03344 0.29441 D54 2.51019 -0.00017 0.00000 -0.03759 -0.03782 2.47237 D55 -1.70555 -0.00054 0.00000 -0.04661 -0.04693 -1.75249 D56 -1.79570 -0.00126 0.00000 -0.04784 -0.04761 -1.84331 D57 0.38663 -0.00146 0.00000 -0.05204 -0.05199 0.33465 D58 2.45407 -0.00184 0.00000 -0.06107 -0.06109 2.39298 D59 2.44357 -0.00047 0.00000 -0.03567 -0.03551 2.40806 D60 -1.65728 -0.00066 0.00000 -0.03987 -0.03989 -1.69717 D61 0.41016 -0.00104 0.00000 -0.04889 -0.04900 0.36116 D62 0.45974 -0.00104 0.00000 -0.06170 -0.06330 0.39644 D63 -1.50140 0.00157 0.00000 0.00988 0.00945 -1.49195 D64 2.12840 -0.00192 0.00000 -0.02169 -0.02234 2.10606 D65 2.27789 -0.00334 0.00000 -0.11199 -0.11329 2.16460 D66 0.31675 -0.00073 0.00000 -0.04041 -0.04054 0.27621 D67 -2.33663 -0.00422 0.00000 -0.07198 -0.07233 -2.40896 D68 -1.57534 0.00052 0.00000 -0.05307 -0.05404 -1.62939 D69 2.74670 0.00313 0.00000 0.01851 0.01871 2.76541 D70 0.09332 -0.00037 0.00000 -0.01306 -0.01308 0.08024 D71 0.94870 0.00026 0.00000 0.05666 0.05734 1.00604 D72 -2.15382 0.00012 0.00000 0.04470 0.04557 -2.10825 D73 -0.83841 0.00397 0.00000 0.09564 0.09555 -0.74286 D74 2.34225 0.00383 0.00000 0.08368 0.08378 2.42604 D75 2.93541 0.00070 0.00000 0.04683 0.04653 2.98194 D76 -0.16711 0.00055 0.00000 0.03487 0.03476 -0.13235 D77 -1.29292 0.00093 0.00000 0.04236 0.04182 -1.25111 D78 1.81880 0.00089 0.00000 0.05125 0.05071 1.86951 D79 -3.10263 -0.00016 0.00000 -0.02194 -0.02171 -3.12434 D80 0.00909 -0.00020 0.00000 -0.01305 -0.01282 -0.00373 D81 0.51143 -0.00404 0.00000 -0.06259 -0.06248 0.44895 D82 -2.66003 -0.00407 0.00000 -0.05369 -0.05359 -2.71362 D83 0.17353 -0.00056 0.00000 -0.04292 -0.04286 0.13067 D84 -2.93662 -0.00081 0.00000 -0.05310 -0.05271 -2.98933 D85 -0.11467 0.00043 0.00000 0.03499 0.03478 -0.07989 D86 3.00325 0.00047 0.00000 0.04218 0.04193 3.04518 Item Value Threshold Converged? Maximum Force 0.028037 0.000450 NO RMS Force 0.003129 0.000300 NO Maximum Displacement 0.318819 0.001800 NO RMS Displacement 0.064051 0.001200 NO Predicted change in Energy=-1.113744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.137900 2.744983 -0.127018 2 6 0 -1.149266 3.053086 -1.053274 3 6 0 -1.564915 4.815181 0.971588 4 6 0 -2.347157 3.637659 0.938376 5 1 0 -2.655559 1.775584 -0.149924 6 1 0 -2.989598 3.356227 1.783256 7 6 0 -0.833004 4.466594 -1.393310 8 1 0 0.274080 4.559068 -1.569958 9 1 0 -1.333408 4.717193 -2.367861 10 6 0 -1.278049 5.468146 -0.335678 11 1 0 -0.511412 6.279481 -0.232862 12 1 0 -2.242560 5.949089 -0.660322 13 1 0 -1.646389 5.475697 1.848912 14 1 0 -0.822011 2.310607 -1.798786 15 6 0 0.360399 3.882296 1.337374 16 1 0 0.182609 3.946869 2.415000 17 6 0 0.357590 2.708201 0.566747 18 1 0 -0.053465 1.747752 0.877313 19 6 0 1.447441 4.741221 0.774452 20 6 0 1.493304 2.781256 -0.385225 21 8 0 1.929778 2.058829 -1.267363 22 8 0 1.805354 5.895693 0.944897 23 8 0 2.170919 4.004139 -0.184103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389344 0.000000 3 C 2.412668 2.716212 0.000000 4 C 1.405605 2.396527 1.414059 0.000000 5 H 1.099194 2.171859 3.418544 2.178722 0.000000 6 H 2.179027 3.394794 2.194783 1.098070 2.519365 7 C 2.504036 1.487834 2.499990 2.901130 3.479835 8 H 3.345240 2.135616 3.147531 3.743210 4.283347 9 H 3.091633 2.128684 3.348898 3.622745 3.914126 10 C 2.863302 2.522705 1.489161 2.473234 3.945510 11 H 3.892216 3.389625 2.169042 3.423592 4.988921 12 H 3.249871 3.120342 2.099543 2.812380 4.224833 13 H 3.406271 3.812985 1.101188 2.167610 4.324882 14 H 2.171417 1.101889 3.807856 3.402821 2.523270 15 C 3.111177 2.946502 2.170463 2.747710 3.968160 16 H 3.645702 3.821212 2.427188 2.945462 4.398694 17 C 2.590392 2.239203 2.880848 2.884035 3.234572 18 H 2.519527 2.575236 3.420890 2.972625 2.797657 19 C 4.201462 3.596285 3.019705 3.955211 5.146268 20 C 3.640553 2.739225 3.915417 4.151444 4.275489 21 O 4.279860 3.242668 4.982295 5.064600 4.728024 22 O 5.159964 4.561017 3.539340 4.726744 6.170387 23 O 4.489393 3.561402 3.993728 4.669826 5.316249 6 7 8 9 10 6 H 0.000000 7 C 3.996798 0.000000 8 H 4.831404 1.124896 0.000000 9 H 4.671934 1.123812 1.801575 0.000000 10 C 3.446663 1.523075 2.181507 2.167201 0.000000 11 H 4.330307 2.176378 2.316170 2.770314 1.120968 12 H 3.640340 2.172996 3.015472 2.293428 1.125603 13 H 2.510114 3.491688 4.027043 4.295865 2.215437 14 H 4.315412 2.193813 2.511843 2.525278 3.509802 15 C 3.420240 3.036816 2.986311 4.158702 2.828168 16 H 3.287986 3.975526 4.032746 5.076166 3.466126 17 C 3.619875 2.889859 2.828108 3.937950 3.332714 18 H 3.468256 3.627053 3.741646 4.581155 4.100278 19 C 4.756386 3.158329 2.627968 4.196169 3.031353 20 C 5.012914 3.044390 2.459820 3.958409 3.860340 21 O 5.932098 3.666901 3.013984 4.350446 4.773011 22 O 5.490291 3.804007 3.233553 4.713285 3.366013 23 O 5.560686 3.271024 2.413822 4.190173 3.749889 11 12 13 14 15 11 H 0.000000 12 H 1.813493 0.000000 13 H 2.503602 2.622170 0.000000 14 H 4.277915 4.068490 4.899295 0.000000 15 C 2.995362 3.877863 2.613005 3.701865 0.000000 16 H 3.596376 4.398629 2.450102 4.630616 1.094100 17 C 3.761460 4.332417 3.649508 2.673067 1.404412 18 H 4.688152 4.980731 4.168810 2.840594 2.222434 19 C 2.686640 4.139279 3.356441 4.204742 1.495424 20 C 4.034809 4.905866 4.702026 2.753244 2.337329 21 O 4.984326 5.736813 5.845949 2.813920 3.545792 22 O 2.627130 4.354904 3.592793 5.223379 2.509124 23 O 3.517735 4.846484 4.568421 3.799063 2.368063 16 17 18 19 20 16 H 0.000000 17 C 2.231805 0.000000 18 H 2.693756 1.089898 0.000000 19 C 2.218601 2.316050 3.350246 0.000000 20 C 3.304214 1.483723 2.248249 2.277809 0.000000 21 O 4.491892 2.501484 2.937628 3.405420 1.220893 22 O 2.931283 3.521240 4.545898 1.220640 3.400929 23 O 3.272918 2.351892 3.341522 1.409091 1.412464 21 22 23 21 O 0.000000 22 O 4.430701 0.000000 23 O 2.239605 2.232993 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 2.084018 -1.234355 -0.334000 2 6 0 1.057156 -1.334884 0.596444 3 6 0 1.676212 1.143586 -0.326467 4 6 0 2.398703 0.040142 -0.836349 5 1 0 2.553120 -2.131812 -0.761484 6 1 0 3.076750 0.149660 -1.693096 7 6 0 0.787988 -0.234413 1.560893 8 1 0 -0.322118 -0.159659 1.726624 9 1 0 1.240212 -0.512647 2.551364 10 6 0 1.342437 1.115377 1.124532 11 1 0 0.622434 1.929596 1.398783 12 1 0 2.307295 1.315431 1.668599 13 1 0 1.841255 2.134048 -0.778532 14 1 0 0.651104 -2.317399 0.886176 15 6 0 -0.265467 0.633971 -1.151743 16 1 0 -0.020436 1.190113 -2.061535 17 6 0 -0.364260 -0.762192 -1.036232 18 1 0 0.018998 -1.485904 -1.755421 19 6 0 -1.342679 1.196102 -0.280011 20 6 0 -1.550391 -1.070806 -0.199999 21 8 0 -2.072604 -2.092989 0.215951 22 8 0 -1.634922 2.314797 0.111237 23 8 0 -2.156338 0.144867 0.187326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2270784 0.8702683 0.6680083 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6626644349 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.431772443364E-01 A.U. after 16 cycles Convg = 0.3155D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002310099 0.007474708 0.005886504 2 6 -0.004000563 -0.001048828 0.000417906 3 6 -0.018273656 -0.014467276 -0.000773690 4 6 0.014265281 0.010185770 -0.003598595 5 1 0.001316900 -0.000759622 0.000994493 6 1 0.001006507 0.000337254 0.000049574 7 6 0.001903328 0.001440214 0.001097492 8 1 0.000178955 0.001725138 -0.000966701 9 1 -0.000618897 -0.000558707 -0.000609848 10 6 0.003096558 -0.004172300 -0.000217040 11 1 0.000611484 -0.000195341 0.001226018 12 1 0.000756631 0.001990484 -0.001493489 13 1 0.004657720 -0.000437743 0.000445249 14 1 0.001231880 -0.001805647 0.001279986 15 6 0.002619211 -0.000842029 0.002037778 16 1 -0.006605786 0.000861703 -0.000903909 17 6 0.003998806 -0.003070339 -0.001566854 18 1 -0.001824335 -0.001194751 -0.001853299 19 6 -0.002393706 0.004329467 -0.000569574 20 6 0.000537437 0.001580663 -0.000857999 21 8 0.000734275 0.000476356 0.001664908 22 8 0.001158451 -0.001655259 0.001426604 23 8 -0.002046381 -0.000193916 -0.003115514 ------------------------------------------------------------------- Cartesian Forces: Max 0.018273656 RMS 0.004174834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017559063 RMS 0.001873109 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08458 -0.00525 0.00228 0.00628 0.00662 Eigenvalues --- 0.00812 0.01010 0.01273 0.01486 0.01746 Eigenvalues --- 0.02011 0.02206 0.02448 0.02671 0.02823 Eigenvalues --- 0.02856 0.03004 0.03287 0.03360 0.03601 Eigenvalues --- 0.03669 0.03856 0.03929 0.04215 0.04302 Eigenvalues --- 0.04778 0.05731 0.06460 0.06701 0.07099 Eigenvalues --- 0.08114 0.08648 0.09572 0.09920 0.10171 Eigenvalues --- 0.11470 0.13163 0.15010 0.15870 0.19473 Eigenvalues --- 0.20178 0.23016 0.27589 0.30429 0.31014 Eigenvalues --- 0.33376 0.34644 0.35619 0.39051 0.39798 Eigenvalues --- 0.39888 0.40136 0.40221 0.40560 0.40632 Eigenvalues --- 0.42216 0.42845 0.44388 0.47694 0.49183 Eigenvalues --- 0.66202 0.94428 0.95501 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D30 1 0.66952 0.53652 -0.13472 -0.13299 -0.12071 D74 D29 D4 R1 D65 1 0.10831 -0.10232 0.10138 -0.09651 -0.08925 RFO step: Lambda0=2.766209599D-06 Lambda=-1.25018569D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12606296 RMS(Int)= 0.00664479 Iteration 2 RMS(Cart)= 0.00838709 RMS(Int)= 0.00245181 Iteration 3 RMS(Cart)= 0.00003045 RMS(Int)= 0.00245173 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00245173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62548 -0.00027 0.00000 0.00062 0.00042 2.62590 R2 2.65621 -0.00480 0.00000 -0.00733 -0.00934 2.64687 R3 2.07718 0.00003 0.00000 0.00031 0.00031 2.07748 R4 2.81160 0.00096 0.00000 0.02973 0.03007 2.84167 R5 2.08227 0.00072 0.00000 0.00174 0.00174 2.08401 R6 4.23148 -0.00227 0.00000 -0.02143 -0.02117 4.21031 R7 2.67218 -0.01756 0.00000 -0.11249 -0.11417 2.55802 R8 2.81411 0.00033 0.00000 0.00330 0.00506 2.81916 R9 2.08094 -0.00025 0.00000 -0.00002 -0.00002 2.08092 R10 4.10158 -0.00402 0.00000 -0.03609 -0.03684 4.06474 R11 2.07505 -0.00064 0.00000 0.00311 0.00311 2.07816 R12 2.12574 0.00047 0.00000 -0.00133 -0.00133 2.12442 R13 2.12370 0.00068 0.00000 0.00263 0.00263 2.12632 R14 2.87819 -0.00229 0.00000 -0.00433 -0.00180 2.87640 R15 2.11832 0.00039 0.00000 0.00377 0.00377 2.12210 R16 2.12708 0.00063 0.00000 0.00202 0.00202 2.12910 R17 2.06755 0.00023 0.00000 -0.00188 -0.00188 2.06567 R18 2.65395 0.00022 0.00000 0.00342 0.00255 2.65651 R19 2.82594 0.00016 0.00000 -0.01438 -0.01499 2.81095 R20 2.05961 0.00121 0.00000 0.00603 0.00603 2.06564 R21 2.80383 0.00027 0.00000 0.01040 0.01081 2.81464 R22 2.30667 -0.00103 0.00000 -0.00072 -0.00072 2.30595 R23 2.66280 0.00135 0.00000 0.00866 0.00865 2.67145 R24 2.30715 -0.00122 0.00000 -0.00103 -0.00103 2.30612 R25 2.66917 -0.00045 0.00000 -0.00341 -0.00275 2.66642 A1 2.06056 -0.00050 0.00000 -0.00153 -0.00098 2.05959 A2 2.11390 0.00009 0.00000 -0.00611 -0.00645 2.10745 A3 2.10108 0.00032 0.00000 0.00448 0.00365 2.10472 A4 2.11100 -0.00120 0.00000 -0.00286 -0.00295 2.10805 A5 2.10944 0.00182 0.00000 0.01989 0.01933 2.12877 A6 1.53315 -0.00125 0.00000 0.05062 0.05166 1.58482 A7 2.00689 -0.00004 0.00000 -0.00672 -0.00639 2.00050 A8 1.74024 0.00088 0.00000 -0.02291 -0.02775 1.71248 A9 1.75773 -0.00125 0.00000 -0.05751 -0.05512 1.70261 A10 2.03877 0.00154 0.00000 0.04958 0.04855 2.08732 A11 2.06834 0.00018 0.00000 0.03432 0.02988 2.09822 A12 1.70798 -0.00027 0.00000 -0.04260 -0.04275 1.66523 A13 2.03827 -0.00031 0.00000 -0.01624 -0.01902 2.01925 A14 1.73709 -0.00070 0.00000 -0.02331 -0.02588 1.71121 A15 1.76111 -0.00159 0.00000 -0.05656 -0.05340 1.70772 A16 2.05364 0.00347 0.00000 0.01929 0.01863 2.07227 A17 2.10310 -0.00112 0.00000 -0.01409 -0.01417 2.08893 A18 2.11648 -0.00230 0.00000 -0.00644 -0.00610 2.11038 A19 1.89989 0.00079 0.00000 0.01636 0.01767 1.91756 A20 1.89166 0.00109 0.00000 -0.00483 -0.00430 1.88737 A21 1.98659 -0.00215 0.00000 -0.00553 -0.00849 1.97811 A22 1.85846 -0.00058 0.00000 -0.00841 -0.00884 1.84962 A23 1.92044 0.00068 0.00000 -0.00262 -0.00255 1.91789 A24 1.90227 0.00025 0.00000 0.00466 0.00634 1.90861 A25 1.95793 0.00055 0.00000 0.00909 0.00705 1.96498 A26 1.94829 -0.00025 0.00000 -0.01726 -0.01692 1.93137 A27 1.84988 0.00029 0.00000 0.01896 0.01984 1.86972 A28 1.91750 0.00018 0.00000 0.00691 0.00735 1.92485 A29 1.90824 -0.00056 0.00000 -0.00367 -0.00308 1.90516 A30 1.87887 -0.00026 0.00000 -0.01465 -0.01488 1.86400 A31 1.56728 -0.00204 0.00000 -0.08607 -0.08261 1.48467 A32 1.83908 0.00077 0.00000 0.09617 0.09093 1.93000 A33 1.91187 -0.00072 0.00000 -0.10204 -0.09993 1.81194 A34 2.20120 -0.00029 0.00000 -0.00470 -0.00147 2.19973 A35 2.04315 0.00126 0.00000 0.03884 0.03116 2.07431 A36 1.84946 0.00034 0.00000 0.02130 0.02220 1.87166 A37 1.84374 -0.00186 0.00000 -0.03776 -0.04632 1.79742 A38 1.65899 0.00014 0.00000 -0.05467 -0.05456 1.60444 A39 1.61414 0.00066 0.00000 0.10135 0.10663 1.72077 A40 2.19089 -0.00054 0.00000 -0.00984 -0.00867 2.18221 A41 1.88533 0.00020 0.00000 -0.01586 -0.01710 1.86823 A42 2.11169 0.00091 0.00000 0.03002 0.03028 2.14197 A43 2.35155 0.00054 0.00000 0.00013 0.00086 2.35241 A44 1.90588 -0.00084 0.00000 -0.00545 -0.00754 1.89834 A45 2.02548 0.00032 0.00000 0.00614 0.00692 2.03240 A46 2.35760 0.00078 0.00000 -0.00622 -0.00599 2.35162 A47 1.89493 -0.00032 0.00000 0.00630 0.00574 1.90067 A48 2.03049 -0.00047 0.00000 0.00019 0.00040 2.03089 A49 1.87909 0.00069 0.00000 0.00625 0.00483 1.88391 D1 -0.56190 0.00071 0.00000 0.02771 0.02682 -0.53508 D2 2.95016 -0.00115 0.00000 -0.00386 -0.00560 2.94455 D3 1.18397 0.00091 0.00000 0.03125 0.02535 1.20932 D4 2.71174 0.00149 0.00000 0.05454 0.05564 2.76738 D5 -0.05939 -0.00037 0.00000 0.02298 0.02322 -0.03617 D6 -1.82557 0.00169 0.00000 0.05808 0.05417 -1.77141 D7 0.03569 0.00064 0.00000 -0.01459 -0.01505 0.02064 D8 -2.95660 0.00051 0.00000 -0.00492 -0.00275 -2.95936 D9 3.04624 -0.00015 0.00000 -0.04205 -0.04462 3.00163 D10 0.05395 -0.00029 0.00000 -0.03238 -0.03232 0.02163 D11 2.51419 -0.00180 0.00000 0.03092 0.03043 2.54463 D12 -1.75433 -0.00148 0.00000 0.02707 0.02700 -1.72733 D13 0.36522 -0.00178 0.00000 0.02589 0.02646 0.39167 D14 -0.97738 0.00035 0.00000 0.06607 0.06577 -0.91161 D15 1.03728 0.00067 0.00000 0.06221 0.06233 1.09962 D16 -3.12635 0.00037 0.00000 0.06104 0.06179 -3.06456 D17 0.88529 -0.00062 0.00000 -0.01444 -0.01309 0.87220 D18 2.89995 -0.00030 0.00000 -0.01829 -0.01652 2.88343 D19 -1.26369 -0.00060 0.00000 -0.01947 -0.01707 -1.28075 D20 -1.39441 0.00337 0.00000 0.19704 0.19180 -1.20261 D21 0.85866 0.00220 0.00000 0.14974 0.14952 1.00818 D22 2.97775 0.00322 0.00000 0.18750 0.18617 -3.11927 D23 0.71822 0.00197 0.00000 0.20174 0.19566 0.91388 D24 2.97129 0.00081 0.00000 0.15445 0.15337 3.12466 D25 -1.19280 0.00183 0.00000 0.19220 0.19002 -1.00278 D26 2.77661 0.00184 0.00000 0.17074 0.16747 2.94408 D27 -1.25351 0.00067 0.00000 0.12345 0.12519 -1.12833 D28 0.86558 0.00170 0.00000 0.16120 0.16183 1.02742 D29 0.65883 -0.00150 0.00000 -0.03952 -0.03959 0.61923 D30 -2.63327 -0.00126 0.00000 -0.04994 -0.05274 -2.68601 D31 -3.03930 0.00102 0.00000 0.07953 0.08429 -2.95502 D32 -0.04822 0.00126 0.00000 0.06911 0.07114 0.02292 D33 -1.17189 -0.00097 0.00000 -0.00252 0.00316 -1.16873 D34 1.81920 -0.00072 0.00000 -0.01294 -0.00999 1.80921 D35 -0.80543 0.00123 0.00000 0.09560 0.09635 -0.70908 D36 -2.96629 0.00077 0.00000 0.09275 0.09427 -2.87202 D37 1.27603 0.00104 0.00000 0.10811 0.10940 1.38543 D38 2.88300 -0.00139 0.00000 -0.03723 -0.03672 2.84628 D39 0.72215 -0.00184 0.00000 -0.04008 -0.03881 0.68334 D40 -1.31872 -0.00158 0.00000 -0.02473 -0.02367 -1.34239 D41 1.00794 0.00098 0.00000 0.04788 0.04473 1.05267 D42 -1.15292 0.00052 0.00000 0.04504 0.04264 -1.11028 D43 3.08940 0.00079 0.00000 0.06039 0.05778 -3.13601 D44 -1.55350 0.00138 0.00000 0.17524 0.17943 -1.37407 D45 0.67383 0.00052 0.00000 0.16058 0.16428 0.83811 D46 2.65647 0.00097 0.00000 0.18755 0.18405 2.84051 D47 2.65264 0.00001 0.00000 0.14073 0.14538 2.79802 D48 -1.40321 -0.00084 0.00000 0.12608 0.13023 -1.27298 D49 0.57942 -0.00039 0.00000 0.15304 0.15000 0.72942 D50 0.56093 0.00104 0.00000 0.18262 0.18662 0.74755 D51 2.78826 0.00019 0.00000 0.16796 0.17147 2.95973 D52 -1.51229 0.00064 0.00000 0.19492 0.19123 -1.32106 D53 0.29441 -0.00120 0.00000 -0.09892 -0.09839 0.19603 D54 2.47237 -0.00099 0.00000 -0.10962 -0.10979 2.36257 D55 -1.75249 -0.00154 0.00000 -0.12555 -0.12540 -1.87788 D56 -1.84331 -0.00121 0.00000 -0.11436 -0.11344 -1.95675 D57 0.33465 -0.00100 0.00000 -0.12506 -0.12484 0.20980 D58 2.39298 -0.00155 0.00000 -0.14098 -0.14045 2.25253 D59 2.40806 -0.00105 0.00000 -0.10543 -0.10499 2.30307 D60 -1.69717 -0.00084 0.00000 -0.11613 -0.11640 -1.81357 D61 0.36116 -0.00139 0.00000 -0.13206 -0.13200 0.22916 D62 0.39644 -0.00025 0.00000 -0.18113 -0.18244 0.21400 D63 -1.49195 0.00142 0.00000 -0.07091 -0.07008 -1.56204 D64 2.10606 -0.00014 0.00000 -0.08857 -0.08811 2.01795 D65 2.16460 -0.00242 0.00000 -0.21896 -0.21959 1.94501 D66 0.27621 -0.00075 0.00000 -0.10874 -0.10723 0.16898 D67 -2.40896 -0.00232 0.00000 -0.12640 -0.12526 -2.53422 D68 -1.62939 0.00007 0.00000 -0.11872 -0.12111 -1.75050 D69 2.76541 0.00174 0.00000 -0.00850 -0.00876 2.75665 D70 0.08024 0.00018 0.00000 -0.02616 -0.02679 0.05345 D71 1.00604 -0.00002 0.00000 0.03807 0.04230 1.04833 D72 -2.10825 -0.00044 0.00000 -0.00207 0.00412 -2.10414 D73 -0.74286 0.00230 0.00000 0.18419 0.18605 -0.55681 D74 2.42604 0.00188 0.00000 0.14405 0.14787 2.57391 D75 2.98194 0.00071 0.00000 0.11297 0.10995 3.09189 D76 -0.13235 0.00029 0.00000 0.07284 0.07177 -0.06058 D77 -1.25111 -0.00150 0.00000 -0.05129 -0.05704 -1.30814 D78 1.86951 -0.00218 0.00000 -0.03385 -0.04023 1.82928 D79 -3.12434 0.00022 0.00000 -0.04477 -0.04255 3.11629 D80 -0.00373 -0.00046 0.00000 -0.02733 -0.02575 -0.02947 D81 0.44895 -0.00082 0.00000 -0.04980 -0.04832 0.40063 D82 -2.71362 -0.00150 0.00000 -0.03236 -0.03152 -2.74514 D83 0.13067 -0.00054 0.00000 -0.09127 -0.08887 0.04181 D84 -2.98933 -0.00088 0.00000 -0.12294 -0.11908 -3.10841 D85 -0.07989 0.00059 0.00000 0.07343 0.07127 -0.00862 D86 3.04518 0.00007 0.00000 0.08707 0.08449 3.12967 Item Value Threshold Converged? Maximum Force 0.017559 0.000450 NO RMS Force 0.001873 0.000300 NO Maximum Displacement 0.536174 0.001800 NO RMS Displacement 0.126624 0.001200 NO Predicted change in Energy=-1.283246D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186653 2.768290 -0.038669 2 6 0 -1.227719 2.992509 -1.019007 3 6 0 -1.550326 4.832731 0.936143 4 6 0 -2.330044 3.726807 0.972539 5 1 0 -2.705960 1.801682 0.028973 6 1 0 -2.951498 3.502321 1.851613 7 6 0 -0.864759 4.391281 -1.434883 8 1 0 0.227235 4.440606 -1.697416 9 1 0 -1.422216 4.630769 -2.382494 10 6 0 -1.191288 5.438100 -0.379227 11 1 0 -0.335147 6.155693 -0.264628 12 1 0 -2.079189 6.042250 -0.719842 13 1 0 -1.513074 5.513304 1.801027 14 1 0 -0.930797 2.208521 -1.735518 15 6 0 0.295834 3.791415 1.302233 16 1 0 -0.025947 3.782421 2.346866 17 6 0 0.406077 2.670413 0.461179 18 1 0 0.041661 1.668064 0.700634 19 6 0 1.340974 4.762650 0.881504 20 6 0 1.570126 2.910911 -0.436372 21 8 0 2.118150 2.274299 -1.321607 22 8 0 1.657549 5.888844 1.228629 23 8 0 2.113792 4.180969 -0.149446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389565 0.000000 3 C 2.370040 2.704275 0.000000 4 C 1.400664 2.391771 1.353644 0.000000 5 H 1.099357 2.168300 3.368339 2.176634 0.000000 6 H 2.167247 3.387002 2.138074 1.099714 2.504891 7 C 2.516132 1.503748 2.507318 2.895560 3.498417 8 H 3.372675 2.161970 3.201425 3.765348 4.306736 9 H 3.089775 2.140286 3.327244 3.591315 3.932799 10 C 2.869603 2.528154 1.491837 2.460195 3.960353 11 H 3.866993 3.372166 2.160727 3.377822 4.966324 12 H 3.345798 3.180475 2.117763 2.878951 4.351550 13 H 3.372431 3.793207 1.101177 2.131995 4.282440 14 H 2.183990 1.102809 3.795796 3.405387 2.535774 15 C 3.001258 2.889225 2.150969 2.647283 3.819816 16 H 3.374595 3.660234 2.327449 2.683418 4.059362 17 C 2.642287 2.228001 2.954441 2.977216 3.259796 18 H 2.592769 2.514487 3.550353 3.152355 2.831679 19 C 4.155520 3.652879 2.892665 3.815446 5.086434 20 C 3.780463 2.859032 3.913363 4.226351 4.442055 21 O 4.518992 3.435438 5.010062 5.211460 5.031845 22 O 5.110949 4.665340 3.389894 4.543224 6.097892 23 O 4.527888 3.651613 3.876733 4.605735 5.377997 6 7 8 9 10 6 H 0.000000 7 C 3.993218 0.000000 8 H 4.855959 1.124192 0.000000 9 H 4.641096 1.125203 1.796159 0.000000 10 C 3.438347 1.522124 2.178262 2.172140 0.000000 11 H 4.285342 2.182461 2.304491 2.827096 1.122965 12 H 3.718138 2.170674 2.973300 2.277785 1.126670 13 H 2.472989 3.485736 4.051970 4.276561 2.205154 14 H 4.315630 2.204356 2.514894 2.554869 3.512487 15 C 3.306140 3.032923 3.069862 4.151317 2.783956 16 H 2.980366 3.921216 4.105304 5.003610 3.395714 17 C 3.728095 2.858577 2.797337 3.907957 3.304232 18 H 3.694354 3.577421 3.670432 4.519540 4.110892 19 C 4.577648 3.220065 2.827535 4.278586 2.908268 20 C 5.101934 3.019468 2.394484 3.962249 3.743709 21 O 6.105628 3.659534 2.899944 4.383221 4.674409 22 O 5.227516 3.962200 3.564397 4.909981 3.302157 23 O 5.488348 3.250899 2.454123 4.206208 3.543548 11 12 13 14 15 11 H 0.000000 12 H 1.806038 0.000000 13 H 2.463150 2.637243 0.000000 14 H 4.254231 4.128908 4.875221 0.000000 15 C 2.905685 3.846529 2.546732 3.638421 0.000000 16 H 3.542305 4.327509 2.346368 4.467860 1.093106 17 C 3.636397 4.352085 3.682439 2.612672 1.405763 18 H 4.605706 5.064511 4.291146 2.678172 2.221518 19 C 2.462432 3.987380 3.091050 4.305034 1.487491 20 C 3.766719 4.816964 4.613515 2.904436 2.328488 21 O 4.711803 5.672498 5.781676 3.077617 3.536526 22 O 2.504369 4.217024 3.243689 5.387994 2.501779 23 O 3.148032 4.622858 4.328235 3.959255 2.358834 16 17 18 19 20 16 H 0.000000 17 C 2.231371 0.000000 18 H 2.680513 1.093088 0.000000 19 C 2.230831 2.329841 3.361159 0.000000 20 C 3.324664 1.489445 2.274568 2.284348 0.000000 21 O 4.508799 2.503283 2.961213 3.413150 1.220346 22 O 2.919184 3.537437 4.550259 1.220258 3.412910 23 O 3.311932 2.360282 3.366163 1.413668 1.411009 21 22 23 21 O 0.000000 22 O 4.447560 0.000000 23 O 2.238163 2.241447 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 2.153532 -1.141529 -0.464985 2 6 0 1.139005 -1.435004 0.438063 3 6 0 1.639816 1.152825 -0.166447 4 6 0 2.389337 0.203922 -0.774849 5 1 0 2.649204 -1.941666 -1.033030 6 1 0 3.060598 0.461638 -1.606933 7 6 0 0.788428 -0.474385 1.540590 8 1 0 -0.316636 -0.512523 1.743536 9 1 0 1.289019 -0.826874 2.484645 10 6 0 1.212264 0.958269 1.249507 11 1 0 0.385659 1.670438 1.515191 12 1 0 2.092321 1.223154 1.901213 13 1 0 1.678157 2.196863 -0.514447 14 1 0 0.774194 -2.464247 0.592208 15 6 0 -0.206503 0.593827 -1.117917 16 1 0 0.182654 1.139798 -1.981255 17 6 0 -0.402594 -0.795901 -1.038084 18 1 0 -0.051153 -1.522537 -1.775194 19 6 0 -1.249681 1.235418 -0.273660 20 6 0 -1.615843 -1.018292 -0.203208 21 8 0 -2.238094 -2.002188 0.162848 22 8 0 -1.511545 2.384028 0.044385 23 8 0 -2.104184 0.230791 0.235268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2330117 0.8718753 0.6688589 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3994223969 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.463522295988E-01 A.U. after 15 cycles Convg = 0.9930D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004720147 -0.004730662 -0.012192198 2 6 -0.002168138 0.007630104 -0.004083390 3 6 0.013789957 0.041900681 -0.004581262 4 6 -0.023823992 -0.031636713 0.006231434 5 1 0.000244615 -0.000059540 0.000516045 6 1 -0.000812254 -0.001742620 0.001318656 7 6 -0.002582745 -0.007552704 0.002816706 8 1 -0.000429418 -0.000122281 -0.000430172 9 1 -0.000782617 -0.001033227 0.000873328 10 6 0.001153664 -0.001267256 -0.002159542 11 1 -0.000253684 -0.000074234 -0.000247547 12 1 0.000671481 0.000256887 0.000263317 13 1 0.001102506 0.002675000 0.001150523 14 1 -0.001430476 -0.000477704 0.001852005 15 6 0.009162324 -0.009091004 0.006318233 16 1 -0.001205490 -0.000998226 0.001083382 17 6 0.002194275 0.006275316 0.006516007 18 1 0.001158031 0.000592518 -0.003766483 19 6 0.003508908 -0.001247494 -0.002520552 20 6 -0.003806343 -0.000192116 -0.000492779 21 8 0.000078698 0.000772144 0.001168760 22 8 0.001261127 -0.001088696 -0.000679244 23 8 -0.001750575 0.001211826 0.001044772 ------------------------------------------------------------------- Cartesian Forces: Max 0.041900681 RMS 0.007902908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038775583 RMS 0.003726871 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08438 -0.00176 0.00252 0.00645 0.00670 Eigenvalues --- 0.00832 0.01028 0.01267 0.01497 0.01743 Eigenvalues --- 0.01996 0.02314 0.02458 0.02616 0.02821 Eigenvalues --- 0.02881 0.02994 0.03250 0.03444 0.03585 Eigenvalues --- 0.03661 0.03850 0.03888 0.04188 0.04315 Eigenvalues --- 0.04744 0.05696 0.06455 0.06688 0.07094 Eigenvalues --- 0.08086 0.08588 0.09530 0.09921 0.10135 Eigenvalues --- 0.11430 0.13058 0.14993 0.15723 0.19386 Eigenvalues --- 0.20110 0.23161 0.27475 0.30276 0.30928 Eigenvalues --- 0.33321 0.34672 0.36579 0.39001 0.39791 Eigenvalues --- 0.39887 0.40133 0.40234 0.40560 0.40632 Eigenvalues --- 0.42296 0.43104 0.44453 0.47578 0.49024 Eigenvalues --- 0.66082 0.94420 0.95504 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D30 1 0.66876 0.53299 -0.14050 -0.13562 -0.12557 D74 D29 D4 R1 D65 1 0.12279 -0.10606 0.10446 -0.10014 -0.09963 RFO step: Lambda0=8.137009305D-04 Lambda=-1.01617647D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.12086227 RMS(Int)= 0.00539332 Iteration 2 RMS(Cart)= 0.00754766 RMS(Int)= 0.00168577 Iteration 3 RMS(Cart)= 0.00001731 RMS(Int)= 0.00168571 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00168571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62590 -0.00395 0.00000 0.02062 0.02251 2.64841 R2 2.64687 0.00424 0.00000 -0.02136 -0.01973 2.62714 R3 2.07748 -0.00003 0.00000 0.00008 0.00008 2.07756 R4 2.84167 -0.00616 0.00000 -0.05442 -0.05595 2.78572 R5 2.08401 -0.00125 0.00000 -0.00096 -0.00096 2.08305 R6 4.21031 0.00494 0.00000 -0.01187 -0.01094 4.19937 R7 2.55802 0.03878 0.00000 0.13294 0.13255 2.69057 R8 2.81916 0.00043 0.00000 -0.00734 -0.00697 2.81219 R9 2.08092 0.00259 0.00000 0.00201 0.00201 2.08293 R10 4.06474 0.01011 0.00000 -0.04047 -0.04162 4.02312 R11 2.07816 0.00187 0.00000 -0.00189 -0.00189 2.07627 R12 2.12442 -0.00032 0.00000 -0.00311 -0.00311 2.12131 R13 2.12632 -0.00057 0.00000 0.00252 0.00252 2.12885 R14 2.87640 0.00244 0.00000 0.00591 0.00462 2.88102 R15 2.12210 -0.00027 0.00000 0.00070 0.00070 2.12280 R16 2.12910 -0.00047 0.00000 -0.00127 -0.00127 2.12783 R17 2.06567 0.00140 0.00000 0.00431 0.00431 2.06998 R18 2.65651 -0.00071 0.00000 0.01676 0.01644 2.67295 R19 2.81095 0.00259 0.00000 0.01307 0.01240 2.82335 R20 2.06564 -0.00175 0.00000 -0.00108 -0.00108 2.06455 R21 2.81464 -0.00226 0.00000 -0.01190 -0.01129 2.80336 R22 2.30595 -0.00087 0.00000 -0.00144 -0.00144 2.30451 R23 2.67145 -0.00444 0.00000 -0.01837 -0.01868 2.65276 R24 2.30612 -0.00122 0.00000 -0.00098 -0.00098 2.30514 R25 2.66642 -0.00196 0.00000 -0.00240 -0.00192 2.66450 A1 2.05959 0.00317 0.00000 0.00348 0.00313 2.06271 A2 2.10745 -0.00123 0.00000 -0.00274 -0.00251 2.10495 A3 2.10472 -0.00193 0.00000 -0.00044 -0.00038 2.10434 A4 2.10805 0.00358 0.00000 0.00300 0.00321 2.11125 A5 2.12877 -0.00427 0.00000 -0.04114 -0.04124 2.08752 A6 1.58482 0.00128 0.00000 -0.01731 -0.01780 1.56702 A7 2.00050 0.00055 0.00000 0.03848 0.03853 2.03903 A8 1.71248 -0.00150 0.00000 0.03496 0.03273 1.74521 A9 1.70261 0.00053 0.00000 -0.01980 -0.01904 1.68357 A10 2.08732 -0.00339 0.00000 -0.01582 -0.01383 2.07349 A11 2.09822 0.00231 0.00000 -0.01842 -0.01878 2.07944 A12 1.66523 -0.00248 0.00000 -0.05485 -0.05803 1.60720 A13 2.01925 0.00161 0.00000 0.03010 0.02872 2.04797 A14 1.71121 0.00086 0.00000 0.09773 0.09724 1.80844 A15 1.70772 0.00042 0.00000 -0.03087 -0.03047 1.67725 A16 2.07227 -0.00739 0.00000 -0.01991 -0.02256 2.04970 A17 2.08893 0.00253 0.00000 0.02812 0.02931 2.11824 A18 2.11038 0.00476 0.00000 -0.00509 -0.00391 2.10646 A19 1.91756 -0.00092 0.00000 0.01569 0.01571 1.93327 A20 1.88737 -0.00306 0.00000 -0.01136 -0.01000 1.87737 A21 1.97811 0.00533 0.00000 0.01152 0.00930 1.98740 A22 1.84962 0.00102 0.00000 -0.00583 -0.00616 1.84347 A23 1.91789 -0.00251 0.00000 -0.00501 -0.00527 1.91262 A24 1.90861 -0.00012 0.00000 -0.00641 -0.00500 1.90361 A25 1.96498 -0.00119 0.00000 0.00940 0.00837 1.97335 A26 1.93137 0.00004 0.00000 -0.00150 -0.00042 1.93095 A27 1.86972 0.00082 0.00000 0.00352 0.00299 1.87271 A28 1.92485 0.00062 0.00000 -0.00468 -0.00618 1.91867 A29 1.90516 0.00014 0.00000 0.00630 0.00836 1.91352 A30 1.86400 -0.00040 0.00000 -0.01390 -0.01403 1.84996 A31 1.48467 0.00182 0.00000 0.08480 0.08829 1.57296 A32 1.93000 -0.00161 0.00000 -0.04380 -0.05009 1.87991 A33 1.81194 -0.00019 0.00000 -0.02460 -0.02487 1.78707 A34 2.19973 0.00086 0.00000 -0.02666 -0.02752 2.17221 A35 2.07431 0.00038 0.00000 0.02970 0.02896 2.10327 A36 1.87166 -0.00119 0.00000 -0.01294 -0.01112 1.86055 A37 1.79742 0.00369 0.00000 0.07360 0.06707 1.86449 A38 1.60444 -0.00300 0.00000 -0.10023 -0.09886 1.50557 A39 1.72077 -0.00076 0.00000 0.06388 0.06616 1.78693 A40 2.18221 0.00269 0.00000 0.03993 0.04081 2.22303 A41 1.86823 -0.00095 0.00000 0.00186 -0.00011 1.86811 A42 2.14197 -0.00159 0.00000 -0.05275 -0.05155 2.09042 A43 2.35241 0.00119 0.00000 -0.00089 -0.00025 2.35216 A44 1.89834 0.00081 0.00000 0.00772 0.00634 1.90468 A45 2.03240 -0.00199 0.00000 -0.00695 -0.00627 2.02613 A46 2.35162 -0.00052 0.00000 0.00594 0.00563 2.35725 A47 1.90067 0.00213 0.00000 0.00424 0.00472 1.90539 A48 2.03089 -0.00161 0.00000 -0.01012 -0.01040 2.02049 A49 1.88391 -0.00078 0.00000 0.00160 0.00118 1.88510 D1 -0.53508 -0.00005 0.00000 -0.04253 -0.04215 -0.57723 D2 2.94455 0.00033 0.00000 -0.05106 -0.05108 2.89348 D3 1.20932 -0.00061 0.00000 -0.01177 -0.01428 1.19504 D4 2.76738 0.00004 0.00000 -0.04462 -0.04382 2.72356 D5 -0.03617 0.00042 0.00000 -0.05316 -0.05275 -0.08892 D6 -1.77141 -0.00052 0.00000 -0.01387 -0.01595 -1.78736 D7 0.02064 -0.00044 0.00000 -0.01504 -0.01531 0.00532 D8 -2.95936 -0.00021 0.00000 -0.03606 -0.03586 -2.99522 D9 3.00163 -0.00047 0.00000 -0.01317 -0.01385 2.98778 D10 0.02163 -0.00024 0.00000 -0.03419 -0.03440 -0.01277 D11 2.54463 0.00216 0.00000 0.11289 0.11218 2.65681 D12 -1.72733 0.00118 0.00000 0.10802 0.10757 -1.61977 D13 0.39167 0.00232 0.00000 0.09934 0.10014 0.49182 D14 -0.91161 0.00086 0.00000 0.10670 0.10647 -0.80514 D15 1.09962 -0.00012 0.00000 0.10182 0.10186 1.20147 D16 -3.06456 0.00102 0.00000 0.09314 0.09444 -2.97013 D17 0.87220 0.00085 0.00000 0.11129 0.11237 0.98457 D18 2.88343 -0.00013 0.00000 0.10641 0.10776 2.99119 D19 -1.28075 0.00100 0.00000 0.09773 0.10034 -1.18041 D20 -1.20261 -0.00508 0.00000 0.10820 0.11154 -1.09107 D21 1.00818 -0.00240 0.00000 0.13446 0.13484 1.14301 D22 -3.11927 -0.00474 0.00000 0.06917 0.06787 -3.05140 D23 0.91388 -0.00137 0.00000 0.11181 0.11480 1.02868 D24 3.12466 0.00130 0.00000 0.13807 0.13810 -3.02042 D25 -1.00278 -0.00104 0.00000 0.07278 0.07113 -0.93165 D26 2.94408 -0.00101 0.00000 0.15478 0.15737 3.10145 D27 -1.12833 0.00166 0.00000 0.18103 0.18067 -0.94766 D28 1.02742 -0.00068 0.00000 0.11574 0.11370 1.14112 D29 0.61923 -0.00129 0.00000 0.00222 0.00212 0.62135 D30 -2.68601 -0.00176 0.00000 0.02667 0.02573 -2.66029 D31 -2.95502 0.00047 0.00000 -0.00131 -0.00077 -2.95579 D32 0.02292 0.00001 0.00000 0.02314 0.02284 0.04576 D33 -1.16873 -0.00005 0.00000 -0.07568 -0.07375 -1.24248 D34 1.80921 -0.00051 0.00000 -0.05123 -0.05014 1.75907 D35 -0.70908 0.00208 0.00000 0.05150 0.05053 -0.65855 D36 -2.87202 0.00210 0.00000 0.05186 0.05279 -2.81924 D37 1.38543 0.00208 0.00000 0.06721 0.06801 1.45344 D38 2.84628 0.00015 0.00000 0.06593 0.06452 2.91080 D39 0.68334 0.00017 0.00000 0.06629 0.06678 0.75012 D40 -1.34239 0.00015 0.00000 0.08164 0.08200 -1.26039 D41 1.05267 -0.00119 0.00000 0.04209 0.03641 1.08908 D42 -1.11028 -0.00116 0.00000 0.04245 0.03867 -1.07161 D43 -3.13601 -0.00118 0.00000 0.05780 0.05389 -3.08212 D44 -1.37407 -0.00109 0.00000 0.18635 0.18383 -1.19024 D45 0.83811 0.00030 0.00000 0.18421 0.17928 1.01739 D46 2.84051 -0.00189 0.00000 0.13685 0.13450 2.97501 D47 2.79802 0.00278 0.00000 0.19570 0.19490 2.99292 D48 -1.27298 0.00417 0.00000 0.19357 0.19035 -1.08264 D49 0.72942 0.00197 0.00000 0.14621 0.14556 0.87498 D50 0.74755 0.00082 0.00000 0.14930 0.14968 0.89722 D51 2.95973 0.00221 0.00000 0.14717 0.14513 3.10485 D52 -1.32106 0.00002 0.00000 0.09980 0.10034 -1.22071 D53 0.19603 0.00098 0.00000 -0.08339 -0.08462 0.11141 D54 2.36257 0.00064 0.00000 -0.08203 -0.08375 2.27882 D55 -1.87788 0.00060 0.00000 -0.09787 -0.09942 -1.97730 D56 -1.95675 0.00026 0.00000 -0.10833 -0.10794 -2.06468 D57 0.20980 -0.00008 0.00000 -0.10697 -0.10707 0.10274 D58 2.25253 -0.00012 0.00000 -0.12281 -0.12273 2.12980 D59 2.30307 0.00052 0.00000 -0.09479 -0.09479 2.20828 D60 -1.81357 0.00018 0.00000 -0.09342 -0.09392 -1.90749 D61 0.22916 0.00014 0.00000 -0.10926 -0.10959 0.11957 D62 0.21400 -0.00209 0.00000 -0.17339 -0.17555 0.03844 D63 -1.56204 -0.00210 0.00000 -0.11661 -0.11613 -1.67817 D64 2.01795 -0.00185 0.00000 -0.07592 -0.07559 1.94236 D65 1.94501 -0.00052 0.00000 -0.10855 -0.11201 1.83300 D66 0.16898 -0.00052 0.00000 -0.05177 -0.05259 0.11639 D67 -2.53422 -0.00028 0.00000 -0.01107 -0.01205 -2.54627 D68 -1.75050 -0.00044 0.00000 -0.11598 -0.11845 -1.86895 D69 2.75665 -0.00045 0.00000 -0.05921 -0.05903 2.69762 D70 0.05345 -0.00020 0.00000 -0.01851 -0.01849 0.03496 D71 1.04833 0.00201 0.00000 0.12548 0.12890 1.17724 D72 -2.10414 0.00264 0.00000 0.11173 0.11573 -1.98841 D73 -0.55681 -0.00013 0.00000 0.03198 0.03083 -0.52598 D74 2.57391 0.00050 0.00000 0.01823 0.01765 2.59156 D75 3.09189 -0.00042 0.00000 0.05852 0.05735 -3.13395 D76 -0.06058 0.00020 0.00000 0.04477 0.04418 -0.01641 D77 -1.30814 0.00259 0.00000 0.07133 0.06881 -1.23933 D78 1.82928 0.00343 0.00000 0.08862 0.08557 1.91485 D79 3.11629 -0.00086 0.00000 -0.03153 -0.03007 3.08622 D80 -0.02947 -0.00002 0.00000 -0.01424 -0.01331 -0.04278 D81 0.40063 -0.00195 0.00000 -0.02022 -0.02042 0.38021 D82 -2.74514 -0.00111 0.00000 -0.00294 -0.00366 -2.74880 D83 0.04181 -0.00021 0.00000 -0.05303 -0.05214 -0.01033 D84 -3.10841 0.00030 0.00000 -0.06391 -0.06253 3.11225 D85 -0.00862 0.00013 0.00000 0.04204 0.04100 0.03238 D86 3.12967 0.00079 0.00000 0.05578 0.05418 -3.09934 Item Value Threshold Converged? Maximum Force 0.038776 0.000450 NO RMS Force 0.003727 0.000300 NO Maximum Displacement 0.662453 0.001800 NO RMS Displacement 0.119939 0.001200 NO Predicted change in Energy=-8.615185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.188729 2.764995 -0.000975 2 6 0 -1.264169 2.974271 -1.033221 3 6 0 -1.465537 4.884233 0.876497 4 6 0 -2.299912 3.735927 0.987787 5 1 0 -2.697863 1.796548 0.106587 6 1 0 -2.904177 3.567072 1.889741 7 6 0 -0.971129 4.332662 -1.525150 8 1 0 0.070435 4.389739 -1.939874 9 1 0 -1.656113 4.533790 -2.396605 10 6 0 -1.164537 5.423269 -0.477541 11 1 0 -0.260379 6.089169 -0.446552 12 1 0 -2.026609 6.084170 -0.774048 13 1 0 -1.398227 5.583225 1.726093 14 1 0 -0.983320 2.135573 -1.691079 15 6 0 0.275940 3.762548 1.367916 16 1 0 -0.096145 3.627862 2.389331 17 6 0 0.400042 2.722196 0.417665 18 1 0 0.060902 1.688512 0.518013 19 6 0 1.374311 4.734388 1.082777 20 6 0 1.592560 3.029185 -0.409590 21 8 0 2.181099 2.467017 -1.318196 22 8 0 1.740658 5.786310 1.579183 23 8 0 2.137682 4.262188 0.003473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401477 0.000000 3 C 2.405023 2.708418 0.000000 4 C 1.390223 2.395278 1.423789 0.000000 5 H 1.099398 2.177538 3.412505 2.167041 0.000000 6 H 2.174857 3.403637 2.198014 1.098713 2.521301 7 C 2.502646 1.474141 2.513280 2.904584 3.475061 8 H 3.391599 2.146331 3.245871 3.823247 4.310002 9 H 3.025121 2.108206 3.297321 3.536265 3.852753 10 C 2.888340 2.513225 1.488146 2.506668 3.980628 11 H 3.868747 3.324810 2.157484 3.428524 4.967282 12 H 3.411869 3.212469 2.116353 2.948390 4.428295 13 H 3.398540 3.799792 1.102240 2.184180 4.318654 14 H 2.169247 1.102301 3.792112 3.386867 2.507229 15 C 2.990580 2.959523 2.128946 2.603885 3.781482 16 H 3.291962 3.674959 2.396324 2.613923 3.915810 17 C 2.622752 2.222209 2.892286 2.939803 3.248170 18 H 2.547352 2.411497 3.559658 3.160069 2.791366 19 C 4.212870 3.812746 2.851270 3.808656 5.115315 20 C 3.812468 2.924523 3.800945 4.195651 4.493725 21 O 4.573758 3.494051 4.894647 5.196840 5.126774 22 O 5.202435 4.874547 3.403997 4.569468 6.147131 23 O 4.578148 3.782335 3.759295 4.575814 5.428859 6 7 8 9 10 6 H 0.000000 7 C 3.998035 0.000000 8 H 4.918440 1.122547 0.000000 9 H 4.567819 1.126539 1.791737 0.000000 10 C 3.475031 1.524571 2.175261 2.171550 0.000000 11 H 4.336924 2.180334 2.286375 2.858319 1.123337 12 H 3.768512 2.178525 2.937319 2.274563 1.125999 13 H 2.521812 3.509544 4.125614 4.261978 2.221755 14 H 4.308266 2.203379 2.500713 2.588795 3.509196 15 C 3.228569 3.201569 3.372992 4.301077 2.870310 16 H 2.852776 4.072530 4.398889 5.114625 3.547380 17 C 3.714659 2.871975 2.906429 3.928074 3.247322 18 H 3.768597 3.497304 3.652113 4.420265 4.054780 19 C 4.507691 3.530404 3.309878 4.618420 3.058578 20 C 5.079065 3.084806 2.551420 4.094624 3.652101 21 O 6.112366 3.668788 2.922028 4.489846 4.543062 22 O 5.157128 4.370786 4.138094 5.377152 3.577999 23 O 5.427849 3.465020 2.840137 4.497447 3.533290 11 12 13 14 15 11 H 0.000000 12 H 1.796343 0.000000 13 H 2.504210 2.626121 0.000000 14 H 4.207423 4.185787 4.871910 0.000000 15 C 2.998850 3.908922 2.499198 3.686493 0.000000 16 H 3.758622 4.446022 2.441055 4.434383 1.095389 17 C 3.538295 4.314126 3.623705 2.589328 1.414465 18 H 4.516569 5.034773 4.330970 2.484019 2.251711 19 C 2.616580 4.103165 2.970075 4.472867 1.494053 20 C 3.577465 4.750174 4.475385 3.012626 2.330416 21 O 4.454275 5.575366 5.638264 3.203505 3.538818 22 O 2.863473 4.451822 3.148878 5.607366 2.507120 23 O 3.048127 4.611451 4.149122 4.139403 2.361658 16 17 18 19 20 16 H 0.000000 17 C 2.225736 0.000000 18 H 2.699551 1.092515 0.000000 19 C 2.256928 2.332485 3.364723 0.000000 20 C 3.323267 1.483473 2.236924 2.276512 0.000000 21 O 4.503239 2.500099 2.910837 3.399492 1.219826 22 O 2.947726 3.540505 4.554077 1.219497 3.402778 23 O 3.329365 2.358500 3.346876 1.403782 1.409992 21 22 23 21 O 0.000000 22 O 4.427924 0.000000 23 O 2.229649 2.227878 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 2.278738 -0.774009 -0.695576 2 6 0 1.397178 -1.364335 0.220123 3 6 0 1.392126 1.337931 0.037747 4 6 0 2.284053 0.612138 -0.801816 5 1 0 2.836283 -1.391987 -1.413855 6 1 0 2.850540 1.122929 -1.592611 7 6 0 1.052272 -0.689038 1.484285 8 1 0 0.031482 -0.997653 1.834793 9 1 0 1.767882 -1.057161 2.272623 10 6 0 1.129753 0.831864 1.412387 11 1 0 0.188611 1.283304 1.827525 12 1 0 1.966553 1.199627 2.069952 13 1 0 1.242056 2.414940 -0.142430 14 1 0 1.198382 -2.447117 0.164176 15 6 0 -0.305047 0.684761 -1.069223 16 1 0 0.021937 1.281830 -1.927400 17 6 0 -0.321227 -0.729258 -1.037644 18 1 0 0.070915 -1.413944 -1.793303 19 6 0 -1.441313 1.143851 -0.214628 20 6 0 -1.485925 -1.132222 -0.211938 21 8 0 -1.994620 -2.195233 0.103043 22 8 0 -1.891836 2.231497 0.103534 23 8 0 -2.120830 0.023127 0.288202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2173333 0.8505915 0.6599715 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1976419913 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.477595163537E-01 A.U. after 16 cycles Convg = 0.8941D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001647145 0.002190087 -0.004633715 2 6 0.000958057 -0.011563994 0.012003575 3 6 -0.010595540 -0.021288837 0.006394556 4 6 0.010334064 0.020649273 -0.004149859 5 1 0.000289771 -0.000164122 -0.000229211 6 1 0.001340182 0.000077222 -0.000180348 7 6 0.000433180 0.009595551 -0.002815803 8 1 0.002129890 -0.001385759 0.000457590 9 1 -0.000852749 0.000401125 -0.000125789 10 6 0.001513457 -0.001581871 0.001599092 11 1 0.000984346 -0.001093388 0.001184728 12 1 -0.000348192 -0.000639191 -0.000432982 13 1 -0.000551301 0.001313374 -0.001861252 14 1 -0.000657458 0.000705429 -0.001324349 15 6 -0.003113174 0.000245111 -0.002383067 16 1 0.001102281 0.001468557 -0.000408438 17 6 -0.001616321 -0.000021419 -0.003525839 18 1 0.001369498 0.000453531 0.002764883 19 6 -0.003142450 -0.002537791 0.002487659 20 6 -0.002366237 0.001343583 -0.001738326 21 8 0.000347813 -0.001074695 -0.002047910 22 8 -0.000602559 0.002609389 0.000999463 23 8 0.001396299 0.000298837 -0.002034659 ------------------------------------------------------------------- Cartesian Forces: Max 0.021288837 RMS 0.004949818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020444209 RMS 0.002302185 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping 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 --- -0.08464 -0.00394 0.00251 0.00653 0.00723 Eigenvalues --- 0.00831 0.01042 0.01411 0.01651 0.01781 Eigenvalues --- 0.02000 0.02310 0.02449 0.02670 0.02827 Eigenvalues --- 0.02965 0.03130 0.03272 0.03550 0.03613 Eigenvalues --- 0.03713 0.03842 0.03879 0.04209 0.04312 Eigenvalues --- 0.04719 0.05767 0.06517 0.06677 0.07102 Eigenvalues --- 0.08080 0.08591 0.09532 0.10005 0.10125 Eigenvalues --- 0.11423 0.13063 0.14979 0.15617 0.19336 Eigenvalues --- 0.20110 0.23344 0.27412 0.30196 0.30867 Eigenvalues --- 0.33279 0.34687 0.37251 0.38994 0.39792 Eigenvalues --- 0.39889 0.40134 0.40257 0.40558 0.40630 Eigenvalues --- 0.42280 0.43352 0.44566 0.47511 0.49019 Eigenvalues --- 0.65830 0.94413 0.95529 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D74 1 0.66906 0.53419 -0.13668 -0.13464 0.12290 D30 D4 D29 R1 D73 1 -0.12286 0.10492 -0.10408 -0.10374 0.09476 RFO step: Lambda0=8.045177728D-05 Lambda=-9.03455963D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.12058463 RMS(Int)= 0.00531927 Iteration 2 RMS(Cart)= 0.00763039 RMS(Int)= 0.00099628 Iteration 3 RMS(Cart)= 0.00002041 RMS(Int)= 0.00099617 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64841 -0.00551 0.00000 -0.02265 -0.02176 2.62665 R2 2.62714 0.00330 0.00000 0.01549 0.01643 2.64357 R3 2.07756 -0.00001 0.00000 0.00039 0.00039 2.07795 R4 2.78572 0.00567 0.00000 0.03994 0.03884 2.82456 R5 2.08305 0.00009 0.00000 0.00087 0.00087 2.08392 R6 4.19937 -0.00553 0.00000 -0.11513 -0.11599 4.08338 R7 2.69057 -0.02044 0.00000 -0.04816 -0.04817 2.64240 R8 2.81219 -0.00180 0.00000 0.00061 0.00115 2.81334 R9 2.08293 -0.00064 0.00000 0.00238 0.00238 2.08531 R10 4.02312 -0.00402 0.00000 0.09112 0.09187 4.11500 R11 2.07627 -0.00090 0.00000 0.00087 0.00087 2.07714 R12 2.12131 0.00174 0.00000 0.00115 0.00115 2.12245 R13 2.12885 0.00069 0.00000 -0.00007 -0.00007 2.12878 R14 2.88102 -0.00289 0.00000 -0.00937 -0.01008 2.87094 R15 2.12280 0.00018 0.00000 0.00194 0.00194 2.12474 R16 2.12783 0.00001 0.00000 0.00032 0.00032 2.12815 R17 2.06998 -0.00094 0.00000 -0.00383 -0.00383 2.06616 R18 2.67295 -0.00212 0.00000 -0.01489 -0.01546 2.65749 R19 2.82335 -0.00266 0.00000 -0.01054 -0.01051 2.81284 R20 2.06455 -0.00060 0.00000 -0.00127 -0.00127 2.06328 R21 2.80336 0.00012 0.00000 0.00298 0.00281 2.80617 R22 2.30451 0.00248 0.00000 0.00259 0.00259 2.30710 R23 2.65276 0.00395 0.00000 0.01530 0.01557 2.66834 R24 2.30514 0.00219 0.00000 0.00177 0.00177 2.30691 R25 2.66450 0.00200 0.00000 0.00216 0.00233 2.66683 A1 2.06271 -0.00071 0.00000 -0.00125 -0.00205 2.06066 A2 2.10495 -0.00009 0.00000 0.00309 0.00356 2.10851 A3 2.10434 0.00074 0.00000 -0.00175 -0.00147 2.10287 A4 2.11125 -0.00222 0.00000 -0.01550 -0.01397 2.09729 A5 2.08752 0.00224 0.00000 0.03280 0.03166 2.11919 A6 1.56702 0.00245 0.00000 0.11659 0.11590 1.68292 A7 2.03903 -0.00011 0.00000 -0.02825 -0.02929 2.00974 A8 1.74521 -0.00266 0.00000 -0.06755 -0.06906 1.67615 A9 1.68357 0.00054 0.00000 -0.01360 -0.01539 1.66818 A10 2.07349 0.00065 0.00000 0.01159 0.01206 2.08555 A11 2.07944 0.00072 0.00000 0.04439 0.04407 2.12351 A12 1.60720 0.00317 0.00000 0.04063 0.03909 1.64629 A13 2.04797 -0.00151 0.00000 -0.04150 -0.04228 2.00569 A14 1.80844 -0.00393 0.00000 -0.10163 -0.10129 1.70715 A15 1.67725 0.00122 0.00000 0.03258 0.02964 1.70689 A16 2.04970 0.00316 0.00000 0.01165 0.00984 2.05955 A17 2.11824 -0.00126 0.00000 -0.01202 -0.01128 2.10697 A18 2.10646 -0.00199 0.00000 -0.00269 -0.00198 2.10449 A19 1.93327 -0.00088 0.00000 -0.01574 -0.01461 1.91866 A20 1.87737 0.00175 0.00000 -0.00071 -0.00008 1.87728 A21 1.98740 -0.00276 0.00000 -0.01063 -0.01350 1.97390 A22 1.84347 0.00013 0.00000 0.01450 0.01402 1.85749 A23 1.91262 0.00227 0.00000 0.02001 0.02043 1.93305 A24 1.90361 -0.00031 0.00000 -0.00590 -0.00481 1.89880 A25 1.97335 0.00213 0.00000 0.01612 0.01505 1.98840 A26 1.93095 -0.00128 0.00000 -0.01681 -0.01658 1.91437 A27 1.87271 -0.00049 0.00000 0.00168 0.00212 1.87482 A28 1.91867 -0.00010 0.00000 0.00186 0.00220 1.92087 A29 1.91352 -0.00133 0.00000 -0.00751 -0.00718 1.90633 A30 1.84996 0.00099 0.00000 0.00387 0.00369 1.85366 A31 1.57296 0.00068 0.00000 0.05894 0.06043 1.63339 A32 1.87991 0.00087 0.00000 -0.00270 -0.00591 1.87400 A33 1.78707 -0.00231 0.00000 -0.09969 -0.09905 1.68802 A34 2.17221 -0.00043 0.00000 0.00254 0.00163 2.17384 A35 2.10327 -0.00013 0.00000 0.01305 0.01423 2.11750 A36 1.86055 0.00085 0.00000 0.00321 0.00230 1.86285 A37 1.86449 -0.00036 0.00000 0.01457 0.01130 1.87579 A38 1.50557 0.00237 0.00000 0.02677 0.02740 1.53297 A39 1.78693 -0.00327 0.00000 -0.06434 -0.06258 1.72435 A40 2.22303 -0.00251 0.00000 0.00417 0.00409 2.22712 A41 1.86811 0.00186 0.00000 0.00733 0.00734 1.87546 A42 2.09042 0.00099 0.00000 -0.00452 -0.00432 2.08610 A43 2.35216 -0.00084 0.00000 -0.00111 -0.00104 2.35113 A44 1.90468 -0.00053 0.00000 0.00016 -0.00023 1.90445 A45 2.02613 0.00139 0.00000 0.00141 0.00148 2.02761 A46 2.35725 0.00036 0.00000 -0.00242 -0.00213 2.35512 A47 1.90539 -0.00186 0.00000 -0.00447 -0.00506 1.90033 A48 2.02049 0.00150 0.00000 0.00692 0.00722 2.02771 A49 1.88510 -0.00029 0.00000 -0.00410 -0.00431 1.88078 D1 -0.57723 0.00028 0.00000 -0.01764 -0.01769 -0.59492 D2 2.89348 0.00058 0.00000 0.02598 0.02664 2.92012 D3 1.19504 -0.00160 0.00000 -0.02734 -0.03021 1.16483 D4 2.72356 0.00067 0.00000 -0.01815 -0.01779 2.70577 D5 -0.08892 0.00097 0.00000 0.02547 0.02655 -0.06237 D6 -1.78736 -0.00121 0.00000 -0.02786 -0.03030 -1.81766 D7 0.00532 0.00011 0.00000 -0.00782 -0.00824 -0.00292 D8 -2.99522 0.00092 0.00000 0.01671 0.01686 -2.97835 D9 2.98778 -0.00036 0.00000 -0.00685 -0.00766 2.98011 D10 -0.01277 0.00045 0.00000 0.01769 0.01744 0.00467 D11 2.65681 -0.00054 0.00000 0.07914 0.07832 2.73513 D12 -1.61977 0.00014 0.00000 0.08773 0.08728 -1.53248 D13 0.49182 -0.00077 0.00000 0.07302 0.07276 0.56457 D14 -0.80514 -0.00039 0.00000 0.04769 0.04757 -0.75757 D15 1.20147 0.00029 0.00000 0.05629 0.05653 1.25800 D16 -2.97013 -0.00062 0.00000 0.04157 0.04200 -2.92813 D17 0.98457 -0.00128 0.00000 -0.01399 -0.01303 0.97155 D18 2.99119 -0.00060 0.00000 -0.00539 -0.00407 2.98712 D19 -1.18041 -0.00151 0.00000 -0.02011 -0.01860 -1.19901 D20 -1.09107 0.00364 0.00000 0.13285 0.13381 -0.95726 D21 1.14301 0.00172 0.00000 0.14840 0.14986 1.29287 D22 -3.05140 0.00308 0.00000 0.14632 0.14761 -2.90379 D23 1.02868 0.00160 0.00000 0.13387 0.13218 1.16086 D24 -3.02042 -0.00032 0.00000 0.14941 0.14823 -2.87220 D25 -0.93165 0.00104 0.00000 0.14733 0.14598 -0.78567 D26 3.10145 0.00103 0.00000 0.08564 0.08549 -3.09625 D27 -0.94766 -0.00089 0.00000 0.10119 0.10154 -0.84611 D28 1.14112 0.00047 0.00000 0.09911 0.09929 1.24041 D29 0.62135 0.00011 0.00000 -0.02005 -0.01993 0.60143 D30 -2.66029 -0.00064 0.00000 -0.04522 -0.04579 -2.70607 D31 -2.95579 -0.00063 0.00000 0.00584 0.00686 -2.94893 D32 0.04576 -0.00137 0.00000 -0.01933 -0.01900 0.02675 D33 -1.24248 0.00267 0.00000 0.07162 0.07236 -1.17012 D34 1.75907 0.00192 0.00000 0.04646 0.04650 1.80557 D35 -0.65855 0.00005 0.00000 0.07701 0.07725 -0.58130 D36 -2.81924 -0.00041 0.00000 0.07552 0.07608 -2.74315 D37 1.45344 -0.00064 0.00000 0.07874 0.07912 1.53257 D38 2.91080 0.00023 0.00000 0.03058 0.03175 2.94255 D39 0.75012 -0.00023 0.00000 0.02909 0.03058 0.78070 D40 -1.26039 -0.00046 0.00000 0.03231 0.03362 -1.22677 D41 1.08908 0.00169 0.00000 0.06827 0.06625 1.15533 D42 -1.07161 0.00123 0.00000 0.06678 0.06508 -1.00653 D43 -3.08212 0.00101 0.00000 0.07000 0.06812 -3.01399 D44 -1.19024 -0.00119 0.00000 0.03839 0.03634 -1.15390 D45 1.01739 -0.00118 0.00000 0.06398 0.06193 1.07932 D46 2.97501 -0.00092 0.00000 0.02326 0.02266 2.99768 D47 2.99292 -0.00210 0.00000 0.03269 0.03186 3.02478 D48 -1.08264 -0.00209 0.00000 0.05828 0.05745 -1.02519 D49 0.87498 -0.00183 0.00000 0.01756 0.01819 0.89317 D50 0.89722 0.00012 0.00000 0.09244 0.09221 0.98943 D51 3.10485 0.00013 0.00000 0.11803 0.11780 -3.06053 D52 -1.22071 0.00040 0.00000 0.07731 0.07854 -1.14218 D53 0.11141 -0.00087 0.00000 -0.09882 -0.09876 0.01264 D54 2.27882 -0.00107 0.00000 -0.10767 -0.10784 2.17098 D55 -1.97730 -0.00071 0.00000 -0.10627 -0.10628 -2.08358 D56 -2.06468 0.00056 0.00000 -0.08588 -0.08536 -2.15004 D57 0.10274 0.00035 0.00000 -0.09473 -0.09444 0.00830 D58 2.12980 0.00072 0.00000 -0.09333 -0.09288 2.03692 D59 2.20828 -0.00067 0.00000 -0.11092 -0.11091 2.09736 D60 -1.90749 -0.00087 0.00000 -0.11976 -0.11999 -2.02748 D61 0.11957 -0.00050 0.00000 -0.11837 -0.11843 0.00114 D62 0.03844 0.00039 0.00000 -0.10932 -0.11023 -0.07179 D63 -1.67817 -0.00140 0.00000 -0.15844 -0.15806 -1.83623 D64 1.94236 -0.00267 0.00000 -0.17261 -0.17298 1.76938 D65 1.83300 0.00174 0.00000 -0.03323 -0.03453 1.79847 D66 0.11639 -0.00005 0.00000 -0.08235 -0.08236 0.03403 D67 -2.54627 -0.00132 0.00000 -0.09652 -0.09728 -2.64355 D68 -1.86895 0.00226 0.00000 0.00342 0.00249 -1.86647 D69 2.69762 0.00047 0.00000 -0.04571 -0.04535 2.65227 D70 0.03496 -0.00080 0.00000 -0.05987 -0.06027 -0.02530 D71 1.17724 -0.00075 0.00000 0.07409 0.07490 1.25214 D72 -1.98841 0.00049 0.00000 0.10026 0.10109 -1.88732 D73 -0.52598 -0.00008 0.00000 0.06169 0.06141 -0.46457 D74 2.59156 0.00116 0.00000 0.08786 0.08760 2.67916 D75 -3.13395 -0.00044 0.00000 0.03070 0.03057 -3.10338 D76 -0.01641 0.00080 0.00000 0.05688 0.05675 0.04035 D77 -1.23933 -0.00044 0.00000 0.04014 0.03840 -1.20093 D78 1.91485 -0.00046 0.00000 0.03651 0.03433 1.94918 D79 3.08622 0.00066 0.00000 0.04840 0.04923 3.13546 D80 -0.04278 0.00065 0.00000 0.04477 0.04516 0.00238 D81 0.38021 0.00069 0.00000 0.03302 0.03335 0.41355 D82 -2.74880 0.00067 0.00000 0.02939 0.02928 -2.71952 D83 -0.01033 -0.00040 0.00000 -0.02894 -0.02849 -0.03882 D84 3.11225 0.00055 0.00000 -0.00829 -0.00779 3.10446 D85 0.03238 -0.00018 0.00000 -0.00904 -0.00942 0.02296 D86 -3.09934 -0.00019 0.00000 -0.01183 -0.01257 -3.11191 Item Value Threshold Converged? Maximum Force 0.020444 0.000450 NO RMS Force 0.002302 0.000300 NO Maximum Displacement 0.521749 0.001800 NO RMS Displacement 0.120502 0.001200 NO Predicted change in Energy=-6.851704D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.243273 2.774954 0.025709 2 6 0 -1.259372 2.898435 -0.948300 3 6 0 -1.484111 4.880734 0.885035 4 6 0 -2.363670 3.797278 0.972985 5 1 0 -2.805909 1.837406 0.142200 6 1 0 -3.017567 3.677520 1.848350 7 6 0 -0.897833 4.246154 -1.484070 8 1 0 0.142188 4.223447 -1.907524 9 1 0 -1.588306 4.465383 -2.346733 10 6 0 -1.035408 5.353758 -0.453359 11 1 0 -0.063189 5.909431 -0.352321 12 1 0 -1.791121 6.105899 -0.815900 13 1 0 -1.401680 5.627130 1.693617 14 1 0 -0.975345 2.047511 -1.589658 15 6 0 0.277284 3.703673 1.388811 16 1 0 -0.064444 3.501809 2.407593 17 6 0 0.428494 2.725575 0.389768 18 1 0 0.208234 1.658699 0.463106 19 6 0 1.282355 4.764452 1.105648 20 6 0 1.496757 3.190654 -0.530895 21 8 0 2.022629 2.743115 -1.537588 22 8 0 1.611055 5.804578 1.653926 23 8 0 1.979014 4.437256 -0.078167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389965 0.000000 3 C 2.397724 2.709453 0.000000 4 C 1.398919 2.391386 1.398298 0.000000 5 H 1.099603 2.169505 3.400118 2.174138 0.000000 6 H 2.176276 3.394035 2.174210 1.099176 2.518286 7 C 2.500814 1.494694 2.521720 2.896082 3.476720 8 H 3.394988 2.154098 3.297766 3.841650 4.311129 9 H 2.985801 2.125827 3.260015 3.473914 3.818849 10 C 2.887677 2.514705 1.488753 2.494267 3.981721 11 H 3.836746 3.294260 2.146692 3.392616 4.934416 12 H 3.465247 3.253938 2.118599 2.976181 4.490855 13 H 3.409561 3.800757 1.103498 2.189314 4.329061 14 H 2.178583 1.102761 3.796064 3.399451 2.528724 15 C 3.012270 2.910636 2.177562 2.675128 3.813538 16 H 3.308925 3.613022 2.497013 2.726141 3.926560 17 C 2.696908 2.160832 2.923706 3.047108 3.363257 18 H 2.728961 2.383878 3.663819 3.383517 3.036441 19 C 4.189800 3.763123 2.777684 3.774457 5.119545 20 C 3.804003 2.802831 3.707669 4.187188 4.560403 21 O 4.543439 3.338101 4.768202 5.162738 5.191992 22 O 5.165807 4.843201 3.320352 4.504595 6.126446 23 O 4.538914 3.689477 3.621832 4.513690 5.450071 6 7 8 9 10 6 H 0.000000 7 C 3.990193 0.000000 8 H 4.938489 1.123153 0.000000 9 H 4.501359 1.126500 1.801679 0.000000 10 C 3.469379 1.519236 2.186077 2.163278 0.000000 11 H 4.307288 2.178067 2.302907 2.896367 1.124363 12 H 3.807811 2.168655 2.910834 2.252970 1.126168 13 H 2.536930 3.501236 4.161979 4.208196 2.195084 14 H 4.318275 2.202542 2.466701 2.606719 3.496577 15 C 3.326846 3.150973 3.339796 4.244398 2.799916 16 H 3.010741 4.048904 4.379919 5.084707 3.543661 17 C 3.861217 2.753647 2.757379 3.818749 3.124295 18 H 4.049732 3.421959 3.493162 4.358925 4.004999 19 C 4.496928 3.424689 3.266783 4.499897 2.854788 20 C 5.126107 2.785082 2.190119 3.799975 3.331200 21 O 6.143393 3.284980 2.421631 4.081639 4.164446 22 O 5.097678 4.309318 4.164309 5.294773 3.412866 23 O 5.408742 3.207698 2.601190 4.227642 3.172930 11 12 13 14 15 11 H 0.000000 12 H 1.799793 0.000000 13 H 2.461120 2.584291 0.000000 14 H 4.156617 4.211259 4.875995 0.000000 15 C 2.830694 3.861313 2.571286 3.630871 0.000000 16 H 3.662481 4.489277 2.610546 4.350027 1.093364 17 C 3.305962 4.219824 3.669956 2.519655 1.406281 18 H 4.336741 5.040919 4.455831 2.401224 2.245800 19 C 2.290664 3.864982 2.879924 4.443383 1.488490 20 C 3.139597 4.403410 4.391561 2.922164 2.331432 21 O 3.972538 5.135547 5.521243 3.078055 3.540158 22 O 2.615170 4.214931 3.018217 5.596950 2.502605 23 O 2.532401 4.188381 3.998013 4.089465 2.363483 16 17 18 19 20 16 H 0.000000 17 C 2.217463 0.000000 18 H 2.693035 1.091842 0.000000 19 C 2.259025 2.323485 3.348477 0.000000 20 C 3.341987 1.484960 2.234999 2.280588 0.000000 21 O 4.527245 2.501255 2.910459 3.408887 1.220764 22 O 2.945854 3.532252 4.535887 1.220866 3.408681 23 O 3.351087 2.356465 3.339015 1.412023 1.411223 21 22 23 21 O 0.000000 22 O 4.441589 0.000000 23 O 2.236499 2.237210 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 2.379052 -0.599464 -0.615906 2 6 0 1.410461 -1.330189 0.062234 3 6 0 1.305301 1.372281 0.225734 4 6 0 2.329222 0.796072 -0.532425 5 1 0 3.067789 -1.092113 -1.317379 6 1 0 2.973078 1.419974 -1.168337 7 6 0 0.871420 -0.834964 1.365422 8 1 0 -0.144433 -1.276197 1.552043 9 1 0 1.543006 -1.225190 2.181325 10 6 0 0.824391 0.680992 1.453427 11 1 0 -0.219698 1.021025 1.695183 12 1 0 1.472308 1.023067 2.308670 13 1 0 1.097692 2.455503 0.190568 14 1 0 1.266671 -2.407306 -0.125453 15 6 0 -0.279754 0.723861 -1.119229 16 1 0 0.063742 1.358408 -1.940694 17 6 0 -0.265568 -0.682225 -1.137876 18 1 0 0.104038 -1.334311 -1.931786 19 6 0 -1.420065 1.129486 -0.252764 20 6 0 -1.367972 -1.150495 -0.260076 21 8 0 -1.800560 -2.242412 0.072865 22 8 0 -1.907515 2.197881 0.081059 23 8 0 -2.034815 -0.027342 0.274151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2308420 0.9014676 0.6838179 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.5624587869 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.474989055703E-01 A.U. after 16 cycles Convg = 0.3520D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000650050 0.001172221 0.002950733 2 6 0.005136678 0.003381462 -0.006006310 3 6 -0.002310638 -0.004314834 0.000589334 4 6 0.005355153 0.003457319 0.000350797 5 1 0.000196369 0.000047204 0.000442592 6 1 0.000036309 -0.000467601 -0.000136018 7 6 -0.006796777 -0.002549746 -0.000271342 8 1 -0.002442819 0.003343927 -0.003230109 9 1 0.000349795 -0.000588159 -0.000148296 10 6 -0.000045338 0.002743850 -0.000661624 11 1 -0.000833392 0.001706370 -0.002160724 12 1 -0.000206361 -0.000085375 -0.000057778 13 1 -0.001254731 -0.002248838 0.000625819 14 1 -0.002689455 -0.000294684 -0.000513310 15 6 0.001654154 -0.002015099 0.001942910 16 1 -0.001864424 0.003172758 -0.000780707 17 6 -0.003550448 -0.004691762 -0.001709437 18 1 -0.000008895 -0.000611186 0.003033057 19 6 0.001900702 0.000658497 0.001421345 20 6 0.005853055 0.000396533 0.002768954 21 8 0.001383542 -0.000638889 0.000030564 22 8 0.000302621 -0.000738526 -0.000486302 23 8 0.000484951 -0.000835443 0.002005853 ------------------------------------------------------------------- Cartesian Forces: Max 0.006796777 RMS 0.002376880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010345562 RMS 0.002573329 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping 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 --- -0.08437 -0.00968 0.00265 0.00668 0.00724 Eigenvalues --- 0.00829 0.01043 0.01487 0.01711 0.01889 Eigenvalues --- 0.02055 0.02360 0.02471 0.02734 0.02890 Eigenvalues --- 0.02967 0.03212 0.03404 0.03549 0.03675 Eigenvalues --- 0.03831 0.03859 0.04052 0.04284 0.04468 Eigenvalues --- 0.05194 0.06164 0.06664 0.07058 0.07596 Eigenvalues --- 0.08172 0.09364 0.09530 0.09989 0.10136 Eigenvalues --- 0.11352 0.12939 0.14994 0.15486 0.19518 Eigenvalues --- 0.20228 0.23340 0.27446 0.30064 0.30855 Eigenvalues --- 0.33231 0.34653 0.37181 0.38977 0.39782 Eigenvalues --- 0.39890 0.40132 0.40251 0.40558 0.40629 Eigenvalues --- 0.42267 0.43340 0.44550 0.47591 0.48715 Eigenvalues --- 0.65621 0.94414 0.95527 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D74 1 -0.67314 -0.52618 0.13914 0.13697 -0.12986 D30 R1 D29 D4 D73 1 0.12679 0.10634 0.10562 -0.10286 -0.10071 RFO step: Lambda0=7.939964310D-05 Lambda=-1.43857277D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13920352 RMS(Int)= 0.00716688 Iteration 2 RMS(Cart)= 0.00930425 RMS(Int)= 0.00134835 Iteration 3 RMS(Cart)= 0.00003795 RMS(Int)= 0.00134795 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00134795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62665 0.00057 0.00000 0.00855 0.00788 2.63454 R2 2.64357 -0.00378 0.00000 -0.00430 -0.00513 2.63844 R3 2.07795 -0.00009 0.00000 -0.00047 -0.00047 2.07748 R4 2.82456 0.00076 0.00000 0.01985 0.02016 2.84472 R5 2.08392 -0.00017 0.00000 -0.00056 -0.00056 2.08336 R6 4.08338 0.00834 0.00000 0.00648 0.00627 4.08965 R7 2.64240 -0.00723 0.00000 -0.03727 -0.03739 2.60501 R8 2.81334 0.00434 0.00000 0.00376 0.00408 2.81742 R9 2.08531 -0.00116 0.00000 -0.00034 -0.00034 2.08497 R10 4.11500 0.00241 0.00000 -0.00843 -0.00827 4.10673 R11 2.07714 -0.00008 0.00000 0.00124 0.00124 2.07838 R12 2.12245 -0.00111 0.00000 -0.00614 -0.00614 2.11631 R13 2.12878 -0.00022 0.00000 -0.00013 -0.00013 2.12865 R14 2.87094 0.00262 0.00000 0.00722 0.00809 2.87903 R15 2.12474 -0.00007 0.00000 -0.00218 -0.00218 2.12256 R16 2.12815 0.00010 0.00000 -0.00004 -0.00004 2.12811 R17 2.06616 -0.00073 0.00000 -0.00321 -0.00321 2.06295 R18 2.65749 0.00449 0.00000 0.00594 0.00650 2.66399 R19 2.81284 0.00123 0.00000 -0.00784 -0.00765 2.80519 R20 2.06328 0.00080 0.00000 0.00388 0.00388 2.06716 R21 2.80617 0.00339 0.00000 0.02017 0.02028 2.82645 R22 2.30710 -0.00077 0.00000 -0.00074 -0.00074 2.30636 R23 2.66834 -0.00190 0.00000 -0.00652 -0.00690 2.66144 R24 2.30691 0.00081 0.00000 -0.00020 -0.00020 2.30671 R25 2.66683 -0.00104 0.00000 -0.00343 -0.00386 2.66296 A1 2.06066 0.00113 0.00000 0.00056 -0.00146 2.05920 A2 2.10851 -0.00029 0.00000 0.00117 0.00209 2.11060 A3 2.10287 -0.00078 0.00000 -0.00125 -0.00029 2.10258 A4 2.09729 -0.00207 0.00000 -0.03826 -0.03716 2.06013 A5 2.11919 -0.00014 0.00000 -0.01989 -0.02066 2.09853 A6 1.68292 -0.00762 0.00000 -0.06641 -0.06455 1.61838 A7 2.00974 0.00134 0.00000 0.03232 0.02904 2.03878 A8 1.67615 0.01035 0.00000 0.13472 0.13202 1.80817 A9 1.66818 0.00030 0.00000 0.01058 0.00795 1.67613 A10 2.08555 -0.00065 0.00000 0.01204 0.01443 2.09998 A11 2.12351 -0.00116 0.00000 -0.01719 -0.01931 2.10420 A12 1.64629 -0.00570 0.00000 -0.10204 -0.10178 1.54451 A13 2.00569 0.00113 0.00000 0.00525 0.00513 2.01083 A14 1.70715 0.00939 0.00000 0.11176 0.10903 1.81619 A15 1.70689 -0.00155 0.00000 -0.00348 -0.00448 1.70241 A16 2.05955 0.00151 0.00000 -0.00002 -0.00158 2.05797 A17 2.10697 -0.00107 0.00000 -0.00844 -0.00796 2.09901 A18 2.10449 -0.00034 0.00000 0.00558 0.00638 2.11086 A19 1.91866 0.00286 0.00000 0.02831 0.02994 1.94860 A20 1.87728 -0.00052 0.00000 -0.01805 -0.01707 1.86021 A21 1.97390 -0.00088 0.00000 -0.00551 -0.00961 1.96430 A22 1.85749 -0.00144 0.00000 -0.01273 -0.01320 1.84430 A23 1.93305 -0.00176 0.00000 -0.00302 -0.00206 1.93099 A24 1.89880 0.00174 0.00000 0.00975 0.01100 1.90981 A25 1.98840 -0.00121 0.00000 -0.00653 -0.01050 1.97790 A26 1.91437 0.00292 0.00000 0.02240 0.02344 1.93781 A27 1.87482 -0.00098 0.00000 -0.00920 -0.00776 1.86706 A28 1.92087 -0.00112 0.00000 -0.00084 0.00040 1.92128 A29 1.90633 0.00119 0.00000 0.00441 0.00543 1.91177 A30 1.85366 -0.00078 0.00000 -0.01096 -0.01151 1.84215 A31 1.63339 -0.00415 0.00000 -0.06109 -0.05972 1.57367 A32 1.87400 0.00008 0.00000 0.01265 0.00933 1.88333 A33 1.68802 0.00492 0.00000 0.02420 0.02517 1.71319 A34 2.17384 0.00259 0.00000 0.04071 0.04178 2.21562 A35 2.11750 -0.00211 0.00000 -0.04204 -0.04283 2.07467 A36 1.86285 -0.00067 0.00000 0.01534 0.01492 1.87777 A37 1.87579 -0.00220 0.00000 -0.02370 -0.02642 1.84937 A38 1.53297 -0.00021 0.00000 0.00521 0.00595 1.53892 A39 1.72435 0.00627 0.00000 0.11988 0.12078 1.84513 A40 2.22712 0.00052 0.00000 -0.02090 -0.02103 2.20609 A41 1.87546 -0.00200 0.00000 -0.02204 -0.02219 1.85327 A42 2.08610 0.00003 0.00000 0.00208 -0.00208 2.08402 A43 2.35113 -0.00012 0.00000 0.00228 0.00203 2.35316 A44 1.90445 0.00124 0.00000 -0.00219 -0.00187 1.90258 A45 2.02761 -0.00112 0.00000 -0.00006 -0.00029 2.02732 A46 2.35512 -0.00008 0.00000 -0.00743 -0.00762 2.34750 A47 1.90033 0.00083 0.00000 0.00781 0.00808 1.90841 A48 2.02771 -0.00076 0.00000 -0.00048 -0.00064 2.02707 A49 1.88078 0.00065 0.00000 0.00044 0.00022 1.88101 D1 -0.59492 -0.00250 0.00000 -0.05318 -0.05272 -0.64764 D2 2.92012 -0.00002 0.00000 0.02164 0.02038 2.94050 D3 1.16483 0.00455 0.00000 0.05622 0.05472 1.21955 D4 2.70577 -0.00290 0.00000 -0.05643 -0.05510 2.65066 D5 -0.06237 -0.00042 0.00000 0.01840 0.01799 -0.04438 D6 -1.81766 0.00415 0.00000 0.05298 0.05233 -1.76533 D7 -0.00292 0.00002 0.00000 -0.01555 -0.01484 -0.01776 D8 -2.97835 -0.00066 0.00000 0.00339 0.00453 -2.97383 D9 2.98011 0.00045 0.00000 -0.01210 -0.01224 2.96787 D10 0.00467 -0.00022 0.00000 0.00685 0.00713 0.01181 D11 2.73513 0.00083 0.00000 0.13803 0.13690 2.87203 D12 -1.53248 0.00033 0.00000 0.12778 0.12710 -1.40538 D13 0.56457 0.00160 0.00000 0.12436 0.12365 0.68823 D14 -0.75757 -0.00175 0.00000 0.05808 0.05672 -0.70085 D15 1.25800 -0.00226 0.00000 0.04783 0.04691 1.30492 D16 -2.92813 -0.00098 0.00000 0.04441 0.04346 -2.88466 D17 0.97155 0.00392 0.00000 0.14213 0.14436 1.11590 D18 2.98712 0.00342 0.00000 0.13188 0.13455 3.12167 D19 -1.19901 0.00469 0.00000 0.12846 0.13110 -1.06791 D20 -0.95726 -0.00155 0.00000 0.05571 0.05572 -0.90154 D21 1.29287 -0.00152 0.00000 0.03045 0.03043 1.32330 D22 -2.90379 -0.00124 0.00000 0.03868 0.03986 -2.86393 D23 1.16086 -0.00310 0.00000 0.03017 0.02700 1.18786 D24 -2.87220 -0.00308 0.00000 0.00492 0.00171 -2.87049 D25 -0.78567 -0.00280 0.00000 0.01315 0.01114 -0.77454 D26 -3.09625 -0.00003 0.00000 0.08646 0.08641 -3.00983 D27 -0.84611 0.00000 0.00000 0.06121 0.06112 -0.78500 D28 1.24041 0.00028 0.00000 0.06944 0.07055 1.31096 D29 0.60143 0.00206 0.00000 0.02122 0.02103 0.62246 D30 -2.70607 0.00267 0.00000 0.00091 0.00010 -2.70598 D31 -2.94893 0.00040 0.00000 0.02285 0.02303 -2.92590 D32 0.02675 0.00100 0.00000 0.00254 0.00209 0.02885 D33 -1.17012 -0.00537 0.00000 -0.05082 -0.04762 -1.21774 D34 1.80557 -0.00477 0.00000 -0.07113 -0.06856 1.73701 D35 -0.58130 -0.00122 0.00000 0.05862 0.05856 -0.52274 D36 -2.74315 -0.00113 0.00000 0.04713 0.04755 -2.69560 D37 1.53257 -0.00118 0.00000 0.05354 0.05344 1.58600 D38 2.94255 0.00083 0.00000 0.06234 0.06237 3.00492 D39 0.78070 0.00092 0.00000 0.05085 0.05137 0.83206 D40 -1.22677 0.00086 0.00000 0.05727 0.05725 -1.16952 D41 1.15533 -0.00245 0.00000 0.00846 0.00806 1.16339 D42 -1.00653 -0.00236 0.00000 -0.00303 -0.00294 -1.00947 D43 -3.01399 -0.00241 0.00000 0.00339 0.00294 -3.01106 D44 -1.15390 0.00102 0.00000 0.10740 0.10554 -1.04836 D45 1.07932 0.00203 0.00000 0.12891 0.12800 1.20732 D46 2.99768 0.00318 0.00000 0.15750 0.15636 -3.12915 D47 3.02478 0.00125 0.00000 0.09701 0.09940 3.12417 D48 -1.02519 0.00227 0.00000 0.11852 0.12186 -0.90333 D49 0.89317 0.00342 0.00000 0.14711 0.15022 1.04339 D50 0.98943 -0.00166 0.00000 0.06756 0.06773 1.05716 D51 -3.06053 -0.00064 0.00000 0.08907 0.09019 -2.97035 D52 -1.14218 0.00051 0.00000 0.11766 0.11855 -1.02363 D53 0.01264 -0.00104 0.00000 -0.12836 -0.12785 -0.11520 D54 2.17098 0.00105 0.00000 -0.10430 -0.10439 2.06659 D55 -2.08358 0.00016 0.00000 -0.11545 -0.11491 -2.19849 D56 -2.15004 -0.00280 0.00000 -0.15924 -0.15855 -2.30860 D57 0.00830 -0.00070 0.00000 -0.13517 -0.13510 -0.12680 D58 2.03692 -0.00159 0.00000 -0.14633 -0.14562 1.89130 D59 2.09736 -0.00108 0.00000 -0.14788 -0.14789 1.94948 D60 -2.02748 0.00102 0.00000 -0.12382 -0.12443 -2.15191 D61 0.00114 0.00013 0.00000 -0.13497 -0.13495 -0.13381 D62 -0.07179 0.00112 0.00000 -0.09769 -0.09693 -0.16872 D63 -1.83623 0.00301 0.00000 -0.07478 -0.07379 -1.91002 D64 1.76938 0.00645 0.00000 0.01849 0.01862 1.78799 D65 1.79847 -0.00293 0.00000 -0.14655 -0.14704 1.65144 D66 0.03403 -0.00104 0.00000 -0.12364 -0.12389 -0.08986 D67 -2.64355 0.00241 0.00000 -0.03037 -0.03149 -2.67503 D68 -1.86647 -0.00413 0.00000 -0.13543 -0.13490 -2.00137 D69 2.65227 -0.00224 0.00000 -0.11252 -0.11176 2.54052 D70 -0.02530 0.00120 0.00000 -0.01925 -0.01935 -0.04466 D71 1.25214 -0.00132 0.00000 0.01310 0.01507 1.26721 D72 -1.88732 -0.00286 0.00000 -0.00805 -0.00568 -1.89300 D73 -0.46457 0.00094 0.00000 0.07920 0.07854 -0.38603 D74 2.67916 -0.00060 0.00000 0.05806 0.05779 2.73694 D75 -3.10338 0.00040 0.00000 0.03912 0.03860 -3.06478 D76 0.04035 -0.00114 0.00000 0.01798 0.01785 0.05819 D77 -1.20093 -0.00182 0.00000 0.01484 0.01295 -1.18799 D78 1.94918 -0.00129 0.00000 0.03032 0.02798 1.97715 D79 3.13546 -0.00136 0.00000 -0.00083 0.00008 3.13554 D80 0.00238 -0.00082 0.00000 0.01465 0.01511 0.01749 D81 0.41355 0.00154 0.00000 0.09004 0.09016 0.50371 D82 -2.71952 0.00208 0.00000 0.10552 0.10519 -2.61433 D83 -0.03882 0.00060 0.00000 -0.00842 -0.00775 -0.04657 D84 3.10446 -0.00062 0.00000 -0.02517 -0.02415 3.08031 D85 0.02296 0.00010 0.00000 -0.00347 -0.00428 0.01868 D86 -3.11191 0.00052 0.00000 0.00879 0.00771 -3.10421 Item Value Threshold Converged? Maximum Force 0.010346 0.000450 NO RMS Force 0.002573 0.000300 NO Maximum Displacement 0.620131 0.001800 NO RMS Displacement 0.138640 0.001200 NO Predicted change in Energy=-1.153345D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.172311 2.787523 0.064798 2 6 0 -1.255472 2.909658 -0.978326 3 6 0 -1.434360 4.922350 0.806165 4 6 0 -2.267996 3.838202 0.979294 5 1 0 -2.693690 1.837648 0.250485 6 1 0 -2.857927 3.719758 1.899938 7 6 0 -1.065305 4.268428 -1.597760 8 1 0 -0.132276 4.313926 -2.215470 9 1 0 -1.916465 4.413963 -2.321082 10 6 0 -1.080803 5.388513 -0.565152 11 1 0 -0.095376 5.927528 -0.566042 12 1 0 -1.847131 6.160032 -0.857910 13 1 0 -1.324108 5.678056 1.602447 14 1 0 -1.010390 2.037796 -1.606993 15 6 0 0.236312 3.656844 1.380701 16 1 0 -0.229379 3.477473 2.351626 17 6 0 0.440440 2.714922 0.351904 18 1 0 0.232470 1.642209 0.403292 19 6 0 1.314333 4.672321 1.279515 20 6 0 1.623236 3.197202 -0.426229 21 8 0 2.234489 2.783156 -1.398309 22 8 0 1.647330 5.642442 1.940979 23 8 0 2.111161 4.384902 0.154362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394137 0.000000 3 C 2.377327 2.695800 0.000000 4 C 1.396204 2.391584 1.378514 0.000000 5 H 1.099353 2.174316 3.377880 2.171311 0.000000 6 H 2.169532 3.392422 2.160813 1.099833 2.507989 7 C 2.486491 1.505363 2.518465 2.876241 3.460684 8 H 3.419249 2.182673 3.346024 3.872225 4.332865 9 H 2.898825 2.121989 3.204771 3.368613 3.722154 10 C 2.890221 2.519115 1.490913 2.489620 3.984383 11 H 3.817230 3.259346 2.164766 3.387274 4.913763 12 H 3.511545 3.305978 2.114565 2.990542 4.541828 13 H 3.382158 3.785383 1.103319 2.159701 4.295612 14 H 2.169570 1.102466 3.784671 3.392921 2.514712 15 C 2.879025 2.889415 2.173187 2.542750 3.629294 16 H 3.079058 3.530420 2.434769 2.483824 3.629965 17 C 2.629480 2.164152 2.931547 2.998500 3.256173 18 H 2.685012 2.393589 3.701344 3.377350 2.936657 19 C 4.145442 3.848211 2.800337 3.690389 5.015827 20 C 3.849041 2.945243 3.720728 4.186653 4.576262 21 O 4.643338 3.517416 4.785009 5.199855 5.281993 22 O 5.124478 4.941327 3.362016 4.417002 6.014872 23 O 4.572502 3.846238 3.644779 4.489589 5.439148 6 7 8 9 10 6 H 0.000000 7 C 3.968428 0.000000 8 H 4.971799 1.119901 0.000000 9 H 4.380100 1.126432 1.790109 0.000000 10 C 3.466927 1.523518 2.185860 2.175171 0.000000 11 H 4.311264 2.181241 2.307744 2.947441 1.123211 12 H 3.818688 2.176417 2.862132 2.279130 1.126147 13 H 2.505201 3.506473 4.225849 4.164480 2.200345 14 H 4.305921 2.231328 2.514378 2.641413 3.509657 15 C 3.138133 3.307487 3.674243 4.348664 2.918872 16 H 2.678057 4.113639 4.644076 5.055440 3.589511 17 C 3.779594 2.912360 3.078348 3.947986 3.209869 18 H 4.013317 3.547598 3.758859 4.441030 4.086240 19 C 4.324357 3.755598 3.799479 4.844492 3.106832 20 C 5.075918 3.122221 2.744135 4.195290 3.483241 21 O 6.139085 3.624149 2.934721 4.554280 4.298045 22 O 4.898545 4.665724 4.712539 5.689900 3.713204 23 O 5.308605 3.629523 3.264070 4.727625 3.422509 11 12 13 14 15 11 H 0.000000 12 H 1.791058 0.000000 13 H 2.504868 2.561096 0.000000 14 H 4.129267 4.272481 4.863169 0.000000 15 C 3.009291 3.951970 2.563079 3.619655 0.000000 16 H 3.812285 4.484904 2.569487 4.284076 1.091667 17 C 3.383868 4.308760 3.668467 2.529957 1.409720 18 H 4.405797 5.130896 4.488760 2.396338 2.239218 19 C 2.639868 4.095940 2.842034 4.547196 1.484440 20 C 3.229219 4.583465 4.353963 3.110372 2.323753 21 O 4.001002 5.324936 5.481660 3.335918 3.532555 22 O 3.066506 4.506988 2.990872 5.713585 2.499497 23 O 2.787021 4.454644 3.945918 4.284316 2.355639 16 17 18 19 20 16 H 0.000000 17 C 2.242550 0.000000 18 H 2.716156 1.093894 0.000000 19 C 2.227135 2.335715 3.334633 0.000000 20 C 3.350703 1.495691 2.245070 2.276172 0.000000 21 O 4.540345 2.507292 2.924997 3.403876 1.220657 22 O 2.894436 3.542897 4.513111 1.220474 3.403447 23 O 3.336094 2.370478 3.333738 1.408373 1.409180 21 22 23 21 O 0.000000 22 O 4.435214 0.000000 23 O 2.234186 2.233506 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 2.291830 -0.435991 -0.861753 2 6 0 1.505971 -1.295984 -0.095949 3 6 0 1.255295 1.358232 0.303597 4 6 0 2.165389 0.937040 -0.642251 5 1 0 2.878650 -0.812960 -1.711527 6 1 0 2.643658 1.653982 -1.325542 7 6 0 1.259460 -0.935029 1.344559 8 1 0 0.411795 -1.524142 1.778826 9 1 0 2.175879 -1.253241 1.917067 10 6 0 1.032026 0.558440 1.541864 11 1 0 0.005330 0.740330 1.959493 12 1 0 1.747510 0.948904 2.318928 13 1 0 0.970184 2.421796 0.373275 14 1 0 1.430992 -2.363485 -0.360995 15 6 0 -0.338442 0.722511 -1.030044 16 1 0 0.017016 1.418910 -1.791894 17 6 0 -0.315589 -0.685643 -1.092420 18 1 0 -0.008811 -1.292562 -1.949241 19 6 0 -1.491867 1.115294 -0.182167 20 6 0 -1.433538 -1.159828 -0.219248 21 8 0 -1.872769 -2.256357 0.088495 22 8 0 -2.001429 2.176700 0.139269 23 8 0 -2.107729 -0.046816 0.321547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2111317 0.8541807 0.6635452 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2515499232 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.464673034539E-01 A.U. after 15 cycles Convg = 0.9789D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003641343 -0.003280777 -0.001503153 2 6 0.001542325 0.007533958 -0.007469037 3 6 0.009194042 0.017644568 -0.000711121 4 6 -0.013161649 -0.013457542 0.001690226 5 1 0.000663443 -0.000259605 0.000453503 6 1 -0.000611080 -0.000228255 0.000253009 7 6 -0.000539652 -0.008683724 0.006325877 8 1 0.002526433 -0.001878771 0.002387084 9 1 -0.000305580 0.000031092 0.000638835 10 6 0.002189186 -0.001805101 -0.000982885 11 1 0.001364515 -0.001840684 0.002036495 12 1 -0.000643414 -0.000632719 -0.000592063 13 1 0.000349739 0.000276817 0.000396789 14 1 -0.000141568 0.001965210 -0.001010905 15 6 0.004245773 0.001393561 0.003347467 16 1 -0.000341771 -0.002256743 0.000839138 17 6 0.002420497 0.003743280 -0.001448788 18 1 -0.000614602 0.000872551 0.000047379 19 6 0.000474368 0.002129701 -0.002643025 20 6 -0.003245506 -0.001926461 -0.001555683 21 8 -0.001084692 0.000886560 0.000570861 22 8 -0.000578219 0.000885475 -0.000157895 23 8 -0.000061246 -0.001112391 -0.000912107 ------------------------------------------------------------------- Cartesian Forces: Max 0.017644568 RMS 0.004076714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019120080 RMS 0.002593694 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping 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 --- -0.08406 -0.00114 0.00310 0.00672 0.00738 Eigenvalues --- 0.00833 0.01048 0.01481 0.01730 0.01900 Eigenvalues --- 0.02055 0.02351 0.02503 0.02745 0.02898 Eigenvalues --- 0.02997 0.03224 0.03408 0.03539 0.03696 Eigenvalues --- 0.03833 0.03857 0.04082 0.04300 0.04498 Eigenvalues --- 0.05240 0.06203 0.06667 0.07104 0.07722 Eigenvalues --- 0.08262 0.09532 0.09900 0.10036 0.10719 Eigenvalues --- 0.11355 0.12890 0.15015 0.15330 0.19753 Eigenvalues --- 0.20437 0.23602 0.27498 0.30081 0.30910 Eigenvalues --- 0.33085 0.34517 0.37638 0.38933 0.39781 Eigenvalues --- 0.39889 0.40130 0.40269 0.40565 0.40631 Eigenvalues --- 0.42263 0.43431 0.44558 0.47503 0.48632 Eigenvalues --- 0.65407 0.94419 0.95529 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D30 1 -0.67224 -0.52689 0.14080 0.13829 0.12670 D74 R1 D29 D4 D73 1 -0.12571 0.10789 0.10627 -0.10149 -0.09799 RFO step: Lambda0=8.979909850D-07 Lambda=-5.54972246D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09076359 RMS(Int)= 0.00415546 Iteration 2 RMS(Cart)= 0.00530448 RMS(Int)= 0.00086582 Iteration 3 RMS(Cart)= 0.00001183 RMS(Int)= 0.00086577 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63454 0.00442 0.00000 0.01985 0.01884 2.65338 R2 2.63844 0.00289 0.00000 -0.00783 -0.00815 2.63030 R3 2.07748 -0.00001 0.00000 -0.00096 -0.00096 2.07651 R4 2.84472 -0.01228 0.00000 -0.07515 -0.07431 2.77041 R5 2.08336 -0.00101 0.00000 -0.00026 -0.00026 2.08310 R6 4.08965 -0.00095 0.00000 0.06090 0.06119 4.15084 R7 2.60501 0.01912 0.00000 0.06386 0.06456 2.66958 R8 2.81742 -0.00282 0.00000 -0.00788 -0.00809 2.80933 R9 2.08497 0.00051 0.00000 -0.00186 -0.00186 2.08311 R10 4.10673 -0.00005 0.00000 -0.03848 -0.03913 4.06759 R11 2.07838 0.00056 0.00000 -0.00065 -0.00065 2.07774 R12 2.11631 0.00071 0.00000 0.00366 0.00366 2.11996 R13 2.12865 -0.00018 0.00000 0.00511 0.00511 2.13376 R14 2.87903 -0.00107 0.00000 0.00269 0.00331 2.88234 R15 2.12256 0.00031 0.00000 0.00350 0.00350 2.12606 R16 2.12811 0.00016 0.00000 -0.00101 -0.00101 2.12710 R17 2.06295 0.00126 0.00000 0.00088 0.00088 2.06383 R18 2.66399 0.00028 0.00000 0.02009 0.02041 2.68440 R19 2.80519 0.00140 0.00000 0.00658 0.00697 2.81215 R20 2.06716 -0.00074 0.00000 0.00051 0.00051 2.06767 R21 2.82645 -0.00327 0.00000 -0.01632 -0.01645 2.81000 R22 2.30636 0.00046 0.00000 -0.00050 -0.00050 2.30586 R23 2.66144 0.00099 0.00000 0.00015 -0.00007 2.66137 R24 2.30671 -0.00130 0.00000 -0.00068 -0.00068 2.30602 R25 2.66296 0.00006 0.00000 -0.00207 -0.00261 2.66036 A1 2.05920 0.00010 0.00000 -0.00427 -0.00656 2.05264 A2 2.11060 0.00000 0.00000 0.00020 0.00121 2.11181 A3 2.10258 -0.00014 0.00000 0.00353 0.00481 2.10739 A4 2.06013 0.00200 0.00000 -0.01423 -0.01445 2.04568 A5 2.09853 -0.00117 0.00000 -0.00388 -0.00444 2.09409 A6 1.61838 0.00543 0.00000 0.04864 0.04848 1.66685 A7 2.03878 -0.00046 0.00000 0.00946 0.01029 2.04907 A8 1.80817 -0.00794 0.00000 -0.04980 -0.05023 1.75794 A9 1.67613 0.00150 0.00000 0.01977 0.01977 1.69590 A10 2.09998 -0.00239 0.00000 -0.01759 -0.01708 2.08290 A11 2.10420 0.00136 0.00000 0.01357 0.01295 2.11715 A12 1.54451 0.00545 0.00000 0.08666 0.08748 1.63199 A13 2.01083 0.00153 0.00000 0.00358 0.00365 2.01448 A14 1.81619 -0.00754 0.00000 -0.07259 -0.07386 1.74233 A15 1.70241 0.00067 0.00000 -0.01425 -0.01494 1.68747 A16 2.05797 -0.00335 0.00000 -0.00107 -0.00152 2.05644 A17 2.09901 0.00142 0.00000 0.00905 0.00920 2.10821 A18 2.11086 0.00186 0.00000 -0.01088 -0.01060 2.10026 A19 1.94860 -0.00303 0.00000 0.01058 0.01115 1.95976 A20 1.86021 -0.00088 0.00000 -0.00320 -0.00185 1.85836 A21 1.96430 0.00422 0.00000 0.00933 0.00615 1.97044 A22 1.84430 0.00180 0.00000 0.00028 -0.00025 1.84404 A23 1.93099 -0.00066 0.00000 -0.00172 -0.00061 1.93038 A24 1.90981 -0.00161 0.00000 -0.01671 -0.01606 1.89374 A25 1.97790 0.00093 0.00000 0.00117 -0.00298 1.97491 A26 1.93781 -0.00241 0.00000 -0.02534 -0.02362 1.91418 A27 1.86706 0.00095 0.00000 0.01569 0.01653 1.88359 A28 1.92128 0.00096 0.00000 0.00090 0.00142 1.92270 A29 1.91177 -0.00154 0.00000 -0.00714 -0.00546 1.90631 A30 1.84215 0.00110 0.00000 0.01639 0.01591 1.85806 A31 1.57367 0.00227 0.00000 0.03479 0.03467 1.60834 A32 1.88333 -0.00098 0.00000 -0.03526 -0.03734 1.84598 A33 1.71319 -0.00263 0.00000 -0.02560 -0.02500 1.68819 A34 2.21562 -0.00138 0.00000 -0.02545 -0.02459 2.19103 A35 2.07467 0.00201 0.00000 0.05091 0.05095 2.12561 A36 1.87777 -0.00005 0.00000 -0.01152 -0.01255 1.86522 A37 1.84937 0.00260 0.00000 0.02815 0.02805 1.87742 A38 1.53892 -0.00011 0.00000 0.00650 0.00771 1.54663 A39 1.84513 -0.00381 0.00000 -0.01713 -0.01810 1.82703 A40 2.20609 -0.00053 0.00000 -0.02149 -0.02177 2.18431 A41 1.85327 0.00081 0.00000 0.00660 0.00716 1.86043 A42 2.08402 0.00025 0.00000 0.00346 0.00294 2.08696 A43 2.35316 0.00056 0.00000 -0.00340 -0.00375 2.34940 A44 1.90258 -0.00155 0.00000 0.00114 0.00183 1.90441 A45 2.02732 0.00100 0.00000 0.00232 0.00198 2.02930 A46 2.34750 -0.00006 0.00000 0.00801 0.00802 2.35552 A47 1.90841 0.00024 0.00000 0.00062 0.00056 1.90897 A48 2.02707 -0.00018 0.00000 -0.00846 -0.00845 2.01862 A49 1.88101 0.00058 0.00000 0.00365 0.00343 1.88443 D1 -0.64764 0.00180 0.00000 -0.00251 -0.00117 -0.64881 D2 2.94050 0.00100 0.00000 0.01639 0.01668 2.95718 D3 1.21955 -0.00383 0.00000 -0.03514 -0.03485 1.18470 D4 2.65066 0.00209 0.00000 0.00108 0.00225 2.65291 D5 -0.04438 0.00129 0.00000 0.01997 0.02010 -0.02429 D6 -1.76533 -0.00353 0.00000 -0.03156 -0.03143 -1.79676 D7 -0.01776 -0.00069 0.00000 -0.06344 -0.06265 -0.08041 D8 -2.97383 -0.00040 0.00000 -0.04487 -0.04466 -3.01849 D9 2.96787 -0.00097 0.00000 -0.06731 -0.06639 2.90148 D10 0.01181 -0.00068 0.00000 -0.04874 -0.04840 -0.03660 D11 2.87203 0.00013 0.00000 0.13140 0.13080 3.00284 D12 -1.40538 0.00021 0.00000 0.13531 0.13518 -1.27021 D13 0.68823 0.00012 0.00000 0.11813 0.11780 0.80602 D14 -0.70085 0.00069 0.00000 0.11000 0.10986 -0.59099 D15 1.30492 0.00078 0.00000 0.11391 0.11423 1.41915 D16 -2.88466 0.00068 0.00000 0.09672 0.09686 -2.78781 D17 1.11590 -0.00234 0.00000 0.10795 0.10752 1.22342 D18 3.12167 -0.00225 0.00000 0.11186 0.11189 -3.04962 D19 -1.06791 -0.00235 0.00000 0.09467 0.09451 -0.97339 D20 -0.90154 -0.00105 0.00000 0.05042 0.05121 -0.85032 D21 1.32330 -0.00119 0.00000 0.03496 0.03622 1.35953 D22 -2.86393 -0.00143 0.00000 0.03841 0.03932 -2.82461 D23 1.18786 0.00117 0.00000 0.04079 0.03985 1.22770 D24 -2.87049 0.00103 0.00000 0.02533 0.02486 -2.84563 D25 -0.77454 0.00078 0.00000 0.02878 0.02795 -0.74658 D26 -3.00983 -0.00087 0.00000 0.04464 0.04406 -2.96578 D27 -0.78500 -0.00101 0.00000 0.02918 0.02907 -0.75593 D28 1.31096 -0.00125 0.00000 0.03263 0.03216 1.34312 D29 0.62246 -0.00248 0.00000 0.00680 0.00571 0.62817 D30 -2.70598 -0.00283 0.00000 -0.00967 -0.00999 -2.71597 D31 -2.92590 -0.00071 0.00000 0.00633 0.00511 -2.92079 D32 0.02885 -0.00106 0.00000 -0.01014 -0.01059 0.01826 D33 -1.21774 0.00337 0.00000 0.04186 0.04239 -1.17535 D34 1.73701 0.00302 0.00000 0.02540 0.02668 1.76369 D35 -0.52274 0.00109 0.00000 0.10092 0.10002 -0.42272 D36 -2.69560 0.00100 0.00000 0.11879 0.11848 -2.57712 D37 1.58600 0.00039 0.00000 0.10346 0.10270 1.68870 D38 3.00492 -0.00061 0.00000 0.09879 0.09813 3.10306 D39 0.83206 -0.00070 0.00000 0.11665 0.11660 0.94866 D40 -1.16952 -0.00131 0.00000 0.10133 0.10081 -1.06871 D41 1.16339 0.00222 0.00000 0.15461 0.15408 1.31747 D42 -1.00947 0.00212 0.00000 0.17247 0.17255 -0.83692 D43 -3.01106 0.00152 0.00000 0.15714 0.15676 -2.85429 D44 -1.04836 -0.00139 0.00000 0.02328 0.02278 -1.02557 D45 1.20732 -0.00220 0.00000 0.00084 0.00026 1.20758 D46 -3.12915 -0.00359 0.00000 -0.03197 -0.03202 3.12202 D47 3.12417 0.00049 0.00000 0.02627 0.02878 -3.13023 D48 -0.90333 -0.00032 0.00000 0.00383 0.00625 -0.89708 D49 1.04339 -0.00171 0.00000 -0.02898 -0.02602 1.01736 D50 1.05716 0.00077 0.00000 0.04828 0.04819 1.10535 D51 -2.97035 -0.00004 0.00000 0.02585 0.02566 -2.94468 D52 -1.02363 -0.00143 0.00000 -0.00696 -0.00661 -1.03024 D53 -0.11520 0.00050 0.00000 -0.14698 -0.14766 -0.26286 D54 2.06659 -0.00123 0.00000 -0.17888 -0.17975 1.88684 D55 -2.19849 -0.00024 0.00000 -0.16268 -0.16288 -2.36138 D56 -2.30860 0.00181 0.00000 -0.16674 -0.16678 -2.47538 D57 -0.12680 0.00008 0.00000 -0.19864 -0.19888 -0.32568 D58 1.89130 0.00107 0.00000 -0.18244 -0.18201 1.70929 D59 1.94948 0.00097 0.00000 -0.15620 -0.15676 1.79272 D60 -2.15191 -0.00076 0.00000 -0.18810 -0.18886 -2.34077 D61 -0.13381 0.00023 0.00000 -0.17190 -0.17199 -0.30580 D62 -0.16872 -0.00013 0.00000 -0.04268 -0.04092 -0.20964 D63 -1.91002 -0.00183 0.00000 -0.06469 -0.06356 -1.97358 D64 1.78799 -0.00295 0.00000 -0.04706 -0.04595 1.74204 D65 1.65144 0.00139 0.00000 -0.03910 -0.03802 1.61342 D66 -0.08986 -0.00032 0.00000 -0.06110 -0.06066 -0.15052 D67 -2.67503 -0.00144 0.00000 -0.04348 -0.04305 -2.71808 D68 -2.00137 0.00328 0.00000 0.00570 0.00650 -1.99487 D69 2.54052 0.00157 0.00000 -0.01630 -0.01613 2.52438 D70 -0.04466 0.00045 0.00000 0.00132 0.00148 -0.04318 D71 1.26721 0.00092 0.00000 0.03855 0.03907 1.30628 D72 -1.89300 0.00160 0.00000 0.04349 0.04436 -1.84864 D73 -0.38603 -0.00060 0.00000 0.00309 0.00369 -0.38234 D74 2.73694 0.00008 0.00000 0.00803 0.00899 2.74593 D75 -3.06478 -0.00120 0.00000 -0.01320 -0.01383 -3.07861 D76 0.05819 -0.00053 0.00000 -0.00826 -0.00853 0.04966 D77 -1.18799 0.00168 0.00000 0.04278 0.04240 -1.14559 D78 1.97715 0.00132 0.00000 0.03302 0.03265 2.00980 D79 3.13554 0.00005 0.00000 0.01571 0.01574 -3.13190 D80 0.01749 -0.00031 0.00000 0.00594 0.00599 0.02348 D81 0.50371 -0.00065 0.00000 0.04150 0.04174 0.54545 D82 -2.61433 -0.00101 0.00000 0.03173 0.03198 -2.58234 D83 -0.04657 0.00030 0.00000 0.01135 0.01168 -0.03489 D84 3.08031 0.00083 0.00000 0.01519 0.01581 3.09612 D85 0.01868 0.00003 0.00000 -0.01080 -0.01104 0.00764 D86 -3.10421 -0.00025 0.00000 -0.01878 -0.01892 -3.12313 Item Value Threshold Converged? Maximum Force 0.019120 0.000450 NO RMS Force 0.002594 0.000300 NO Maximum Displacement 0.493778 0.001800 NO RMS Displacement 0.091134 0.001200 NO Predicted change in Energy=-3.721707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.235617 2.772344 0.043663 2 6 0 -1.280197 2.879756 -0.979643 3 6 0 -1.417695 4.892914 0.820115 4 6 0 -2.342071 3.831454 0.940501 5 1 0 -2.768985 1.828537 0.223111 6 1 0 -2.988368 3.755730 1.826757 7 6 0 -1.080893 4.204900 -1.574238 8 1 0 -0.206996 4.228675 -2.277271 9 1 0 -1.990220 4.410053 -2.211405 10 6 0 -0.960963 5.311404 -0.531306 11 1 0 0.101165 5.678186 -0.475446 12 1 0 -1.585834 6.191357 -0.851023 13 1 0 -1.311741 5.652684 1.611738 14 1 0 -1.039044 2.002756 -1.602414 15 6 0 0.256598 3.677382 1.413741 16 1 0 -0.204325 3.439257 2.374782 17 6 0 0.465271 2.761067 0.348517 18 1 0 0.312407 1.679324 0.409018 19 6 0 1.295026 4.735260 1.283037 20 6 0 1.591325 3.299050 -0.460006 21 8 0 2.176384 2.941030 -1.469288 22 8 0 1.610179 5.712768 1.941875 23 8 0 2.061374 4.488962 0.127415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404108 0.000000 3 C 2.401810 2.703856 0.000000 4 C 1.391892 2.391706 1.412679 0.000000 5 H 1.098843 2.183613 3.401882 2.169926 0.000000 6 H 2.170969 3.400155 2.184841 1.099492 2.516720 7 C 2.450145 1.466040 2.513907 2.837948 3.424503 8 H 3.409242 2.157587 3.391283 3.882060 4.310030 9 H 2.797792 2.088824 3.122668 3.223832 3.632846 10 C 2.898647 2.493156 1.486632 2.502784 3.996054 11 H 3.764829 3.161263 2.145243 3.374126 4.852374 12 H 3.593373 3.328162 2.122953 3.057875 4.646268 13 H 3.407164 3.795442 1.102336 2.197503 4.321567 14 H 2.175688 1.102328 3.790123 3.392408 2.521029 15 C 2.984517 2.954020 2.152479 2.645897 3.740318 16 H 3.163074 3.566891 2.449974 2.604023 3.715049 17 C 2.718062 2.196532 2.883182 3.062244 3.368345 18 H 2.796534 2.430185 3.672794 3.458380 3.090599 19 C 4.225461 3.897998 2.756448 3.763332 5.107706 20 C 3.895714 2.948129 3.637762 4.209094 4.652027 21 O 4.667250 3.491627 4.687069 5.197727 5.344018 22 O 5.199947 4.991543 3.331445 4.490253 6.100695 23 O 4.627950 3.870558 3.570284 4.525898 5.515377 6 7 8 9 10 6 H 0.000000 7 C 3.925173 0.000000 8 H 4.980236 1.121836 0.000000 9 H 4.210842 1.129135 1.793635 0.000000 10 C 3.477204 1.525268 2.188416 2.166688 0.000000 11 H 4.305948 2.185218 2.332942 2.999268 1.125063 12 H 3.881995 2.173481 2.790609 2.277545 1.125612 13 H 2.540816 3.507109 4.286333 4.076872 2.198216 14 H 4.316479 2.202722 2.470314 2.659077 3.478580 15 C 3.272082 3.315898 3.760640 4.327434 2.817035 16 H 2.855063 4.116958 4.718557 5.016471 3.538754 17 C 3.886151 2.858717 3.082301 3.911751 3.051631 18 H 4.149285 3.500446 3.739668 4.430078 3.962030 19 C 4.427479 3.753704 3.897241 4.807258 2.951824 20 C 5.139205 3.033616 2.720407 4.138743 3.250973 21 O 6.180801 3.495459 2.826900 4.479884 4.042453 22 O 4.998988 4.677455 4.827613 5.648865 3.590054 23 O 5.378223 3.584712 3.315987 4.678860 3.200757 11 12 13 14 15 11 H 0.000000 12 H 1.802879 0.000000 13 H 2.520574 2.535841 0.000000 14 H 4.009853 4.290449 4.871048 0.000000 15 C 2.756157 3.852763 2.529962 3.685140 0.000000 16 H 3.637297 4.459646 2.589955 4.310265 1.092132 17 C 3.053043 4.172867 3.621457 2.577621 1.420522 18 H 4.100950 5.054648 4.457801 2.444767 2.237146 19 C 2.325226 3.869598 2.782974 4.608719 1.488127 20 C 2.807330 4.314241 4.273115 3.147112 2.331429 21 O 3.575790 5.010106 5.386353 3.352173 3.541137 22 O 2.849870 4.271280 2.941125 5.774475 2.500780 23 O 2.370678 4.142176 3.864630 4.334297 2.360194 16 17 18 19 20 16 H 0.000000 17 C 2.239208 0.000000 18 H 2.688607 1.094164 0.000000 19 C 2.262649 2.336506 3.326890 0.000000 20 C 3.358577 1.486988 2.239273 2.277870 0.000000 21 O 4.548943 2.502940 2.931611 3.401668 1.220296 22 O 2.940865 3.544312 4.505834 1.220209 3.405206 23 O 3.359454 2.362637 3.321484 1.408338 1.407801 21 22 23 21 O 0.000000 22 O 4.431608 0.000000 23 O 2.226832 2.234624 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 2.414078 -0.276706 -0.775219 2 6 0 1.610231 -1.219257 -0.114200 3 6 0 1.125089 1.396633 0.368080 4 6 0 2.199158 1.068338 -0.488809 5 1 0 3.077971 -0.576767 -1.597815 6 1 0 2.715903 1.854526 -1.057814 7 6 0 1.261665 -0.941130 1.282374 8 1 0 0.506740 -1.666707 1.685043 9 1 0 2.200216 -1.111172 1.886654 10 6 0 0.797102 0.494747 1.503465 11 1 0 -0.310749 0.518277 1.698089 12 1 0 1.291942 0.906349 2.426892 13 1 0 0.772397 2.435832 0.472093 14 1 0 1.622251 -2.274201 -0.433692 15 6 0 -0.369500 0.765178 -1.046358 16 1 0 -0.014501 1.472027 -1.799413 17 6 0 -0.255902 -0.648742 -1.122571 18 1 0 0.079447 -1.207318 -2.001621 19 6 0 -1.552460 1.057950 -0.192303 20 6 0 -1.334027 -1.208263 -0.264832 21 8 0 -1.695432 -2.332601 0.042367 22 8 0 -2.129175 2.076344 0.152930 23 8 0 -2.089671 -0.154160 0.282682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2349014 0.8638181 0.6640788 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7413165429 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.464911726676E-01 A.U. after 16 cycles Convg = 0.4427D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004404415 -0.000224104 0.000385697 2 6 -0.000961021 -0.017374396 0.011545945 3 6 -0.006200140 -0.011808237 0.003669653 4 6 0.010973009 0.007725991 0.002533245 5 1 -0.000287837 0.000183247 -0.000407125 6 1 -0.000120979 0.000488151 -0.000528140 7 6 0.002364608 0.018314799 -0.007876505 8 1 0.002555789 -0.000840587 0.002352374 9 1 0.000159493 0.001002749 -0.000964821 10 6 0.000594688 0.001273344 -0.003379687 11 1 -0.001352950 0.001366107 -0.002473955 12 1 0.000102455 -0.000439508 -0.000496100 13 1 -0.002072994 -0.000924135 0.000691928 14 1 0.000812115 0.000373521 0.000424062 15 6 -0.004494908 -0.000377571 -0.009408165 16 1 0.001939936 0.000327700 0.000490398 17 6 -0.006353025 0.001423924 0.003436495 18 1 -0.001741431 0.001150100 -0.001015409 19 6 0.000084438 -0.002169090 0.002794604 20 6 -0.001366073 -0.001685982 -0.002126163 21 8 -0.000133106 -0.000715653 -0.001324325 22 8 -0.000159749 0.001230692 -0.000018792 23 8 0.001253267 0.001698938 0.001694785 ------------------------------------------------------------------- Cartesian Forces: Max 0.018314799 RMS 0.004643684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017127131 RMS 0.002187950 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping 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 --- -0.08392 -0.00221 0.00290 0.00665 0.00799 Eigenvalues --- 0.00876 0.01050 0.01481 0.01724 0.01898 Eigenvalues --- 0.02054 0.02451 0.02519 0.02752 0.02907 Eigenvalues --- 0.03017 0.03223 0.03417 0.03579 0.03693 Eigenvalues --- 0.03831 0.03844 0.04164 0.04358 0.04648 Eigenvalues --- 0.05210 0.06216 0.06666 0.07116 0.07678 Eigenvalues --- 0.08276 0.09525 0.09858 0.10036 0.10641 Eigenvalues --- 0.11360 0.12753 0.14956 0.15148 0.19779 Eigenvalues --- 0.20415 0.24307 0.27512 0.29952 0.30863 Eigenvalues --- 0.33158 0.34487 0.37938 0.38831 0.39786 Eigenvalues --- 0.39889 0.40128 0.40300 0.40565 0.40630 Eigenvalues --- 0.42232 0.43426 0.44522 0.47463 0.48341 Eigenvalues --- 0.65335 0.94422 0.95536 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D74 1 -0.67466 -0.52077 0.13800 0.13584 -0.12726 D30 R1 D29 D4 D73 1 0.12660 0.10903 0.10685 -0.10130 -0.09949 RFO step: Lambda0=1.847316686D-04 Lambda=-4.87919193D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08203738 RMS(Int)= 0.00345349 Iteration 2 RMS(Cart)= 0.00431610 RMS(Int)= 0.00074202 Iteration 3 RMS(Cart)= 0.00000915 RMS(Int)= 0.00074198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65338 -0.00364 0.00000 -0.01095 -0.01126 2.64212 R2 2.63030 0.00062 0.00000 0.00554 0.00580 2.63610 R3 2.07651 -0.00008 0.00000 0.00074 0.00074 2.07725 R4 2.77041 0.01713 0.00000 0.03190 0.03184 2.80226 R5 2.08310 -0.00036 0.00000 -0.00015 -0.00015 2.08294 R6 4.15084 -0.00893 0.00000 -0.01384 -0.01388 4.13697 R7 2.66958 -0.01171 0.00000 -0.02356 -0.02299 2.64659 R8 2.80933 0.00679 0.00000 0.00525 0.00540 2.81473 R9 2.08311 -0.00034 0.00000 0.00033 0.00033 2.08345 R10 4.06759 -0.00270 0.00000 0.00705 0.00686 4.07445 R11 2.07774 -0.00039 0.00000 -0.00012 -0.00012 2.07762 R12 2.11996 0.00050 0.00000 0.00069 0.00069 2.12065 R13 2.13376 0.00060 0.00000 -0.00299 -0.00299 2.13076 R14 2.88234 -0.00330 0.00000 -0.00437 -0.00428 2.87805 R15 2.12606 -0.00095 0.00000 -0.00197 -0.00197 2.12409 R16 2.12710 -0.00026 0.00000 0.00074 0.00074 2.12784 R17 2.06383 -0.00046 0.00000 0.00102 0.00102 2.06485 R18 2.68440 -0.00451 0.00000 -0.01209 -0.01213 2.67226 R19 2.81215 -0.00074 0.00000 -0.00048 -0.00030 2.81185 R20 2.06767 -0.00095 0.00000 -0.00143 -0.00143 2.06624 R21 2.81000 0.00020 0.00000 0.00205 0.00204 2.81204 R22 2.30586 0.00093 0.00000 0.00039 0.00039 2.30625 R23 2.66137 0.00029 0.00000 0.00155 0.00137 2.66275 R24 2.30602 0.00124 0.00000 0.00035 0.00035 2.30637 R25 2.66036 0.00251 0.00000 0.00372 0.00342 2.66378 A1 2.05264 -0.00030 0.00000 0.01010 0.00860 2.06124 A2 2.11181 -0.00007 0.00000 -0.00438 -0.00366 2.10815 A3 2.10739 0.00035 0.00000 -0.00591 -0.00513 2.10226 A4 2.04568 -0.00013 0.00000 0.02537 0.02390 2.06958 A5 2.09409 0.00079 0.00000 0.00460 0.00469 2.09878 A6 1.66685 -0.00262 0.00000 -0.02948 -0.02904 1.63781 A7 2.04907 -0.00001 0.00000 -0.01257 -0.01192 2.03716 A8 1.75794 0.00164 0.00000 -0.00610 -0.00676 1.75118 A9 1.69590 -0.00037 0.00000 -0.00220 -0.00189 1.69401 A10 2.08290 0.00294 0.00000 0.00141 0.00073 2.08363 A11 2.11715 -0.00174 0.00000 -0.00581 -0.00576 2.11139 A12 1.63199 -0.00334 0.00000 -0.02131 -0.02097 1.61102 A13 2.01448 -0.00106 0.00000 0.00123 0.00189 2.01636 A14 1.74233 0.00185 0.00000 0.02225 0.02116 1.76350 A15 1.68747 0.00123 0.00000 0.00805 0.00842 1.69589 A16 2.05644 0.00202 0.00000 0.00226 0.00163 2.05808 A17 2.10821 -0.00089 0.00000 -0.00385 -0.00359 2.10463 A18 2.10026 -0.00101 0.00000 0.00470 0.00497 2.10523 A19 1.95976 0.00074 0.00000 -0.01922 -0.01797 1.94179 A20 1.85836 0.00111 0.00000 0.00563 0.00682 1.86517 A21 1.97044 -0.00286 0.00000 0.01072 0.00658 1.97702 A22 1.84404 0.00024 0.00000 0.00457 0.00398 1.84803 A23 1.93038 0.00085 0.00000 -0.00513 -0.00388 1.92650 A24 1.89374 0.00012 0.00000 0.00438 0.00549 1.89923 A25 1.97491 -0.00054 0.00000 0.01207 0.00828 1.98320 A26 1.91418 0.00099 0.00000 0.00563 0.00691 1.92109 A27 1.88359 0.00113 0.00000 -0.00973 -0.00871 1.87488 A28 1.92270 -0.00052 0.00000 -0.00279 -0.00203 1.92067 A29 1.90631 -0.00038 0.00000 -0.00385 -0.00243 1.90388 A30 1.85806 -0.00067 0.00000 -0.00240 -0.00296 1.85510 A31 1.60834 0.00003 0.00000 -0.01991 -0.01917 1.58917 A32 1.84598 0.00057 0.00000 0.02840 0.02624 1.87222 A33 1.68819 0.00015 0.00000 0.02450 0.02517 1.71336 A34 2.19103 -0.00071 0.00000 0.00134 0.00175 2.19278 A35 2.12561 -0.00113 0.00000 -0.01983 -0.02008 2.10553 A36 1.86522 0.00145 0.00000 0.00405 0.00358 1.86880 A37 1.87742 0.00088 0.00000 -0.00676 -0.00843 1.86898 A38 1.54663 -0.00111 0.00000 -0.00354 -0.00251 1.54412 A39 1.82703 -0.00083 0.00000 -0.02400 -0.02368 1.80335 A40 2.18431 0.00008 0.00000 0.01081 0.01087 2.19519 A41 1.86043 0.00064 0.00000 0.00212 0.00225 1.86268 A42 2.08696 -0.00013 0.00000 0.00633 0.00563 2.09259 A43 2.34940 0.00038 0.00000 0.00241 0.00226 2.35166 A44 1.90441 -0.00041 0.00000 -0.00215 -0.00185 1.90256 A45 2.02930 0.00003 0.00000 -0.00023 -0.00038 2.02892 A46 2.35552 -0.00038 0.00000 -0.00180 -0.00182 2.35370 A47 1.90897 -0.00093 0.00000 -0.00280 -0.00277 1.90620 A48 2.01862 0.00130 0.00000 0.00457 0.00456 2.02318 A49 1.88443 -0.00080 0.00000 -0.00038 -0.00054 1.88389 D1 -0.64881 0.00045 0.00000 0.02439 0.02543 -0.62338 D2 2.95718 -0.00102 0.00000 -0.01256 -0.01249 2.94469 D3 1.18470 0.00084 0.00000 0.00697 0.00643 1.19114 D4 2.65291 0.00049 0.00000 0.02627 0.02723 2.68014 D5 -0.02429 -0.00098 0.00000 -0.01069 -0.01069 -0.03497 D6 -1.79676 0.00088 0.00000 0.00884 0.00823 -1.78853 D7 -0.08041 0.00101 0.00000 0.04500 0.04512 -0.03529 D8 -3.01849 0.00044 0.00000 0.02725 0.02724 -2.99125 D9 2.90148 0.00092 0.00000 0.04327 0.04346 2.94494 D10 -0.03660 0.00036 0.00000 0.02552 0.02558 -0.01101 D11 3.00284 -0.00259 0.00000 -0.15011 -0.15077 2.85207 D12 -1.27021 -0.00126 0.00000 -0.15128 -0.15136 -1.42157 D13 0.80602 -0.00203 0.00000 -0.13614 -0.13626 0.66976 D14 -0.59099 -0.00094 0.00000 -0.10981 -0.11012 -0.70111 D15 1.41915 0.00039 0.00000 -0.11098 -0.11071 1.30844 D16 -2.78781 -0.00038 0.00000 -0.09584 -0.09561 -2.88342 D17 1.22342 -0.00043 0.00000 -0.12001 -0.11994 1.10348 D18 -3.04962 0.00091 0.00000 -0.12118 -0.12053 3.11304 D19 -0.97339 0.00014 0.00000 -0.10604 -0.10543 -1.07882 D20 -0.85032 0.00025 0.00000 -0.07909 -0.07873 -0.92906 D21 1.35953 0.00010 0.00000 -0.07026 -0.06976 1.28976 D22 -2.82461 -0.00046 0.00000 -0.06770 -0.06737 -2.89199 D23 1.22770 -0.00024 0.00000 -0.06198 -0.06285 1.16486 D24 -2.84563 -0.00039 0.00000 -0.05315 -0.05388 -2.89951 D25 -0.74658 -0.00095 0.00000 -0.05058 -0.05149 -0.79808 D26 -2.96578 0.00005 0.00000 -0.07734 -0.07753 -3.04330 D27 -0.75593 -0.00010 0.00000 -0.06851 -0.06856 -0.82449 D28 1.34312 -0.00066 0.00000 -0.06594 -0.06617 1.27695 D29 0.62817 0.00030 0.00000 -0.00732 -0.00805 0.62012 D30 -2.71597 0.00087 0.00000 0.00931 0.00879 -2.70718 D31 -2.92079 0.00047 0.00000 -0.01601 -0.01637 -2.93716 D32 0.01826 0.00104 0.00000 0.00062 0.00047 0.01872 D33 -1.17535 -0.00046 0.00000 -0.02087 -0.02039 -1.19574 D34 1.76369 0.00011 0.00000 -0.00424 -0.00355 1.76014 D35 -0.42272 0.00045 0.00000 -0.09826 -0.09853 -0.52125 D36 -2.57712 0.00077 0.00000 -0.10744 -0.10711 -2.68423 D37 1.68870 0.00043 0.00000 -0.10221 -0.10242 1.58628 D38 3.10306 0.00052 0.00000 -0.08845 -0.08891 3.01414 D39 0.94866 0.00084 0.00000 -0.09763 -0.09750 0.85116 D40 -1.06871 0.00049 0.00000 -0.09240 -0.09280 -1.16151 D41 1.31747 -0.00157 0.00000 -0.10965 -0.11038 1.20709 D42 -0.83692 -0.00125 0.00000 -0.11883 -0.11897 -0.95589 D43 -2.85429 -0.00160 0.00000 -0.11360 -0.11427 -2.96856 D44 -1.02557 0.00100 0.00000 -0.06617 -0.06631 -1.09188 D45 1.20758 0.00040 0.00000 -0.06484 -0.06505 1.14253 D46 3.12202 0.00212 0.00000 -0.04573 -0.04551 3.07651 D47 -3.13023 -0.00156 0.00000 -0.06642 -0.06549 3.08746 D48 -0.89708 -0.00215 0.00000 -0.06509 -0.06423 -0.96131 D49 1.01736 -0.00043 0.00000 -0.04598 -0.04469 0.97267 D50 1.10535 -0.00118 0.00000 -0.07468 -0.07468 1.03067 D51 -2.94468 -0.00178 0.00000 -0.07335 -0.07342 -3.01811 D52 -1.03024 -0.00006 0.00000 -0.05424 -0.05388 -1.08413 D53 -0.26286 0.00098 0.00000 0.15967 0.15951 -0.10335 D54 1.88684 0.00149 0.00000 0.17358 0.17303 2.05986 D55 -2.36138 0.00015 0.00000 0.16683 0.16688 -2.19450 D56 -2.47538 0.00154 0.00000 0.18115 0.18150 -2.29387 D57 -0.32568 0.00205 0.00000 0.19506 0.19502 -0.13066 D58 1.70929 0.00072 0.00000 0.18830 0.18887 1.89816 D59 1.79272 0.00071 0.00000 0.17596 0.17570 1.96841 D60 -2.34077 0.00122 0.00000 0.18987 0.18921 -2.15156 D61 -0.30580 -0.00011 0.00000 0.18311 0.18306 -0.12274 D62 -0.20964 0.00017 0.00000 0.08600 0.08662 -0.12302 D63 -1.97358 0.00090 0.00000 0.09092 0.09158 -1.88200 D64 1.74204 -0.00009 0.00000 0.05657 0.05702 1.79906 D65 1.61342 0.00034 0.00000 0.08341 0.08348 1.69690 D66 -0.15052 0.00107 0.00000 0.08833 0.08844 -0.06208 D67 -2.71808 0.00008 0.00000 0.05398 0.05387 -2.66421 D68 -1.99487 -0.00071 0.00000 0.04697 0.04719 -1.94767 D69 2.52438 0.00001 0.00000 0.05189 0.05215 2.57653 D70 -0.04318 -0.00098 0.00000 0.01754 0.01759 -0.02560 D71 1.30628 -0.00074 0.00000 -0.05706 -0.05603 1.25025 D72 -1.84864 -0.00019 0.00000 -0.05426 -0.05290 -1.90153 D73 -0.38234 -0.00065 0.00000 -0.04514 -0.04499 -0.42733 D74 2.74593 -0.00010 0.00000 -0.04235 -0.04186 2.70407 D75 -3.07861 0.00025 0.00000 -0.01694 -0.01757 -3.09618 D76 0.04966 0.00080 0.00000 -0.01415 -0.01444 0.03522 D77 -1.14559 0.00119 0.00000 -0.03652 -0.03754 -1.18313 D78 2.00980 0.00171 0.00000 -0.03300 -0.03419 1.97561 D79 -3.13190 0.00030 0.00000 -0.01921 -0.01876 3.13252 D80 0.02348 0.00082 0.00000 -0.01569 -0.01541 0.00807 D81 0.54545 -0.00069 0.00000 -0.05313 -0.05304 0.49241 D82 -2.58234 -0.00016 0.00000 -0.04961 -0.04969 -2.63204 D83 -0.03489 -0.00022 0.00000 0.00443 0.00485 -0.03004 D84 3.09612 0.00022 0.00000 0.00667 0.00735 3.10347 D85 0.00764 -0.00034 0.00000 0.00686 0.00638 0.01402 D86 -3.12313 0.00009 0.00000 0.00966 0.00906 -3.11406 Item Value Threshold Converged? Maximum Force 0.017127 0.000450 NO RMS Force 0.002188 0.000300 NO Maximum Displacement 0.366581 0.001800 NO RMS Displacement 0.081771 0.001200 NO Predicted change in Energy=-3.263913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.213277 2.775467 0.035259 2 6 0 -1.268516 2.906481 -0.987032 3 6 0 -1.445487 4.894664 0.845418 4 6 0 -2.321059 3.808333 0.966649 5 1 0 -2.743874 1.825736 0.192709 6 1 0 -2.945447 3.689743 1.863767 7 6 0 -1.020802 4.253438 -1.555633 8 1 0 -0.059180 4.280568 -2.133458 9 1 0 -1.838346 4.446440 -2.307794 10 6 0 -1.043113 5.361194 -0.510688 11 1 0 -0.040030 5.866147 -0.463020 12 1 0 -1.779821 6.151549 -0.827687 13 1 0 -1.351937 5.640750 1.651729 14 1 0 -1.020874 2.044695 -1.628082 15 6 0 0.259513 3.693183 1.391505 16 1 0 -0.167412 3.499963 2.378586 17 6 0 0.440691 2.732507 0.369762 18 1 0 0.228470 1.663122 0.452930 19 6 0 1.313726 4.727556 1.210538 20 6 0 1.585200 3.199302 -0.458818 21 8 0 2.168073 2.770153 -1.441500 22 8 0 1.641918 5.734822 1.816439 23 8 0 2.078365 4.409036 0.070653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398147 0.000000 3 C 2.395174 2.709624 0.000000 4 C 1.394962 2.395423 1.400514 0.000000 5 H 1.099233 2.176346 3.395608 2.169895 0.000000 6 H 2.171501 3.398919 2.176867 1.099429 2.511491 7 C 2.477364 1.482890 2.521225 2.872403 3.452451 8 H 3.407168 2.159838 3.342554 3.866493 4.317967 9 H 2.902175 2.107271 3.209048 3.370782 3.733710 10 C 2.890212 2.510642 1.489490 2.495405 3.985827 11 H 3.810983 3.247058 2.151999 3.388458 4.905678 12 H 3.511479 3.288964 2.119155 3.000540 4.547885 13 H 3.400695 3.800821 1.102512 2.183182 4.315154 14 H 2.173144 1.102247 3.797476 3.396105 2.516337 15 C 2.965856 2.934487 2.156107 2.617846 3.734274 16 H 3.194001 3.590548 2.435010 2.593618 3.770842 17 C 2.675310 2.189189 2.908408 3.023399 3.315876 18 H 2.715491 2.420826 3.660470 3.371341 2.988141 19 C 4.199010 3.848844 2.788278 3.757142 5.091233 20 C 3.853852 2.916925 3.709495 4.202587 4.588252 21 O 4.623535 3.469189 4.775077 5.198972 5.262109 22 O 5.176187 4.932502 3.343772 4.487615 6.095294 23 O 4.592166 3.818112 3.640553 4.529744 5.471958 6 7 8 9 10 6 H 0.000000 7 C 3.964128 0.000000 8 H 4.965624 1.122201 0.000000 9 H 4.381801 1.127552 1.795365 0.000000 10 C 3.471406 1.523001 2.183863 2.167661 0.000000 11 H 4.311858 2.180951 2.303214 2.941546 1.124022 12 H 3.829242 2.169986 2.857659 2.258658 1.126005 13 H 2.527976 3.510193 4.224803 4.164227 2.202174 14 H 4.313140 2.209930 2.485837 2.626527 3.499746 15 C 3.239570 3.261705 3.587751 4.318937 2.845599 16 H 2.831702 4.095618 4.580350 5.064583 3.546680 17 C 3.822863 2.855931 2.985377 3.911634 3.144338 18 H 4.021369 3.507812 3.690958 4.431725 4.027557 19 C 4.432192 3.650549 3.642387 4.732149 2.986437 20 C 5.114851 3.017524 2.584094 4.085918 3.403600 21 O 6.157802 3.518819 2.778636 4.428521 4.229849 22 O 5.022798 4.544826 4.539854 5.548103 3.572745 23 O 5.382502 3.503405 3.073062 4.582469 3.314843 11 12 13 14 15 11 H 0.000000 12 H 1.800363 0.000000 13 H 2.498813 2.567392 0.000000 14 H 4.113747 4.252396 4.878357 0.000000 15 C 2.872414 3.889378 2.541162 3.670805 0.000000 16 H 3.699970 4.462170 2.552330 4.347367 1.092670 17 C 3.277853 4.249047 3.648949 2.569171 1.414101 18 H 4.310044 5.081258 4.444809 2.457045 2.236746 19 C 2.435126 3.968897 2.852075 4.550370 1.487966 20 C 3.123052 4.491680 4.363697 3.080896 2.329176 21 O 3.926617 5.234164 5.495349 3.275742 3.538432 22 O 2.835864 4.344348 2.999858 5.707207 2.501979 23 O 2.625943 4.327697 3.972894 4.252186 2.359092 16 17 18 19 20 16 H 0.000000 17 C 2.234760 0.000000 18 H 2.690513 1.093407 0.000000 19 C 2.250576 2.334376 3.338039 0.000000 20 C 3.348568 1.488067 2.243178 2.279475 0.000000 21 O 4.536537 2.503185 2.928556 3.405090 1.220481 22 O 2.929893 3.542557 4.520589 1.220413 3.407179 23 O 3.346114 2.362666 3.332910 1.409065 1.409612 21 22 23 21 O 0.000000 22 O 4.436244 0.000000 23 O 2.231724 2.235165 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 2.359115 -0.479723 -0.756268 2 6 0 1.507443 -1.300936 -0.011231 3 6 0 1.245253 1.382528 0.257728 4 6 0 2.240508 0.901633 -0.602298 5 1 0 2.992553 -0.899364 -1.550605 6 1 0 2.786407 1.587415 -1.265957 7 6 0 1.140169 -0.881188 1.362772 8 1 0 0.243031 -1.443943 1.733966 9 1 0 1.993350 -1.181998 2.035800 10 6 0 0.916518 0.619574 1.494018 11 1 0 -0.144205 0.825412 1.803732 12 1 0 1.569735 1.018304 2.319977 13 1 0 0.977687 2.451955 0.274096 14 1 0 1.437782 -2.377820 -0.235762 15 6 0 -0.331174 0.730963 -1.061035 16 1 0 0.021109 1.403213 -1.847104 17 6 0 -0.285845 -0.681770 -1.103614 18 1 0 0.056302 -1.285145 -1.948844 19 6 0 -1.490143 1.105317 -0.206230 20 6 0 -1.397307 -1.171952 -0.244127 21 8 0 -1.821994 -2.272324 0.069552 22 8 0 -2.004428 2.159755 0.130045 23 8 0 -2.093700 -0.068019 0.288204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2220783 0.8660209 0.6665429 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4283802447 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.494785842751E-01 A.U. after 16 cycles Convg = 0.4490D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001377720 -0.000325579 -0.000275593 2 6 0.000355282 -0.004418572 0.004327830 3 6 -0.001541739 -0.003479156 0.000529783 4 6 0.003335117 0.001794623 0.000488092 5 1 0.000004204 -0.000048325 -0.000033963 6 1 -0.000161985 0.000111054 -0.000190273 7 6 0.000399780 0.004535008 -0.001960865 8 1 0.001695138 -0.000948112 0.001579217 9 1 0.000030505 0.000165906 -0.000317980 10 6 0.001170976 0.000480828 -0.000560722 11 1 0.000229196 -0.000098369 -0.000071390 12 1 0.000022457 -0.000067275 -0.000087046 13 1 -0.000840688 -0.000548433 0.000343400 14 1 0.000212398 0.000620068 -0.000016709 15 6 -0.001124472 -0.000143667 -0.002593368 16 1 0.000585107 0.000077442 0.000253218 17 6 -0.002965948 0.001321828 0.000722112 18 1 -0.000827967 0.000731321 -0.000405518 19 6 -0.000086702 -0.000518388 -0.000425366 20 6 -0.001078162 -0.000354969 -0.000997216 21 8 -0.000439791 0.000121953 -0.000461514 22 8 -0.000237576 0.000422106 -0.000315811 23 8 -0.000112851 0.000568709 0.000469684 ------------------------------------------------------------------- Cartesian Forces: Max 0.004535008 RMS 0.001369055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005263645 RMS 0.000815417 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08488 -0.00227 0.00111 0.00635 0.00801 Eigenvalues --- 0.00875 0.01033 0.01444 0.01671 0.01909 Eigenvalues --- 0.02056 0.02450 0.02536 0.02768 0.02888 Eigenvalues --- 0.03061 0.03229 0.03415 0.03588 0.03704 Eigenvalues --- 0.03845 0.03858 0.04188 0.04396 0.04870 Eigenvalues --- 0.05297 0.06229 0.06660 0.07085 0.07576 Eigenvalues --- 0.08397 0.09527 0.09613 0.09942 0.10129 Eigenvalues --- 0.11413 0.13005 0.14976 0.15336 0.19712 Eigenvalues --- 0.20240 0.24836 0.27503 0.30146 0.30896 Eigenvalues --- 0.33245 0.34758 0.38204 0.38938 0.39790 Eigenvalues --- 0.39890 0.40132 0.40322 0.40562 0.40630 Eigenvalues --- 0.42292 0.43491 0.44724 0.47558 0.48604 Eigenvalues --- 0.65630 0.94422 0.95538 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D74 1 -0.68363 -0.51096 0.14062 0.13846 -0.13585 D30 D73 D29 R1 D65 1 0.12732 -0.11096 0.10650 0.10531 0.09452 RFO step: Lambda0=9.922501870D-05 Lambda=-4.34350017D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.880 Iteration 1 RMS(Cart)= 0.11964482 RMS(Int)= 0.00561372 Iteration 2 RMS(Cart)= 0.00713962 RMS(Int)= 0.00208032 Iteration 3 RMS(Cart)= 0.00002701 RMS(Int)= 0.00208024 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00208024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64212 -0.00131 0.00000 -0.03127 -0.03282 2.60930 R2 2.63610 0.00047 0.00000 0.01942 0.01619 2.65228 R3 2.07725 0.00003 0.00000 0.00142 0.00142 2.07867 R4 2.80226 0.00320 0.00000 0.07444 0.07630 2.87856 R5 2.08294 -0.00043 0.00000 -0.00472 -0.00472 2.07822 R6 4.13697 -0.00526 0.00000 -0.10497 -0.10372 4.03325 R7 2.64659 -0.00280 0.00000 -0.05264 -0.05416 2.59243 R8 2.81473 0.00109 0.00000 -0.00787 -0.00757 2.80716 R9 2.08345 -0.00019 0.00000 0.00240 0.00240 2.08584 R10 4.07445 -0.00248 0.00000 0.05815 0.05725 4.13170 R11 2.07762 -0.00008 0.00000 0.00239 0.00239 2.08001 R12 2.12065 0.00062 0.00000 0.00348 0.00348 2.12413 R13 2.13076 0.00022 0.00000 -0.00252 -0.00252 2.12824 R14 2.87805 -0.00112 0.00000 -0.01018 -0.00757 2.87049 R15 2.12409 0.00016 0.00000 0.00394 0.00394 2.12804 R16 2.12784 -0.00004 0.00000 -0.00247 -0.00247 2.12537 R17 2.06485 -0.00001 0.00000 -0.00368 -0.00368 2.06117 R18 2.67226 -0.00260 0.00000 -0.02704 -0.02624 2.64603 R19 2.81185 -0.00028 0.00000 0.00774 0.00800 2.81985 R20 2.06624 -0.00059 0.00000 -0.00739 -0.00739 2.05885 R21 2.81204 -0.00044 0.00000 -0.00119 -0.00133 2.81071 R22 2.30625 0.00013 0.00000 0.00025 0.00025 2.30650 R23 2.66275 -0.00020 0.00000 -0.00444 -0.00449 2.65825 R24 2.30637 0.00012 0.00000 0.00024 0.00024 2.30661 R25 2.66378 0.00056 0.00000 -0.00030 -0.00060 2.66319 A1 2.06124 -0.00038 0.00000 -0.00551 -0.00548 2.05577 A2 2.10815 0.00011 0.00000 0.00958 0.00962 2.11777 A3 2.10226 0.00025 0.00000 -0.00616 -0.00657 2.09568 A4 2.06958 0.00057 0.00000 0.00073 0.00102 2.07060 A5 2.09878 0.00013 0.00000 0.02813 0.02590 2.12468 A6 1.63781 0.00034 0.00000 -0.04761 -0.04664 1.59117 A7 2.03716 -0.00034 0.00000 -0.00919 -0.00832 2.02884 A8 1.75118 -0.00141 0.00000 0.01415 0.01025 1.76143 A9 1.69401 0.00019 0.00000 -0.01197 -0.00911 1.68490 A10 2.08363 0.00117 0.00000 0.03740 0.03891 2.12254 A11 2.11139 -0.00052 0.00000 -0.04230 -0.04468 2.06672 A12 1.61102 0.00013 0.00000 0.03629 0.03712 1.64815 A13 2.01636 -0.00039 0.00000 0.01111 0.01239 2.02875 A14 1.76350 -0.00142 0.00000 -0.06572 -0.07016 1.69334 A15 1.69589 0.00060 0.00000 0.01009 0.01405 1.70994 A16 2.05808 0.00040 0.00000 0.01221 0.01195 2.07003 A17 2.10463 -0.00024 0.00000 -0.01446 -0.01466 2.08996 A18 2.10523 -0.00013 0.00000 0.00409 0.00418 2.10941 A19 1.94179 -0.00063 0.00000 -0.02850 -0.02809 1.91370 A20 1.86517 0.00043 0.00000 -0.00282 -0.00230 1.86287 A21 1.97702 -0.00051 0.00000 0.00092 -0.00063 1.97639 A22 1.84803 0.00048 0.00000 0.02645 0.02616 1.87419 A23 1.92650 0.00048 0.00000 0.00212 0.00179 1.92829 A24 1.89923 -0.00017 0.00000 0.00434 0.00530 1.90453 A25 1.98320 -0.00027 0.00000 -0.01107 -0.01375 1.96945 A26 1.92109 -0.00023 0.00000 -0.00693 -0.00637 1.91472 A27 1.87488 0.00052 0.00000 0.00889 0.00960 1.88448 A28 1.92067 0.00030 0.00000 -0.01477 -0.01522 1.90544 A29 1.90388 -0.00032 0.00000 0.01745 0.01926 1.92314 A30 1.85510 0.00001 0.00000 0.00877 0.00849 1.86359 A31 1.58917 0.00067 0.00000 -0.01133 -0.00940 1.57977 A32 1.87222 -0.00006 0.00000 -0.05086 -0.05686 1.81536 A33 1.71336 -0.00107 0.00000 0.02434 0.02654 1.73990 A34 2.19278 -0.00056 0.00000 0.00831 0.01013 2.20290 A35 2.10553 0.00023 0.00000 0.02685 0.02584 2.13138 A36 1.86880 0.00050 0.00000 -0.01321 -0.01454 1.85426 A37 1.86898 0.00097 0.00000 0.07668 0.07087 1.93985 A38 1.54412 -0.00019 0.00000 -0.03902 -0.03833 1.50580 A39 1.80335 -0.00177 0.00000 -0.16643 -0.16332 1.64003 A40 2.19519 -0.00031 0.00000 0.03428 0.03543 2.23062 A41 1.86268 0.00048 0.00000 0.01923 0.01989 1.88257 A42 2.09259 0.00029 0.00000 0.01101 0.00109 2.09368 A43 2.35166 0.00026 0.00000 0.00088 0.00050 2.35216 A44 1.90256 -0.00028 0.00000 0.00866 0.00884 1.91140 A45 2.02892 0.00003 0.00000 -0.00922 -0.00968 2.01924 A46 2.35370 0.00000 0.00000 0.00260 0.00259 2.35629 A47 1.90620 -0.00041 0.00000 -0.00919 -0.00952 1.89668 A48 2.02318 0.00042 0.00000 0.00699 0.00695 2.03013 A49 1.88389 -0.00029 0.00000 -0.00389 -0.00414 1.87975 D1 -0.62338 0.00071 0.00000 0.04244 0.04177 -0.58161 D2 2.94469 -0.00016 0.00000 -0.00645 -0.00862 2.93607 D3 1.19114 -0.00061 0.00000 0.03144 0.02710 1.21824 D4 2.68014 0.00079 0.00000 0.05756 0.05857 2.73871 D5 -0.03497 -0.00007 0.00000 0.00866 0.00818 -0.02679 D6 -1.78853 -0.00053 0.00000 0.04656 0.04391 -1.74462 D7 -0.03529 0.00027 0.00000 -0.01515 -0.01576 -0.05106 D8 -2.99125 0.00009 0.00000 -0.02676 -0.02531 -3.01655 D9 2.94494 0.00017 0.00000 -0.02869 -0.03078 2.91416 D10 -0.01101 -0.00001 0.00000 -0.04030 -0.04032 -0.05134 D11 2.85207 -0.00116 0.00000 -0.02287 -0.02295 2.82912 D12 -1.42157 -0.00067 0.00000 -0.00773 -0.00766 -1.42923 D13 0.66976 -0.00090 0.00000 -0.00367 -0.00301 0.66675 D14 -0.70111 -0.00022 0.00000 0.03328 0.03290 -0.66821 D15 1.30844 0.00027 0.00000 0.04843 0.04819 1.35663 D16 -2.88342 0.00004 0.00000 0.05248 0.05284 -2.83057 D17 1.10348 -0.00089 0.00000 0.02449 0.02546 1.12894 D18 3.11304 -0.00040 0.00000 0.03964 0.04074 -3.12941 D19 -1.07882 -0.00063 0.00000 0.04369 0.04540 -1.03342 D20 -0.92906 0.00015 0.00000 -0.15114 -0.15534 -1.08439 D21 1.28976 -0.00006 0.00000 -0.11361 -0.11736 1.17240 D22 -2.89199 0.00000 0.00000 -0.13032 -0.12772 -3.01971 D23 1.16486 0.00057 0.00000 -0.15967 -0.16391 1.00094 D24 -2.89951 0.00036 0.00000 -0.12214 -0.12594 -3.02545 D25 -0.79808 0.00042 0.00000 -0.13884 -0.13630 -0.93438 D26 -3.04330 -0.00008 0.00000 -0.16916 -0.17271 3.06718 D27 -0.82449 -0.00028 0.00000 -0.13163 -0.13473 -0.95922 D28 1.27695 -0.00022 0.00000 -0.14833 -0.14509 1.13186 D29 0.62012 -0.00065 0.00000 -0.02124 -0.02061 0.59951 D30 -2.70718 -0.00048 0.00000 -0.01169 -0.01303 -2.72021 D31 -2.93716 0.00001 0.00000 -0.00123 0.00076 -2.93640 D32 0.01872 0.00018 0.00000 0.00832 0.00834 0.02706 D33 -1.19574 0.00072 0.00000 0.02688 0.03160 -1.16415 D34 1.76014 0.00089 0.00000 0.03643 0.03917 1.79931 D35 -0.52125 0.00066 0.00000 0.06144 0.06156 -0.45969 D36 -2.68423 0.00064 0.00000 0.09437 0.09585 -2.58839 D37 1.58628 0.00046 0.00000 0.08267 0.08379 1.67008 D38 3.01414 0.00010 0.00000 0.05536 0.05401 3.06815 D39 0.85116 0.00007 0.00000 0.08828 0.08829 0.93945 D40 -1.16151 -0.00011 0.00000 0.07658 0.07624 -1.08527 D41 1.20709 0.00029 0.00000 0.07560 0.07204 1.27913 D42 -0.95589 0.00027 0.00000 0.10852 0.10632 -0.84957 D43 -2.96856 0.00009 0.00000 0.09682 0.09427 -2.87429 D44 -1.09188 0.00000 0.00000 -0.15272 -0.15170 -1.24358 D45 1.14253 -0.00035 0.00000 -0.16193 -0.15770 0.98484 D46 3.07651 -0.00024 0.00000 -0.18061 -0.17923 2.89728 D47 3.08746 -0.00102 0.00000 -0.18975 -0.18822 2.89925 D48 -0.96131 -0.00136 0.00000 -0.19896 -0.19422 -1.15553 D49 0.97267 -0.00125 0.00000 -0.21764 -0.21575 0.75691 D50 1.03067 -0.00043 0.00000 -0.18816 -0.18817 0.84250 D51 -3.01811 -0.00078 0.00000 -0.19737 -0.19417 3.07091 D52 -1.08413 -0.00067 0.00000 -0.21605 -0.21570 -1.29983 D53 -0.10335 0.00014 0.00000 -0.04626 -0.04631 -0.14966 D54 2.05986 -0.00012 0.00000 -0.07492 -0.07561 1.98426 D55 -2.19450 -0.00012 0.00000 -0.06263 -0.06302 -2.25751 D56 -2.29387 0.00099 0.00000 -0.01075 -0.01015 -2.30403 D57 -0.13066 0.00072 0.00000 -0.03941 -0.03944 -0.17011 D58 1.89816 0.00072 0.00000 -0.02712 -0.02685 1.87131 D59 1.96841 0.00024 0.00000 -0.04628 -0.04601 1.92240 D60 -2.15156 -0.00002 0.00000 -0.07494 -0.07530 -2.22686 D61 -0.12274 -0.00002 0.00000 -0.06265 -0.06271 -0.18545 D62 -0.12302 0.00012 0.00000 0.17324 0.17438 0.05136 D63 -1.88200 -0.00027 0.00000 0.14828 0.14902 -1.73298 D64 1.79906 -0.00126 0.00000 0.02642 0.02709 1.82615 D65 1.69690 0.00068 0.00000 0.12071 0.12073 1.81763 D66 -0.06208 0.00030 0.00000 0.09575 0.09537 0.03329 D67 -2.66421 -0.00070 0.00000 -0.02612 -0.02656 -2.69077 D68 -1.94767 0.00114 0.00000 0.17150 0.17208 -1.77559 D69 2.57653 0.00076 0.00000 0.14654 0.14672 2.72325 D70 -0.02560 -0.00024 0.00000 0.02468 0.02479 -0.00080 D71 1.25025 -0.00002 0.00000 -0.03456 -0.03043 1.21982 D72 -1.90153 0.00054 0.00000 0.00677 0.01188 -1.88965 D73 -0.42733 -0.00021 0.00000 -0.04163 -0.04185 -0.46918 D74 2.70407 0.00035 0.00000 -0.00031 0.00047 2.70453 D75 -3.09618 -0.00037 0.00000 -0.08376 -0.08584 3.10117 D76 0.03522 0.00020 0.00000 -0.04243 -0.04352 -0.00831 D77 -1.18313 0.00086 0.00000 0.05446 0.05119 -1.13194 D78 1.97561 0.00070 0.00000 0.02278 0.01878 1.99439 D79 3.13252 0.00034 0.00000 0.03256 0.03394 -3.11673 D80 0.00807 0.00019 0.00000 0.00088 0.00153 0.00961 D81 0.49241 -0.00035 0.00000 -0.08910 -0.08874 0.40367 D82 -2.63204 -0.00050 0.00000 -0.12078 -0.12115 -2.75319 D83 -0.03004 -0.00006 0.00000 0.04266 0.04437 0.01432 D84 3.10347 0.00039 0.00000 0.07543 0.07774 -3.10197 D85 0.01402 -0.00007 0.00000 -0.02735 -0.02871 -0.01469 D86 -3.11406 -0.00018 0.00000 -0.05231 -0.05426 3.11486 Item Value Threshold Converged? Maximum Force 0.005264 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.580638 0.001800 NO RMS Displacement 0.121399 0.001200 NO Predicted change in Energy=-3.951458D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.147125 2.725459 -0.012565 2 6 0 -1.182970 2.911140 -0.983382 3 6 0 -1.520965 4.853053 0.868768 4 6 0 -2.337379 3.752034 0.925432 5 1 0 -2.631074 1.748537 0.133660 6 1 0 -3.010685 3.591867 1.781315 7 6 0 -0.934893 4.320353 -1.505798 8 1 0 0.062581 4.361790 -2.022326 9 1 0 -1.724808 4.521877 -2.282834 10 6 0 -1.018018 5.383760 -0.424313 11 1 0 0.000225 5.841462 -0.276621 12 1 0 -1.703379 6.214446 -0.748638 13 1 0 -1.535924 5.562095 1.714561 14 1 0 -0.845315 2.086912 -1.628425 15 6 0 0.284554 3.753470 1.426765 16 1 0 -0.084838 3.645359 2.447325 17 6 0 0.373137 2.737753 0.467037 18 1 0 0.067583 1.696699 0.566271 19 6 0 1.318195 4.765328 1.060167 20 6 0 1.448708 3.108047 -0.491231 21 8 0 1.914800 2.606441 -1.501689 22 8 0 1.658397 5.848095 1.509178 23 8 0 2.005975 4.338871 -0.090425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380781 0.000000 3 C 2.386521 2.704760 0.000000 4 C 1.403528 2.383974 1.371855 0.000000 5 H 1.099984 2.167125 3.377980 2.174203 0.000000 6 H 2.171268 3.383413 2.154669 1.100696 2.501347 7 C 2.498587 1.523267 2.503160 2.863709 3.489855 8 H 3.405807 2.176049 3.332774 3.849790 4.328180 9 H 2.925678 2.139308 3.175504 3.355722 3.788427 10 C 2.917359 2.540397 1.485485 2.495006 4.015985 11 H 3.793456 3.238248 2.145434 3.357831 4.883042 12 H 3.593291 3.352277 2.121949 3.044329 4.645795 13 H 3.376838 3.798820 1.103780 2.131050 4.271045 14 H 2.171049 1.099747 3.787349 3.394270 2.531476 15 C 3.006916 2.944819 2.186400 2.669433 3.767329 16 H 3.339207 3.676237 2.452107 2.720566 3.928651 17 C 2.565520 2.134303 2.867666 2.930152 3.180404 18 H 2.509648 2.332418 3.546486 3.183904 2.733604 19 C 4.161762 3.724236 2.846956 3.795805 5.055311 20 C 3.647672 2.684532 3.703188 4.093422 4.345500 21 O 4.327921 3.155577 4.740340 5.028353 4.906663 22 O 5.152529 4.786640 3.392429 4.549775 6.090811 23 O 4.456164 3.606267 3.691035 4.499007 5.316227 6 7 8 9 10 6 H 0.000000 7 C 3.955340 0.000000 8 H 4.950296 1.124043 0.000000 9 H 4.362993 1.126216 1.813353 0.000000 10 C 3.470793 1.518997 2.183062 2.167139 0.000000 11 H 4.285016 2.167739 2.289280 2.956675 1.126109 12 H 3.871387 2.179781 2.858886 2.284514 1.124698 13 H 2.461945 3.503408 4.237956 4.134839 2.207898 14 H 4.310457 2.238598 2.480827 2.670358 3.514102 15 C 3.318196 3.226195 3.509352 4.288253 2.789450 16 H 3.001169 4.099437 4.529104 5.082537 3.484130 17 C 3.729221 2.847393 2.988456 3.891820 3.119482 18 H 3.813624 3.490270 3.715315 4.394507 3.969156 19 C 4.542716 3.443629 3.352785 4.527117 2.836199 20 C 5.028393 2.860172 2.416085 3.908958 3.356796 21 O 6.000800 3.325397 2.604425 4.186386 4.180390 22 O 5.192779 4.260191 4.150572 5.252074 3.334245 23 O 5.406321 3.263790 2.740355 4.331153 3.216800 11 12 13 14 15 11 H 0.000000 12 H 1.806705 0.000000 13 H 2.530337 2.553616 0.000000 14 H 4.079087 4.306603 4.871282 0.000000 15 C 2.709627 3.839357 2.582265 3.658990 0.000000 16 H 3.499997 4.408408 2.513259 4.429313 1.090724 17 C 3.213269 4.228141 3.630115 2.509817 1.400216 18 H 4.230137 5.027457 4.339480 2.408804 2.240052 19 C 2.163819 3.808100 3.034644 4.368434 1.492201 20 C 3.100922 4.433014 4.449258 2.756532 2.334638 21 O 3.953701 5.164882 5.566656 2.811443 3.542489 22 O 2.436936 4.066138 3.213669 5.500874 2.506329 23 O 2.513063 4.208364 4.159243 3.945455 2.368090 16 17 18 19 20 16 H 0.000000 17 C 2.225989 0.000000 18 H 2.712724 1.089497 0.000000 19 C 2.268708 2.314303 3.350290 0.000000 20 C 3.357912 1.487363 2.240026 2.273862 0.000000 21 O 4.546715 2.503968 2.918270 3.402916 1.220605 22 O 2.961592 3.523092 4.544650 1.220546 3.399039 23 O 3.360451 2.353827 3.342107 1.406687 1.409297 21 22 23 21 O 0.000000 22 O 4.431634 0.000000 23 O 2.236357 2.226499 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 2.298867 -0.643769 -0.611421 2 6 0 1.359912 -1.304354 0.155747 3 6 0 1.320098 1.400049 0.137112 4 6 0 2.291002 0.759578 -0.590301 5 1 0 2.918814 -1.180551 -1.344563 6 1 0 2.943765 1.319760 -1.277052 7 6 0 0.923290 -0.678592 1.474127 8 1 0 -0.046014 -1.139220 1.808409 9 1 0 1.705821 -0.950550 2.237047 10 6 0 0.797936 0.833747 1.407275 11 1 0 -0.283331 1.121255 1.535029 12 1 0 1.362457 1.307927 2.256637 13 1 0 1.191249 2.487450 -0.001762 14 1 0 1.179037 -2.383581 0.046217 15 6 0 -0.319711 0.733999 -1.146535 16 1 0 0.018026 1.400981 -1.940732 17 6 0 -0.212169 -0.662049 -1.137023 18 1 0 0.243348 -1.301931 -1.892045 19 6 0 -1.478399 1.069311 -0.268086 20 6 0 -1.289700 -1.196700 -0.262197 21 8 0 -1.630819 -2.309652 0.105027 22 8 0 -1.997801 2.106757 0.110938 23 8 0 -2.043873 -0.115714 0.236614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241305 0.9140388 0.6962887 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.4915867155 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.450812122782E-01 A.U. after 16 cycles Convg = 0.2865D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009377333 -0.000540786 0.004649838 2 6 0.002219445 0.023606806 -0.016832505 3 6 0.002007066 0.020174775 0.005387711 4 6 -0.011663861 -0.016853342 0.001589429 5 1 -0.000452521 0.000235812 -0.000326372 6 1 0.000299530 -0.000581704 0.000230256 7 6 -0.004887805 -0.019229273 0.003288015 8 1 -0.001720077 0.000395050 0.000278181 9 1 0.001568563 -0.001048079 0.000243385 10 6 0.002276974 -0.001930937 -0.001684646 11 1 -0.004092536 0.004942887 -0.003667189 12 1 -0.000040853 -0.000652424 -0.000814283 13 1 0.002380889 0.002177307 -0.000714155 14 1 -0.000910048 0.000407301 -0.002581063 15 6 0.004667854 -0.001369692 -0.001911701 16 1 -0.000060804 0.001915286 0.000243433 17 6 0.007648951 -0.007401122 -0.001802861 18 1 0.002578112 -0.003608854 0.004978774 19 6 -0.000468252 0.001134032 0.007221123 20 6 0.004036567 0.000370026 0.000916263 21 8 0.000949604 -0.000606332 0.000580920 22 8 0.001772716 0.000431911 0.002962891 23 8 0.001267819 -0.001968650 -0.002235444 ------------------------------------------------------------------- Cartesian Forces: Max 0.023606806 RMS 0.006142512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017937660 RMS 0.003366625 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08623 0.00000 0.00196 0.00654 0.00848 Eigenvalues --- 0.00940 0.01056 0.01451 0.01699 0.01903 Eigenvalues --- 0.02054 0.02484 0.02618 0.02758 0.03004 Eigenvalues --- 0.03158 0.03269 0.03419 0.03564 0.03688 Eigenvalues --- 0.03820 0.03947 0.04182 0.04375 0.04880 Eigenvalues --- 0.05320 0.06228 0.06663 0.07103 0.07755 Eigenvalues --- 0.08364 0.09504 0.09927 0.10074 0.10486 Eigenvalues --- 0.11397 0.12988 0.14989 0.15235 0.19764 Eigenvalues --- 0.20289 0.25329 0.27533 0.30245 0.30950 Eigenvalues --- 0.33470 0.34827 0.38334 0.38950 0.39791 Eigenvalues --- 0.39891 0.40137 0.40338 0.40574 0.40630 Eigenvalues --- 0.42290 0.43566 0.44941 0.47633 0.48602 Eigenvalues --- 0.65950 0.94431 0.95540 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D74 1 -0.68162 -0.49890 0.14300 0.13822 -0.13297 D30 D29 D73 R1 D4 1 0.12825 0.10845 -0.10316 0.10237 -0.09719 RFO step: Lambda0=1.016576509D-03 Lambda=-1.06394578D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04944889 RMS(Int)= 0.00126642 Iteration 2 RMS(Cart)= 0.00142660 RMS(Int)= 0.00063391 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00063391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60930 0.01017 0.00000 0.03742 0.03719 2.64648 R2 2.65228 -0.00294 0.00000 -0.01666 -0.01715 2.63513 R3 2.07867 -0.00005 0.00000 -0.00216 -0.00216 2.07651 R4 2.87856 -0.01661 0.00000 -0.07383 -0.07352 2.80504 R5 2.07822 0.00093 0.00000 0.00465 0.00465 2.08287 R6 4.03325 0.01672 0.00000 0.02832 0.02854 4.06179 R7 2.59243 0.01794 0.00000 0.05670 0.05647 2.64890 R8 2.80716 0.00512 0.00000 0.00788 0.00756 2.81471 R9 2.08584 0.00082 0.00000 -0.00221 -0.00221 2.08363 R10 4.13170 0.01112 0.00000 -0.04451 -0.04442 4.08728 R11 2.08001 0.00008 0.00000 -0.00259 -0.00259 2.07742 R12 2.12413 -0.00164 0.00000 -0.00109 -0.00109 2.12305 R13 2.12824 -0.00146 0.00000 -0.00028 -0.00028 2.12796 R14 2.87049 0.00428 0.00000 0.00733 0.00731 2.87779 R15 2.12804 -0.00217 0.00000 -0.00551 -0.00551 2.12253 R16 2.12537 -0.00022 0.00000 0.00029 0.00029 2.12566 R17 2.06117 0.00006 0.00000 0.00475 0.00475 2.06592 R18 2.64603 0.00844 0.00000 0.02570 0.02658 2.67261 R19 2.81985 -0.00046 0.00000 -0.00936 -0.00889 2.81096 R20 2.05885 0.00318 0.00000 0.00629 0.00629 2.06514 R21 2.81071 0.00256 0.00000 0.00287 0.00262 2.81333 R22 2.30650 0.00197 0.00000 0.00109 0.00109 2.30759 R23 2.65825 0.00311 0.00000 0.00999 0.00990 2.66816 R24 2.30661 0.00013 0.00000 0.00018 0.00018 2.30679 R25 2.66319 0.00006 0.00000 -0.00097 -0.00151 2.66168 A1 2.05577 0.00087 0.00000 -0.00712 -0.00730 2.04847 A2 2.11777 -0.00038 0.00000 -0.00429 -0.00416 2.11361 A3 2.09568 -0.00044 0.00000 0.01268 0.01272 2.10841 A4 2.07060 0.00068 0.00000 0.00263 0.00202 2.07263 A5 2.12468 -0.00076 0.00000 -0.00885 -0.00904 2.11564 A6 1.59117 -0.00119 0.00000 0.01471 0.01466 1.60583 A7 2.02884 -0.00094 0.00000 -0.00766 -0.00774 2.02110 A8 1.76143 0.00476 0.00000 0.03203 0.03192 1.79335 A9 1.68490 -0.00062 0.00000 -0.00826 -0.00806 1.67684 A10 2.12254 -0.00389 0.00000 -0.03199 -0.03193 2.09061 A11 2.06672 0.00149 0.00000 0.01718 0.01679 2.08351 A12 1.64815 -0.00165 0.00000 -0.01027 -0.00972 1.63843 A13 2.02875 0.00197 0.00000 0.00253 0.00228 2.03102 A14 1.69334 0.00329 0.00000 0.02785 0.02729 1.72063 A15 1.70994 -0.00057 0.00000 0.01474 0.01476 1.72470 A16 2.07003 -0.00221 0.00000 -0.00288 -0.00308 2.06695 A17 2.08996 0.00094 0.00000 0.01241 0.01251 2.10247 A18 2.10941 0.00141 0.00000 -0.00748 -0.00748 2.10193 A19 1.91370 -0.00015 0.00000 0.00900 0.00919 1.92289 A20 1.86287 -0.00282 0.00000 -0.00380 -0.00382 1.85905 A21 1.97639 0.00459 0.00000 0.00880 0.00856 1.98495 A22 1.87419 0.00029 0.00000 -0.00478 -0.00483 1.86936 A23 1.92829 -0.00228 0.00000 -0.00570 -0.00580 1.92249 A24 1.90453 0.00017 0.00000 -0.00427 -0.00413 1.90041 A25 1.96945 -0.00156 0.00000 0.00348 0.00252 1.97196 A26 1.91472 0.00281 0.00000 0.01692 0.01702 1.93174 A27 1.88448 0.00048 0.00000 -0.00118 -0.00077 1.88371 A28 1.90544 -0.00042 0.00000 0.00424 0.00433 1.90978 A29 1.92314 0.00066 0.00000 -0.00612 -0.00584 1.91730 A30 1.86359 -0.00198 0.00000 -0.01858 -0.01870 1.84489 A31 1.57977 -0.00246 0.00000 -0.02161 -0.02130 1.55848 A32 1.81536 0.00089 0.00000 0.05024 0.04955 1.86491 A33 1.73990 0.00423 0.00000 0.03876 0.03744 1.77733 A34 2.20290 0.00208 0.00000 0.01103 0.01034 2.21325 A35 2.13138 -0.00355 0.00000 -0.05625 -0.05600 2.07537 A36 1.85426 0.00041 0.00000 0.01525 0.01354 1.86780 A37 1.93985 -0.00345 0.00000 -0.05675 -0.05596 1.88389 A38 1.50580 0.00151 0.00000 0.06817 0.06655 1.57235 A39 1.64003 0.00541 0.00000 0.06089 0.05994 1.69997 A40 2.23062 0.00052 0.00000 -0.03997 -0.03922 2.19140 A41 1.88257 -0.00209 0.00000 -0.01799 -0.01702 1.86554 A42 2.09368 0.00035 0.00000 0.03122 0.02672 2.12040 A43 2.35216 -0.00082 0.00000 0.00136 0.00076 2.35292 A44 1.91140 -0.00031 0.00000 -0.01042 -0.00980 1.90161 A45 2.01924 0.00116 0.00000 0.01000 0.00940 2.02864 A46 2.35629 -0.00023 0.00000 -0.00426 -0.00414 2.35215 A47 1.89668 0.00068 0.00000 0.00739 0.00710 1.90378 A48 2.03013 -0.00044 0.00000 -0.00302 -0.00289 2.02724 A49 1.87975 0.00130 0.00000 0.00611 0.00592 1.88567 D1 -0.58161 -0.00257 0.00000 -0.04280 -0.04297 -0.62458 D2 2.93607 0.00076 0.00000 0.00119 0.00112 2.93720 D3 1.21824 0.00233 0.00000 0.00271 0.00256 1.22080 D4 2.73871 -0.00289 0.00000 -0.05222 -0.05239 2.68631 D5 -0.02679 0.00044 0.00000 -0.00822 -0.00830 -0.03510 D6 -1.74462 0.00201 0.00000 -0.00671 -0.00687 -1.75149 D7 -0.05106 0.00056 0.00000 0.02190 0.02157 -0.02948 D8 -3.01655 -0.00049 0.00000 0.00977 0.00949 -3.00707 D9 2.91416 0.00088 0.00000 0.02942 0.02918 2.94334 D10 -0.05134 -0.00017 0.00000 0.01728 0.01709 -0.03424 D11 2.82912 0.00246 0.00000 0.01347 0.01365 2.84276 D12 -1.42923 0.00119 0.00000 0.01036 0.01053 -1.41870 D13 0.66675 0.00225 0.00000 0.00776 0.00793 0.67468 D14 -0.66821 -0.00068 0.00000 -0.02856 -0.02853 -0.69674 D15 1.35663 -0.00195 0.00000 -0.03167 -0.03165 1.32498 D16 -2.83057 -0.00089 0.00000 -0.03427 -0.03425 -2.86482 D17 1.12894 0.00093 0.00000 -0.02288 -0.02287 1.10607 D18 -3.12941 -0.00034 0.00000 -0.02599 -0.02598 3.12780 D19 -1.03342 0.00072 0.00000 -0.02859 -0.02859 -1.06201 D20 -1.08439 -0.00239 0.00000 -0.00991 -0.01032 -1.09471 D21 1.17240 -0.00195 0.00000 -0.03651 -0.03804 1.13435 D22 -3.01971 -0.00172 0.00000 -0.00444 -0.00333 -3.02304 D23 1.00094 -0.00134 0.00000 0.00047 0.00040 1.00134 D24 -3.02545 -0.00090 0.00000 -0.02614 -0.02733 -3.05278 D25 -0.93438 -0.00067 0.00000 0.00594 0.00739 -0.92699 D26 3.06718 -0.00139 0.00000 -0.00235 -0.00251 3.06466 D27 -0.95922 -0.00095 0.00000 -0.02895 -0.03024 -0.98946 D28 1.13186 -0.00072 0.00000 0.00312 0.00447 1.13633 D29 0.59951 -0.00068 0.00000 0.01535 0.01526 0.61477 D30 -2.72021 0.00032 0.00000 0.02971 0.02943 -2.69078 D31 -2.93640 -0.00145 0.00000 -0.01927 -0.01931 -2.95571 D32 0.02706 -0.00045 0.00000 -0.00491 -0.00514 0.02193 D33 -1.16415 -0.00277 0.00000 -0.00486 -0.00464 -1.16879 D34 1.79931 -0.00176 0.00000 0.00950 0.00954 1.80885 D35 -0.45969 -0.00153 0.00000 -0.05426 -0.05402 -0.51371 D36 -2.58839 -0.00194 0.00000 -0.07426 -0.07393 -2.66232 D37 1.67008 -0.00136 0.00000 -0.06056 -0.06032 1.60976 D38 3.06815 -0.00071 0.00000 -0.02370 -0.02387 3.04428 D39 0.93945 -0.00113 0.00000 -0.04370 -0.04378 0.89567 D40 -1.08527 -0.00054 0.00000 -0.03000 -0.03016 -1.11543 D41 1.27913 -0.00227 0.00000 -0.05591 -0.05613 1.22300 D42 -0.84957 -0.00268 0.00000 -0.07591 -0.07604 -0.92561 D43 -2.87429 -0.00210 0.00000 -0.06222 -0.06242 -2.93672 D44 -1.24358 -0.00085 0.00000 -0.01648 -0.01609 -1.25967 D45 0.98484 0.00073 0.00000 -0.00160 -0.00195 0.98288 D46 2.89728 0.00278 0.00000 0.04083 0.04176 2.93904 D47 2.89925 0.00289 0.00000 0.01347 0.01395 2.91320 D48 -1.15553 0.00446 0.00000 0.02834 0.02809 -1.12744 D49 0.75691 0.00652 0.00000 0.07077 0.07180 0.82872 D50 0.84250 0.00025 0.00000 0.00149 0.00155 0.84405 D51 3.07091 0.00182 0.00000 0.01637 0.01569 3.08660 D52 -1.29983 0.00388 0.00000 0.05880 0.05940 -1.24043 D53 -0.14966 0.00063 0.00000 0.04207 0.04230 -0.10736 D54 1.98426 0.00286 0.00000 0.06912 0.06913 2.05338 D55 -2.25751 0.00060 0.00000 0.04556 0.04572 -2.21179 D56 -2.30403 -0.00080 0.00000 0.02817 0.02837 -2.27566 D57 -0.17011 0.00143 0.00000 0.05521 0.05519 -0.11491 D58 1.87131 -0.00083 0.00000 0.03166 0.03179 1.90310 D59 1.92240 0.00009 0.00000 0.03994 0.04006 1.96247 D60 -2.22686 0.00232 0.00000 0.06698 0.06689 -2.15998 D61 -0.18545 0.00006 0.00000 0.04343 0.04348 -0.14197 D62 0.05136 0.00038 0.00000 0.00341 0.00379 0.05515 D63 -1.73298 0.00103 0.00000 -0.01870 -0.01827 -1.75125 D64 1.82615 0.00421 0.00000 0.04176 0.04194 1.86809 D65 1.81763 -0.00128 0.00000 0.01966 0.02050 1.83813 D66 0.03329 -0.00064 0.00000 -0.00245 -0.00156 0.03173 D67 -2.69077 0.00254 0.00000 0.05801 0.05866 -2.63211 D68 -1.77559 -0.00471 0.00000 -0.06249 -0.06240 -1.83799 D69 2.72325 -0.00406 0.00000 -0.08460 -0.08445 2.63880 D70 -0.00080 -0.00088 0.00000 -0.02414 -0.02424 -0.02504 D71 1.21982 -0.00017 0.00000 0.00072 -0.00004 1.21979 D72 -1.88965 -0.00172 0.00000 -0.03867 -0.03906 -1.92871 D73 -0.46918 0.00091 0.00000 0.01537 0.01666 -0.45252 D74 2.70453 -0.00063 0.00000 -0.02403 -0.02236 2.68217 D75 3.10117 0.00242 0.00000 0.07295 0.07260 -3.10942 D76 -0.00831 0.00088 0.00000 0.03356 0.03357 0.02527 D77 -1.13194 -0.00276 0.00000 -0.04298 -0.04334 -1.17528 D78 1.99439 -0.00146 0.00000 -0.03397 -0.03399 1.96041 D79 -3.11673 -0.00067 0.00000 -0.00147 -0.00194 -3.11866 D80 0.00961 0.00063 0.00000 0.00754 0.00741 0.01702 D81 0.40367 0.00211 0.00000 0.07228 0.07335 0.47702 D82 -2.75319 0.00340 0.00000 0.08128 0.08270 -2.67048 D83 0.01432 -0.00047 0.00000 -0.02892 -0.02887 -0.01455 D84 -3.10197 -0.00165 0.00000 -0.05987 -0.05964 3.12158 D85 -0.01469 -0.00009 0.00000 0.01353 0.01355 -0.00115 D86 3.11486 0.00094 0.00000 0.02060 0.02091 3.13577 Item Value Threshold Converged? Maximum Force 0.017938 0.000450 NO RMS Force 0.003367 0.000300 NO Maximum Displacement 0.225641 0.001800 NO RMS Displacement 0.049114 0.001200 NO Predicted change in Energy=-5.619221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.171597 2.741882 -0.010999 2 6 0 -1.193453 2.941901 -0.993095 3 6 0 -1.504707 4.871472 0.878092 4 6 0 -2.340445 3.747816 0.939833 5 1 0 -2.669209 1.769017 0.104646 6 1 0 -3.001252 3.592190 1.804488 7 6 0 -0.973935 4.314779 -1.513046 8 1 0 0.016448 4.375785 -2.039924 9 1 0 -1.772227 4.495650 -2.286378 10 6 0 -1.067727 5.396695 -0.445444 11 1 0 -0.078362 5.921020 -0.357119 12 1 0 -1.803046 6.185758 -0.764773 13 1 0 -1.500217 5.588868 1.715391 14 1 0 -0.872358 2.121182 -1.655044 15 6 0 0.277278 3.756416 1.387297 16 1 0 -0.088289 3.667055 2.413720 17 6 0 0.395756 2.716249 0.436395 18 1 0 0.107308 1.674200 0.595132 19 6 0 1.349969 4.742914 1.089304 20 6 0 1.520362 3.082774 -0.467648 21 8 0 2.034204 2.573209 -1.450713 22 8 0 1.720939 5.790253 1.595862 23 8 0 2.071342 4.307765 -0.043747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400459 0.000000 3 C 2.402162 2.705821 0.000000 4 C 1.394452 2.387740 1.401740 0.000000 5 H 1.098843 2.181409 3.402868 2.172848 0.000000 6 H 2.169642 3.393743 2.175872 1.099324 2.514693 7 C 2.482850 1.484363 2.511805 2.864509 3.460027 8 H 3.402016 2.148426 3.327827 3.850746 4.313603 9 H 2.900439 2.102783 3.197918 3.360144 3.735786 10 C 2.907801 2.518282 1.489483 2.501521 4.003423 11 H 3.822087 3.243924 2.159110 3.394396 4.915775 12 H 3.544614 3.308526 2.124938 3.022920 4.584074 13 H 3.396544 3.799532 1.102609 2.167245 4.307239 14 H 2.185446 1.102206 3.792195 3.396264 2.539528 15 C 2.996915 2.914232 2.162894 2.655705 3.778456 16 H 3.327970 3.654262 2.411434 2.692782 3.949117 17 C 2.606170 2.149406 2.907206 2.967217 3.225107 18 H 2.588581 2.412781 3.591825 3.226484 2.821101 19 C 4.197169 3.748204 2.865364 3.825143 5.095822 20 C 3.735679 2.767803 3.763177 4.162825 4.427864 21 O 4.448594 3.280719 4.819672 5.121716 5.018761 22 O 5.198693 4.827991 3.429890 4.593122 6.137383 23 O 4.522786 3.664114 3.735730 4.554650 5.379599 6 7 8 9 10 6 H 0.000000 7 C 3.954514 0.000000 8 H 4.949751 1.123468 0.000000 9 H 4.365997 1.126067 1.809548 0.000000 10 C 3.472312 1.522863 2.181756 2.167312 0.000000 11 H 4.317323 2.172148 2.286607 2.936477 1.123192 12 H 3.842317 2.178967 2.865758 2.274356 1.124849 13 H 2.499554 3.510424 4.227793 4.157315 2.212054 14 H 4.320234 2.200534 2.453842 2.616571 3.497183 15 C 3.309045 3.207692 3.492490 4.271162 2.803300 16 H 2.976932 4.077181 4.510899 5.060942 3.482208 17 C 3.765451 2.869089 3.005010 3.908952 3.178713 18 H 3.847645 3.547698 3.774962 4.449307 4.039861 19 C 4.557278 3.515118 3.421276 4.604831 2.937368 20 C 5.085971 2.971904 2.530946 4.018101 3.471733 21 O 6.081980 3.476472 2.769078 4.345461 4.313307 22 O 5.212878 4.370890 4.257341 5.380520 3.478286 23 O 5.446029 3.381213 2.865648 4.453955 3.346772 11 12 13 14 15 11 H 0.000000 12 H 1.791871 0.000000 13 H 2.535211 2.568890 0.000000 14 H 4.093141 4.263747 4.876360 0.000000 15 C 2.802673 3.854978 2.573911 3.640259 0.000000 16 H 3.571835 4.403076 2.484868 4.422593 1.093238 17 C 3.335417 4.279606 3.671851 2.517208 1.414284 18 H 4.356229 5.084580 4.377642 2.494561 2.234286 19 C 2.349511 3.932035 3.038286 4.398143 1.487497 20 C 3.259413 4.556516 4.491109 2.838957 2.332353 21 O 4.106911 5.314651 5.622326 2.948590 3.541337 22 O 2.658706 4.259987 3.229657 5.545779 2.502829 23 O 2.705923 4.365503 4.182323 4.005345 2.360199 16 17 18 19 20 16 H 0.000000 17 C 2.246809 0.000000 18 H 2.704994 1.092825 0.000000 19 C 2.231622 2.333278 3.347450 0.000000 20 C 3.351331 1.488748 2.260598 2.282367 0.000000 21 O 4.542611 2.503227 2.950700 3.409909 1.220700 22 O 2.906917 3.542595 4.532898 1.221122 3.410095 23 O 3.333715 2.360306 3.346828 1.411927 1.408500 21 22 23 21 O 0.000000 22 O 4.441748 0.000000 23 O 2.233745 2.238051 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 2.298387 -0.686490 -0.668194 2 6 0 1.355503 -1.323138 0.148466 3 6 0 1.360576 1.382447 0.113081 4 6 0 2.308821 0.707922 -0.668406 5 1 0 2.891869 -1.253758 -1.398567 6 1 0 2.937806 1.260453 -1.380867 7 6 0 1.015356 -0.711124 1.457310 8 1 0 0.052242 -1.139044 1.846511 9 1 0 1.827627 -1.017274 2.174606 10 6 0 0.937114 0.809295 1.421032 11 1 0 -0.106399 1.135819 1.677983 12 1 0 1.597961 1.244996 2.220240 13 1 0 1.235919 2.471293 -0.007835 14 1 0 1.159187 -2.404008 0.058808 15 6 0 -0.313781 0.721830 -1.086178 16 1 0 0.006689 1.399018 -1.882346 17 6 0 -0.270498 -0.691632 -1.107427 18 1 0 0.120622 -1.303251 -1.924258 19 6 0 -1.470429 1.109189 -0.234846 20 6 0 -1.380784 -1.171412 -0.239412 21 8 0 -1.785833 -2.268490 0.110532 22 8 0 -1.977851 2.169086 0.097241 23 8 0 -2.081956 -0.060041 0.267623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201001 0.8814849 0.6756327 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5904578581 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.496056108876E-01 A.U. after 15 cycles Convg = 0.7003D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000477773 0.003137761 0.001168402 2 6 0.001480622 -0.005553274 0.005013573 3 6 0.000612558 -0.004037841 0.000764082 4 6 0.001093530 0.000212792 -0.000803824 5 1 -0.000252913 0.000166549 -0.000376608 6 1 0.000250454 -0.000084272 0.000244933 7 6 0.000190014 0.003922344 -0.001432692 8 1 0.000247170 0.000348096 0.000324779 9 1 0.000679389 0.000782691 -0.001346934 10 6 0.000649073 -0.000862247 -0.000274403 11 1 0.000203927 0.001130688 0.000819163 12 1 -0.001091669 -0.000785738 -0.000632911 13 1 0.001369510 0.000161892 -0.000598172 14 1 -0.001608813 -0.000712639 -0.000373570 15 6 -0.003945248 0.002818635 0.001657072 16 1 -0.000307056 -0.002173626 -0.000392391 17 6 -0.003091848 0.002947746 -0.004007295 18 1 0.002143492 -0.000233811 0.000197262 19 6 0.001196671 -0.000264555 -0.001328823 20 6 0.000163272 -0.000787784 0.001871945 21 8 0.000094439 -0.000110688 -0.000068889 22 8 -0.000131715 -0.001497475 -0.001261514 23 8 -0.000422631 0.001474754 0.000836817 ------------------------------------------------------------------- Cartesian Forces: Max 0.005553274 RMS 0.001724837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004696386 RMS 0.000742066 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09080 -0.00025 0.00144 0.00651 0.00855 Eigenvalues --- 0.00923 0.01033 0.01461 0.01686 0.01924 Eigenvalues --- 0.02065 0.02518 0.02708 0.02784 0.03057 Eigenvalues --- 0.03203 0.03340 0.03465 0.03600 0.03708 Eigenvalues --- 0.03851 0.04030 0.04282 0.04473 0.04892 Eigenvalues --- 0.05372 0.06250 0.06666 0.07132 0.07788 Eigenvalues --- 0.08425 0.09518 0.09981 0.10138 0.10998 Eigenvalues --- 0.11445 0.13263 0.15016 0.15432 0.19743 Eigenvalues --- 0.20328 0.26014 0.27520 0.30336 0.30970 Eigenvalues --- 0.33440 0.34968 0.38458 0.38987 0.39796 Eigenvalues --- 0.39891 0.40139 0.40340 0.40579 0.40637 Eigenvalues --- 0.42324 0.43587 0.45103 0.47690 0.48721 Eigenvalues --- 0.66124 0.94450 0.95558 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D74 1 -0.67866 -0.48685 0.14856 0.13673 -0.13042 D30 D29 D4 R1 D35 1 0.12611 0.10518 -0.10278 0.10206 -0.10201 RFO step: Lambda0=1.802050028D-04 Lambda=-2.90591825D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07972724 RMS(Int)= 0.00416119 Iteration 2 RMS(Cart)= 0.00498272 RMS(Int)= 0.00118879 Iteration 3 RMS(Cart)= 0.00001725 RMS(Int)= 0.00118868 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00118868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64648 -0.00072 0.00000 -0.02492 -0.02624 2.62025 R2 2.63513 -0.00177 0.00000 0.00817 0.00682 2.64195 R3 2.07651 -0.00007 0.00000 0.00321 0.00321 2.07972 R4 2.80504 0.00470 0.00000 0.01876 0.01812 2.82316 R5 2.08287 0.00029 0.00000 0.00266 0.00266 2.08552 R6 4.06179 -0.00230 0.00000 0.13419 0.13352 4.19531 R7 2.64890 -0.00193 0.00000 -0.02980 -0.02973 2.61918 R8 2.81471 0.00010 0.00000 0.00003 0.00108 2.81579 R9 2.08363 -0.00034 0.00000 -0.00131 -0.00131 2.08232 R10 4.08728 -0.00340 0.00000 0.01809 0.01926 4.10654 R11 2.07742 0.00005 0.00000 0.00110 0.00110 2.07852 R12 2.12305 0.00008 0.00000 0.00280 0.00280 2.12585 R13 2.12796 0.00057 0.00000 0.00207 0.00207 2.13002 R14 2.87779 -0.00094 0.00000 -0.00603 -0.00559 2.87220 R15 2.12253 0.00077 0.00000 0.00553 0.00553 2.12805 R16 2.12566 0.00034 0.00000 0.00554 0.00554 2.13120 R17 2.06592 -0.00009 0.00000 -0.00339 -0.00339 2.06253 R18 2.67261 -0.00069 0.00000 -0.01614 -0.01495 2.65766 R19 2.81096 0.00043 0.00000 0.00741 0.00772 2.81869 R20 2.06514 -0.00031 0.00000 0.00052 0.00052 2.06566 R21 2.81333 -0.00088 0.00000 -0.00346 -0.00361 2.80972 R22 2.30759 -0.00185 0.00000 -0.00294 -0.00294 2.30465 R23 2.66816 -0.00153 0.00000 -0.02182 -0.02192 2.64624 R24 2.30679 0.00014 0.00000 -0.00027 -0.00027 2.30652 R25 2.66168 0.00008 0.00000 0.00275 0.00237 2.66405 A1 2.04847 0.00051 0.00000 0.03124 0.02916 2.07763 A2 2.11361 -0.00040 0.00000 -0.01479 -0.01390 2.09970 A3 2.10841 -0.00012 0.00000 -0.01768 -0.01658 2.09183 A4 2.07263 -0.00032 0.00000 0.03394 0.03284 2.10546 A5 2.11564 0.00011 0.00000 -0.02927 -0.03072 2.08491 A6 1.60583 0.00004 0.00000 0.02154 0.02305 1.62888 A7 2.02110 0.00013 0.00000 0.00434 0.00693 2.02803 A8 1.79335 -0.00037 0.00000 -0.10095 -0.10305 1.69030 A9 1.67684 0.00054 0.00000 0.05298 0.05497 1.73182 A10 2.09061 0.00060 0.00000 0.01141 0.01104 2.10166 A11 2.08351 0.00021 0.00000 0.04907 0.04769 2.13120 A12 1.63843 -0.00001 0.00000 -0.01545 -0.01451 1.62392 A13 2.03102 -0.00076 0.00000 -0.03966 -0.03919 1.99184 A14 1.72063 0.00008 0.00000 0.02127 0.01909 1.73972 A15 1.72470 -0.00016 0.00000 -0.05395 -0.05254 1.67215 A16 2.06695 0.00020 0.00000 -0.02022 -0.02098 2.04596 A17 2.10247 -0.00004 0.00000 0.00028 0.00037 2.10284 A18 2.10193 -0.00015 0.00000 0.01663 0.01703 2.11896 A19 1.92289 0.00063 0.00000 0.00795 0.01013 1.93303 A20 1.85905 0.00104 0.00000 0.02499 0.02621 1.88526 A21 1.98495 -0.00152 0.00000 -0.01171 -0.01738 1.96757 A22 1.86936 -0.00056 0.00000 -0.03142 -0.03228 1.83709 A23 1.92249 0.00039 0.00000 -0.00405 -0.00334 1.91915 A24 1.90041 0.00006 0.00000 0.01376 0.01647 1.91688 A25 1.97196 0.00061 0.00000 0.02259 0.01843 1.99040 A26 1.93174 -0.00086 0.00000 -0.03177 -0.03140 1.90034 A27 1.88371 0.00012 0.00000 -0.01131 -0.00976 1.87395 A28 1.90978 0.00061 0.00000 0.03650 0.03786 1.94764 A29 1.91730 -0.00080 0.00000 -0.03501 -0.03342 1.88388 A30 1.84489 0.00028 0.00000 0.01739 0.01686 1.86175 A31 1.55848 0.00018 0.00000 0.01805 0.02005 1.57852 A32 1.86491 0.00038 0.00000 0.01506 0.01270 1.87761 A33 1.77733 0.00006 0.00000 -0.06398 -0.06256 1.71477 A34 2.21325 -0.00072 0.00000 -0.04048 -0.03982 2.17343 A35 2.07537 0.00125 0.00000 0.07042 0.07062 2.14600 A36 1.86780 -0.00079 0.00000 -0.01427 -0.01522 1.85258 A37 1.88389 -0.00010 0.00000 -0.01728 -0.02004 1.86385 A38 1.57235 0.00045 0.00000 -0.00762 -0.00568 1.56667 A39 1.69997 0.00043 0.00000 0.05598 0.05704 1.75701 A40 2.19140 -0.00036 0.00000 0.01412 0.01474 2.20614 A41 1.86554 0.00041 0.00000 0.01062 0.01019 1.87573 A42 2.12040 -0.00044 0.00000 -0.03981 -0.04023 2.08017 A43 2.35292 0.00040 0.00000 0.00030 0.00014 2.35306 A44 1.90161 0.00072 0.00000 0.01436 0.01463 1.91624 A45 2.02864 -0.00112 0.00000 -0.01460 -0.01476 2.01388 A46 2.35215 -0.00008 0.00000 0.00513 0.00529 2.35744 A47 1.90378 0.00012 0.00000 -0.00266 -0.00311 1.90067 A48 2.02724 -0.00004 0.00000 -0.00239 -0.00222 2.02502 A49 1.88567 -0.00045 0.00000 -0.00714 -0.00758 1.87809 D1 -0.62458 -0.00015 0.00000 0.04309 0.04433 -0.58025 D2 2.93720 0.00005 0.00000 0.01728 0.01728 2.95447 D3 1.22080 -0.00063 0.00000 -0.05468 -0.05615 1.16465 D4 2.68631 -0.00003 0.00000 0.05276 0.05444 2.74075 D5 -0.03510 0.00017 0.00000 0.02696 0.02739 -0.00771 D6 -1.75149 -0.00050 0.00000 -0.04501 -0.04604 -1.79753 D7 -0.02948 0.00041 0.00000 0.05307 0.05397 0.02448 D8 -3.00707 0.00039 0.00000 0.07424 0.07516 -2.93191 D9 2.94334 0.00026 0.00000 0.04371 0.04415 2.98749 D10 -0.03424 0.00024 0.00000 0.06487 0.06535 0.03110 D11 2.84276 -0.00057 0.00000 -0.17491 -0.17616 2.66661 D12 -1.41870 -0.00033 0.00000 -0.19417 -0.19454 -1.61324 D13 0.67468 -0.00045 0.00000 -0.16708 -0.16672 0.50796 D14 -0.69674 -0.00076 0.00000 -0.15897 -0.15914 -0.85588 D15 1.32498 -0.00052 0.00000 -0.17823 -0.17752 1.14746 D16 -2.86482 -0.00064 0.00000 -0.15114 -0.14970 -3.01452 D17 1.10607 -0.00029 0.00000 -0.15136 -0.14978 0.95629 D18 3.12780 -0.00005 0.00000 -0.17062 -0.16816 2.95963 D19 -1.06201 -0.00017 0.00000 -0.14353 -0.14034 -1.20235 D20 -1.09471 0.00105 0.00000 0.10154 0.10090 -0.99381 D21 1.13435 0.00081 0.00000 0.10931 0.10965 1.24400 D22 -3.02304 0.00047 0.00000 0.07247 0.07299 -2.95005 D23 1.00134 0.00066 0.00000 0.12557 0.12375 1.12509 D24 -3.05278 0.00042 0.00000 0.13334 0.13250 -2.92029 D25 -0.92699 0.00008 0.00000 0.09649 0.09584 -0.83115 D26 3.06466 0.00087 0.00000 0.12232 0.12048 -3.09804 D27 -0.98946 0.00063 0.00000 0.13009 0.12923 -0.86023 D28 1.13633 0.00029 0.00000 0.09325 0.09257 1.22890 D29 0.61477 0.00006 0.00000 -0.04243 -0.04309 0.57168 D30 -2.69078 0.00010 0.00000 -0.06518 -0.06616 -2.75694 D31 -2.95571 0.00000 0.00000 0.00224 0.00377 -2.95194 D32 0.02193 0.00004 0.00000 -0.02050 -0.01930 0.00263 D33 -1.16879 -0.00015 0.00000 -0.06021 -0.05876 -1.22755 D34 1.80885 -0.00011 0.00000 -0.08295 -0.08183 1.72702 D35 -0.51371 0.00001 0.00000 -0.07938 -0.08038 -0.59409 D36 -2.66232 -0.00059 0.00000 -0.11961 -0.11937 -2.78169 D37 1.60976 -0.00053 0.00000 -0.11695 -0.11763 1.49213 D38 3.04428 -0.00016 0.00000 -0.14350 -0.14348 2.90080 D39 0.89567 -0.00075 0.00000 -0.18373 -0.18247 0.71320 D40 -1.11543 -0.00070 0.00000 -0.18107 -0.18073 -1.29617 D41 1.22300 0.00020 0.00000 -0.08187 -0.08298 1.14002 D42 -0.92561 -0.00040 0.00000 -0.12210 -0.12197 -1.04758 D43 -2.93672 -0.00034 0.00000 -0.11944 -0.12023 -3.05695 D44 -1.25967 0.00082 0.00000 0.12250 0.12268 -1.13699 D45 0.98288 0.00021 0.00000 0.08943 0.09074 1.07362 D46 2.93904 -0.00051 0.00000 0.05261 0.05301 2.99204 D47 2.91320 0.00019 0.00000 0.11054 0.11139 3.02459 D48 -1.12744 -0.00042 0.00000 0.07747 0.07945 -1.04799 D49 0.82872 -0.00114 0.00000 0.04066 0.04172 0.87043 D50 0.84405 0.00101 0.00000 0.16027 0.16070 1.00476 D51 3.08660 0.00039 0.00000 0.12720 0.12876 -3.06782 D52 -1.24043 -0.00032 0.00000 0.09039 0.09103 -1.14940 D53 -0.10736 0.00014 0.00000 0.16345 0.16385 0.05649 D54 2.05338 -0.00009 0.00000 0.16550 0.16544 2.21883 D55 -2.21179 0.00015 0.00000 0.18747 0.18768 -2.02411 D56 -2.27566 0.00013 0.00000 0.16481 0.16585 -2.10981 D57 -0.11491 -0.00010 0.00000 0.16685 0.16744 0.05253 D58 1.90310 0.00014 0.00000 0.18882 0.18968 2.09277 D59 1.96247 0.00054 0.00000 0.19704 0.19720 2.15967 D60 -2.15998 0.00031 0.00000 0.19909 0.19879 -1.96118 D61 -0.14197 0.00055 0.00000 0.22105 0.22103 0.07906 D62 0.05515 -0.00034 0.00000 -0.08846 -0.08801 -0.03286 D63 -1.75125 -0.00066 0.00000 -0.07141 -0.07128 -1.82253 D64 1.86809 0.00027 0.00000 -0.02810 -0.02786 1.84024 D65 1.83813 -0.00013 0.00000 -0.07092 -0.07037 1.76776 D66 0.03173 -0.00045 0.00000 -0.05386 -0.05364 -0.02190 D67 -2.63211 0.00048 0.00000 -0.01056 -0.01022 -2.64232 D68 -1.83799 -0.00023 0.00000 -0.01669 -0.01670 -1.85469 D69 2.63880 -0.00055 0.00000 0.00036 0.00003 2.63883 D70 -0.02504 0.00037 0.00000 0.04367 0.04346 0.01841 D71 1.21979 -0.00002 0.00000 -0.00919 -0.00925 1.21053 D72 -1.92871 -0.00024 0.00000 0.00319 0.00354 -1.92517 D73 -0.45252 -0.00059 0.00000 -0.01228 -0.01123 -0.46375 D74 2.68217 -0.00082 0.00000 0.00009 0.00157 2.68374 D75 -3.10942 0.00015 0.00000 -0.02408 -0.02451 -3.13393 D76 0.02527 -0.00008 0.00000 -0.01170 -0.01172 0.01355 D77 -1.17528 -0.00015 0.00000 -0.07513 -0.07608 -1.25135 D78 1.96041 -0.00038 0.00000 -0.05655 -0.05784 1.90257 D79 -3.11866 -0.00030 0.00000 -0.08036 -0.07978 3.08474 D80 0.01702 -0.00053 0.00000 -0.06178 -0.06154 -0.04452 D81 0.47702 0.00057 0.00000 -0.05636 -0.05699 0.42003 D82 -2.67048 0.00034 0.00000 -0.03778 -0.03875 -2.70923 D83 -0.01455 -0.00026 0.00000 -0.02728 -0.02682 -0.04137 D84 3.12158 -0.00044 0.00000 -0.01745 -0.01673 3.10485 D85 -0.00115 0.00049 0.00000 0.05458 0.05369 0.05255 D86 3.13577 0.00031 0.00000 0.06931 0.06806 -3.07936 Item Value Threshold Converged? Maximum Force 0.004696 0.000450 NO RMS Force 0.000742 0.000300 NO Maximum Displacement 0.378647 0.001800 NO RMS Displacement 0.080574 0.001200 NO Predicted change in Energy=-2.930529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.229402 2.789220 0.010317 2 6 0 -1.285072 2.934580 -0.994523 3 6 0 -1.490632 4.873666 0.880871 4 6 0 -2.332738 3.778514 0.992757 5 1 0 -2.768341 1.837472 0.132439 6 1 0 -2.925782 3.602025 1.902123 7 6 0 -0.923736 4.289670 -1.509369 8 1 0 0.126474 4.295946 -1.912519 9 1 0 -1.583093 4.513049 -2.395845 10 6 0 -1.083440 5.378223 -0.460724 11 1 0 -0.143560 5.988667 -0.350631 12 1 0 -1.888651 6.084759 -0.813333 13 1 0 -1.376324 5.609959 1.692675 14 1 0 -1.072730 2.085435 -1.666701 15 6 0 0.275716 3.713117 1.386292 16 1 0 -0.116221 3.537807 2.389736 17 6 0 0.425540 2.717963 0.403893 18 1 0 0.193561 1.655654 0.515948 19 6 0 1.305680 4.749688 1.087095 20 6 0 1.553236 3.124993 -0.475491 21 8 0 2.130622 2.625019 -1.427547 22 8 0 1.634761 5.807132 1.597840 23 8 0 2.030913 4.382292 -0.053072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386575 0.000000 3 C 2.376669 2.705440 0.000000 4 C 1.398059 2.399815 1.386008 0.000000 5 H 1.100542 2.161891 3.378041 2.167381 0.000000 6 H 2.173598 3.395286 2.172484 1.099907 2.504040 7 C 2.503109 1.493954 2.525008 2.916711 3.480140 8 H 3.393769 2.165294 3.278996 3.841366 4.313456 9 H 3.029672 2.131686 3.297796 3.547413 3.867266 10 C 2.870199 2.509380 1.490054 2.496483 3.965810 11 H 3.836337 3.323416 2.138791 3.388506 4.935104 12 H 3.413955 3.212595 2.120258 2.962760 4.439346 13 H 3.393322 3.793021 1.101917 2.181468 4.313201 14 H 2.155363 1.103612 3.799867 3.395122 2.484650 15 C 3.003749 2.951348 2.173087 2.638784 3.788993 16 H 3.269182 3.630882 2.439303 2.631053 3.875599 17 C 2.684901 2.220064 2.923402 3.013242 3.324128 18 H 2.722386 2.470532 3.650380 3.334077 2.992156 19 C 4.183263 3.786786 2.806646 3.766984 5.098040 20 C 3.828459 2.891651 3.763337 4.205192 4.550089 21 O 4.593933 3.456921 4.847544 5.206727 5.201310 22 O 5.153617 4.847404 3.339683 4.496939 6.106791 23 O 4.548865 3.738711 3.676272 4.527666 5.435380 6 7 8 9 10 6 H 0.000000 7 C 4.014888 0.000000 8 H 4.934500 1.124949 0.000000 9 H 4.594052 1.127160 1.789793 0.000000 10 C 3.483124 1.519904 2.177825 2.177814 0.000000 11 H 4.302526 2.199532 2.318990 2.903895 1.126116 12 H 3.822737 2.153572 2.910118 2.251218 1.127781 13 H 2.544894 3.493005 4.120978 4.238155 2.185546 14 H 4.297715 2.214859 2.526831 2.585620 3.506700 15 C 3.244690 3.186840 3.353224 4.289478 2.833964 16 H 2.852284 4.052209 4.375280 5.099471 3.528140 17 C 3.775926 2.819819 2.818730 3.885290 3.178297 18 H 3.929395 3.505467 3.587909 4.449690 4.054891 19 C 4.459448 3.453048 3.254857 4.531212 2.915253 20 C 5.093350 2.925879 2.339195 3.930779 3.468332 21 O 6.132574 3.479491 2.654016 4.277141 4.341091 22 O 5.074804 4.301551 4.108677 5.289495 3.436607 23 O 5.385205 3.295350 2.663060 4.308912 3.295035 11 12 13 14 15 11 H 0.000000 12 H 1.807946 0.000000 13 H 2.416243 2.601537 0.000000 14 H 4.222631 4.169959 4.878508 0.000000 15 C 2.893237 3.891982 2.533992 3.713276 0.000000 16 H 3.676557 4.459611 2.523404 4.413499 1.091444 17 C 3.404510 4.262914 3.642981 2.632919 1.406373 18 H 4.431660 5.071446 4.414267 2.559718 2.235487 19 C 2.387975 3.949404 2.880962 4.509819 1.491584 20 C 3.330966 4.552026 4.411159 3.065185 2.333277 21 O 4.200688 5.338690 5.562762 3.257270 3.541514 22 O 2.644223 4.278465 3.019024 5.642584 2.505325 23 O 2.719800 4.340434 4.020456 4.184728 2.366490 16 17 18 19 20 16 H 0.000000 17 C 2.215676 0.000000 18 H 2.673864 1.093101 0.000000 19 C 2.277571 2.317179 3.337074 0.000000 20 C 3.341710 1.486838 2.233970 2.267729 0.000000 21 O 4.522514 2.504020 2.910162 3.393843 1.220557 22 O 2.973696 3.525718 4.525739 1.219566 3.391049 23 O 3.360156 2.357123 3.336794 1.400330 1.409757 21 22 23 21 O 0.000000 22 O 4.418675 0.000000 23 O 2.233189 2.216442 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 2.334959 -0.699008 -0.633408 2 6 0 1.403689 -1.371000 0.143607 3 6 0 1.376885 1.334304 0.138792 4 6 0 2.319181 0.698804 -0.654452 5 1 0 2.961382 -1.250655 -1.350677 6 1 0 2.906111 1.252246 -1.402123 7 6 0 0.923388 -0.786537 1.431866 8 1 0 -0.113125 -1.151153 1.673130 9 1 0 1.577468 -1.182901 2.259854 10 6 0 0.952519 0.733086 1.434443 11 1 0 -0.044703 1.166181 1.727896 12 1 0 1.692589 1.064982 2.218045 13 1 0 1.173082 2.413970 0.055099 14 1 0 1.290377 -2.463072 0.031812 15 6 0 -0.278579 0.699975 -1.117938 16 1 0 0.106033 1.302057 -1.943056 17 6 0 -0.308484 -0.706005 -1.103363 18 1 0 0.023543 -1.370270 -1.905473 19 6 0 -1.397874 1.147761 -0.239593 20 6 0 -1.450557 -1.119347 -0.245748 21 8 0 -1.954901 -2.186020 0.066671 22 8 0 -1.839985 2.230997 0.104614 23 8 0 -2.058053 0.033326 0.292497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2270649 0.8774644 0.6750349 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7248054432 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.492323482552E-01 A.U. after 15 cycles Convg = 0.8000D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000387177 -0.007165538 -0.002537015 2 6 -0.002372820 0.002828974 -0.006246397 3 6 -0.001540151 0.007809795 0.000222337 4 6 0.001471939 0.002829229 0.002529093 5 1 -0.000035661 -0.000102467 0.000154068 6 1 -0.000361877 0.000565078 -0.000710600 7 6 0.001411036 -0.003844140 0.001535085 8 1 -0.000675619 -0.000570935 -0.000004102 9 1 -0.000846441 -0.000451830 0.001887144 10 6 -0.002537236 0.002184846 -0.000722923 11 1 -0.000766288 -0.001248628 -0.003436283 12 1 0.000813513 0.000891479 0.001519290 13 1 -0.002238665 -0.000731046 0.002113301 14 1 0.002038566 0.001364694 0.000659074 15 6 0.007344367 -0.007938248 -0.005899133 16 1 0.000188024 0.003683485 0.000875275 17 6 0.002895024 -0.003985825 0.005203457 18 1 -0.003264826 0.001110052 -0.001011504 19 6 -0.004205655 0.003742020 0.006943121 20 6 -0.000477359 -0.001012914 -0.003456797 21 8 -0.000496328 0.000028560 0.000323362 22 8 -0.000119667 0.003961044 0.004101907 23 8 0.003388947 -0.003947686 -0.004041760 ------------------------------------------------------------------- Cartesian Forces: Max 0.007938248 RMS 0.003096589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007118738 RMS 0.001558755 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08756 0.00179 0.00291 0.00626 0.00788 Eigenvalues --- 0.00940 0.01068 0.01171 0.01728 0.01819 Eigenvalues --- 0.02054 0.02525 0.02673 0.02842 0.03089 Eigenvalues --- 0.03256 0.03366 0.03441 0.03552 0.03719 Eigenvalues --- 0.03833 0.04043 0.04228 0.04457 0.04954 Eigenvalues --- 0.05521 0.06467 0.06659 0.07136 0.07895 Eigenvalues --- 0.08410 0.09512 0.09924 0.10140 0.11326 Eigenvalues --- 0.11454 0.13345 0.15080 0.15780 0.20003 Eigenvalues --- 0.20768 0.26148 0.27572 0.30288 0.30945 Eigenvalues --- 0.33456 0.35098 0.38470 0.39039 0.39802 Eigenvalues --- 0.39899 0.40140 0.40343 0.40589 0.40658 Eigenvalues --- 0.42369 0.43569 0.45174 0.47727 0.48871 Eigenvalues --- 0.66132 0.94503 0.95583 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D74 1 0.67706 0.47881 -0.14575 -0.13984 0.13639 D30 D4 D29 R1 D81 1 -0.12902 0.11071 -0.11013 -0.10632 -0.10291 RFO step: Lambda0=4.226524116D-04 Lambda=-2.91220428D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02829351 RMS(Int)= 0.00055615 Iteration 2 RMS(Cart)= 0.00060554 RMS(Int)= 0.00018432 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00018432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62025 -0.00022 0.00000 0.00958 0.00955 2.62980 R2 2.64195 0.00493 0.00000 0.00282 0.00269 2.64464 R3 2.07972 0.00012 0.00000 -0.00147 -0.00147 2.07825 R4 2.82316 -0.00346 0.00000 -0.01163 -0.01171 2.81145 R5 2.08552 -0.00106 0.00000 -0.00232 -0.00232 2.08321 R6 4.19531 0.00233 0.00000 -0.08077 -0.08105 4.11426 R7 2.61918 0.00051 0.00000 0.01125 0.01116 2.63034 R8 2.81579 0.00196 0.00000 -0.00024 -0.00013 2.81567 R9 2.08232 0.00084 0.00000 0.00062 0.00062 2.08294 R10 4.10654 0.00587 0.00000 -0.00818 -0.00783 4.09871 R11 2.07852 -0.00048 0.00000 -0.00063 -0.00063 2.07789 R12 2.12585 -0.00063 0.00000 -0.00185 -0.00185 2.12399 R13 2.13002 -0.00108 0.00000 -0.00167 -0.00167 2.12836 R14 2.87220 0.00234 0.00000 0.00854 0.00857 2.88078 R15 2.12805 -0.00165 0.00000 -0.00392 -0.00392 2.12413 R16 2.13120 -0.00050 0.00000 -0.00275 -0.00275 2.12845 R17 2.06253 0.00015 0.00000 0.00138 0.00138 2.06391 R18 2.65766 0.00167 0.00000 0.00216 0.00234 2.66000 R19 2.81869 -0.00052 0.00000 -0.00741 -0.00736 2.81132 R20 2.06566 -0.00049 0.00000 -0.00135 -0.00135 2.06431 R21 2.80972 0.00095 0.00000 0.00325 0.00326 2.81297 R22 2.30465 0.00512 0.00000 0.00175 0.00175 2.30639 R23 2.64624 0.00712 0.00000 0.02794 0.02788 2.67412 R24 2.30652 -0.00050 0.00000 -0.00020 -0.00020 2.30632 R25 2.66405 0.00170 0.00000 -0.00003 -0.00012 2.66394 A1 2.07763 -0.00145 0.00000 -0.01139 -0.01151 2.06611 A2 2.09970 0.00085 0.00000 0.00704 0.00709 2.10679 A3 2.09183 0.00066 0.00000 0.00540 0.00545 2.09728 A4 2.10546 -0.00028 0.00000 -0.01605 -0.01596 2.08950 A5 2.08491 0.00021 0.00000 0.01598 0.01582 2.10073 A6 1.62888 -0.00106 0.00000 -0.01032 -0.01012 1.61877 A7 2.02803 0.00012 0.00000 -0.00475 -0.00473 2.02331 A8 1.69030 0.00165 0.00000 0.02867 0.02837 1.71867 A9 1.73182 -0.00072 0.00000 -0.00569 -0.00539 1.72642 A10 2.10166 -0.00145 0.00000 -0.01686 -0.01676 2.08489 A11 2.13120 -0.00091 0.00000 -0.03231 -0.03203 2.09917 A12 1.62392 -0.00199 0.00000 -0.02345 -0.02328 1.60064 A13 1.99184 0.00230 0.00000 0.04126 0.04058 2.03242 A14 1.73972 0.00176 0.00000 0.01939 0.01897 1.75869 A15 1.67215 0.00048 0.00000 0.02593 0.02495 1.69711 A16 2.04596 0.00150 0.00000 0.01886 0.01867 2.06463 A17 2.10284 -0.00066 0.00000 -0.00618 -0.00611 2.09673 A18 2.11896 -0.00082 0.00000 -0.01187 -0.01177 2.10719 A19 1.93303 -0.00060 0.00000 -0.00968 -0.00949 1.92354 A20 1.88526 -0.00188 0.00000 -0.00772 -0.00772 1.87754 A21 1.96757 0.00291 0.00000 0.02186 0.02164 1.98921 A22 1.83709 0.00093 0.00000 0.01038 0.01029 1.84738 A23 1.91915 -0.00098 0.00000 -0.00530 -0.00533 1.91383 A24 1.91688 -0.00055 0.00000 -0.01055 -0.01030 1.90658 A25 1.99040 -0.00162 0.00000 -0.01142 -0.01150 1.97889 A26 1.90034 0.00287 0.00000 0.02895 0.02863 1.92897 A27 1.87395 -0.00042 0.00000 -0.00804 -0.00787 1.86608 A28 1.94764 -0.00201 0.00000 -0.03294 -0.03262 1.91502 A29 1.88388 0.00193 0.00000 0.02619 0.02620 1.91008 A30 1.86175 -0.00068 0.00000 -0.00149 -0.00133 1.86042 A31 1.57852 -0.00039 0.00000 -0.00585 -0.00598 1.57254 A32 1.87761 -0.00044 0.00000 0.00075 0.00078 1.87840 A33 1.71477 -0.00064 0.00000 0.00143 0.00127 1.71605 A34 2.17343 0.00087 0.00000 0.01984 0.01994 2.19337 A35 2.14600 -0.00353 0.00000 -0.04157 -0.04160 2.10440 A36 1.85258 0.00315 0.00000 0.02138 0.02135 1.87393 A37 1.86385 0.00072 0.00000 0.01271 0.01249 1.87634 A38 1.56667 -0.00170 0.00000 -0.02715 -0.02704 1.53963 A39 1.75701 0.00017 0.00000 0.01788 0.01801 1.77502 A40 2.20614 0.00089 0.00000 -0.00154 -0.00144 2.20470 A41 1.87573 -0.00066 0.00000 -0.01058 -0.01070 1.86503 A42 2.08017 0.00029 0.00000 0.01298 0.01303 2.09320 A43 2.35306 -0.00121 0.00000 -0.00093 -0.00090 2.35215 A44 1.91624 -0.00330 0.00000 -0.01858 -0.01864 1.89760 A45 2.01388 0.00451 0.00000 0.01951 0.01954 2.03342 A46 2.35744 -0.00031 0.00000 -0.00552 -0.00546 2.35198 A47 1.90067 -0.00007 0.00000 0.00447 0.00436 1.90503 A48 2.02502 0.00037 0.00000 0.00101 0.00106 2.02609 A49 1.87809 0.00092 0.00000 0.00503 0.00477 1.88286 D1 -0.58025 0.00018 0.00000 -0.00271 -0.00268 -0.58293 D2 2.95447 0.00000 0.00000 0.01224 0.01224 2.96671 D3 1.16465 0.00142 0.00000 0.02201 0.02177 1.18641 D4 2.74075 -0.00025 0.00000 -0.00990 -0.00979 2.73096 D5 -0.00771 -0.00043 0.00000 0.00505 0.00513 -0.00258 D6 -1.79753 0.00099 0.00000 0.01482 0.01466 -1.78287 D7 0.02448 -0.00042 0.00000 -0.01906 -0.01898 0.00550 D8 -2.93191 -0.00044 0.00000 -0.02266 -0.02254 -2.95444 D9 2.98749 0.00003 0.00000 -0.01172 -0.01173 2.97576 D10 0.03110 0.00000 0.00000 -0.01533 -0.01529 0.01581 D11 2.66661 0.00073 0.00000 0.02900 0.02885 2.69545 D12 -1.61324 0.00046 0.00000 0.03186 0.03178 -1.58146 D13 0.50796 0.00033 0.00000 0.02721 0.02719 0.53515 D14 -0.85588 0.00093 0.00000 0.01912 0.01918 -0.83670 D15 1.14746 0.00065 0.00000 0.02198 0.02211 1.16957 D16 -3.01452 0.00053 0.00000 0.01733 0.01752 -2.99700 D17 0.95629 0.00102 0.00000 0.02683 0.02703 0.98333 D18 2.95963 0.00075 0.00000 0.02969 0.02997 2.98960 D19 -1.20235 0.00062 0.00000 0.02504 0.02538 -1.17697 D20 -0.99381 -0.00133 0.00000 -0.00190 -0.00188 -0.99569 D21 1.24400 -0.00087 0.00000 -0.01093 -0.01090 1.23310 D22 -2.95005 -0.00092 0.00000 -0.00165 -0.00178 -2.95182 D23 1.12509 -0.00157 0.00000 -0.01598 -0.01601 1.10908 D24 -2.92029 -0.00110 0.00000 -0.02502 -0.02503 -2.94532 D25 -0.83115 -0.00115 0.00000 -0.01573 -0.01591 -0.84706 D26 -3.09804 -0.00119 0.00000 -0.01506 -0.01504 -3.11308 D27 -0.86023 -0.00073 0.00000 -0.02410 -0.02406 -0.88429 D28 1.22890 -0.00078 0.00000 -0.01482 -0.01494 1.21397 D29 0.57168 0.00045 0.00000 0.02427 0.02428 0.59596 D30 -2.75694 0.00049 0.00000 0.02860 0.02853 -2.72842 D31 -2.95194 0.00073 0.00000 0.00822 0.00862 -2.94332 D32 0.00263 0.00077 0.00000 0.01255 0.01286 0.01549 D33 -1.22755 -0.00012 0.00000 0.01913 0.01912 -1.20843 D34 1.72702 -0.00007 0.00000 0.02345 0.02336 1.75038 D35 -0.59409 -0.00015 0.00000 0.00211 0.00201 -0.59208 D36 -2.78169 0.00143 0.00000 0.03111 0.03116 -2.75054 D37 1.49213 0.00099 0.00000 0.02242 0.02236 1.51449 D38 2.90080 0.00018 0.00000 0.03113 0.03158 2.93238 D39 0.71320 0.00176 0.00000 0.06013 0.06072 0.77392 D40 -1.29617 0.00132 0.00000 0.05144 0.05193 -1.24424 D41 1.14002 -0.00182 0.00000 -0.01827 -0.01855 1.12147 D42 -1.04758 -0.00024 0.00000 0.01073 0.01059 -1.03699 D43 -3.05695 -0.00068 0.00000 0.00204 0.00180 -3.05515 D44 -1.13699 -0.00094 0.00000 -0.01900 -0.01898 -1.15597 D45 1.07362 -0.00026 0.00000 0.00022 0.00030 1.07392 D46 2.99204 0.00279 0.00000 0.02413 0.02417 3.01621 D47 3.02459 0.00073 0.00000 0.00055 0.00076 3.02535 D48 -1.04799 0.00140 0.00000 0.01977 0.02004 -1.02795 D49 0.87043 0.00445 0.00000 0.04368 0.04391 0.91435 D50 1.00476 -0.00210 0.00000 -0.05204 -0.05219 0.95256 D51 -3.06782 -0.00143 0.00000 -0.03282 -0.03291 -3.10073 D52 -1.14940 0.00162 0.00000 -0.00891 -0.00904 -1.15844 D53 0.05649 0.00042 0.00000 -0.01976 -0.01968 0.03681 D54 2.21883 0.00139 0.00000 -0.01623 -0.01595 2.20287 D55 -2.02411 0.00061 0.00000 -0.02068 -0.02060 -2.04471 D56 -2.10981 -0.00016 0.00000 -0.01894 -0.01892 -2.12873 D57 0.05253 0.00081 0.00000 -0.01542 -0.01519 0.03734 D58 2.09277 0.00003 0.00000 -0.01987 -0.01983 2.07294 D59 2.15967 -0.00041 0.00000 -0.02241 -0.02245 2.13722 D60 -1.96118 0.00056 0.00000 -0.01888 -0.01872 -1.97990 D61 0.07906 -0.00022 0.00000 -0.02334 -0.02336 0.05570 D62 -0.03286 -0.00012 0.00000 -0.01064 -0.01058 -0.04344 D63 -1.82253 0.00114 0.00000 0.01573 0.01579 -1.80674 D64 1.84024 0.00011 0.00000 0.01051 0.01051 1.85075 D65 1.76776 -0.00054 0.00000 -0.00806 -0.00804 1.75972 D66 -0.02190 0.00071 0.00000 0.01831 0.01832 -0.00358 D67 -2.64232 -0.00031 0.00000 0.01310 0.01305 -2.62927 D68 -1.85469 -0.00050 0.00000 -0.02111 -0.02101 -1.87569 D69 2.63883 0.00075 0.00000 0.00526 0.00536 2.64419 D70 0.01841 -0.00027 0.00000 0.00005 0.00009 0.01850 D71 1.21053 -0.00023 0.00000 -0.02697 -0.02701 1.18352 D72 -1.92517 -0.00044 0.00000 -0.02691 -0.02688 -1.95205 D73 -0.46375 0.00141 0.00000 -0.01198 -0.01211 -0.47585 D74 2.68374 0.00120 0.00000 -0.01193 -0.01198 2.67176 D75 -3.13393 -0.00010 0.00000 -0.01993 -0.01984 3.12942 D76 0.01355 -0.00031 0.00000 -0.01987 -0.01971 -0.00616 D77 -1.25135 0.00079 0.00000 0.03358 0.03334 -1.21801 D78 1.90257 0.00138 0.00000 0.03715 0.03697 1.93954 D79 3.08474 0.00014 0.00000 0.01570 0.01578 3.10052 D80 -0.04452 0.00074 0.00000 0.01927 0.01941 -0.02511 D81 0.42003 -0.00103 0.00000 0.01534 0.01537 0.43541 D82 -2.70923 -0.00044 0.00000 0.01891 0.01900 -2.69023 D83 -0.04137 0.00076 0.00000 0.03189 0.03173 -0.00964 D84 3.10485 0.00061 0.00000 0.03198 0.03188 3.13673 D85 0.05255 -0.00087 0.00000 -0.03111 -0.03132 0.02122 D86 -3.07936 -0.00040 0.00000 -0.02825 -0.02840 -3.10776 Item Value Threshold Converged? Maximum Force 0.007119 0.000450 NO RMS Force 0.001559 0.000300 NO Maximum Displacement 0.133428 0.001800 NO RMS Displacement 0.028191 0.001200 NO Predicted change in Energy=-1.333089D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.203243 2.777712 0.020153 2 6 0 -1.261678 2.927950 -0.993513 3 6 0 -1.474014 4.894490 0.874637 4 6 0 -2.310554 3.787328 0.983334 5 1 0 -2.732038 1.823411 0.158595 6 1 0 -2.912097 3.624328 1.889226 7 6 0 -0.947248 4.286256 -1.512708 8 1 0 0.090082 4.306209 -1.944972 9 1 0 -1.643396 4.490625 -2.374169 10 6 0 -1.092121 5.394484 -0.476001 11 1 0 -0.140060 5.989500 -0.421238 12 1 0 -1.899713 6.108976 -0.801437 13 1 0 -1.394703 5.614700 1.705271 14 1 0 -1.032575 2.088352 -1.670154 15 6 0 0.270507 3.706895 1.375207 16 1 0 -0.122877 3.549886 2.381908 17 6 0 0.410289 2.716433 0.384842 18 1 0 0.149956 1.660240 0.484786 19 6 0 1.312694 4.737965 1.122317 20 6 0 1.559646 3.120388 -0.470501 21 8 0 2.132545 2.627666 -1.428892 22 8 0 1.628119 5.789906 1.654789 23 8 0 2.069260 4.351151 -0.009249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391631 0.000000 3 C 2.396387 2.720727 0.000000 4 C 1.399485 2.397206 1.391913 0.000000 5 H 1.099764 2.170097 3.395125 2.171362 0.000000 6 H 2.170868 3.393967 2.170434 1.099574 2.504158 7 C 2.490560 1.487758 2.519296 2.887518 3.470495 8 H 3.384872 2.152237 3.277601 3.821945 4.307394 9 H 2.996712 2.119876 3.278192 3.494646 3.835892 10 C 2.885872 2.525937 1.489987 2.489415 3.980528 11 H 3.842803 3.310380 2.158187 3.396090 4.940735 12 H 3.444483 3.250063 2.113154 2.957067 4.469955 13 H 3.397332 3.810480 1.102245 2.167779 4.307499 14 H 2.168598 1.102386 3.813823 3.400110 2.510516 15 C 2.969678 2.926633 2.168941 2.611878 3.747390 16 H 3.240688 3.616233 2.430103 2.607359 3.838171 17 C 2.639564 2.177172 2.921375 2.984626 3.274583 18 H 2.646162 2.405238 3.640006 3.290466 2.904981 19 C 4.173628 3.792134 2.802068 3.748460 5.077720 20 C 3.810183 2.875837 3.762968 4.187707 4.527302 21 O 4.573981 3.435182 4.842728 5.186982 5.179876 22 O 5.140494 4.853372 3.321691 4.469263 6.081336 23 O 4.553115 3.753588 3.692054 4.526134 5.428638 6 7 8 9 10 6 H 0.000000 7 C 3.983959 0.000000 8 H 4.917226 1.123968 0.000000 9 H 4.531733 1.126279 1.795318 0.000000 10 C 3.469879 1.524441 2.177113 2.173455 0.000000 11 H 4.314680 2.178050 2.282148 2.884543 1.124039 12 H 3.799745 2.176099 2.918377 2.271177 1.126327 13 H 2.509562 3.510039 4.152229 4.238777 2.213142 14 H 4.308249 2.205187 2.500954 2.576753 3.515687 15 C 3.224902 3.187262 3.378656 4.281948 2.851611 16 H 2.833377 4.048440 4.397643 5.081067 3.536894 17 C 3.758416 2.812108 2.838653 3.870081 3.189082 18 H 3.899521 3.477039 3.592834 4.404636 4.050981 19 C 4.435898 3.500677 3.330083 4.585309 2.961211 20 C 5.081215 2.954651 2.395799 3.970010 3.493338 21 O 6.119776 3.499010 2.693604 4.315310 4.354510 22 O 5.035697 4.350462 4.186310 5.350088 3.477978 23 O 5.380185 3.371042 2.768788 4.404102 3.361656 11 12 13 14 15 11 H 0.000000 12 H 1.804219 0.000000 13 H 2.497327 2.604406 0.000000 14 H 4.192294 4.203810 4.894871 0.000000 15 C 2.933610 3.900978 2.553740 3.686722 0.000000 16 H 3.716133 4.454187 2.517705 4.402594 1.092177 17 C 3.415497 4.272320 3.660803 2.588310 1.407613 18 H 4.432549 5.064264 4.417388 2.495080 2.235213 19 C 2.461584 3.987488 2.904909 4.507618 1.487688 20 C 3.335151 4.583486 4.436638 3.037082 2.326480 21 O 4.181152 5.363985 5.584517 3.219790 3.534812 22 O 2.734261 4.310505 3.028316 5.642343 2.502042 23 O 2.781190 4.412512 4.066347 4.183329 2.359513 16 17 18 19 20 16 H 0.000000 17 C 2.228717 0.000000 18 H 2.691519 1.092386 0.000000 19 C 2.249215 2.333408 3.351238 0.000000 20 C 3.339400 1.488561 2.243174 2.283552 0.000000 21 O 4.523231 2.502734 2.920400 3.410892 1.220452 22 O 2.934686 3.541484 4.539605 1.220491 3.412898 23 O 3.341426 2.362159 3.341976 1.415083 1.409694 21 22 23 21 O 0.000000 22 O 4.445593 0.000000 23 O 2.233784 2.243579 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 2.309003 -0.686650 -0.681149 2 6 0 1.395885 -1.371566 0.114930 3 6 0 1.357873 1.348630 0.152912 4 6 0 2.287643 0.712575 -0.664636 5 1 0 2.917437 -1.221308 -1.425078 6 1 0 2.867567 1.282274 -1.405037 7 6 0 0.977908 -0.794782 1.421084 8 1 0 -0.040144 -1.176402 1.706110 9 1 0 1.683894 -1.185427 2.206885 10 6 0 0.982172 0.729276 1.454952 11 1 0 -0.021734 1.103962 1.794433 12 1 0 1.732479 1.085213 2.215847 13 1 0 1.182212 2.432462 0.055973 14 1 0 1.269857 -2.461378 0.006844 15 6 0 -0.287968 0.692135 -1.097899 16 1 0 0.080527 1.317254 -1.914164 17 6 0 -0.299666 -0.715348 -1.082802 18 1 0 0.052373 -1.373902 -1.880099 19 6 0 -1.410066 1.154816 -0.237646 20 6 0 -1.448657 -1.128401 -0.231322 21 8 0 -1.938104 -2.198868 0.091237 22 8 0 -1.839995 2.245631 0.101299 23 8 0 -2.085554 0.022379 0.275932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2177042 0.8790331 0.6732190 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2764338086 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.501094015367E-01 A.U. after 15 cycles Convg = 0.3511D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000946995 -0.000074931 0.001152862 2 6 -0.001951227 0.001571001 -0.000523849 3 6 -0.001359962 0.000386468 -0.000458598 4 6 -0.000460369 -0.002198736 -0.000318338 5 1 -0.000072042 0.000113941 0.000010006 6 1 -0.000483861 0.000167359 -0.000146629 7 6 0.000707044 0.002927624 -0.001323842 8 1 0.000328164 -0.000201810 -0.000284434 9 1 -0.000555530 0.000056292 0.000510919 10 6 0.000238409 -0.001736603 0.000065319 11 1 -0.000222998 -0.000144390 0.000568566 12 1 0.000506290 -0.000113154 -0.000545641 13 1 0.000251542 0.000691529 -0.000613953 14 1 0.000947199 0.000096872 0.000583856 15 6 0.001102007 -0.000350378 0.000779894 16 1 -0.000317183 0.000543220 0.000471198 17 6 0.002767559 -0.001460641 0.001206478 18 1 -0.000176109 -0.000235592 0.000516784 19 6 0.001431665 -0.001500318 -0.003671010 20 6 -0.000139260 0.000848215 -0.000040388 21 8 -0.000131354 0.000192427 -0.000352004 22 8 0.000670036 -0.001410563 -0.001285736 23 8 -0.002133025 0.001832169 0.003698538 ------------------------------------------------------------------- Cartesian Forces: Max 0.003698538 RMS 0.001159757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004482012 RMS 0.000638031 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08368 -0.00151 -0.00070 0.00563 0.00839 Eigenvalues --- 0.00948 0.01055 0.01215 0.01710 0.01846 Eigenvalues --- 0.02058 0.02530 0.02657 0.02867 0.03023 Eigenvalues --- 0.03273 0.03390 0.03420 0.03575 0.03741 Eigenvalues --- 0.03808 0.04044 0.04276 0.04461 0.04921 Eigenvalues --- 0.05921 0.06516 0.06664 0.07114 0.07963 Eigenvalues --- 0.08462 0.09528 0.09960 0.10180 0.11446 Eigenvalues --- 0.12454 0.13461 0.15152 0.15961 0.20476 Eigenvalues --- 0.20995 0.26264 0.27824 0.30418 0.31168 Eigenvalues --- 0.33488 0.35085 0.38517 0.39037 0.39876 Eigenvalues --- 0.39903 0.40144 0.40405 0.40592 0.40663 Eigenvalues --- 0.42371 0.43632 0.45180 0.47797 0.48984 Eigenvalues --- 0.66097 0.94579 0.95670 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D74 1 0.67932 0.46601 -0.14623 -0.14382 0.13093 D30 D4 R1 D29 D81 1 -0.12417 0.11085 -0.10911 -0.10876 -0.10790 RFO step: Lambda0=3.509419293D-05 Lambda=-2.08621137D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07185984 RMS(Int)= 0.00560958 Iteration 2 RMS(Cart)= 0.00562470 RMS(Int)= 0.00087733 Iteration 3 RMS(Cart)= 0.00004054 RMS(Int)= 0.00087644 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00087644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62980 0.00125 0.00000 0.00667 0.00654 2.63634 R2 2.64464 -0.00113 0.00000 -0.01217 -0.01170 2.63294 R3 2.07825 -0.00006 0.00000 -0.00122 -0.00122 2.07703 R4 2.81145 0.00119 0.00000 0.03072 0.03042 2.84187 R5 2.08321 -0.00024 0.00000 -0.00304 -0.00304 2.08017 R6 4.11426 0.00169 0.00000 0.03156 0.03082 4.14508 R7 2.63034 0.00136 0.00000 0.00393 0.00448 2.63481 R8 2.81567 -0.00035 0.00000 -0.00211 -0.00132 2.81435 R9 2.08294 0.00001 0.00000 0.00134 0.00134 2.08428 R10 4.09871 0.00171 0.00000 0.00030 0.00038 4.09908 R11 2.07789 0.00012 0.00000 -0.00040 -0.00040 2.07749 R12 2.12399 0.00041 0.00000 -0.00721 -0.00721 2.11678 R13 2.12836 -0.00004 0.00000 0.00134 0.00134 2.12970 R14 2.88078 -0.00197 0.00000 -0.01269 -0.01197 2.86881 R15 2.12413 -0.00024 0.00000 -0.00033 -0.00033 2.12380 R16 2.12845 -0.00028 0.00000 0.00054 0.00054 2.12899 R17 2.06391 0.00047 0.00000 0.00230 0.00230 2.06622 R18 2.66000 -0.00041 0.00000 0.00915 0.00860 2.66861 R19 2.81132 -0.00008 0.00000 0.00942 0.00946 2.82078 R20 2.06431 0.00032 0.00000 -0.00129 -0.00129 2.06302 R21 2.81297 -0.00007 0.00000 -0.00328 -0.00302 2.80995 R22 2.30639 -0.00160 0.00000 -0.00061 -0.00061 2.30579 R23 2.67412 -0.00448 0.00000 -0.02970 -0.03019 2.64393 R24 2.30632 0.00014 0.00000 0.00119 0.00119 2.30751 R25 2.66394 -0.00041 0.00000 0.00027 -0.00013 2.66381 A1 2.06611 -0.00012 0.00000 -0.00721 -0.00838 2.05773 A2 2.10679 0.00018 0.00000 0.00328 0.00346 2.11025 A3 2.09728 -0.00004 0.00000 0.01023 0.01045 2.10773 A4 2.08950 0.00061 0.00000 -0.01722 -0.02021 2.06930 A5 2.10073 -0.00023 0.00000 0.01798 0.01655 2.11728 A6 1.61877 0.00036 0.00000 0.00554 0.00680 1.62557 A7 2.02331 -0.00030 0.00000 0.01705 0.02041 2.04372 A8 1.71867 0.00002 0.00000 0.07046 0.07068 1.78935 A9 1.72642 -0.00058 0.00000 -0.12163 -0.12197 1.60445 A10 2.08489 0.00027 0.00000 0.00219 0.00086 2.08575 A11 2.09917 0.00044 0.00000 0.01290 0.01285 2.11202 A12 1.60064 0.00053 0.00000 0.01597 0.01661 1.61725 A13 2.03242 -0.00074 0.00000 -0.02579 -0.02483 2.00759 A14 1.75869 -0.00053 0.00000 0.01820 0.01804 1.77674 A15 1.69711 0.00013 0.00000 -0.00492 -0.00557 1.69154 A16 2.06463 -0.00063 0.00000 -0.01015 -0.01093 2.05370 A17 2.09673 0.00031 0.00000 0.01421 0.01378 2.11050 A18 2.10719 0.00037 0.00000 0.00568 0.00528 2.11246 A19 1.92354 0.00005 0.00000 0.01499 0.01683 1.94037 A20 1.87754 0.00043 0.00000 -0.01596 -0.01632 1.86122 A21 1.98921 -0.00105 0.00000 -0.03063 -0.03430 1.95491 A22 1.84738 0.00002 0.00000 0.01389 0.01356 1.86094 A23 1.91383 0.00059 0.00000 0.03242 0.03419 1.94801 A24 1.90658 0.00002 0.00000 -0.01286 -0.01346 1.89312 A25 1.97889 0.00105 0.00000 0.01515 0.01246 1.99136 A26 1.92897 -0.00072 0.00000 -0.00881 -0.00867 1.92030 A27 1.86608 0.00013 0.00000 0.01069 0.01201 1.87809 A28 1.91502 0.00007 0.00000 0.01491 0.01678 1.93180 A29 1.91008 -0.00073 0.00000 -0.01575 -0.01614 1.89393 A30 1.86042 0.00013 0.00000 -0.01885 -0.01917 1.84124 A31 1.57254 -0.00015 0.00000 0.05003 0.05029 1.62283 A32 1.87840 -0.00010 0.00000 -0.01175 -0.01205 1.86635 A33 1.71605 0.00045 0.00000 0.01625 0.01580 1.73185 A34 2.19337 0.00048 0.00000 0.00018 0.00025 2.19362 A35 2.10440 0.00046 0.00000 -0.00727 -0.00845 2.09596 A36 1.87393 -0.00098 0.00000 -0.02144 -0.02203 1.85189 A37 1.87634 -0.00045 0.00000 -0.00620 -0.00687 1.86947 A38 1.53963 0.00049 0.00000 -0.04343 -0.04272 1.49691 A39 1.77502 -0.00041 0.00000 -0.02172 -0.02121 1.75381 A40 2.20470 -0.00001 0.00000 0.03816 0.03826 2.24296 A41 1.86503 -0.00017 0.00000 0.00829 0.00742 1.87246 A42 2.09320 0.00037 0.00000 -0.00932 -0.01158 2.08162 A43 2.35215 0.00074 0.00000 -0.00094 -0.00105 2.35111 A44 1.89760 0.00126 0.00000 0.01796 0.01764 1.91525 A45 2.03342 -0.00199 0.00000 -0.01685 -0.01694 2.01648 A46 2.35198 0.00026 0.00000 0.00193 0.00183 2.35380 A47 1.90503 -0.00034 0.00000 -0.00273 -0.00255 1.90248 A48 2.02609 0.00008 0.00000 0.00086 0.00076 2.02685 A49 1.88286 0.00025 0.00000 -0.00142 -0.00222 1.88064 D1 -0.58293 -0.00001 0.00000 -0.06442 -0.06406 -0.64699 D2 2.96671 -0.00017 0.00000 -0.11805 -0.11850 2.84821 D3 1.18641 0.00033 0.00000 0.01799 0.01814 1.20455 D4 2.73096 -0.00015 0.00000 -0.10676 -0.10631 2.62466 D5 -0.00258 -0.00031 0.00000 -0.16039 -0.16075 -0.16333 D6 -1.78287 0.00018 0.00000 -0.02435 -0.02411 -1.80698 D7 0.00550 -0.00007 0.00000 -0.03556 -0.03546 -0.02996 D8 -2.95444 -0.00041 0.00000 -0.09593 -0.09587 -3.05031 D9 2.97576 0.00010 0.00000 0.00584 0.00602 2.98177 D10 0.01581 -0.00024 0.00000 -0.05452 -0.05439 -0.03858 D11 2.69545 0.00013 0.00000 0.18623 0.18592 2.88137 D12 -1.58146 0.00042 0.00000 0.20167 0.20159 -1.37987 D13 0.53515 0.00008 0.00000 0.15436 0.15347 0.68863 D14 -0.83670 0.00029 0.00000 0.23822 0.23771 -0.59899 D15 1.16957 0.00058 0.00000 0.25366 0.25338 1.42295 D16 -2.99700 0.00024 0.00000 0.20636 0.20526 -2.79174 D17 0.98333 -0.00044 0.00000 0.14159 0.14143 1.12476 D18 2.98960 -0.00015 0.00000 0.15703 0.15710 -3.13648 D19 -1.17697 -0.00049 0.00000 0.10972 0.10898 -1.06799 D20 -0.99569 -0.00052 0.00000 0.01773 0.01756 -0.97813 D21 1.23310 -0.00044 0.00000 0.04096 0.04178 1.27488 D22 -2.95182 0.00001 0.00000 0.01996 0.02051 -2.93131 D23 1.10908 0.00018 0.00000 0.01139 0.01027 1.11935 D24 -2.94532 0.00025 0.00000 0.03463 0.03450 -2.91082 D25 -0.84706 0.00070 0.00000 0.01362 0.01323 -0.83383 D26 -3.11308 -0.00028 0.00000 0.01659 0.01425 -3.09883 D27 -0.88429 -0.00020 0.00000 0.03983 0.03847 -0.84582 D28 1.21397 0.00025 0.00000 0.01882 0.01721 1.23117 D29 0.59596 -0.00026 0.00000 0.03806 0.03845 0.63441 D30 -2.72842 0.00008 0.00000 0.09971 0.09985 -2.62857 D31 -2.94332 -0.00052 0.00000 0.00176 0.00211 -2.94122 D32 0.01549 -0.00019 0.00000 0.06341 0.06351 0.07899 D33 -1.20843 0.00000 0.00000 0.00720 0.00745 -1.20098 D34 1.75038 0.00034 0.00000 0.06885 0.06885 1.81923 D35 -0.59208 0.00003 0.00000 0.05539 0.05682 -0.53526 D36 -2.75054 -0.00029 0.00000 0.03136 0.03208 -2.71846 D37 1.51449 -0.00015 0.00000 0.05228 0.05261 1.56710 D38 2.93238 0.00003 0.00000 0.08199 0.08305 3.01543 D39 0.77392 -0.00029 0.00000 0.05796 0.05830 0.83222 D40 -1.24424 -0.00015 0.00000 0.07888 0.07884 -1.16540 D41 1.12147 0.00041 0.00000 0.08572 0.08766 1.20913 D42 -1.03699 0.00009 0.00000 0.06169 0.06291 -0.97407 D43 -3.05515 0.00023 0.00000 0.08261 0.08345 -2.97170 D44 -1.15597 -0.00035 0.00000 0.01450 0.01503 -1.14094 D45 1.07392 0.00007 0.00000 0.03195 0.03293 1.10685 D46 3.01621 -0.00084 0.00000 0.01183 0.01180 3.02802 D47 3.02535 -0.00068 0.00000 0.00579 0.00698 3.03233 D48 -1.02795 -0.00025 0.00000 0.02323 0.02489 -1.00307 D49 0.91435 -0.00116 0.00000 0.00312 0.00376 0.91811 D50 0.95256 0.00019 0.00000 0.02969 0.03020 0.98276 D51 -3.10073 0.00062 0.00000 0.04713 0.04810 -3.05263 D52 -1.15844 -0.00029 0.00000 0.02702 0.02698 -1.13146 D53 0.03681 -0.00007 0.00000 -0.14224 -0.14162 -0.10481 D54 2.20287 -0.00019 0.00000 -0.13137 -0.13060 2.07228 D55 -2.04471 -0.00042 0.00000 -0.15467 -0.15358 -2.19829 D56 -2.12873 0.00017 0.00000 -0.16479 -0.16464 -2.29337 D57 0.03734 0.00005 0.00000 -0.15392 -0.15362 -0.11628 D58 2.07294 -0.00017 0.00000 -0.17722 -0.17660 1.89634 D59 2.13722 -0.00020 0.00000 -0.19229 -0.19253 1.94468 D60 -1.97990 -0.00032 0.00000 -0.18142 -0.18151 -2.16141 D61 0.05570 -0.00054 0.00000 -0.20472 -0.20450 -0.14880 D62 -0.04344 0.00039 0.00000 -0.02936 -0.02952 -0.07296 D63 -1.80674 0.00012 0.00000 0.01548 0.01617 -1.79058 D64 1.85075 -0.00034 0.00000 -0.05298 -0.05322 1.79753 D65 1.75972 0.00034 0.00000 0.02758 0.02774 1.78746 D66 -0.00358 0.00006 0.00000 0.07242 0.07343 0.06985 D67 -2.62927 -0.00039 0.00000 0.00396 0.00404 -2.62523 D68 -1.87569 0.00033 0.00000 -0.03402 -0.03356 -1.90925 D69 2.64419 0.00005 0.00000 0.01083 0.01213 2.65632 D70 0.01850 -0.00041 0.00000 -0.05763 -0.05726 -0.03876 D71 1.18352 0.00035 0.00000 0.11715 0.11743 1.30095 D72 -1.95205 0.00048 0.00000 0.07961 0.08044 -1.87162 D73 -0.47585 0.00016 0.00000 0.04979 0.05035 -0.42550 D74 2.67176 0.00029 0.00000 0.01225 0.01336 2.68512 D75 3.12942 0.00014 0.00000 0.10479 0.10423 -3.04954 D76 -0.00616 0.00027 0.00000 0.06725 0.06723 0.06108 D77 -1.21801 -0.00025 0.00000 0.02131 0.02049 -1.19752 D78 1.93954 -0.00032 0.00000 0.01683 0.01656 1.95610 D79 3.10052 0.00048 0.00000 0.03423 0.03427 3.13480 D80 -0.02511 0.00041 0.00000 0.02976 0.03034 0.00523 D81 0.43541 0.00018 0.00000 -0.04532 -0.04446 0.39095 D82 -2.69023 0.00011 0.00000 -0.04980 -0.04839 -2.73862 D83 -0.00964 -0.00002 0.00000 -0.04807 -0.04837 -0.05801 D84 3.13673 0.00008 0.00000 -0.07789 -0.07754 3.05919 D85 0.02122 -0.00024 0.00000 0.01229 0.01198 0.03320 D86 -3.10776 -0.00029 0.00000 0.00874 0.00885 -3.09890 Item Value Threshold Converged? Maximum Force 0.004482 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.396615 0.001800 NO RMS Displacement 0.073333 0.001200 NO Predicted change in Energy=-1.704054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.193890 2.769078 0.022386 2 6 0 -1.238450 2.920211 -0.982884 3 6 0 -1.460401 4.882998 0.848683 4 6 0 -2.322247 3.792551 0.959023 5 1 0 -2.738811 1.822548 0.145690 6 1 0 -2.997703 3.688824 1.820182 7 6 0 -1.016213 4.289494 -1.563620 8 1 0 -0.062612 4.330467 -2.149886 9 1 0 -1.853276 4.468935 -2.296581 10 6 0 -1.066578 5.372952 -0.501439 11 1 0 -0.084826 5.916768 -0.442237 12 1 0 -1.821361 6.147815 -0.816308 13 1 0 -1.381718 5.629170 1.657105 14 1 0 -0.893966 2.061004 -1.578539 15 6 0 0.269079 3.702064 1.413892 16 1 0 -0.109977 3.526063 2.424265 17 6 0 0.439716 2.718428 0.415114 18 1 0 0.176489 1.659571 0.451811 19 6 0 1.338379 4.717441 1.182072 20 6 0 1.566702 3.157807 -0.449698 21 8 0 2.128747 2.698537 -1.431643 22 8 0 1.714971 5.717299 1.771373 23 8 0 2.064727 4.384824 0.033468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395089 0.000000 3 C 2.385252 2.693776 0.000000 4 C 1.393291 2.388848 1.394284 0.000000 5 H 1.099119 2.174770 3.390410 2.171624 0.000000 6 H 2.173504 3.397487 2.175583 1.099362 2.520702 7 C 2.492791 1.503855 2.523639 2.883818 3.460478 8 H 3.420387 2.175617 3.354180 3.880802 4.326820 9 H 2.895365 2.121876 3.196636 3.358033 3.708399 10 C 2.885374 2.505447 1.489288 2.491449 3.977500 11 H 3.817325 3.256147 2.151130 3.388491 4.914461 12 H 3.501150 3.284047 2.121851 2.991648 4.524941 13 H 3.392941 3.785303 1.102955 2.178320 4.314678 14 H 2.180398 1.100778 3.765090 3.387841 2.536391 15 C 2.978753 2.937426 2.169140 2.632501 3.766739 16 H 3.268751 3.639941 2.479390 2.666849 3.873581 17 C 2.663208 2.193480 2.912694 3.012974 3.313340 18 H 2.652189 2.376892 3.636948 3.324236 2.935855 19 C 4.197370 3.815379 2.823425 3.782242 5.106660 20 C 3.809990 2.865243 3.718256 4.184652 4.546960 21 O 4.561180 3.404194 4.780558 5.169477 5.191190 22 O 5.199053 4.912467 3.410338 4.545734 6.135805 23 O 4.554841 3.753537 3.652298 4.522497 5.445349 6 7 8 9 10 6 H 0.000000 7 C 3.967018 0.000000 8 H 4.978746 1.120153 0.000000 9 H 4.343504 1.126989 1.801991 0.000000 10 C 3.457666 1.518106 2.193651 2.158396 0.000000 11 H 4.308958 2.184720 2.330861 2.943166 1.123867 12 H 3.792295 2.158726 2.859089 2.238496 1.126611 13 H 2.530403 3.507334 4.233185 4.147305 2.196422 14 H 4.315880 2.231891 2.483556 2.689609 3.486967 15 C 3.291977 3.295850 3.633927 4.342820 2.871296 16 H 2.954719 4.160206 4.644584 5.120007 3.589683 17 C 3.838194 2.916053 3.070868 3.959214 3.186768 18 H 4.008217 3.521505 3.736266 4.423362 4.030273 19 C 4.501872 3.642261 3.635171 4.727519 3.007943 20 C 5.125244 3.031994 2.630672 4.101985 3.441469 21 O 6.151059 3.526944 2.825087 4.442852 4.269412 22 O 5.130925 4.540944 4.523205 5.553292 3.608499 23 O 5.413406 3.471595 3.048862 4.559271 3.326800 11 12 13 14 15 11 H 0.000000 12 H 1.791331 0.000000 13 H 2.484326 2.565161 0.000000 14 H 4.100342 4.259471 4.841395 0.000000 15 C 2.911249 3.914771 2.549122 3.605606 0.000000 16 H 3.732684 4.505966 2.574668 4.333991 1.093395 17 C 3.352547 4.288306 3.651380 2.487080 1.412166 18 H 4.357904 5.073842 4.431529 2.330096 2.259634 19 C 2.470278 4.002930 2.907892 4.434072 1.492693 20 C 3.215504 4.533600 4.386278 2.920984 2.335167 21 O 4.029372 5.280105 5.518363 3.092704 3.544361 22 O 2.859918 4.403077 3.100050 5.603299 2.505906 23 O 2.682112 4.351085 4.007815 4.092991 2.365604 16 17 18 19 20 16 H 0.000000 17 C 2.234082 0.000000 18 H 2.730646 1.091702 0.000000 19 C 2.249480 2.322041 3.351692 0.000000 20 C 3.347615 1.486961 2.233858 2.268758 0.000000 21 O 4.534832 2.502745 2.904851 3.395903 1.221081 22 O 2.925443 3.529722 4.535782 1.220169 3.392070 23 O 3.344057 2.358642 3.341774 1.399109 1.409627 21 22 23 21 O 0.000000 22 O 4.420797 0.000000 23 O 2.234773 2.217686 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 2.332037 -0.522989 -0.759050 2 6 0 1.465229 -1.297398 0.012447 3 6 0 1.277293 1.382236 0.214119 4 6 0 2.248265 0.862771 -0.641098 5 1 0 2.971434 -0.984420 -1.524763 6 1 0 2.846402 1.521870 -1.286401 7 6 0 1.137941 -0.837634 1.406391 8 1 0 0.246253 -1.380438 1.812590 9 1 0 2.013535 -1.125258 2.055015 10 6 0 0.958031 0.667911 1.481317 11 1 0 -0.082564 0.927107 1.817554 12 1 0 1.641806 1.070553 2.281057 13 1 0 1.034038 2.458027 0.210892 14 1 0 1.283477 -2.357566 -0.221479 15 6 0 -0.345327 0.743593 -1.076000 16 1 0 -0.045717 1.418385 -1.882476 17 6 0 -0.302176 -0.667114 -1.123500 18 1 0 0.080386 -1.309099 -1.919311 19 6 0 -1.500875 1.093207 -0.198155 20 6 0 -1.386143 -1.172265 -0.239820 21 8 0 -1.793783 -2.278833 0.077002 22 8 0 -2.047921 2.134373 0.126693 23 8 0 -2.070134 -0.074674 0.320982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204334 0.8630175 0.6690904 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3123171387 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.477156392989E-01 A.U. after 16 cycles Convg = 0.3886D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000574146 -0.002532530 -0.004714111 2 6 0.004368291 0.006346509 -0.003646030 3 6 0.000722128 0.002861034 0.002478701 4 6 -0.003174005 0.002748271 0.000741351 5 1 0.001317995 -0.000758182 0.001172389 6 1 0.001926451 -0.001282190 0.001192905 7 6 -0.003416061 -0.012404940 0.006254411 8 1 0.001690606 -0.000519450 0.002244484 9 1 0.000931102 -0.000979724 -0.000895622 10 6 0.003586149 0.003980676 -0.000105663 11 1 0.001373740 -0.001262964 -0.000006146 12 1 -0.000823154 0.000065184 0.000982287 13 1 -0.000554712 -0.000955662 0.000623069 14 1 -0.003757717 0.000970000 -0.003504590 15 6 0.004915966 -0.003362366 -0.004560870 16 1 -0.002013497 0.001463934 -0.001456427 17 6 -0.003609111 0.003050360 -0.002083741 18 1 0.000443825 -0.000073995 0.004288884 19 6 -0.003936779 0.002772954 0.006647641 20 6 -0.000528312 -0.000742562 -0.002401157 21 8 -0.000966290 0.000713246 0.000728251 22 8 -0.001552839 0.003300756 0.002322104 23 8 0.003630369 -0.003398359 -0.006302120 ------------------------------------------------------------------- Cartesian Forces: Max 0.012404940 RMS 0.003167609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011440973 RMS 0.001785923 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08344 -0.00270 0.00017 0.00256 0.00764 Eigenvalues --- 0.00967 0.01054 0.01447 0.01717 0.01851 Eigenvalues --- 0.02057 0.02619 0.02654 0.02867 0.03029 Eigenvalues --- 0.03295 0.03375 0.03490 0.03666 0.03726 Eigenvalues --- 0.03805 0.04064 0.04277 0.04455 0.05016 Eigenvalues --- 0.05886 0.06516 0.06650 0.07154 0.07937 Eigenvalues --- 0.08480 0.09582 0.10108 0.10190 0.11453 Eigenvalues --- 0.12394 0.13348 0.15131 0.15828 0.20465 Eigenvalues --- 0.21178 0.26457 0.27894 0.30308 0.31101 Eigenvalues --- 0.33347 0.34938 0.38516 0.38991 0.39876 Eigenvalues --- 0.39904 0.40145 0.40402 0.40592 0.40663 Eigenvalues --- 0.42356 0.43628 0.45085 0.47738 0.48820 Eigenvalues --- 0.66033 0.94592 0.95671 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D74 1 -0.67724 -0.46699 0.14836 0.14270 -0.13274 D30 D4 D29 R1 D81 1 0.12520 -0.11246 0.10922 0.10914 0.10420 RFO step: Lambda0=3.698938780D-09 Lambda=-4.88749590D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10387896 RMS(Int)= 0.00417111 Iteration 2 RMS(Cart)= 0.00537851 RMS(Int)= 0.00151321 Iteration 3 RMS(Cart)= 0.00001027 RMS(Int)= 0.00151317 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00151317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63634 -0.00066 0.00000 0.00491 0.00488 2.64122 R2 2.63294 0.00436 0.00000 -0.00038 0.00043 2.63337 R3 2.07703 0.00013 0.00000 -0.00054 -0.00054 2.07649 R4 2.84187 -0.01144 0.00000 -0.04686 -0.04645 2.79543 R5 2.08017 -0.00004 0.00000 0.00309 0.00309 2.08326 R6 4.14508 -0.00084 0.00000 0.03176 0.03224 4.17732 R7 2.63481 0.00179 0.00000 0.02236 0.02313 2.65794 R8 2.81435 -0.00021 0.00000 0.00325 0.00213 2.81648 R9 2.08428 -0.00023 0.00000 -0.00132 -0.00132 2.08296 R10 4.09908 -0.00398 0.00000 -0.11531 -0.11567 3.98341 R11 2.07749 -0.00013 0.00000 -0.00059 -0.00059 2.07691 R12 2.11678 0.00025 0.00000 0.00744 0.00744 2.12422 R13 2.12970 -0.00027 0.00000 0.00019 0.00019 2.12989 R14 2.86881 0.00362 0.00000 0.01490 0.01406 2.88286 R15 2.12380 0.00059 0.00000 -0.00065 -0.00065 2.12315 R16 2.12899 0.00032 0.00000 -0.00220 -0.00220 2.12679 R17 2.06622 -0.00088 0.00000 0.00177 0.00177 2.06799 R18 2.66861 -0.00244 0.00000 -0.00647 -0.00647 2.66213 R19 2.82078 -0.00077 0.00000 -0.00789 -0.00787 2.81291 R20 2.06302 0.00011 0.00000 0.00205 0.00205 2.06507 R21 2.80995 0.00021 0.00000 -0.00439 -0.00437 2.80558 R22 2.30579 0.00335 0.00000 0.00142 0.00142 2.30721 R23 2.64393 0.00813 0.00000 0.02208 0.02203 2.66596 R24 2.30751 -0.00130 0.00000 -0.00132 -0.00132 2.30619 R25 2.66381 0.00100 0.00000 0.00473 0.00467 2.66848 A1 2.05773 -0.00023 0.00000 -0.00376 -0.00531 2.05242 A2 2.11025 0.00007 0.00000 0.00247 0.00311 2.11336 A3 2.10773 0.00007 0.00000 -0.00120 -0.00066 2.10707 A4 2.06930 0.00069 0.00000 0.01009 0.01057 2.07986 A5 2.11728 -0.00029 0.00000 0.00573 0.00675 2.12403 A6 1.62557 0.00156 0.00000 -0.03732 -0.03901 1.58656 A7 2.04372 -0.00043 0.00000 -0.01767 -0.01893 2.02479 A8 1.78935 -0.00417 0.00000 -0.00938 -0.01044 1.77891 A9 1.60445 0.00257 0.00000 0.05300 0.05548 1.65993 A10 2.08575 -0.00034 0.00000 0.00292 0.00433 2.09008 A11 2.11202 -0.00050 0.00000 -0.02578 -0.02667 2.08536 A12 1.61725 0.00199 0.00000 0.04771 0.04558 1.66283 A13 2.00759 0.00149 0.00000 0.01858 0.01841 2.02600 A14 1.77674 -0.00396 0.00000 -0.06536 -0.06621 1.71053 A15 1.69154 0.00019 0.00000 0.02397 0.02723 1.71877 A16 2.05370 -0.00029 0.00000 0.01180 0.01091 2.06461 A17 2.11050 0.00002 0.00000 -0.00610 -0.00594 2.10456 A18 2.11246 0.00015 0.00000 -0.00773 -0.00730 2.10517 A19 1.94037 -0.00190 0.00000 -0.01781 -0.01767 1.92270 A20 1.86122 -0.00142 0.00000 -0.00778 -0.00790 1.85333 A21 1.95491 0.00411 0.00000 0.03278 0.03296 1.98786 A22 1.86094 0.00104 0.00000 0.01542 0.01534 1.87628 A23 1.94801 -0.00141 0.00000 -0.01900 -0.01998 1.92803 A24 1.89312 -0.00055 0.00000 -0.00356 -0.00249 1.89063 A25 1.99136 -0.00239 0.00000 -0.01973 -0.02078 1.97058 A26 1.92030 0.00064 0.00000 0.00671 0.00688 1.92718 A27 1.87809 0.00021 0.00000 0.00776 0.00804 1.88612 A28 1.93180 0.00063 0.00000 -0.00840 -0.00913 1.92267 A29 1.89393 0.00085 0.00000 0.00981 0.01120 1.90513 A30 1.84124 0.00025 0.00000 0.00651 0.00632 1.84756 A31 1.62283 -0.00032 0.00000 -0.07409 -0.07205 1.55078 A32 1.86635 0.00099 0.00000 0.04283 0.03590 1.90225 A33 1.73185 -0.00303 0.00000 0.03346 0.03564 1.76749 A34 2.19362 -0.00084 0.00000 0.02066 0.02147 2.21509 A35 2.09596 -0.00073 0.00000 -0.03462 -0.03500 2.06096 A36 1.85189 0.00271 0.00000 0.01637 0.01652 1.86842 A37 1.86947 0.00092 0.00000 -0.01717 -0.02328 1.84618 A38 1.49691 0.00126 0.00000 0.09326 0.09853 1.59544 A39 1.75381 -0.00214 0.00000 -0.09798 -0.09710 1.65671 A40 2.24296 -0.00202 0.00000 -0.06226 -0.06408 2.17888 A41 1.87246 0.00076 0.00000 -0.00206 -0.00221 1.87024 A42 2.08162 0.00111 0.00000 0.06940 0.07184 2.15345 A43 2.35111 -0.00112 0.00000 0.00307 0.00306 2.35417 A44 1.91525 -0.00291 0.00000 -0.01615 -0.01624 1.89900 A45 2.01648 0.00404 0.00000 0.01341 0.01344 2.02992 A46 2.35380 0.00003 0.00000 0.00236 0.00233 2.35614 A47 1.90248 -0.00015 0.00000 -0.00165 -0.00171 1.90077 A48 2.02685 0.00012 0.00000 -0.00055 -0.00058 2.02627 A49 1.88064 -0.00039 0.00000 0.00460 0.00451 1.88515 D1 -0.64699 0.00132 0.00000 0.03477 0.03441 -0.61258 D2 2.84821 0.00149 0.00000 0.04425 0.04341 2.89162 D3 1.20455 -0.00246 0.00000 0.00433 0.00164 1.20620 D4 2.62466 0.00213 0.00000 0.05648 0.05725 2.68191 D5 -0.16333 0.00230 0.00000 0.06595 0.06625 -0.09708 D6 -1.80698 -0.00165 0.00000 0.02604 0.02448 -1.78250 D7 -0.02996 -0.00007 0.00000 -0.00241 -0.00219 -0.03215 D8 -3.05031 0.00106 0.00000 0.01688 0.01823 -3.03208 D9 2.98177 -0.00089 0.00000 -0.02380 -0.02465 2.95712 D10 -0.03858 0.00025 0.00000 -0.00451 -0.00422 -0.04280 D11 2.88137 -0.00086 0.00000 -0.04653 -0.04731 2.83407 D12 -1.37987 -0.00142 0.00000 -0.04189 -0.04262 -1.42249 D13 0.68863 -0.00068 0.00000 -0.03271 -0.03201 0.65661 D14 -0.59899 -0.00101 0.00000 -0.05116 -0.05101 -0.65000 D15 1.42295 -0.00157 0.00000 -0.04652 -0.04632 1.37663 D16 -2.79174 -0.00083 0.00000 -0.03734 -0.03571 -2.82745 D17 1.12476 -0.00045 0.00000 -0.00004 0.00178 1.12654 D18 -3.13648 -0.00101 0.00000 0.00460 0.00646 -3.13002 D19 -1.06799 -0.00027 0.00000 0.01379 0.01707 -1.05092 D20 -0.97813 0.00011 0.00000 -0.15956 -0.15722 -1.13535 D21 1.27488 -0.00145 0.00000 -0.19667 -0.19492 1.07996 D22 -2.93131 -0.00014 0.00000 -0.11194 -0.11327 -3.04458 D23 1.11935 0.00048 0.00000 -0.16163 -0.15857 0.96078 D24 -2.91082 -0.00108 0.00000 -0.19874 -0.19628 -3.10710 D25 -0.83383 0.00023 0.00000 -0.11401 -0.11463 -0.94845 D26 -3.09883 0.00007 0.00000 -0.16709 -0.16475 3.01961 D27 -0.84582 -0.00149 0.00000 -0.20421 -0.20245 -1.04827 D28 1.23117 -0.00018 0.00000 -0.11947 -0.12080 1.11037 D29 0.63441 -0.00183 0.00000 -0.02322 -0.02257 0.61184 D30 -2.62857 -0.00298 0.00000 -0.04241 -0.04290 -2.67147 D31 -2.94122 0.00028 0.00000 -0.02993 -0.02820 -2.96941 D32 0.07899 -0.00087 0.00000 -0.04912 -0.04853 0.03046 D33 -1.20098 0.00166 0.00000 0.02387 0.02650 -1.17448 D34 1.81923 0.00051 0.00000 0.00467 0.00617 1.82539 D35 -0.53526 0.00118 0.00000 0.01831 0.01784 -0.51742 D36 -2.71846 0.00164 0.00000 0.03911 0.04001 -2.67845 D37 1.56710 0.00090 0.00000 0.02373 0.02442 1.59152 D38 3.01543 -0.00036 0.00000 0.03508 0.03397 3.04939 D39 0.83222 0.00010 0.00000 0.05587 0.05615 0.88837 D40 -1.16540 -0.00064 0.00000 0.04050 0.04055 -1.12485 D41 1.20913 0.00104 0.00000 0.03607 0.03266 1.24179 D42 -0.97407 0.00150 0.00000 0.05687 0.05484 -0.91924 D43 -2.97170 0.00075 0.00000 0.04149 0.03924 -2.93246 D44 -1.14094 -0.00038 0.00000 -0.17529 -0.17595 -1.31690 D45 1.10685 -0.00113 0.00000 -0.17146 -0.17339 0.93346 D46 3.02802 0.00093 0.00000 -0.12872 -0.12878 2.89924 D47 3.03233 0.00014 0.00000 -0.17955 -0.17931 2.85302 D48 -1.00307 -0.00061 0.00000 -0.17572 -0.17675 -1.17981 D49 0.91811 0.00144 0.00000 -0.13298 -0.13213 0.78597 D50 0.98276 -0.00052 0.00000 -0.19020 -0.18965 0.79312 D51 -3.05263 -0.00127 0.00000 -0.18637 -0.18709 3.04347 D52 -1.13146 0.00079 0.00000 -0.14363 -0.14247 -1.27393 D53 -0.10481 -0.00006 0.00000 0.01192 0.01169 -0.09312 D54 2.07228 -0.00053 0.00000 -0.00105 -0.00189 2.07039 D55 -2.19829 0.00061 0.00000 0.00782 0.00709 -2.19120 D56 -2.29337 0.00037 0.00000 0.02498 0.02564 -2.26772 D57 -0.11628 -0.00010 0.00000 0.01201 0.01206 -0.10421 D58 1.89634 0.00104 0.00000 0.02088 0.02104 1.91738 D59 1.94468 0.00026 0.00000 0.01935 0.01996 1.96465 D60 -2.16141 -0.00021 0.00000 0.00638 0.00639 -2.15503 D61 -0.14880 0.00093 0.00000 0.01524 0.01536 -0.13343 D62 -0.07296 0.00010 0.00000 0.17717 0.17900 0.10603 D63 -1.79058 -0.00152 0.00000 0.09274 0.09591 -1.69466 D64 1.79753 -0.00162 0.00000 0.05858 0.06085 1.85838 D65 1.78746 0.00005 0.00000 0.12477 0.12356 1.91102 D66 0.06985 -0.00157 0.00000 0.04034 0.04048 0.11033 D67 -2.62523 -0.00166 0.00000 0.00619 0.00542 -2.61981 D68 -1.90925 0.00202 0.00000 0.11711 0.11692 -1.79233 D69 2.65632 0.00040 0.00000 0.03268 0.03384 2.69016 D70 -0.03876 0.00031 0.00000 -0.00147 -0.00122 -0.03998 D71 1.30095 -0.00170 0.00000 -0.09028 -0.08709 1.21386 D72 -1.87162 -0.00116 0.00000 -0.07588 -0.07200 -1.94361 D73 -0.42550 0.00071 0.00000 -0.01423 -0.01472 -0.44022 D74 2.68512 0.00126 0.00000 0.00017 0.00037 2.68549 D75 -3.04954 -0.00099 0.00000 -0.02707 -0.02851 -3.07805 D76 0.06108 -0.00045 0.00000 -0.01267 -0.01342 0.04766 D77 -1.19752 0.00023 0.00000 -0.02887 -0.03091 -1.22843 D78 1.95610 0.00007 0.00000 -0.04555 -0.04806 1.90804 D79 3.13480 -0.00015 0.00000 0.03069 0.03162 -3.11676 D80 0.00523 -0.00031 0.00000 0.01401 0.01448 0.01971 D81 0.39095 0.00070 0.00000 0.03787 0.03789 0.42884 D82 -2.73862 0.00055 0.00000 0.02119 0.02075 -2.71787 D83 -0.05801 0.00033 0.00000 0.02178 0.02280 -0.03521 D84 3.05919 0.00068 0.00000 0.03303 0.03464 3.09383 D85 0.03320 0.00001 0.00000 -0.02183 -0.02287 0.01033 D86 -3.09890 -0.00011 0.00000 -0.03502 -0.03639 -3.13529 Item Value Threshold Converged? Maximum Force 0.011441 0.000450 NO RMS Force 0.001786 0.000300 NO Maximum Displacement 0.499690 0.001800 NO RMS Displacement 0.103978 0.001200 NO Predicted change in Energy=-4.144427D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.174869 2.738682 -0.038303 2 6 0 -1.201740 2.952000 -1.018613 3 6 0 -1.486734 4.842478 0.899116 4 6 0 -2.335137 3.721274 0.936745 5 1 0 -2.690411 1.772188 0.048536 6 1 0 -3.011619 3.559532 1.787701 7 6 0 -0.956292 4.327842 -1.503454 8 1 0 0.037084 4.382830 -2.026677 9 1 0 -1.755304 4.538068 -2.270079 10 6 0 -1.045023 5.392021 -0.413987 11 1 0 -0.058755 5.919292 -0.306471 12 1 0 -1.783137 6.181435 -0.728064 13 1 0 -1.482282 5.548053 1.745939 14 1 0 -0.853785 2.138406 -1.676116 15 6 0 0.267069 3.774405 1.375303 16 1 0 -0.073632 3.721243 2.413887 17 6 0 0.408220 2.700076 0.475058 18 1 0 0.097516 1.671916 0.676386 19 6 0 1.317316 4.772001 1.032526 20 6 0 1.505933 3.053531 -0.459967 21 8 0 2.023293 2.516164 -1.425842 22 8 0 1.682589 5.836027 1.506949 23 8 0 2.026479 4.315387 -0.098340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397674 0.000000 3 C 2.403797 2.707916 0.000000 4 C 1.393517 2.387425 1.406521 0.000000 5 H 1.098833 2.178740 3.405730 2.171191 0.000000 6 H 2.169847 3.394136 2.181928 1.099052 2.514452 7 C 2.481336 1.479276 2.513675 2.867701 3.456474 8 H 3.398469 2.144330 3.330700 3.853175 4.308270 9 H 2.897352 2.094806 3.195088 3.359625 3.728337 10 C 2.908247 2.518697 1.490418 2.506046 4.003051 11 H 3.829639 3.258586 2.156871 3.399821 4.924440 12 H 3.532956 3.294191 2.127998 3.021372 4.568120 13 H 3.399377 3.802755 1.102255 2.172390 4.312529 14 H 2.188156 1.102414 3.787406 3.395131 2.545926 15 C 3.005672 2.926531 2.107928 2.639437 3.809970 16 H 3.375479 3.694106 2.355538 2.701176 4.030041 17 C 2.633890 2.210540 2.891464 2.963445 3.262577 18 H 2.610078 2.489921 3.551326 3.191466 2.859509 19 C 4.180481 3.723603 2.808107 3.801791 5.101862 20 C 3.718231 2.766566 3.742124 4.141317 4.416981 21 O 4.427115 3.279730 4.810141 5.101962 4.994627 22 O 5.182792 4.797440 3.376568 4.575962 6.145314 23 O 4.487864 3.623137 3.689906 4.521953 5.360828 6 7 8 9 10 6 H 0.000000 7 C 3.955550 0.000000 8 H 4.951959 1.124091 0.000000 9 H 4.359064 1.127088 1.815488 0.000000 10 C 3.474615 1.525545 2.188651 2.163055 0.000000 11 H 4.321276 2.184275 2.308466 2.939696 1.123521 12 H 3.835704 2.172720 2.869596 2.253716 1.125447 13 H 2.508951 3.510575 4.230703 4.150061 2.209258 14 H 4.321328 2.198624 2.440077 2.631332 3.495075 15 C 3.311501 3.176500 3.463603 4.238158 2.745875 16 H 3.008326 4.061110 4.490943 5.043288 3.425197 17 C 3.762578 2.902762 3.037776 3.949028 3.185731 18 H 3.803267 3.593906 3.828741 4.508817 4.041471 19 C 4.558514 3.434788 3.339038 4.516959 2.838569 20 C 5.071127 2.962311 2.525695 4.014477 3.460929 21 O 6.063483 3.487998 2.791142 4.367909 4.325386 22 O 5.224638 4.277948 4.160046 5.269700 3.365561 23 O 5.432393 3.297184 2.771412 4.366682 3.269999 11 12 13 14 15 11 H 0.000000 12 H 1.794422 0.000000 13 H 2.525199 2.571455 0.000000 14 H 4.099158 4.255418 4.871463 0.000000 15 C 2.745008 3.797538 2.518616 3.639225 0.000000 16 H 3.497426 4.341291 2.401600 4.454451 1.094331 17 C 3.345476 4.285955 3.646932 2.556497 1.408740 18 H 4.362411 5.083808 4.320202 2.580088 2.222092 19 C 2.236685 3.833926 2.991482 4.357320 1.488528 20 C 3.268700 4.546828 4.474158 2.807978 2.328660 21 O 4.143573 5.330105 5.616191 2.912545 3.537500 22 O 2.515493 4.138338 3.186918 5.498863 2.504259 23 O 2.638945 4.288573 4.151172 3.940119 2.357925 16 17 18 19 20 16 H 0.000000 17 C 2.243663 0.000000 18 H 2.692201 1.092787 0.000000 19 C 2.224183 2.330258 3.350414 0.000000 20 C 3.346625 1.484647 2.276796 2.283911 0.000000 21 O 4.537932 2.501141 2.973337 3.410392 1.220385 22 O 2.894678 3.538786 4.532341 1.220923 3.412074 23 O 3.327876 2.357282 3.362891 1.410768 1.412098 21 22 23 21 O 0.000000 22 O 4.442841 0.000000 23 O 2.235951 2.237758 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 2.297590 -0.745330 -0.597622 2 6 0 1.339315 -1.332526 0.233283 3 6 0 1.351423 1.368830 0.045288 4 6 0 2.316649 0.645713 -0.678411 5 1 0 2.913496 -1.355418 -1.272816 6 1 0 2.978769 1.155339 -1.392409 7 6 0 0.959518 -0.650615 1.489869 8 1 0 -0.016291 -1.057423 1.871820 9 1 0 1.755005 -0.914557 2.243436 10 6 0 0.894789 0.869077 1.373098 11 1 0 -0.146598 1.230173 1.590862 12 1 0 1.551153 1.328498 2.163509 13 1 0 1.241588 2.451683 -0.128870 14 1 0 1.104830 -2.408243 0.177019 15 6 0 -0.288431 0.702096 -1.099135 16 1 0 0.022048 1.381069 -1.899235 17 6 0 -0.280817 -0.706192 -1.133965 18 1 0 0.134684 -1.308373 -1.945704 19 6 0 -1.430589 1.111235 -0.236700 20 6 0 -1.379783 -1.172066 -0.251121 21 8 0 -1.802976 -2.262211 0.097922 22 8 0 -1.926261 2.178906 0.087397 23 8 0 -2.047846 -0.047204 0.280291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200277 0.8955562 0.6835037 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7116137617 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.480253429957E-01 A.U. after 16 cycles Convg = 0.2413D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001168452 0.001376469 -0.000567232 2 6 0.002818528 -0.009395229 0.007948527 3 6 -0.002620387 -0.006367335 -0.000523813 4 6 0.001488671 0.005898683 -0.001538758 5 1 0.000264436 -0.000267440 0.000048301 6 1 0.001020062 -0.000203162 0.000662206 7 6 0.000440375 0.007142729 -0.001187498 8 1 -0.000311932 0.001048825 0.000603923 9 1 0.001508916 0.000753326 -0.001903256 10 6 -0.002131205 -0.001269879 -0.002289374 11 1 -0.001367296 0.001794705 -0.001776182 12 1 -0.000603409 -0.000486419 -0.000003832 13 1 0.000234769 0.000661974 -0.000280228 14 1 -0.002558461 -0.000646531 -0.000235591 15 6 -0.002050087 0.004389345 0.008956138 16 1 0.000318861 -0.003728916 0.000707829 17 6 -0.006272323 0.001742133 -0.006489943 18 1 0.002379347 0.000386570 -0.002743606 19 6 0.004899151 -0.001357225 -0.001533642 20 6 0.000600406 -0.000695600 0.002986799 21 8 0.000397944 -0.000063671 -0.000669520 22 8 0.000148319 -0.000785489 -0.000556940 23 8 0.000226864 0.000072139 0.000385691 ------------------------------------------------------------------- Cartesian Forces: Max 0.009395229 RMS 0.002938835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007815644 RMS 0.001466008 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08094 -0.00571 0.00339 0.00442 0.00784 Eigenvalues --- 0.00957 0.01077 0.01410 0.01749 0.01908 Eigenvalues --- 0.02059 0.02620 0.02659 0.02875 0.03066 Eigenvalues --- 0.03306 0.03409 0.03509 0.03727 0.03788 Eigenvalues --- 0.03886 0.04196 0.04318 0.04522 0.05763 Eigenvalues --- 0.05888 0.06528 0.06664 0.07214 0.07913 Eigenvalues --- 0.08484 0.09564 0.10062 0.10238 0.11449 Eigenvalues --- 0.12357 0.13358 0.15148 0.15880 0.20505 Eigenvalues --- 0.21402 0.26600 0.28102 0.30407 0.31174 Eigenvalues --- 0.33433 0.35077 0.38671 0.39000 0.39879 Eigenvalues --- 0.39907 0.40147 0.40422 0.40617 0.40668 Eigenvalues --- 0.42370 0.43656 0.45167 0.47782 0.48937 Eigenvalues --- 0.66392 0.94598 0.95674 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D74 1 -0.65110 -0.49929 0.14813 0.14692 -0.13143 D81 D30 D29 R1 D4 1 0.12313 0.11847 0.11112 0.10722 -0.10667 RFO step: Lambda0=2.806753887D-05 Lambda=-5.94798247D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08635763 RMS(Int)= 0.00400596 Iteration 2 RMS(Cart)= 0.00478043 RMS(Int)= 0.00090333 Iteration 3 RMS(Cart)= 0.00000957 RMS(Int)= 0.00090328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64122 -0.00223 0.00000 -0.01611 -0.01624 2.62498 R2 2.63337 -0.00021 0.00000 0.01538 0.01491 2.64828 R3 2.07649 0.00011 0.00000 0.00074 0.00074 2.07724 R4 2.79543 0.00782 0.00000 0.01968 0.01988 2.81531 R5 2.08326 -0.00019 0.00000 -0.00175 -0.00175 2.08152 R6 4.17732 -0.00329 0.00000 0.01006 0.01044 4.18775 R7 2.65794 -0.00560 0.00000 -0.03138 -0.03168 2.62626 R8 2.81648 0.00238 0.00000 0.00655 0.00683 2.82331 R9 2.08296 0.00021 0.00000 0.00107 0.00107 2.08403 R10 3.98341 0.00365 0.00000 0.05087 0.05036 4.03377 R11 2.07691 -0.00009 0.00000 -0.00062 -0.00062 2.07629 R12 2.12422 -0.00051 0.00000 -0.00280 -0.00280 2.12143 R13 2.12989 0.00037 0.00000 0.00019 0.00019 2.13008 R14 2.88286 -0.00217 0.00000 -0.01155 -0.01091 2.87195 R15 2.12315 -0.00053 0.00000 -0.00359 -0.00359 2.11956 R16 2.12679 0.00006 0.00000 0.00353 0.00353 2.13032 R17 2.06799 0.00075 0.00000 0.00243 0.00243 2.07042 R18 2.66213 0.00372 0.00000 0.00947 0.00961 2.67174 R19 2.81291 0.00287 0.00000 0.02017 0.02022 2.83313 R20 2.06507 -0.00155 0.00000 -0.00551 -0.00551 2.05956 R21 2.80558 -0.00046 0.00000 -0.01050 -0.01040 2.79518 R22 2.30721 -0.00086 0.00000 -0.00077 -0.00077 2.30644 R23 2.66596 -0.00114 0.00000 0.00292 0.00267 2.66864 R24 2.30619 0.00073 0.00000 0.00170 0.00170 2.30790 R25 2.66848 -0.00075 0.00000 -0.00978 -0.00997 2.65851 A1 2.05242 -0.00002 0.00000 0.00381 0.00323 2.05565 A2 2.11336 -0.00025 0.00000 -0.00214 -0.00188 2.11148 A3 2.10707 0.00026 0.00000 0.00003 0.00028 2.10735 A4 2.07986 -0.00110 0.00000 0.01041 0.00898 2.08884 A5 2.12403 0.00012 0.00000 0.00810 0.00765 2.13168 A6 1.58656 -0.00153 0.00000 -0.02144 -0.02054 1.56601 A7 2.02479 0.00062 0.00000 -0.00348 -0.00263 2.02216 A8 1.77891 0.00294 0.00000 -0.01488 -0.01605 1.76286 A9 1.65993 -0.00031 0.00000 -0.00581 -0.00555 1.65439 A10 2.09008 -0.00019 0.00000 -0.01400 -0.01509 2.07499 A11 2.08536 0.00013 0.00000 0.02132 0.02099 2.10635 A12 1.66283 -0.00187 0.00000 0.00478 0.00551 1.66834 A13 2.02600 -0.00047 0.00000 -0.01516 -0.01380 2.01220 A14 1.71053 0.00365 0.00000 0.04339 0.04208 1.75261 A15 1.71877 -0.00048 0.00000 -0.02959 -0.02876 1.69001 A16 2.06461 0.00132 0.00000 0.00086 0.00014 2.06475 A17 2.10456 -0.00029 0.00000 0.00143 0.00180 2.10636 A18 2.10517 -0.00106 0.00000 -0.00235 -0.00200 2.10316 A19 1.92270 0.00164 0.00000 0.00540 0.00647 1.92917 A20 1.85333 0.00058 0.00000 0.00850 0.00969 1.86301 A21 1.98786 -0.00156 0.00000 0.00377 0.00003 1.98789 A22 1.87628 -0.00088 0.00000 -0.01444 -0.01502 1.86126 A23 1.92803 -0.00031 0.00000 -0.00182 -0.00065 1.92738 A24 1.89063 0.00055 0.00000 -0.00240 -0.00144 1.88919 A25 1.97058 0.00050 0.00000 0.00495 0.00111 1.97169 A26 1.92718 0.00081 0.00000 0.02088 0.02212 1.94930 A27 1.88612 -0.00023 0.00000 -0.01960 -0.01867 1.86745 A28 1.92267 -0.00091 0.00000 0.00522 0.00591 1.92858 A29 1.90513 0.00020 0.00000 -0.00576 -0.00455 1.90059 A30 1.84756 -0.00042 0.00000 -0.00738 -0.00780 1.83977 A31 1.55078 0.00126 0.00000 0.04780 0.04688 1.59765 A32 1.90225 -0.00263 0.00000 -0.04589 -0.04654 1.85571 A33 1.76749 0.00348 0.00000 0.08301 0.08277 1.85026 A34 2.21509 -0.00015 0.00000 -0.03599 -0.03497 2.18013 A35 2.06096 0.00130 0.00000 0.01741 0.01251 2.07347 A36 1.86842 -0.00201 0.00000 -0.02348 -0.02308 1.84534 A37 1.84618 0.00145 0.00000 0.03262 0.03123 1.87741 A38 1.59544 -0.00223 0.00000 -0.04997 -0.04992 1.54552 A39 1.65671 0.00227 0.00000 -0.00359 -0.00322 1.65349 A40 2.17888 0.00129 0.00000 0.01443 0.01584 2.19472 A41 1.87024 -0.00015 0.00000 0.01581 0.01482 1.88506 A42 2.15345 -0.00169 0.00000 -0.02004 -0.02078 2.13267 A43 2.35417 0.00004 0.00000 -0.01036 -0.01044 2.34373 A44 1.89900 0.00093 0.00000 0.00795 0.00731 1.90631 A45 2.02992 -0.00097 0.00000 0.00187 0.00181 2.03173 A46 2.35614 -0.00027 0.00000 0.00234 0.00245 2.35859 A47 1.90077 0.00115 0.00000 0.00149 0.00119 1.90196 A48 2.02627 -0.00088 0.00000 -0.00378 -0.00366 2.02261 A49 1.88515 0.00009 0.00000 -0.00257 -0.00336 1.88179 D1 -0.61258 -0.00078 0.00000 0.00339 0.00399 -0.60859 D2 2.89162 0.00025 0.00000 -0.04411 -0.04414 2.84748 D3 1.20620 0.00157 0.00000 -0.02460 -0.02526 1.18093 D4 2.68191 -0.00075 0.00000 -0.00909 -0.00849 2.67342 D5 -0.09708 0.00028 0.00000 -0.05659 -0.05662 -0.15369 D6 -1.78250 0.00159 0.00000 -0.03708 -0.03774 -1.82023 D7 -0.03215 0.00014 0.00000 0.04556 0.04547 0.01332 D8 -3.03208 0.00055 0.00000 0.04622 0.04617 -2.98591 D9 2.95712 0.00007 0.00000 0.05779 0.05771 3.01483 D10 -0.04280 0.00048 0.00000 0.05845 0.05841 0.01561 D11 2.83407 -0.00033 0.00000 -0.10954 -0.10994 2.72413 D12 -1.42249 -0.00021 0.00000 -0.11915 -0.11902 -1.54151 D13 0.65661 -0.00004 0.00000 -0.11425 -0.11426 0.54235 D14 -0.65000 -0.00137 0.00000 -0.06251 -0.06282 -0.71281 D15 1.37663 -0.00126 0.00000 -0.07212 -0.07190 1.30473 D16 -2.82745 -0.00109 0.00000 -0.06722 -0.06714 -2.89459 D17 1.12654 0.00006 0.00000 -0.07841 -0.07863 1.04791 D18 -3.13002 0.00017 0.00000 -0.08802 -0.08771 3.06546 D19 -1.05092 0.00035 0.00000 -0.08313 -0.08295 -1.13387 D20 -1.13535 0.00061 0.00000 -0.05692 -0.05787 -1.19322 D21 1.07996 0.00151 0.00000 -0.05217 -0.05262 1.02734 D22 -3.04458 -0.00026 0.00000 -0.07866 -0.07871 -3.12329 D23 0.96078 -0.00050 0.00000 -0.05370 -0.05552 0.90526 D24 -3.10710 0.00040 0.00000 -0.04895 -0.05027 3.12582 D25 -0.94845 -0.00137 0.00000 -0.07544 -0.07635 -1.02481 D26 3.01961 0.00068 0.00000 -0.06217 -0.06306 2.95654 D27 -1.04827 0.00159 0.00000 -0.05742 -0.05781 -1.10608 D28 1.11037 -0.00018 0.00000 -0.08391 -0.08390 1.02648 D29 0.61184 0.00153 0.00000 0.01153 0.01082 0.62266 D30 -2.67147 0.00119 0.00000 0.01119 0.01043 -2.66104 D31 -2.96941 0.00008 0.00000 -0.01217 -0.01240 -2.98182 D32 0.03046 -0.00026 0.00000 -0.01251 -0.01279 0.01768 D33 -1.17448 -0.00157 0.00000 -0.03916 -0.03822 -1.21270 D34 1.82539 -0.00192 0.00000 -0.03950 -0.03860 1.78679 D35 -0.51742 -0.00129 0.00000 -0.11820 -0.11810 -0.63552 D36 -2.67845 -0.00108 0.00000 -0.14448 -0.14400 -2.82244 D37 1.59152 -0.00088 0.00000 -0.13578 -0.13569 1.45583 D38 3.04939 -0.00004 0.00000 -0.10420 -0.10467 2.94472 D39 0.88837 0.00018 0.00000 -0.13048 -0.13058 0.75779 D40 -1.12485 0.00037 0.00000 -0.12178 -0.12227 -1.24712 D41 1.24179 -0.00133 0.00000 -0.08969 -0.09030 1.15149 D42 -0.91924 -0.00111 0.00000 -0.11597 -0.11620 -1.03544 D43 -2.93246 -0.00092 0.00000 -0.10726 -0.10789 -3.04035 D44 -1.31690 0.00143 0.00000 -0.02090 -0.01951 -1.33640 D45 0.93346 0.00115 0.00000 -0.05123 -0.05000 0.88346 D46 2.89924 -0.00046 0.00000 -0.05610 -0.05741 2.84184 D47 2.85302 0.00134 0.00000 -0.01591 -0.01400 2.83902 D48 -1.17981 0.00105 0.00000 -0.04624 -0.04449 -1.22430 D49 0.78597 -0.00056 0.00000 -0.05111 -0.05190 0.73407 D50 0.79312 0.00105 0.00000 -0.00367 -0.00232 0.79080 D51 3.04347 0.00076 0.00000 -0.03400 -0.03280 3.01066 D52 -1.27393 -0.00085 0.00000 -0.03887 -0.04021 -1.31415 D53 -0.09312 0.00062 0.00000 0.15745 0.15721 0.06409 D54 2.07039 0.00136 0.00000 0.19229 0.19178 2.26217 D55 -2.19120 0.00046 0.00000 0.18302 0.18308 -2.00812 D56 -2.26772 -0.00013 0.00000 0.14885 0.14908 -2.11865 D57 -0.10421 0.00061 0.00000 0.18369 0.18365 0.07944 D58 1.91738 -0.00029 0.00000 0.17441 0.17495 2.09233 D59 1.96465 0.00078 0.00000 0.16877 0.16839 2.13304 D60 -2.15503 0.00151 0.00000 0.20360 0.20297 -1.95206 D61 -0.13343 0.00061 0.00000 0.19433 0.19427 0.06084 D62 0.10603 -0.00076 0.00000 0.06899 0.06827 0.17431 D63 -1.69466 0.00041 0.00000 0.10193 0.10168 -1.59299 D64 1.85838 0.00222 0.00000 0.08241 0.08197 1.94035 D65 1.91102 -0.00138 0.00000 0.07559 0.07494 1.98596 D66 0.11033 -0.00021 0.00000 0.10853 0.10834 0.21866 D67 -2.61981 0.00160 0.00000 0.08901 0.08863 -2.53118 D68 -1.79233 -0.00264 0.00000 0.00509 0.00485 -1.78748 D69 2.69016 -0.00147 0.00000 0.03803 0.03825 2.72841 D70 -0.03998 0.00034 0.00000 0.01850 0.01854 -0.02144 D71 1.21386 0.00200 0.00000 0.09117 0.09254 1.30641 D72 -1.94361 0.00199 0.00000 0.04559 0.04723 -1.89638 D73 -0.44022 -0.00170 0.00000 -0.01434 -0.01498 -0.45520 D74 2.68549 -0.00170 0.00000 -0.05993 -0.06029 2.62519 D75 -3.07805 -0.00015 0.00000 0.06742 0.06687 -3.01118 D76 0.04766 -0.00015 0.00000 0.02184 0.02156 0.06922 D77 -1.22843 0.00148 0.00000 -0.02977 -0.03087 -1.25930 D78 1.90804 0.00198 0.00000 -0.01623 -0.01761 1.89043 D79 -3.11676 -0.00084 0.00000 -0.06624 -0.06600 3.10042 D80 0.01971 -0.00034 0.00000 -0.05271 -0.05274 -0.03304 D81 0.42884 0.00007 0.00000 -0.09532 -0.09513 0.33371 D82 -2.71787 0.00057 0.00000 -0.08178 -0.08187 -2.79975 D83 -0.03521 -0.00012 0.00000 -0.05556 -0.05514 -0.09035 D84 3.09383 -0.00011 0.00000 -0.09173 -0.09149 3.00234 D85 0.01033 0.00027 0.00000 0.06683 0.06623 0.07656 D86 -3.13529 0.00067 0.00000 0.07751 0.07664 -3.05865 Item Value Threshold Converged? Maximum Force 0.007816 0.000450 NO RMS Force 0.001466 0.000300 NO Maximum Displacement 0.437530 0.001800 NO RMS Displacement 0.086083 0.001200 NO Predicted change in Energy=-4.348386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.164443 2.742527 -0.065113 2 6 0 -1.196601 2.974717 -1.034086 3 6 0 -1.519820 4.836545 0.905292 4 6 0 -2.323969 3.703671 0.942209 5 1 0 -2.691869 1.779586 -0.011568 6 1 0 -2.967811 3.504830 1.810036 7 6 0 -0.930078 4.367194 -1.491767 8 1 0 0.107763 4.451959 -1.911237 9 1 0 -1.640049 4.570611 -2.343303 10 6 0 -1.157185 5.421349 -0.420842 11 1 0 -0.268773 6.101776 -0.344797 12 1 0 -2.014667 6.082244 -0.735145 13 1 0 -1.503435 5.542907 1.752049 14 1 0 -0.818221 2.173274 -1.688151 15 6 0 0.293981 3.819788 1.387735 16 1 0 0.008584 3.749717 2.443205 17 6 0 0.383534 2.723674 0.499242 18 1 0 0.003586 1.719499 0.686569 19 6 0 1.404733 4.749081 1.000010 20 6 0 1.501604 2.981823 -0.434110 21 8 0 2.024114 2.366137 -1.350327 22 8 0 1.867987 5.770812 1.480754 23 8 0 2.057816 4.241130 -0.144422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389079 0.000000 3 C 2.396276 2.707778 0.000000 4 C 1.401408 2.389158 1.389756 0.000000 5 H 1.099227 2.170187 3.399901 2.178794 0.000000 6 H 2.177772 3.392232 2.165342 1.098724 2.524055 7 C 2.489687 1.489798 2.512763 2.882262 3.462746 8 H 3.390170 2.157082 3.275632 3.823010 4.311411 9 H 2.967664 2.111297 3.261679 3.466111 3.785913 10 C 2.883956 2.522624 1.494032 2.483890 3.973060 11 H 3.867343 3.333839 2.174546 3.410443 4.966262 12 H 3.409559 3.227278 2.118413 2.926909 4.415318 13 H 3.403108 3.801618 1.102821 2.170693 4.322651 14 H 2.184173 1.101491 3.783014 3.395318 2.544893 15 C 3.052066 2.966681 2.134577 2.658127 3.877599 16 H 3.468161 3.760937 2.425364 2.774151 4.147261 17 C 2.609797 2.216064 2.872604 2.913278 3.257351 18 H 2.512362 2.444724 3.476288 3.069170 2.785047 19 C 4.230812 3.748714 2.927393 3.872912 5.159782 20 C 3.692333 2.764115 3.789854 4.129204 4.382822 21 O 4.397438 3.292929 4.873417 5.094168 4.937289 22 O 5.274534 4.851213 3.561074 4.704848 6.240929 23 O 4.481024 3.603683 3.775698 4.546391 5.351295 6 7 8 9 10 6 H 0.000000 7 C 3.974661 0.000000 8 H 4.919765 1.122611 0.000000 9 H 4.488772 1.127187 1.804331 0.000000 10 C 3.453727 1.519771 2.181992 2.157029 0.000000 11 H 4.321139 2.182118 2.305951 2.866861 1.121623 12 H 3.745597 2.165689 2.923309 2.238649 1.127318 13 H 2.510283 3.497625 4.147986 4.211405 2.203660 14 H 4.316375 2.205530 2.469740 2.617604 3.502993 15 C 3.304062 3.176398 3.364153 4.269058 2.818125 16 H 3.052835 4.092233 4.411818 5.128599 3.515129 17 C 3.682377 2.896697 2.978829 3.947927 3.240034 18 H 3.644008 3.553473 3.771708 4.473310 4.034532 19 C 4.617732 3.436007 3.200902 4.525517 3.005693 20 C 5.028459 2.991817 2.507188 4.004903 3.608410 21 O 6.016963 3.570922 2.887502 4.389966 4.507652 22 O 5.350518 4.316850 4.042692 5.326370 3.590244 23 O 5.442332 3.280053 2.639847 4.314841 3.435921 11 12 13 14 15 11 H 0.000000 12 H 1.789106 0.000000 13 H 2.496695 2.595838 0.000000 14 H 4.188032 4.197589 4.864043 0.000000 15 C 2.919902 3.867193 2.516459 3.661840 0.000000 16 H 3.658150 4.431268 2.445287 4.498542 1.095618 17 C 3.542524 4.307560 3.616387 2.555746 1.413826 18 H 4.510238 5.012800 4.245564 2.553541 2.233199 19 C 2.537501 4.059605 3.106954 4.336187 1.499229 20 C 3.588358 4.697595 4.513170 2.758252 2.340867 21 O 4.497045 5.522649 5.670997 2.868831 3.550133 22 O 2.829826 4.481317 3.389989 5.495448 2.508514 23 O 2.985828 4.508190 4.239544 3.864028 2.374057 16 17 18 19 20 16 H 0.000000 17 C 2.229876 0.000000 18 H 2.684694 1.089871 0.000000 19 C 2.242938 2.322906 3.352586 0.000000 20 C 3.331323 1.479144 2.256865 2.278001 0.000000 21 O 4.513041 2.498047 2.941024 3.403842 1.221286 22 O 2.910071 3.528742 4.529885 1.220513 3.402852 23 O 3.337162 2.349510 3.356937 1.412181 1.406821 21 22 23 21 O 0.000000 22 O 4.430712 0.000000 23 O 2.229561 2.239902 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 2.267858 -0.809190 -0.607900 2 6 0 1.327538 -1.329423 0.272268 3 6 0 1.426349 1.359362 -0.032244 4 6 0 2.311301 0.582140 -0.769948 5 1 0 2.863607 -1.469058 -1.254397 6 1 0 2.930645 1.036039 -1.555813 7 6 0 0.976593 -0.574549 1.507784 8 1 0 -0.045820 -0.864641 1.869411 9 1 0 1.704930 -0.899083 2.304498 10 6 0 1.077633 0.934340 1.356959 11 1 0 0.138019 1.428990 1.718187 12 1 0 1.895493 1.314866 2.033088 13 1 0 1.320607 2.438135 -0.235424 14 1 0 1.038937 -2.392367 0.260383 15 6 0 -0.324586 0.731047 -1.079079 16 1 0 -0.080063 1.372431 -1.933019 17 6 0 -0.293220 -0.682358 -1.093524 18 1 0 0.152999 -1.301423 -1.871641 19 6 0 -1.484658 1.102943 -0.205228 20 6 0 -1.386681 -1.172850 -0.226559 21 8 0 -1.821677 -2.272164 0.079752 22 8 0 -2.043728 2.152964 0.067806 23 8 0 -2.048110 -0.069884 0.343637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194924 0.8684344 0.6695638 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6568847262 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.476446626145E-01 A.U. after 15 cycles Convg = 0.5921D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004122266 0.002361122 0.003268517 2 6 0.005296380 0.002024697 0.000458394 3 6 0.005649645 0.009776540 -0.001458698 4 6 -0.005012935 -0.005790714 -0.002063137 5 1 0.001116131 -0.000525290 0.001468634 6 1 0.000162974 -0.001414530 0.000403932 7 6 -0.000935671 -0.000907473 -0.001704144 8 1 0.000909775 -0.000422064 0.000684671 9 1 0.000941305 -0.000560458 -0.001095640 10 6 -0.001378742 -0.000281525 0.001803060 11 1 0.001931348 -0.001826228 0.002181439 12 1 -0.000353344 -0.000264786 0.000305982 13 1 -0.000359451 -0.000470821 0.000281732 14 1 -0.003220520 -0.000722643 -0.001417671 15 6 0.007828873 -0.005800071 -0.003768128 16 1 -0.002684967 0.001569367 -0.001849864 17 6 -0.004049556 0.003363675 0.001567762 18 1 0.002272658 -0.001868090 0.000568467 19 6 -0.003029980 -0.000360847 0.000582812 20 6 0.000803242 -0.000750958 -0.001696500 21 8 -0.000806250 -0.000373185 -0.000727370 22 8 -0.001896193 -0.000660535 -0.002898081 23 8 0.000937544 0.003904815 0.005103831 ------------------------------------------------------------------- Cartesian Forces: Max 0.009776540 RMS 0.002782501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006957638 RMS 0.001340835 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08104 -0.00063 0.00300 0.00591 0.00787 Eigenvalues --- 0.00989 0.01084 0.01471 0.01774 0.01980 Eigenvalues --- 0.02060 0.02622 0.02645 0.02884 0.03092 Eigenvalues --- 0.03314 0.03418 0.03521 0.03719 0.03792 Eigenvalues --- 0.03925 0.04193 0.04341 0.04570 0.05911 Eigenvalues --- 0.06020 0.06534 0.06671 0.07229 0.07941 Eigenvalues --- 0.08512 0.09587 0.10070 0.10285 0.11514 Eigenvalues --- 0.12508 0.13519 0.15163 0.16080 0.20617 Eigenvalues --- 0.21502 0.26701 0.28061 0.30363 0.31192 Eigenvalues --- 0.33422 0.35320 0.38913 0.39069 0.39882 Eigenvalues --- 0.39910 0.40150 0.40457 0.40641 0.40688 Eigenvalues --- 0.42434 0.43701 0.45260 0.47915 0.49255 Eigenvalues --- 0.66577 0.94611 0.95688 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D74 1 0.65077 0.50025 -0.14728 -0.14681 0.13312 D81 D30 D29 D4 R1 1 -0.12073 -0.11811 -0.10995 0.10777 -0.10518 RFO step: Lambda0=1.139481069D-06 Lambda=-4.94751159D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09159107 RMS(Int)= 0.00950268 Iteration 2 RMS(Cart)= 0.00818388 RMS(Int)= 0.00149341 Iteration 3 RMS(Cart)= 0.00009618 RMS(Int)= 0.00149022 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00149022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62498 0.00407 0.00000 0.00860 0.00786 2.63284 R2 2.64828 -0.00289 0.00000 -0.01016 -0.01113 2.63715 R3 2.07724 0.00000 0.00000 0.00150 0.00150 2.07874 R4 2.81531 -0.00072 0.00000 0.01841 0.01793 2.83324 R5 2.08152 0.00026 0.00000 0.00239 0.00239 2.08391 R6 4.18775 0.00024 0.00000 -0.01739 -0.01817 4.16958 R7 2.62626 0.00696 0.00000 0.02156 0.02137 2.64763 R8 2.82331 -0.00372 0.00000 -0.01201 -0.01074 2.81258 R9 2.08403 -0.00009 0.00000 -0.00162 -0.00162 2.08241 R10 4.03377 -0.00148 0.00000 0.04991 0.05062 4.08439 R11 2.07629 0.00048 0.00000 0.00169 0.00169 2.07798 R12 2.12143 0.00055 0.00000 0.00576 0.00576 2.12718 R13 2.13008 0.00013 0.00000 -0.00408 -0.00408 2.12599 R14 2.87195 0.00150 0.00000 0.00451 0.00550 2.87745 R15 2.11956 0.00057 0.00000 0.00369 0.00369 2.12325 R16 2.13032 0.00003 0.00000 -0.00023 -0.00023 2.13009 R17 2.07042 -0.00118 0.00000 -0.00575 -0.00575 2.06466 R18 2.67174 -0.00384 0.00000 -0.01558 -0.01605 2.65569 R19 2.83313 -0.00367 0.00000 -0.02142 -0.02212 2.81101 R20 2.05956 0.00103 0.00000 0.00262 0.00262 2.06218 R21 2.79518 0.00135 0.00000 0.02108 0.02136 2.81654 R22 2.30644 -0.00241 0.00000 -0.00211 -0.00211 2.30432 R23 2.66864 -0.00322 0.00000 -0.03177 -0.03158 2.63705 R24 2.30790 0.00039 0.00000 -0.00325 -0.00325 2.30465 R25 2.65851 0.00300 0.00000 0.02417 0.02499 2.68349 A1 2.05565 0.00013 0.00000 0.01184 0.01075 2.06640 A2 2.11148 0.00036 0.00000 -0.00723 -0.00690 2.10458 A3 2.10735 -0.00058 0.00000 -0.00882 -0.00854 2.09881 A4 2.08884 0.00062 0.00000 0.02942 0.02826 2.11710 A5 2.13168 -0.00043 0.00000 -0.03861 -0.04166 2.09002 A6 1.56601 0.00155 0.00000 0.03172 0.03348 1.59950 A7 2.02216 -0.00029 0.00000 -0.00949 -0.00692 2.01524 A8 1.76286 -0.00225 0.00000 -0.05508 -0.05744 1.70542 A9 1.65439 0.00094 0.00000 0.08097 0.08275 1.73714 A10 2.07499 0.00045 0.00000 -0.00715 -0.00820 2.06679 A11 2.10635 -0.00056 0.00000 -0.01495 -0.01528 2.09107 A12 1.66834 0.00090 0.00000 -0.03930 -0.03841 1.62992 A13 2.01220 0.00052 0.00000 0.03197 0.03309 2.04529 A14 1.75261 -0.00242 0.00000 -0.00328 -0.00510 1.74751 A15 1.69001 0.00051 0.00000 0.02082 0.02070 1.71071 A16 2.06475 -0.00089 0.00000 -0.00532 -0.00593 2.05882 A17 2.10636 -0.00066 0.00000 -0.01075 -0.01061 2.09575 A18 2.10316 0.00144 0.00000 0.01149 0.01141 2.11458 A19 1.92917 -0.00071 0.00000 -0.01800 -0.01670 1.91248 A20 1.86301 0.00052 0.00000 0.03289 0.03443 1.89744 A21 1.98789 -0.00063 0.00000 -0.01197 -0.01748 1.97041 A22 1.86126 -0.00020 0.00000 -0.02449 -0.02496 1.83630 A23 1.92738 0.00057 0.00000 -0.00583 -0.00502 1.92237 A24 1.88919 0.00050 0.00000 0.02901 0.03072 1.91991 A25 1.97169 0.00095 0.00000 0.01138 0.00767 1.97935 A26 1.94930 -0.00179 0.00000 -0.02704 -0.02569 1.92361 A27 1.86745 -0.00026 0.00000 -0.00855 -0.00761 1.85985 A28 1.92858 0.00035 0.00000 -0.00122 -0.00038 1.92820 A29 1.90059 -0.00032 0.00000 -0.00412 -0.00279 1.89780 A30 1.83977 0.00109 0.00000 0.03127 0.03067 1.87044 A31 1.59765 -0.00117 0.00000 -0.05850 -0.05916 1.53849 A32 1.85571 0.00178 0.00000 0.06258 0.06259 1.91830 A33 1.85026 -0.00331 0.00000 -0.11082 -0.10983 1.74043 A34 2.18013 -0.00018 0.00000 0.02429 0.02593 2.20606 A35 2.07347 0.00000 0.00000 0.01567 0.00903 2.08250 A36 1.84534 0.00171 0.00000 0.02474 0.02345 1.86879 A37 1.87741 -0.00052 0.00000 -0.04966 -0.05127 1.82614 A38 1.54552 0.00124 0.00000 0.05450 0.05553 1.60105 A39 1.65349 -0.00054 0.00000 0.06747 0.06902 1.72251 A40 2.19472 -0.00007 0.00000 0.01678 0.01860 2.21333 A41 1.88506 -0.00039 0.00000 -0.01975 -0.02154 1.86353 A42 2.13267 0.00034 0.00000 -0.02757 -0.03055 2.10213 A43 2.34373 0.00050 0.00000 0.01194 0.01263 2.35635 A44 1.90631 0.00093 0.00000 0.00653 0.00369 1.91000 A45 2.03173 -0.00142 0.00000 -0.01559 -0.01490 2.01683 A46 2.35859 0.00004 0.00000 -0.00451 -0.00408 2.35451 A47 1.90196 -0.00170 0.00000 -0.00344 -0.00431 1.89765 A48 2.02261 0.00166 0.00000 0.00798 0.00841 2.03102 A49 1.88179 -0.00047 0.00000 0.00093 -0.00047 1.88132 D1 -0.60859 0.00060 0.00000 0.05163 0.05300 -0.55559 D2 2.84748 0.00103 0.00000 0.12354 0.12274 2.97021 D3 1.18093 -0.00104 0.00000 0.00995 0.00977 1.19070 D4 2.67342 0.00126 0.00000 0.08607 0.08726 2.76068 D5 -0.15369 0.00169 0.00000 0.15798 0.15699 0.00329 D6 -1.82023 -0.00037 0.00000 0.04439 0.04402 -1.77621 D7 0.01332 -0.00015 0.00000 0.03155 0.03147 0.04478 D8 -2.98591 0.00060 0.00000 0.06691 0.06629 -2.91962 D9 3.01483 -0.00073 0.00000 -0.00268 -0.00253 3.01230 D10 0.01561 0.00002 0.00000 0.03267 0.03229 0.04790 D11 2.72413 -0.00028 0.00000 -0.18840 -0.18884 2.53529 D12 -1.54151 -0.00059 0.00000 -0.20825 -0.20818 -1.74969 D13 0.54235 0.00000 0.00000 -0.15695 -0.15658 0.38577 D14 -0.71281 -0.00073 0.00000 -0.26164 -0.26223 -0.97505 D15 1.30473 -0.00104 0.00000 -0.28150 -0.28157 1.02317 D16 -2.89459 -0.00044 0.00000 -0.23019 -0.22997 -3.12456 D17 1.04791 -0.00093 0.00000 -0.20063 -0.19993 0.84798 D18 3.06546 -0.00124 0.00000 -0.22048 -0.21926 2.84619 D19 -1.13387 -0.00064 0.00000 -0.16918 -0.16767 -1.30153 D20 -1.19322 0.00036 0.00000 0.04352 0.04245 -1.15077 D21 1.02734 0.00065 0.00000 0.07172 0.07101 1.09834 D22 -3.12329 0.00108 0.00000 0.05002 0.05309 -3.07020 D23 0.90526 0.00109 0.00000 0.07477 0.07146 0.97672 D24 3.12582 0.00138 0.00000 0.10297 0.10002 -3.05735 D25 -1.02481 0.00181 0.00000 0.08127 0.08210 -0.94271 D26 2.95654 0.00059 0.00000 0.07544 0.07200 3.02854 D27 -1.10608 0.00088 0.00000 0.10364 0.10056 -1.00553 D28 1.02648 0.00131 0.00000 0.08194 0.08264 1.10912 D29 0.62266 -0.00055 0.00000 -0.01634 -0.01708 0.60558 D30 -2.66104 -0.00148 0.00000 -0.05352 -0.05418 -2.71521 D31 -2.98182 0.00059 0.00000 0.01599 0.01522 -2.96659 D32 0.01768 -0.00034 0.00000 -0.02118 -0.02188 -0.00420 D33 -1.21270 0.00163 0.00000 0.01279 0.01309 -1.19962 D34 1.78679 0.00070 0.00000 -0.02438 -0.02401 1.76278 D35 -0.63552 0.00069 0.00000 -0.09193 -0.09236 -0.72787 D36 -2.82244 0.00090 0.00000 -0.07758 -0.07744 -2.89989 D37 1.45583 0.00068 0.00000 -0.09592 -0.09634 1.35950 D38 2.94472 -0.00011 0.00000 -0.11108 -0.11167 2.83305 D39 0.75779 0.00010 0.00000 -0.09674 -0.09676 0.66103 D40 -1.24712 -0.00012 0.00000 -0.11507 -0.11565 -1.36277 D41 1.15149 0.00043 0.00000 -0.14263 -0.14293 1.00856 D42 -1.03544 0.00064 0.00000 -0.12829 -0.12801 -1.16345 D43 -3.04035 0.00042 0.00000 -0.14663 -0.14691 3.09593 D44 -1.33640 -0.00010 0.00000 0.00821 0.01089 -1.32552 D45 0.88346 -0.00028 0.00000 0.02759 0.03023 0.91369 D46 2.84184 0.00098 0.00000 0.03431 0.03120 2.87304 D47 2.83902 -0.00027 0.00000 0.02708 0.03019 2.86921 D48 -1.22430 -0.00046 0.00000 0.04646 0.04953 -1.17477 D49 0.73407 0.00080 0.00000 0.05318 0.05051 0.78458 D50 0.79080 -0.00039 0.00000 -0.01109 -0.00889 0.78191 D51 3.01066 -0.00058 0.00000 0.00828 0.01045 3.02111 D52 -1.31415 0.00068 0.00000 0.01500 0.01142 -1.30272 D53 0.06409 -0.00031 0.00000 0.16578 0.16539 0.22948 D54 2.26217 -0.00169 0.00000 0.13757 0.13683 2.39900 D55 -2.00812 -0.00037 0.00000 0.17216 0.17204 -1.83608 D56 -2.11865 0.00066 0.00000 0.20368 0.20411 -1.91454 D57 0.07944 -0.00072 0.00000 0.17547 0.17555 0.25499 D58 2.09233 0.00061 0.00000 0.21006 0.21075 2.30309 D59 2.13304 0.00030 0.00000 0.21953 0.21925 2.35229 D60 -1.95206 -0.00108 0.00000 0.19132 0.19070 -1.76136 D61 0.06084 0.00024 0.00000 0.22591 0.22590 0.28674 D62 0.17431 -0.00026 0.00000 -0.03638 -0.03753 0.13678 D63 -1.59299 -0.00145 0.00000 -0.07641 -0.07767 -1.67065 D64 1.94035 -0.00122 0.00000 0.01201 0.01145 1.95181 D65 1.98596 -0.00047 0.00000 -0.05194 -0.05212 1.93384 D66 0.21866 -0.00166 0.00000 -0.09197 -0.09226 0.12641 D67 -2.53118 -0.00142 0.00000 -0.00355 -0.00314 -2.53432 D68 -1.78748 0.00196 0.00000 0.05101 0.04973 -1.73775 D69 2.72841 0.00077 0.00000 0.01098 0.00960 2.73801 D70 -0.02144 0.00100 0.00000 0.09940 0.09872 0.07728 D71 1.30641 -0.00264 0.00000 -0.21993 -0.21949 1.08692 D72 -1.89638 -0.00246 0.00000 -0.15799 -0.15766 -2.05404 D73 -0.45520 0.00081 0.00000 -0.08728 -0.08732 -0.54251 D74 2.62519 0.00099 0.00000 -0.02533 -0.02549 2.59971 D75 -3.01118 -0.00131 0.00000 -0.18609 -0.18739 3.08462 D76 0.06922 -0.00113 0.00000 -0.12415 -0.12556 -0.05635 D77 -1.25930 -0.00049 0.00000 -0.07056 -0.07124 -1.33055 D78 1.89043 -0.00126 0.00000 -0.07469 -0.07572 1.81470 D79 3.10042 0.00036 0.00000 -0.03865 -0.03686 3.06355 D80 -0.03304 -0.00041 0.00000 -0.04278 -0.04134 -0.07438 D81 0.33371 0.00068 0.00000 0.03399 0.03222 0.36593 D82 -2.79975 -0.00009 0.00000 0.02986 0.02774 -2.77201 D83 -0.09035 0.00095 0.00000 0.09959 0.09948 0.00913 D84 3.00234 0.00115 0.00000 0.15002 0.14887 -3.13198 D85 0.07656 -0.00040 0.00000 -0.03688 -0.03742 0.03914 D86 -3.05865 -0.00100 0.00000 -0.04006 -0.04091 -3.09956 Item Value Threshold Converged? Maximum Force 0.006958 0.000450 NO RMS Force 0.001341 0.000300 NO Maximum Displacement 0.499714 0.001800 NO RMS Displacement 0.095171 0.001200 NO Predicted change in Energy=-4.934098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.204519 2.787520 -0.026868 2 6 0 -1.237575 2.990713 -1.009134 3 6 0 -1.508469 4.871138 0.931263 4 6 0 -2.328858 3.736822 0.988436 5 1 0 -2.738824 1.828492 0.042627 6 1 0 -2.926079 3.511184 1.883746 7 6 0 -0.848734 4.371353 -1.445591 8 1 0 0.248740 4.393019 -1.694962 9 1 0 -1.375612 4.606425 -2.411419 10 6 0 -1.170957 5.434598 -0.404322 11 1 0 -0.322929 6.166115 -0.314050 12 1 0 -2.075248 6.014082 -0.746417 13 1 0 -1.459097 5.555522 1.793532 14 1 0 -1.007497 2.184559 -1.725551 15 6 0 0.292569 3.746674 1.335418 16 1 0 -0.017420 3.694082 2.381772 17 6 0 0.394167 2.667854 0.440554 18 1 0 0.077348 1.638825 0.618227 19 6 0 1.312012 4.750120 0.927309 20 6 0 1.550665 2.958243 -0.453662 21 8 0 2.123431 2.353233 -1.344307 22 8 0 1.623888 5.866119 1.307049 23 8 0 2.055781 4.248159 -0.141418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393239 0.000000 3 C 2.396657 2.715607 0.000000 4 C 1.395520 2.395384 1.401064 0.000000 5 H 1.100021 2.170417 3.400168 2.168952 0.000000 6 H 2.166746 3.389793 2.183189 1.099621 2.501248 7 C 2.521797 1.499286 2.516837 2.918542 3.500483 8 H 3.373225 2.155448 3.195847 3.778258 4.303668 9 H 3.111525 2.143824 3.355778 3.636468 3.949380 10 C 2.866661 2.518494 1.488351 2.482529 3.957521 11 H 3.877856 3.376818 2.152505 3.409060 4.977825 12 H 3.308348 3.148250 2.107646 2.874013 4.310695 13 H 3.395784 3.805556 1.101965 2.170791 4.312091 14 H 2.163781 1.102757 3.811475 3.394295 2.500146 15 C 3.001874 2.899956 2.161365 2.644309 3.813145 16 H 3.377396 3.671751 2.390118 2.699251 4.044511 17 C 2.643100 2.206449 2.952165 2.976195 3.267799 18 H 2.634875 2.490969 3.613952 3.213794 2.880645 19 C 4.138629 3.653180 2.823079 3.779741 5.072263 20 C 3.783214 2.843218 3.864645 4.211476 4.463447 21 O 4.544822 3.437307 4.970791 5.213337 5.083352 22 O 5.090561 4.671256 3.308000 4.501069 6.077373 23 O 4.505191 3.630468 3.773941 4.556654 5.373724 6 7 8 9 10 6 H 0.000000 7 C 4.017430 0.000000 8 H 4.864593 1.125658 0.000000 9 H 4.695950 1.125026 1.788120 0.000000 10 C 3.466299 1.522682 2.183158 2.180870 0.000000 11 H 4.319185 2.185870 2.318964 2.817753 1.123574 12 H 3.729098 2.166043 2.988061 2.289808 1.127197 13 H 2.517834 3.502388 4.054345 4.311539 2.219957 14 H 4.297432 2.210351 2.540937 2.543887 3.512139 15 C 3.273501 3.070311 3.098853 4.190559 2.831553 16 H 2.956649 3.974731 4.144770 5.064754 3.481718 17 C 3.717263 2.829180 2.749140 3.876071 3.289119 18 H 3.758702 3.547349 3.600806 4.482912 4.124532 19 C 4.517870 3.231554 2.852082 4.288482 2.899463 20 C 5.080400 2.955997 2.300960 3.887469 3.679945 21 O 6.103993 3.593999 2.792517 4.296383 4.607752 22 O 5.155628 3.990640 3.615678 4.940732 3.305474 23 O 5.428016 3.186260 2.387442 4.129857 3.447984 11 12 13 14 15 11 H 0.000000 12 H 1.811265 0.000000 13 H 2.470952 2.653537 0.000000 14 H 4.279458 4.094392 4.894004 0.000000 15 C 2.992203 3.883521 2.559323 3.674221 0.000000 16 H 3.670386 4.404841 2.426811 4.486537 1.092573 17 C 3.649861 4.324831 3.688328 2.624928 1.405331 18 H 4.639581 5.063477 4.368354 2.639699 2.236897 19 C 2.493801 3.984030 3.012982 4.358886 1.487523 20 C 3.717564 4.750906 4.566662 2.959811 2.324916 21 O 4.645877 5.602517 5.738919 3.158561 3.531949 22 O 2.551088 4.233464 3.136548 5.447452 2.503051 23 O 3.060493 4.533201 4.219905 4.018904 2.354029 16 17 18 19 20 16 H 0.000000 17 C 2.234027 0.000000 18 H 2.709826 1.091257 0.000000 19 C 2.235637 2.327059 3.361560 0.000000 20 C 3.322655 1.490448 2.249550 2.274831 0.000000 21 O 4.501643 2.505009 2.923760 3.400545 1.219568 22 O 2.926887 3.534392 4.553710 1.219394 3.400177 23 O 3.312349 2.365802 3.361530 1.395469 1.420043 21 22 23 21 O 0.000000 22 O 4.429402 0.000000 23 O 2.245498 2.214133 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 2.189508 -1.071692 -0.491745 2 6 0 1.167753 -1.436007 0.382560 3 6 0 1.568145 1.207954 -0.090388 4 6 0 2.381359 0.284282 -0.760083 5 1 0 2.719284 -1.833848 -1.082084 6 1 0 3.028722 0.595063 -1.592851 7 6 0 0.764831 -0.549315 1.522424 8 1 0 -0.345276 -0.631295 1.689900 9 1 0 1.235458 -0.939280 2.466945 10 6 0 1.156664 0.906350 1.307792 11 1 0 0.321361 1.588759 1.622445 12 1 0 2.043727 1.142742 1.961865 13 1 0 1.575410 2.266725 -0.395804 14 1 0 0.889198 -2.497926 0.486519 15 6 0 -0.214756 0.600653 -1.150550 16 1 0 0.156220 1.151568 -2.018067 17 6 0 -0.377815 -0.791868 -1.054354 18 1 0 -0.059290 -1.539406 -1.782758 19 6 0 -1.248500 1.222572 -0.280312 20 6 0 -1.582871 -1.026428 -0.209217 21 8 0 -2.212205 -2.011583 0.138279 22 8 0 -1.528383 2.363737 0.045770 23 8 0 -2.058252 0.225081 0.264343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2294768 0.8814178 0.6773290 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0445008622 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.479421308941E-01 A.U. after 17 cycles Convg = 0.2385D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003331146 -0.000462874 -0.004411102 2 6 -0.001638556 0.004064077 -0.003046265 3 6 -0.008540452 -0.008406936 0.000459413 4 6 0.005308515 0.006923927 0.002465260 5 1 0.000157848 0.000056094 -0.000200883 6 1 -0.000169997 0.001141297 -0.000246484 7 6 -0.001315239 -0.006226098 0.003540945 8 1 -0.001473816 0.001412295 -0.000922589 9 1 -0.002002688 -0.000394478 0.001749459 10 6 -0.000460343 0.000313389 -0.001651884 11 1 -0.000063008 -0.000517805 -0.000942733 12 1 0.001031577 0.001150367 -0.000234777 13 1 0.001003525 0.000699528 -0.001211842 14 1 0.001615806 0.000258133 0.000959894 15 6 -0.000600308 0.000429765 0.005390659 16 1 -0.001759439 -0.000869665 0.000341081 17 6 0.003826722 0.000725179 -0.001795554 18 1 -0.000786304 0.000290789 -0.000366696 19 6 -0.001299450 0.001600578 0.004933376 20 6 -0.001285548 0.002239475 0.000367631 21 8 0.000106457 0.001555993 0.000781081 22 8 0.000498734 0.005920762 0.004234067 23 8 0.004514818 -0.011903791 -0.010192056 ------------------------------------------------------------------- Cartesian Forces: Max 0.011903791 RMS 0.003352807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011218126 RMS 0.001829285 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08122 -0.00357 0.00267 0.00655 0.00815 Eigenvalues --- 0.00995 0.01079 0.01513 0.01758 0.02048 Eigenvalues --- 0.02074 0.02588 0.02664 0.02886 0.03114 Eigenvalues --- 0.03314 0.03418 0.03522 0.03744 0.03809 Eigenvalues --- 0.03914 0.04205 0.04331 0.04569 0.05937 Eigenvalues --- 0.05963 0.06535 0.06675 0.07247 0.07955 Eigenvalues --- 0.08500 0.09539 0.09973 0.10271 0.11482 Eigenvalues --- 0.12573 0.13564 0.15193 0.16186 0.21028 Eigenvalues --- 0.21622 0.26795 0.28186 0.30532 0.31304 Eigenvalues --- 0.33630 0.35404 0.39115 0.39277 0.39886 Eigenvalues --- 0.39916 0.40150 0.40511 0.40648 0.40720 Eigenvalues --- 0.42489 0.43887 0.45547 0.47970 0.49683 Eigenvalues --- 0.66707 0.94672 0.95734 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D74 1 0.65143 0.49812 -0.14831 -0.14658 0.13041 D30 D81 D4 D29 R1 1 -0.11783 -0.11521 0.11193 -0.10925 -0.10780 RFO step: Lambda0=1.396469930D-04 Lambda=-5.41007386D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10172302 RMS(Int)= 0.00372107 Iteration 2 RMS(Cart)= 0.00512933 RMS(Int)= 0.00137445 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00137443 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63284 -0.00404 0.00000 -0.00049 0.00044 2.63328 R2 2.63715 0.00246 0.00000 0.00511 0.00655 2.64370 R3 2.07874 -0.00014 0.00000 -0.00042 -0.00042 2.07832 R4 2.83324 -0.00664 0.00000 -0.05276 -0.05366 2.77958 R5 2.08391 -0.00048 0.00000 -0.00073 -0.00073 2.08318 R6 4.16958 0.00130 0.00000 -0.03457 -0.03400 4.13558 R7 2.64763 -0.00872 0.00000 -0.04780 -0.04736 2.60027 R8 2.81258 0.00163 0.00000 0.00937 0.00879 2.82137 R9 2.08241 -0.00047 0.00000 -0.00018 -0.00018 2.08224 R10 4.08439 0.00268 0.00000 0.00025 -0.00008 4.08430 R11 2.07798 -0.00034 0.00000 -0.00096 -0.00096 2.07703 R12 2.12718 -0.00121 0.00000 -0.00230 -0.00230 2.12489 R13 2.12599 -0.00065 0.00000 0.00105 0.00105 2.12704 R14 2.87745 -0.00102 0.00000 -0.00184 -0.00365 2.87380 R15 2.12325 -0.00046 0.00000 -0.00093 -0.00093 2.12231 R16 2.13009 -0.00016 0.00000 0.00040 0.00040 2.13049 R17 2.06466 0.00087 0.00000 -0.00158 -0.00158 2.06308 R18 2.65569 0.00333 0.00000 0.01511 0.01532 2.67101 R19 2.81101 0.00327 0.00000 0.00897 0.00884 2.81985 R20 2.06218 -0.00011 0.00000 0.00144 0.00144 2.06362 R21 2.81654 -0.00099 0.00000 -0.00717 -0.00715 2.80938 R22 2.30432 0.00686 0.00000 0.00391 0.00391 2.30823 R23 2.63705 0.01122 0.00000 0.07611 0.07620 2.71326 R24 2.30465 -0.00129 0.00000 0.00284 0.00284 2.30749 R25 2.68349 -0.00552 0.00000 -0.04652 -0.04632 2.63717 A1 2.06640 0.00063 0.00000 0.00704 0.00590 2.07231 A2 2.10458 -0.00049 0.00000 -0.00352 -0.00293 2.10164 A3 2.09881 -0.00010 0.00000 -0.00287 -0.00249 2.09632 A4 2.11710 -0.00110 0.00000 -0.00563 -0.00505 2.11206 A5 2.09002 0.00054 0.00000 -0.02580 -0.02521 2.06481 A6 1.59950 -0.00177 0.00000 0.01036 0.00882 1.60832 A7 2.01524 0.00050 0.00000 0.02659 0.02556 2.04079 A8 1.70542 0.00280 0.00000 0.00179 0.00072 1.70614 A9 1.73714 -0.00088 0.00000 -0.00085 0.00132 1.73846 A10 2.06679 -0.00073 0.00000 0.00787 0.00920 2.07599 A11 2.09107 0.00056 0.00000 0.04061 0.04016 2.13123 A12 1.62992 -0.00059 0.00000 -0.03553 -0.03856 1.59137 A13 2.04529 -0.00004 0.00000 -0.03702 -0.03792 2.00737 A14 1.74751 0.00215 0.00000 0.05546 0.05534 1.80285 A15 1.71071 -0.00103 0.00000 -0.04380 -0.03995 1.67076 A16 2.05882 0.00015 0.00000 -0.01000 -0.01137 2.04744 A17 2.09575 0.00088 0.00000 0.01046 0.01090 2.10665 A18 2.11458 -0.00094 0.00000 0.00099 0.00167 2.11625 A19 1.91248 0.00053 0.00000 0.02136 0.02130 1.93378 A20 1.89744 -0.00099 0.00000 0.00568 0.00587 1.90332 A21 1.97041 0.00159 0.00000 -0.00317 -0.00346 1.96695 A22 1.83630 0.00056 0.00000 -0.00317 -0.00342 1.83288 A23 1.92237 -0.00113 0.00000 -0.01046 -0.01127 1.91109 A24 1.91991 -0.00063 0.00000 -0.00994 -0.00897 1.91094 A25 1.97935 -0.00106 0.00000 0.00747 0.00652 1.98587 A26 1.92361 0.00150 0.00000 0.00393 0.00442 1.92803 A27 1.85985 0.00011 0.00000 -0.00871 -0.00863 1.85122 A28 1.92820 -0.00048 0.00000 0.00226 0.00141 1.92960 A29 1.89780 0.00051 0.00000 -0.00668 -0.00528 1.89252 A30 1.87044 -0.00056 0.00000 0.00079 0.00065 1.87109 A31 1.53849 -0.00005 0.00000 0.06011 0.06253 1.60102 A32 1.91830 -0.00192 0.00000 -0.04464 -0.05052 1.86778 A33 1.74043 0.00277 0.00000 -0.04475 -0.04363 1.69680 A34 2.20606 0.00073 0.00000 -0.01201 -0.01232 2.19373 A35 2.08250 0.00013 0.00000 0.03547 0.03576 2.11826 A36 1.86879 -0.00110 0.00000 -0.00964 -0.00964 1.85915 A37 1.82614 0.00027 0.00000 0.05347 0.04830 1.87444 A38 1.60105 -0.00104 0.00000 -0.05659 -0.05433 1.54672 A39 1.72251 0.00043 0.00000 0.03940 0.03993 1.76245 A40 2.21333 -0.00013 0.00000 0.00807 0.00765 2.22097 A41 1.86353 0.00143 0.00000 0.01199 0.01207 1.87560 A42 2.10213 -0.00111 0.00000 -0.03445 -0.03422 2.06791 A43 2.35635 -0.00140 0.00000 -0.01119 -0.01100 2.34536 A44 1.91000 -0.00268 0.00000 -0.01232 -0.01272 1.89729 A45 2.01683 0.00408 0.00000 0.02351 0.02371 2.04054 A46 2.35451 0.00021 0.00000 -0.00454 -0.00463 2.34988 A47 1.89765 0.00227 0.00000 0.01444 0.01403 1.91168 A48 2.03102 -0.00249 0.00000 -0.01001 -0.01004 2.02098 A49 1.88132 0.00015 0.00000 -0.00290 -0.00297 1.87835 D1 -0.55559 -0.00055 0.00000 -0.03378 -0.03424 -0.58983 D2 2.97021 -0.00049 0.00000 -0.02475 -0.02588 2.94433 D3 1.19070 0.00149 0.00000 -0.02600 -0.02864 1.16207 D4 2.76068 -0.00084 0.00000 -0.03773 -0.03712 2.72356 D5 0.00329 -0.00077 0.00000 -0.02870 -0.02877 -0.02547 D6 -1.77621 0.00121 0.00000 -0.02995 -0.03152 -1.80773 D7 0.04478 -0.00020 0.00000 0.01114 0.01100 0.05578 D8 -2.91962 -0.00062 0.00000 0.00209 0.00321 -2.91641 D9 3.01230 0.00004 0.00000 0.01500 0.01382 3.02612 D10 0.04790 -0.00038 0.00000 0.00595 0.00603 0.05393 D11 2.53529 0.00025 0.00000 0.04802 0.04728 2.58257 D12 -1.74969 0.00066 0.00000 0.05876 0.05814 -1.69154 D13 0.38577 0.00021 0.00000 0.04803 0.04859 0.43436 D14 -0.97505 0.00022 0.00000 0.02880 0.02863 -0.94642 D15 1.02317 0.00063 0.00000 0.03954 0.03948 1.06265 D16 -3.12456 0.00018 0.00000 0.02881 0.02993 -3.09463 D17 0.84798 0.00082 0.00000 0.03576 0.03742 0.88540 D18 2.84619 0.00123 0.00000 0.04649 0.04828 2.89447 D19 -1.30153 0.00078 0.00000 0.03576 0.03873 -1.26281 D20 -1.15077 0.00041 0.00000 0.14566 0.14841 -1.00236 D21 1.09834 -0.00004 0.00000 0.14721 0.14777 1.24611 D22 -3.07020 -0.00132 0.00000 0.10598 0.10600 -2.96420 D23 0.97672 -0.00069 0.00000 0.14199 0.14496 1.12168 D24 -3.05735 -0.00114 0.00000 0.14354 0.14432 -2.91303 D25 -0.94271 -0.00242 0.00000 0.10231 0.10255 -0.84015 D26 3.02854 0.00035 0.00000 0.16996 0.17214 -3.08250 D27 -1.00553 -0.00010 0.00000 0.17151 0.17150 -0.83402 D28 1.10912 -0.00138 0.00000 0.13028 0.12973 1.23885 D29 0.60558 0.00036 0.00000 -0.01847 -0.01791 0.58767 D30 -2.71521 0.00097 0.00000 -0.00833 -0.00911 -2.72432 D31 -2.96659 -0.00020 0.00000 0.00151 0.00374 -2.96285 D32 -0.00420 0.00042 0.00000 0.01165 0.01254 0.00835 D33 -1.19962 -0.00165 0.00000 -0.06364 -0.06131 -1.26093 D34 1.76278 -0.00103 0.00000 -0.05349 -0.05250 1.71027 D35 -0.72787 -0.00019 0.00000 0.03343 0.03273 -0.69514 D36 -2.89989 0.00006 0.00000 0.02184 0.02247 -2.87742 D37 1.35950 -0.00011 0.00000 0.02374 0.02425 1.38374 D38 2.83305 0.00019 0.00000 -0.00481 -0.00580 2.82725 D39 0.66103 0.00044 0.00000 -0.01640 -0.01607 0.64497 D40 -1.36277 0.00027 0.00000 -0.01450 -0.01429 -1.37706 D41 1.00856 0.00016 0.00000 0.02612 0.02257 1.03113 D42 -1.16345 0.00041 0.00000 0.01453 0.01230 -1.15115 D43 3.09593 0.00024 0.00000 0.01643 0.01408 3.11001 D44 -1.32552 0.00074 0.00000 0.17571 0.17430 -1.15122 D45 0.91369 0.00104 0.00000 0.17788 0.17421 1.08789 D46 2.87304 0.00045 0.00000 0.13161 0.13101 3.00405 D47 2.86921 0.00126 0.00000 0.16669 0.16574 3.03495 D48 -1.17477 0.00156 0.00000 0.16886 0.16565 -1.00913 D49 0.78458 0.00097 0.00000 0.12258 0.12245 0.90703 D50 0.78191 0.00104 0.00000 0.20343 0.20384 0.98574 D51 3.02111 0.00134 0.00000 0.20560 0.20374 -3.05833 D52 -1.30272 0.00074 0.00000 0.15932 0.16054 -1.14218 D53 0.22948 -0.00037 0.00000 -0.05277 -0.05313 0.17635 D54 2.39900 0.00045 0.00000 -0.04023 -0.04122 2.35779 D55 -1.83608 -0.00020 0.00000 -0.04196 -0.04276 -1.87885 D56 -1.91454 -0.00135 0.00000 -0.07047 -0.06992 -1.98446 D57 0.25499 -0.00053 0.00000 -0.05794 -0.05801 0.19697 D58 2.30309 -0.00118 0.00000 -0.05967 -0.05956 2.24353 D59 2.35229 -0.00100 0.00000 -0.05480 -0.05436 2.29793 D60 -1.76136 -0.00018 0.00000 -0.04227 -0.04245 -1.80382 D61 0.28674 -0.00083 0.00000 -0.04400 -0.04400 0.24274 D62 0.13678 0.00007 0.00000 -0.16699 -0.16681 -0.03003 D63 -1.67065 0.00128 0.00000 -0.14004 -0.13826 -1.80891 D64 1.95181 0.00113 0.00000 -0.09945 -0.09813 1.85367 D65 1.93384 -0.00121 0.00000 -0.12953 -0.13135 1.80249 D66 0.12641 0.00000 0.00000 -0.10258 -0.10280 0.02361 D67 -2.53432 -0.00015 0.00000 -0.06199 -0.06267 -2.59699 D68 -1.73775 -0.00175 0.00000 -0.09154 -0.09296 -1.83071 D69 2.73801 -0.00054 0.00000 -0.06459 -0.06441 2.67359 D70 0.07728 -0.00069 0.00000 -0.02400 -0.02428 0.05300 D71 1.08692 0.00145 0.00000 0.11129 0.11375 1.20067 D72 -2.05404 0.00166 0.00000 0.11020 0.11292 -1.94112 D73 -0.54251 -0.00010 0.00000 0.05964 0.05925 -0.48326 D74 2.59971 0.00010 0.00000 0.05855 0.05842 2.65813 D75 3.08462 0.00014 0.00000 0.04061 0.03936 3.12398 D76 -0.05635 0.00034 0.00000 0.03952 0.03853 -0.01781 D77 -1.33055 0.00070 0.00000 0.03780 0.03554 -1.29501 D78 1.81470 0.00163 0.00000 0.07650 0.07360 1.88831 D79 3.06355 -0.00012 0.00000 -0.03737 -0.03633 3.02722 D80 -0.07438 0.00081 0.00000 0.00133 0.00174 -0.07264 D81 0.36593 -0.00052 0.00000 -0.01286 -0.01269 0.35323 D82 -2.77201 0.00041 0.00000 0.02583 0.02537 -2.74663 D83 0.00913 0.00034 0.00000 -0.03716 -0.03633 -0.02720 D84 -3.13198 0.00051 0.00000 -0.03800 -0.03698 3.11423 D85 0.03914 -0.00074 0.00000 0.02221 0.02139 0.06052 D86 -3.09956 -0.00001 0.00000 0.05280 0.05147 -3.04810 Item Value Threshold Converged? Maximum Force 0.011218 0.000450 NO RMS Force 0.001829 0.000300 NO Maximum Displacement 0.594000 0.001800 NO RMS Displacement 0.101683 0.001200 NO Predicted change in Energy=-4.404053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.208409 2.812402 0.010708 2 6 0 -1.265911 2.964677 -1.004313 3 6 0 -1.462466 4.885193 0.884805 4 6 0 -2.286166 3.789930 1.008483 5 1 0 -2.763780 1.869201 0.117905 6 1 0 -2.858611 3.607998 1.928951 7 6 0 -0.900581 4.298464 -1.505374 8 1 0 0.174241 4.320527 -1.834981 9 1 0 -1.495421 4.517130 -2.435578 10 6 0 -1.139808 5.396161 -0.480429 11 1 0 -0.262681 6.096423 -0.440516 12 1 0 -2.034079 6.000056 -0.806985 13 1 0 -1.335450 5.617372 1.698378 14 1 0 -1.077652 2.110496 -1.675252 15 6 0 0.269352 3.695956 1.392574 16 1 0 -0.100160 3.530825 2.406517 17 6 0 0.400034 2.706992 0.391237 18 1 0 0.137601 1.649762 0.468075 19 6 0 1.301359 4.733655 1.101355 20 6 0 1.551007 3.091161 -0.467739 21 8 0 2.149707 2.558086 -1.388825 22 8 0 1.618856 5.792304 1.621380 23 8 0 2.045797 4.330078 -0.058145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393470 0.000000 3 C 2.370008 2.701070 0.000000 4 C 1.398986 2.402771 1.376001 0.000000 5 H 1.099798 2.168652 3.373093 2.170355 0.000000 6 H 2.176095 3.399205 2.161177 1.099115 2.512428 7 C 2.493451 1.470889 2.524465 2.915121 3.465236 8 H 3.370168 2.145315 3.224111 3.797423 4.295897 9 H 3.065740 2.123983 3.340882 3.607721 3.891084 10 C 2.838826 2.490476 1.493004 2.472039 3.928707 11 H 3.843729 3.336490 2.159407 3.393228 4.943352 12 H 3.295474 3.137284 2.105188 2.871259 4.295561 13 H 3.387941 3.787633 1.101872 2.172409 4.311242 14 H 2.147963 1.102373 3.794854 3.388722 2.473189 15 C 2.971451 2.938854 2.161321 2.585930 3.763204 16 H 3.271200 3.648734 2.450673 2.607731 3.885050 17 C 2.638161 2.188455 2.908105 2.961321 3.284254 18 H 2.657947 2.422142 3.633440 3.278263 2.930663 19 C 4.147191 3.762179 2.776433 3.710738 5.069282 20 C 3.799977 2.870355 3.758849 4.170301 4.522560 21 O 4.584380 3.461157 4.861338 5.190520 5.185282 22 O 5.110972 4.817843 3.295442 4.431066 6.071134 23 O 4.517339 3.704991 3.674944 4.493925 5.405454 6 7 8 9 10 6 H 0.000000 7 C 4.013130 0.000000 8 H 4.886007 1.124441 0.000000 9 H 4.661965 1.125579 1.785255 0.000000 10 C 3.457878 1.520750 2.172216 2.172962 0.000000 11 H 4.306446 2.184833 2.299834 2.827381 1.123081 12 H 3.726545 2.160552 2.958762 2.267496 1.127408 13 H 2.531949 3.491799 4.055318 4.280854 2.198730 14 H 4.290059 2.201685 2.544993 2.558225 3.496722 15 C 3.174837 3.182744 3.288806 4.294589 2.895612 16 H 2.800549 4.066059 4.323105 5.134728 3.590934 17 C 3.714181 2.796697 2.758718 3.854897 3.219091 18 H 3.866023 3.462361 3.526811 4.395424 4.070250 19 C 4.388321 3.439908 3.172245 4.514283 2.983328 20 C 5.045391 2.923106 2.296994 3.896986 3.543116 21 O 6.098622 3.513794 2.684720 4.268547 4.438554 22 O 4.991342 4.284356 4.024857 5.271024 3.490667 23 O 5.340708 3.282775 2.580690 4.269356 3.385696 11 12 13 14 15 11 H 0.000000 12 H 1.811474 0.000000 13 H 2.440327 2.628949 0.000000 14 H 4.251631 4.098454 4.872989 0.000000 15 C 3.066842 3.930996 2.522053 3.706704 0.000000 16 H 3.835923 4.490406 2.526081 4.430989 1.091737 17 C 3.552358 4.266722 3.631919 2.609548 1.413436 18 H 4.556155 5.026632 4.407432 2.506584 2.249214 19 C 2.584710 4.046070 2.844320 4.500022 1.492202 20 C 3.510243 4.629212 4.405161 3.054446 2.338628 21 O 4.386198 5.448831 5.571030 3.270814 3.544948 22 O 2.807861 4.391361 2.960482 5.629800 2.503635 23 O 2.931766 4.471575 4.021857 4.159028 2.379590 16 17 18 19 20 16 H 0.000000 17 C 2.233886 0.000000 18 H 2.711546 1.092021 0.000000 19 C 2.261527 2.328952 3.356452 0.000000 20 C 3.343801 1.486662 2.225105 2.285206 0.000000 21 O 4.518046 2.500429 2.884735 3.413765 1.221069 22 O 2.947159 3.538069 4.548063 1.221462 3.415435 23 O 3.364297 2.354758 3.331998 1.435793 1.395529 21 22 23 21 O 0.000000 22 O 4.450090 0.000000 23 O 2.218437 2.267419 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 2.276848 -0.760832 -0.655242 2 6 0 1.343131 -1.398499 0.159198 3 6 0 1.397173 1.301626 0.112465 4 6 0 2.281538 0.637225 -0.705978 5 1 0 2.884733 -1.340725 -1.364999 6 1 0 2.849104 1.168686 -1.482812 7 6 0 0.908264 -0.796298 1.428749 8 1 0 -0.160688 -1.064190 1.652229 9 1 0 1.503837 -1.245607 2.271567 10 6 0 1.066664 0.716088 1.445495 11 1 0 0.149524 1.203979 1.872259 12 1 0 1.929070 0.976717 2.123269 13 1 0 1.214729 2.384435 0.021028 14 1 0 1.215781 -2.488441 0.054158 15 6 0 -0.269819 0.696925 -1.123165 16 1 0 0.092734 1.293989 -1.962187 17 6 0 -0.326611 -0.714686 -1.079226 18 1 0 -0.003971 -1.413661 -1.853724 19 6 0 -1.356102 1.193359 -0.228621 20 6 0 -1.484450 -1.088237 -0.224806 21 8 0 -2.036352 -2.139423 0.060537 22 8 0 -1.743175 2.300703 0.111869 23 8 0 -2.057307 0.064319 0.314593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2166845 0.8830953 0.6774121 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7005412332 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.471496444509E-01 A.U. after 16 cycles Convg = 0.4913D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001331932 -0.004032529 -0.001282661 2 6 -0.008812338 -0.013455123 0.003814707 3 6 0.009493001 0.018358927 -0.001038546 4 6 -0.010897432 -0.012241223 0.001148497 5 1 0.000487680 -0.000330835 0.000383971 6 1 -0.000996013 -0.000552907 -0.000112020 7 6 0.005256447 0.012062293 -0.003473418 8 1 0.000396110 -0.000009551 -0.001604520 9 1 -0.001978461 -0.000386532 0.000530532 10 6 -0.001109010 0.002551601 0.000854341 11 1 0.000285735 -0.001257639 0.000002092 12 1 0.001187423 0.001607793 0.000009918 13 1 -0.001404769 0.000143811 0.001328669 14 1 0.002767995 0.000306373 -0.001084982 15 6 0.009014707 -0.003840446 -0.011751210 16 1 -0.000564876 0.001654198 -0.000116058 17 6 0.002023715 -0.001290565 0.006225101 18 1 -0.001898277 0.000039743 0.002232739 19 6 0.005245912 -0.002555947 -0.007484253 20 6 -0.000838766 -0.003817941 -0.000102690 21 8 -0.000600927 -0.002132361 -0.003188057 22 8 0.000469487 -0.006652964 -0.006131952 23 8 -0.006195411 0.015831825 0.020839799 ------------------------------------------------------------------- Cartesian Forces: Max 0.020839799 RMS 0.005932115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019558176 RMS 0.002936099 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08033 -0.00492 0.00360 0.00670 0.00815 Eigenvalues --- 0.01010 0.01102 0.01511 0.01772 0.02042 Eigenvalues --- 0.02069 0.02614 0.02663 0.02889 0.03142 Eigenvalues --- 0.03306 0.03521 0.03524 0.03748 0.03813 Eigenvalues --- 0.03918 0.04200 0.04329 0.04578 0.05905 Eigenvalues --- 0.06051 0.06532 0.06671 0.07282 0.07951 Eigenvalues --- 0.08533 0.09544 0.09992 0.10258 0.11495 Eigenvalues --- 0.12536 0.13520 0.15161 0.16140 0.21545 Eigenvalues --- 0.21656 0.27191 0.28253 0.30444 0.31294 Eigenvalues --- 0.33515 0.35351 0.39099 0.39350 0.39890 Eigenvalues --- 0.39918 0.40150 0.40524 0.40646 0.40745 Eigenvalues --- 0.42470 0.44016 0.45591 0.47903 0.49864 Eigenvalues --- 0.66443 0.94783 0.95800 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D74 1 0.65154 0.49755 -0.14882 -0.14789 0.13641 D30 D81 D29 D4 R1 1 -0.11899 -0.11436 -0.11079 0.11075 -0.11005 RFO step: Lambda0=1.090089162D-04 Lambda=-9.79427220D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10782378 RMS(Int)= 0.00499709 Iteration 2 RMS(Cart)= 0.00594215 RMS(Int)= 0.00125228 Iteration 3 RMS(Cart)= 0.00001587 RMS(Int)= 0.00125218 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00125218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63328 0.00078 0.00000 -0.00994 -0.00977 2.62351 R2 2.64370 0.00159 0.00000 -0.00364 -0.00347 2.64023 R3 2.07832 0.00007 0.00000 0.00006 0.00006 2.07837 R4 2.77958 0.01429 0.00000 0.11126 0.11107 2.89064 R5 2.08318 0.00090 0.00000 -0.00370 -0.00370 2.07948 R6 4.13558 0.00399 0.00000 0.03441 0.03416 4.16974 R7 2.60027 0.01862 0.00000 0.06433 0.06432 2.66459 R8 2.82137 0.00065 0.00000 -0.00872 -0.00775 2.81362 R9 2.08224 0.00091 0.00000 0.00177 0.00177 2.08401 R10 4.08430 0.00433 0.00000 -0.01828 -0.01870 4.06560 R11 2.07703 0.00052 0.00000 0.00088 0.00088 2.07791 R12 2.12489 0.00085 0.00000 -0.00452 -0.00452 2.12037 R13 2.12704 0.00053 0.00000 -0.00026 -0.00026 2.12677 R14 2.87380 0.00185 0.00000 0.00478 0.00572 2.87952 R15 2.12231 -0.00056 0.00000 -0.00026 -0.00026 2.12206 R16 2.13049 -0.00008 0.00000 -0.00153 -0.00153 2.12896 R17 2.06308 -0.00017 0.00000 0.00428 0.00428 2.06737 R18 2.67101 -0.00511 0.00000 -0.01951 -0.02089 2.65012 R19 2.81985 -0.00296 0.00000 -0.01917 -0.01911 2.80074 R20 2.06362 0.00057 0.00000 0.00225 0.00225 2.06587 R21 2.80938 0.00005 0.00000 -0.00245 -0.00266 2.80673 R22 2.30823 -0.00825 0.00000 -0.00326 -0.00326 2.30497 R23 2.71326 -0.01956 0.00000 -0.12625 -0.12597 2.58729 R24 2.30749 0.00304 0.00000 -0.00311 -0.00311 2.30438 R25 2.63717 0.00894 0.00000 0.08285 0.08297 2.72014 A1 2.07231 -0.00075 0.00000 -0.00823 -0.00915 2.06316 A2 2.10164 0.00032 0.00000 0.00407 0.00437 2.10601 A3 2.09632 0.00038 0.00000 0.00484 0.00536 2.10168 A4 2.11206 0.00060 0.00000 -0.03861 -0.03924 2.07282 A5 2.06481 -0.00027 0.00000 0.06903 0.06840 2.13321 A6 1.60832 0.00176 0.00000 0.05257 0.05187 1.66019 A7 2.04079 -0.00020 0.00000 -0.03910 -0.03798 2.00281 A8 1.70614 -0.00236 0.00000 -0.02112 -0.02227 1.68387 A9 1.73846 0.00027 0.00000 -0.00787 -0.00887 1.72959 A10 2.07599 0.00030 0.00000 -0.00366 -0.00427 2.07172 A11 2.13123 -0.00011 0.00000 -0.01711 -0.01699 2.11424 A12 1.59137 -0.00136 0.00000 0.00042 0.00023 1.59159 A13 2.00737 -0.00013 0.00000 0.01328 0.01375 2.02112 A14 1.80285 -0.00004 0.00000 0.00431 0.00264 1.80549 A15 1.67076 0.00129 0.00000 0.01275 0.01410 1.68486 A16 2.04744 -0.00044 0.00000 0.02391 0.02281 2.07025 A17 2.10665 -0.00086 0.00000 -0.01187 -0.01157 2.09508 A18 2.11625 0.00115 0.00000 -0.01344 -0.01273 2.10352 A19 1.93378 -0.00016 0.00000 -0.01940 -0.01817 1.91560 A20 1.90332 -0.00094 0.00000 -0.03291 -0.03211 1.87120 A21 1.96695 0.00098 0.00000 0.02117 0.01749 1.98443 A22 1.83288 0.00033 0.00000 0.02519 0.02432 1.85720 A23 1.91109 -0.00059 0.00000 0.01278 0.01334 1.92443 A24 1.91094 0.00033 0.00000 -0.00695 -0.00505 1.90590 A25 1.98587 -0.00095 0.00000 -0.00552 -0.00815 1.97772 A26 1.92803 0.00038 0.00000 0.00895 0.00942 1.93745 A27 1.85122 0.00049 0.00000 0.00917 0.01012 1.86134 A28 1.92960 -0.00019 0.00000 -0.01689 -0.01620 1.91341 A29 1.89252 0.00074 0.00000 0.01497 0.01587 1.90839 A30 1.87109 -0.00041 0.00000 -0.00965 -0.01002 1.86107 A31 1.60102 -0.00078 0.00000 -0.01264 -0.01084 1.59017 A32 1.86778 0.00226 0.00000 0.02422 0.01981 1.88760 A33 1.69680 -0.00173 0.00000 -0.01318 -0.01114 1.68566 A34 2.19373 -0.00103 0.00000 -0.02482 -0.02379 2.16994 A35 2.11826 -0.00119 0.00000 -0.00083 -0.00113 2.11713 A36 1.85915 0.00227 0.00000 0.02677 0.02622 1.88536 A37 1.87444 0.00037 0.00000 -0.01020 -0.01407 1.86037 A38 1.54672 -0.00126 0.00000 -0.03552 -0.03531 1.51141 A39 1.76245 0.00159 0.00000 0.07886 0.08096 1.84340 A40 2.22097 0.00087 0.00000 -0.02275 -0.02234 2.19863 A41 1.87560 -0.00318 0.00000 -0.02341 -0.02375 1.85185 A42 2.06791 0.00226 0.00000 0.03678 0.03648 2.10438 A43 2.34536 0.00270 0.00000 0.01355 0.01390 2.35926 A44 1.89729 0.00321 0.00000 0.01279 0.01206 1.90934 A45 2.04054 -0.00591 0.00000 -0.02634 -0.02597 2.01457 A46 2.34988 -0.00089 0.00000 0.01334 0.01379 2.36367 A47 1.91168 -0.00249 0.00000 -0.01921 -0.02032 1.89136 A48 2.02098 0.00338 0.00000 0.00653 0.00704 2.02802 A49 1.87835 0.00021 0.00000 0.00821 0.00746 1.88582 D1 -0.58983 0.00068 0.00000 -0.01247 -0.01161 -0.60143 D2 2.94433 0.00035 0.00000 0.02043 0.02188 2.96621 D3 1.16207 -0.00091 0.00000 -0.01055 -0.01331 1.14876 D4 2.72356 0.00095 0.00000 -0.01737 -0.01597 2.70759 D5 -0.02547 0.00062 0.00000 0.01554 0.01752 -0.00795 D6 -1.80773 -0.00064 0.00000 -0.01545 -0.01768 -1.82541 D7 0.05578 -0.00034 0.00000 -0.05698 -0.05606 -0.00028 D8 -2.91641 0.00051 0.00000 -0.04658 -0.04531 -2.96172 D9 3.02612 -0.00061 0.00000 -0.05218 -0.05180 2.97432 D10 0.05393 0.00023 0.00000 -0.04177 -0.04105 0.01288 D11 2.58257 0.00114 0.00000 0.14047 0.13935 2.72192 D12 -1.69154 0.00090 0.00000 0.14090 0.14060 -1.55095 D13 0.43436 0.00131 0.00000 0.12291 0.12297 0.55733 D14 -0.94642 0.00145 0.00000 0.13132 0.13155 -0.81487 D15 1.06265 0.00121 0.00000 0.13175 0.13279 1.19544 D16 -3.09463 0.00162 0.00000 0.11376 0.11516 -2.97947 D17 0.88540 0.00038 0.00000 0.09953 0.10014 0.98554 D18 2.89447 0.00015 0.00000 0.09996 0.10138 2.99585 D19 -1.26281 0.00056 0.00000 0.08197 0.08375 -1.17905 D20 -1.00236 -0.00217 0.00000 0.12681 0.12597 -0.87639 D21 1.24611 -0.00164 0.00000 0.08660 0.08715 1.33327 D22 -2.96420 0.00053 0.00000 0.12302 0.12309 -2.84110 D23 1.12168 -0.00154 0.00000 0.09446 0.09218 1.21386 D24 -2.91303 -0.00101 0.00000 0.05424 0.05336 -2.85966 D25 -0.84015 0.00117 0.00000 0.09066 0.08930 -0.75085 D26 -3.08250 -0.00231 0.00000 0.04595 0.04509 -3.03741 D27 -0.83402 -0.00178 0.00000 0.00574 0.00627 -0.82775 D28 1.23885 0.00039 0.00000 0.04216 0.04221 1.28107 D29 0.58767 0.00135 0.00000 0.04962 0.04964 0.63730 D30 -2.72432 0.00029 0.00000 0.03934 0.03898 -2.68534 D31 -2.96285 0.00147 0.00000 0.03143 0.03226 -2.93059 D32 0.00835 0.00041 0.00000 0.02115 0.02160 0.02995 D33 -1.26093 0.00212 0.00000 0.04504 0.04722 -1.21371 D34 1.71027 0.00106 0.00000 0.03476 0.03656 1.74683 D35 -0.69514 0.00046 0.00000 0.07112 0.07127 -0.62388 D36 -2.87742 0.00113 0.00000 0.09071 0.09153 -2.78589 D37 1.38374 0.00115 0.00000 0.09253 0.09291 1.47665 D38 2.82725 0.00035 0.00000 0.09470 0.09450 2.92174 D39 0.64497 0.00102 0.00000 0.11429 0.11476 0.75973 D40 -1.37706 0.00104 0.00000 0.11611 0.11614 -1.26091 D41 1.03113 -0.00108 0.00000 0.07300 0.07171 1.10283 D42 -1.15115 -0.00041 0.00000 0.09259 0.09197 -1.05918 D43 3.11001 -0.00039 0.00000 0.09441 0.09335 -3.07982 D44 -1.15122 -0.00078 0.00000 0.11373 0.11368 -1.03753 D45 1.08789 -0.00158 0.00000 0.08842 0.08879 1.17668 D46 3.00405 0.00076 0.00000 0.11821 0.11770 3.12175 D47 3.03495 -0.00070 0.00000 0.11673 0.11764 -3.13060 D48 -1.00913 -0.00150 0.00000 0.09141 0.09274 -0.91639 D49 0.90703 0.00084 0.00000 0.12121 0.12165 1.02868 D50 0.98574 -0.00096 0.00000 0.09765 0.09785 1.08359 D51 -3.05833 -0.00176 0.00000 0.07233 0.07295 -2.98538 D52 -1.14218 0.00058 0.00000 0.10213 0.10186 -1.04032 D53 0.17635 0.00007 0.00000 -0.13286 -0.13244 0.04391 D54 2.35779 -0.00029 0.00000 -0.13867 -0.13879 2.21900 D55 -1.87885 -0.00046 0.00000 -0.15105 -0.15085 -2.02969 D56 -1.98446 0.00002 0.00000 -0.13218 -0.13144 -2.11590 D57 0.19697 -0.00035 0.00000 -0.13799 -0.13779 0.05919 D58 2.24353 -0.00051 0.00000 -0.15037 -0.14984 2.09368 D59 2.29793 -0.00023 0.00000 -0.16552 -0.16532 2.13261 D60 -1.80382 -0.00060 0.00000 -0.17133 -0.17167 -1.97549 D61 0.24274 -0.00076 0.00000 -0.18371 -0.18373 0.05900 D62 -0.03003 -0.00129 0.00000 -0.14869 -0.14814 -0.17818 D63 -1.80891 -0.00032 0.00000 -0.08138 -0.08024 -1.88916 D64 1.85367 -0.00069 0.00000 -0.07380 -0.07296 1.78071 D65 1.80249 -0.00099 0.00000 -0.15817 -0.15867 1.64382 D66 0.02361 -0.00002 0.00000 -0.09086 -0.09077 -0.06716 D67 -2.59699 -0.00039 0.00000 -0.08328 -0.08349 -2.68047 D68 -1.83071 -0.00108 0.00000 -0.15342 -0.15395 -1.98466 D69 2.67359 -0.00012 0.00000 -0.08611 -0.08605 2.58755 D70 0.05300 -0.00048 0.00000 -0.07853 -0.07876 -0.02577 D71 1.20067 -0.00169 0.00000 0.04054 0.04379 1.24446 D72 -1.94112 -0.00189 0.00000 0.03330 0.03759 -1.90353 D73 -0.48326 0.00057 0.00000 0.06400 0.06381 -0.41945 D74 2.65813 0.00036 0.00000 0.05676 0.05761 2.71574 D75 3.12398 0.00066 0.00000 0.06825 0.06740 -3.09181 D76 -0.01781 0.00045 0.00000 0.06101 0.06120 0.04339 D77 -1.29501 0.00079 0.00000 0.10930 0.10569 -1.18932 D78 1.88831 0.00060 0.00000 0.08826 0.08364 1.97195 D79 3.02722 0.00079 0.00000 0.09536 0.09596 3.12319 D80 -0.07264 0.00060 0.00000 0.07432 0.07392 0.00127 D81 0.35323 0.00075 0.00000 0.12084 0.12195 0.47518 D82 -2.74663 0.00056 0.00000 0.09980 0.09990 -2.64673 D83 -0.02720 -0.00026 0.00000 -0.01649 -0.01464 -0.04184 D84 3.11423 -0.00043 0.00000 -0.02229 -0.01947 3.09476 D85 0.06052 -0.00009 0.00000 -0.03297 -0.03476 0.02576 D86 -3.04810 -0.00016 0.00000 -0.04992 -0.05234 -3.10044 Item Value Threshold Converged? Maximum Force 0.019558 0.000450 NO RMS Force 0.002936 0.000300 NO Maximum Displacement 0.478184 0.001800 NO RMS Displacement 0.107459 0.001200 NO Predicted change in Energy=-9.074169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245911 2.786992 0.053207 2 6 0 -1.315764 2.874702 -0.973687 3 6 0 -1.408976 4.909275 0.842372 4 6 0 -2.299208 3.825336 0.986499 5 1 0 -2.810708 1.858237 0.220657 6 1 0 -2.898695 3.712876 1.901403 7 6 0 -0.982748 4.252159 -1.549518 8 1 0 0.036905 4.231251 -2.017353 9 1 0 -1.711529 4.449259 -2.384170 10 6 0 -1.072198 5.380433 -0.529277 11 1 0 -0.114221 5.966339 -0.529791 12 1 0 -1.887656 6.095463 -0.834209 13 1 0 -1.274238 5.647836 1.650186 14 1 0 -1.103282 2.030359 -1.646627 15 6 0 0.264188 3.663236 1.368234 16 1 0 -0.182707 3.437014 2.340834 17 6 0 0.447478 2.722843 0.344153 18 1 0 0.227258 1.653885 0.406981 19 6 0 1.305816 4.707595 1.223614 20 6 0 1.593858 3.211766 -0.463776 21 8 0 2.200004 2.811130 -1.443100 22 8 0 1.625519 5.703375 1.851286 23 8 0 2.063596 4.443486 0.114314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388301 0.000000 3 C 2.413985 2.728781 0.000000 4 C 1.397151 2.390229 1.410039 0.000000 5 H 1.099828 2.166684 3.414706 2.172010 0.000000 6 H 2.167767 3.387381 2.184532 1.099582 2.504463 7 C 2.512175 1.529663 2.516865 2.889052 3.493683 8 H 3.403579 2.181554 3.275411 3.826920 4.329987 9 H 2.998250 2.150656 3.273183 3.477938 3.834934 10 C 2.905654 2.556465 1.488903 2.494285 3.998836 11 H 3.871981 3.346486 2.162546 3.414264 4.970988 12 H 3.444100 3.274113 2.108815 2.939017 4.463054 13 H 3.417443 3.817945 1.102810 2.193753 4.331900 14 H 2.183468 1.100415 3.817948 3.403753 2.536076 15 C 2.966092 2.933024 2.151423 2.596729 3.745657 16 H 3.148425 3.547684 2.432421 2.542557 3.727477 17 C 2.709817 2.206532 2.911207 3.028594 3.373214 18 H 2.743293 2.403654 3.669385 3.381431 3.050527 19 C 4.203966 3.880761 2.748838 3.718979 5.105932 20 C 3.897632 2.973133 3.688437 4.199492 4.658400 21 O 4.691021 3.547536 4.759236 5.212914 5.365010 22 O 5.169753 4.963165 3.294944 4.436031 6.092959 23 O 4.617311 3.881353 3.578517 4.491868 5.518484 6 7 8 9 10 6 H 0.000000 7 C 3.983784 0.000000 8 H 4.923729 1.122052 0.000000 9 H 4.507522 1.125439 1.799751 0.000000 10 C 3.467715 1.523776 2.182910 2.171740 0.000000 11 H 4.329214 2.175453 2.290460 2.879521 1.122945 12 H 3.765965 2.174464 2.929002 2.267903 1.126597 13 H 2.538905 3.502997 4.144472 4.231292 2.205082 14 H 4.317742 2.227186 2.506271 2.600964 3.531634 15 C 3.207891 3.227221 3.440421 4.312983 2.887082 16 H 2.765103 4.054548 4.435407 5.068293 3.578493 17 C 3.821265 2.823180 2.832062 3.884015 3.183565 18 H 4.030425 3.470307 3.543507 4.400401 4.056147 19 C 4.373417 3.624252 3.512962 4.710330 3.029899 20 C 5.101785 2.983312 2.424263 4.018069 3.437334 21 O 6.164055 3.495397 2.650567 4.343866 4.259542 22 O 4.942986 4.524881 4.433645 5.536043 3.612347 23 O 5.324642 3.476371 2.948986 4.527032 3.335459 11 12 13 14 15 11 H 0.000000 12 H 1.804000 0.000000 13 H 2.489856 2.597858 0.000000 14 H 4.209217 4.219044 4.897382 0.000000 15 C 3.008318 3.923890 2.526834 3.691294 0.000000 16 H 3.826573 4.478292 2.560502 4.327353 1.094003 17 C 3.405812 4.268015 3.636704 2.616792 1.402382 18 H 4.426218 5.073561 4.444288 2.475757 2.227749 19 C 2.583674 4.044635 2.778974 4.605391 1.482089 20 C 3.241846 4.535842 4.316161 3.173236 2.308269 21 O 4.018098 5.278878 5.448456 3.400401 3.518105 22 O 2.960637 4.439371 2.907252 5.759583 2.499745 23 O 2.734381 4.386469 3.866588 4.353529 2.327869 16 17 18 19 20 16 H 0.000000 17 C 2.212217 0.000000 18 H 2.662219 1.093213 0.000000 19 C 2.253498 2.334403 3.339958 0.000000 20 C 3.327575 1.485255 2.247845 2.273270 0.000000 21 O 4.515218 2.504679 2.941724 3.392272 1.219425 22 O 2.940362 3.541582 4.521008 1.219738 3.401268 23 O 3.319074 2.371767 3.352561 1.369135 1.439436 21 22 23 21 O 0.000000 22 O 4.421322 0.000000 23 O 2.260250 2.190046 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 2.389540 -0.449338 -0.760675 2 6 0 1.559686 -1.307258 -0.051665 3 6 0 1.206527 1.377788 0.283077 4 6 0 2.214328 0.926713 -0.593894 5 1 0 3.053503 -0.834717 -1.548240 6 1 0 2.732107 1.632217 -1.259665 7 6 0 1.104436 -0.899218 1.350519 8 1 0 0.146604 -1.424743 1.606217 9 1 0 1.877969 -1.277684 2.075103 10 6 0 0.944568 0.605619 1.528855 11 1 0 -0.077989 0.830901 1.934603 12 1 0 1.683775 0.971017 2.296500 13 1 0 0.897667 2.436320 0.300556 14 1 0 1.526994 -2.389143 -0.250082 15 6 0 -0.329812 0.696585 -1.060145 16 1 0 0.046927 1.347146 -1.854928 17 6 0 -0.287025 -0.704627 -1.098219 18 1 0 0.065713 -1.313813 -1.934629 19 6 0 -1.481669 1.097482 -0.218067 20 6 0 -1.404500 -1.174372 -0.239980 21 8 0 -1.854661 -2.260792 0.082581 22 8 0 -1.989635 2.158414 0.104660 23 8 0 -2.086923 -0.021840 0.287224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2220172 0.8627622 0.6661802 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2701878097 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.453889387655E-01 A.U. after 16 cycles Convg = 0.5190D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001822609 0.000683181 0.000849682 2 6 0.008122104 0.029254972 -0.013797336 3 6 -0.011372064 -0.012768553 0.000873125 4 6 0.008748133 0.011030580 0.000317747 5 1 -0.000074381 0.000174255 0.000513137 6 1 0.000237457 0.000650130 0.000006041 7 6 -0.005698014 -0.020177277 0.008923514 8 1 -0.000148996 -0.000773800 0.000574706 9 1 0.000127946 -0.001150236 0.001235409 10 6 0.000743727 -0.005396163 -0.001381969 11 1 0.000604376 -0.000528392 0.001565704 12 1 0.000569016 0.000096706 -0.000639104 13 1 -0.001566632 -0.000872473 0.000088287 14 1 0.000220488 -0.000098571 0.001945576 15 6 -0.010256716 -0.001171350 0.011610320 16 1 0.000927622 0.001500398 0.001116477 17 6 0.001061500 -0.003742667 -0.003432949 18 1 -0.000205466 0.000524130 -0.001197766 19 6 -0.011369809 0.005771766 0.015948112 20 6 0.004671440 0.006758339 -0.000976122 21 8 -0.000956312 0.004075618 0.003748778 22 8 -0.001609802 0.009243454 0.009963037 23 8 0.015401776 -0.023084048 -0.037854405 ------------------------------------------------------------------- Cartesian Forces: Max 0.037854405 RMS 0.008810503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035695028 RMS 0.004474803 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 19 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07926 -0.01802 0.00252 0.00645 0.00786 Eigenvalues --- 0.01013 0.01104 0.01487 0.01773 0.02045 Eigenvalues --- 0.02098 0.02622 0.02733 0.02889 0.03135 Eigenvalues --- 0.03298 0.03516 0.03582 0.03740 0.03817 Eigenvalues --- 0.03935 0.04193 0.04331 0.04567 0.05889 Eigenvalues --- 0.06112 0.06535 0.06669 0.07310 0.07929 Eigenvalues --- 0.08645 0.09549 0.09975 0.10306 0.11568 Eigenvalues --- 0.12707 0.13434 0.15161 0.16103 0.21572 Eigenvalues --- 0.22713 0.27672 0.29804 0.30622 0.31941 Eigenvalues --- 0.33466 0.35469 0.39040 0.39361 0.39892 Eigenvalues --- 0.39986 0.40150 0.40525 0.40646 0.40774 Eigenvalues --- 0.42437 0.44170 0.45577 0.47852 0.50452 Eigenvalues --- 0.66198 0.95002 0.96044 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D74 1 -0.64799 -0.50272 0.15237 0.14894 -0.13830 D30 R1 D81 D4 D29 1 0.12019 0.11510 0.11312 -0.11213 0.11117 RFO step: Lambda0=5.302710493D-06 Lambda=-1.89574189D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08540310 RMS(Int)= 0.00292412 Iteration 2 RMS(Cart)= 0.00375802 RMS(Int)= 0.00104419 Iteration 3 RMS(Cart)= 0.00000556 RMS(Int)= 0.00104418 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62351 0.00173 0.00000 0.01504 0.01510 2.63860 R2 2.64023 -0.00006 0.00000 -0.00216 -0.00210 2.63813 R3 2.07837 -0.00003 0.00000 0.00017 0.00017 2.07854 R4 2.89064 -0.02670 0.00000 -0.10706 -0.10705 2.78359 R5 2.07948 -0.00107 0.00000 0.00123 0.00123 2.08071 R6 4.16974 -0.00300 0.00000 -0.04877 -0.04817 4.12158 R7 2.66459 -0.01662 0.00000 -0.03032 -0.03034 2.63425 R8 2.81362 -0.00129 0.00000 0.00548 0.00515 2.81877 R9 2.08401 -0.00071 0.00000 -0.00013 -0.00013 2.08388 R10 4.06560 -0.00149 0.00000 -0.01715 -0.01758 4.04802 R11 2.07791 -0.00019 0.00000 -0.00038 -0.00038 2.07753 R12 2.12037 -0.00036 0.00000 0.00408 0.00408 2.12445 R13 2.12677 -0.00120 0.00000 0.00053 0.00053 2.12730 R14 2.87952 -0.00222 0.00000 -0.01281 -0.01322 2.86630 R15 2.12206 0.00024 0.00000 0.00031 0.00031 2.12237 R16 2.12896 -0.00018 0.00000 0.00095 0.00095 2.12991 R17 2.06737 0.00030 0.00000 -0.00347 -0.00347 2.06390 R18 2.65012 0.00735 0.00000 0.02135 0.02176 2.67188 R19 2.80074 0.00578 0.00000 0.01352 0.01379 2.81454 R20 2.06587 -0.00054 0.00000 0.00067 0.00067 2.06654 R21 2.80673 0.00424 0.00000 0.00936 0.00906 2.81579 R22 2.30497 0.01225 0.00000 0.00149 0.00149 2.30646 R23 2.58729 0.03570 0.00000 0.16869 0.16888 2.75617 R24 2.30438 -0.00483 0.00000 0.00232 0.00232 2.30670 R25 2.72014 -0.01382 0.00000 -0.08734 -0.08752 2.63262 A1 2.06316 0.00134 0.00000 0.00804 0.00762 2.07078 A2 2.10601 0.00001 0.00000 -0.00093 -0.00072 2.10529 A3 2.10168 -0.00123 0.00000 -0.00809 -0.00803 2.09365 A4 2.07282 0.00060 0.00000 0.02420 0.02490 2.09772 A5 2.13321 -0.00025 0.00000 -0.03654 -0.03679 2.09642 A6 1.66019 -0.00063 0.00000 0.01879 0.01812 1.67831 A7 2.00281 -0.00008 0.00000 0.00521 0.00490 2.00771 A8 1.68387 0.00181 0.00000 -0.01310 -0.01488 1.66899 A9 1.72959 -0.00171 0.00000 0.01156 0.01371 1.74330 A10 2.07172 -0.00090 0.00000 -0.00001 0.00113 2.07284 A11 2.11424 -0.00070 0.00000 -0.00030 -0.00053 2.11371 A12 1.59159 0.00337 0.00000 -0.02948 -0.03123 1.56036 A13 2.02112 0.00171 0.00000 0.00292 0.00228 2.02340 A14 1.80549 -0.00342 0.00000 0.02544 0.02414 1.82963 A15 1.68486 -0.00046 0.00000 -0.00162 0.00060 1.68546 A16 2.07025 -0.00182 0.00000 -0.02911 -0.02968 2.04057 A17 2.09508 0.00192 0.00000 0.01451 0.01454 2.10962 A18 2.10352 0.00003 0.00000 0.01309 0.01340 2.11692 A19 1.91560 -0.00150 0.00000 0.00000 0.00012 1.91573 A20 1.87120 -0.00002 0.00000 0.01070 0.01082 1.88202 A21 1.98443 0.00056 0.00000 -0.01755 -0.01787 1.96656 A22 1.85720 0.00044 0.00000 -0.00315 -0.00324 1.85396 A23 1.92443 0.00137 0.00000 0.01037 0.00960 1.93403 A24 1.90590 -0.00090 0.00000 0.00045 0.00146 1.90736 A25 1.97772 0.00150 0.00000 0.01628 0.01538 1.99310 A26 1.93745 -0.00117 0.00000 -0.02016 -0.01997 1.91748 A27 1.86134 -0.00023 0.00000 -0.00256 -0.00233 1.85901 A28 1.91341 0.00052 0.00000 0.01846 0.01799 1.93140 A29 1.90839 -0.00113 0.00000 -0.02128 -0.02005 1.88834 A30 1.86107 0.00041 0.00000 0.00784 0.00773 1.86880 A31 1.59017 -0.00025 0.00000 -0.01097 -0.00934 1.58084 A32 1.88760 -0.00200 0.00000 -0.02507 -0.02950 1.85810 A33 1.68566 0.00191 0.00000 -0.02969 -0.02805 1.65761 A34 2.16994 0.00255 0.00000 0.02169 0.02104 2.19098 A35 2.11713 0.00076 0.00000 0.02415 0.02320 2.14032 A36 1.88536 -0.00304 0.00000 -0.01295 -0.01334 1.87203 A37 1.86037 -0.00133 0.00000 -0.01092 -0.01581 1.84456 A38 1.51141 0.00240 0.00000 -0.00086 0.00101 1.51242 A39 1.84340 -0.00397 0.00000 0.06073 0.06173 1.90514 A40 2.19863 -0.00170 0.00000 -0.03492 -0.03516 2.16347 A41 1.85185 0.00502 0.00000 0.02027 0.02100 1.87284 A42 2.10438 -0.00236 0.00000 -0.01136 -0.01280 2.09159 A43 2.35926 -0.00441 0.00000 -0.00761 -0.00769 2.35157 A44 1.90934 -0.00518 0.00000 -0.02507 -0.02493 1.88442 A45 2.01457 0.00959 0.00000 0.03271 0.03263 2.04719 A46 2.36367 0.00119 0.00000 -0.00851 -0.00819 2.35548 A47 1.89136 0.00417 0.00000 0.02659 0.02589 1.91725 A48 2.02802 -0.00535 0.00000 -0.01790 -0.01758 2.01044 A49 1.88582 -0.00094 0.00000 -0.00889 -0.00926 1.87656 D1 -0.60143 0.00010 0.00000 -0.00100 -0.00135 -0.60278 D2 2.96621 -0.00060 0.00000 0.01667 0.01570 2.98191 D3 1.14876 0.00195 0.00000 -0.00076 -0.00293 1.14583 D4 2.70759 -0.00060 0.00000 0.00632 0.00690 2.71448 D5 -0.00795 -0.00130 0.00000 0.02400 0.02395 0.01600 D6 -1.82541 0.00125 0.00000 0.00657 0.00532 -1.82009 D7 -0.00028 -0.00084 0.00000 -0.01515 -0.01519 -0.01547 D8 -2.96172 -0.00166 0.00000 -0.00704 -0.00599 -2.96771 D9 2.97432 -0.00002 0.00000 -0.02175 -0.02267 2.95165 D10 0.01288 -0.00084 0.00000 -0.01364 -0.01347 -0.00059 D11 2.72192 -0.00058 0.00000 -0.00043 -0.00082 2.72110 D12 -1.55095 -0.00084 0.00000 0.00165 0.00133 -1.54962 D13 0.55733 -0.00163 0.00000 -0.00125 -0.00054 0.55679 D14 -0.81487 0.00002 0.00000 -0.02729 -0.02733 -0.84220 D15 1.19544 -0.00024 0.00000 -0.02520 -0.02518 1.17026 D16 -2.97947 -0.00104 0.00000 -0.02811 -0.02704 -3.00651 D17 0.98554 -0.00102 0.00000 -0.01968 -0.01832 0.96722 D18 2.99585 -0.00128 0.00000 -0.01759 -0.01617 2.97968 D19 -1.17905 -0.00207 0.00000 -0.02050 -0.01803 -1.19709 D20 -0.87639 0.00120 0.00000 0.13402 0.13421 -0.74218 D21 1.33327 0.00000 0.00000 0.09533 0.09550 1.42876 D22 -2.84110 -0.00215 0.00000 0.08917 0.08956 -2.75154 D23 1.21386 0.00200 0.00000 0.15992 0.16029 1.37416 D24 -2.85966 0.00080 0.00000 0.12124 0.12158 -2.73809 D25 -0.75085 -0.00135 0.00000 0.11508 0.11564 -0.63521 D26 -3.03741 0.00199 0.00000 0.16461 0.16456 -2.87285 D27 -0.82775 0.00079 0.00000 0.12593 0.12585 -0.70190 D28 1.28107 -0.00136 0.00000 0.11976 0.11991 1.40097 D29 0.63730 -0.00279 0.00000 -0.00395 -0.00341 0.63389 D30 -2.68534 -0.00177 0.00000 -0.01198 -0.01255 -2.69789 D31 -2.93059 -0.00208 0.00000 0.00369 0.00487 -2.92572 D32 0.02995 -0.00106 0.00000 -0.00434 -0.00427 0.02568 D33 -1.21371 -0.00063 0.00000 -0.01633 -0.01353 -1.22724 D34 1.74683 0.00040 0.00000 -0.02437 -0.02268 1.72416 D35 -0.62388 0.00032 0.00000 -0.00622 -0.00664 -0.63051 D36 -2.78589 -0.00060 0.00000 -0.02722 -0.02634 -2.81223 D37 1.47665 -0.00034 0.00000 -0.02464 -0.02400 1.45265 D38 2.92174 0.00018 0.00000 -0.01273 -0.01383 2.90791 D39 0.75973 -0.00073 0.00000 -0.03373 -0.03354 0.72619 D40 -1.26091 -0.00048 0.00000 -0.03116 -0.03120 -1.29211 D41 1.10283 0.00200 0.00000 -0.02614 -0.02912 1.07372 D42 -1.05918 0.00109 0.00000 -0.04713 -0.04882 -1.10800 D43 -3.07982 0.00134 0.00000 -0.04456 -0.04648 -3.12630 D44 -1.03753 -0.00062 0.00000 0.14973 0.14972 -0.88781 D45 1.17668 0.00151 0.00000 0.16187 0.16113 1.33781 D46 3.12175 -0.00153 0.00000 0.12972 0.12981 -3.03163 D47 -3.13060 -0.00010 0.00000 0.15411 0.15408 -2.97652 D48 -0.91639 0.00203 0.00000 0.16626 0.16549 -0.75090 D49 1.02868 -0.00101 0.00000 0.13410 0.13417 1.16284 D50 1.08359 -0.00087 0.00000 0.14493 0.14492 1.22851 D51 -2.98538 0.00125 0.00000 0.15708 0.15634 -2.82905 D52 -1.04032 -0.00178 0.00000 0.12492 0.12501 -0.91530 D53 0.04391 -0.00077 0.00000 -0.00254 -0.00277 0.04114 D54 2.21900 -0.00080 0.00000 -0.00287 -0.00353 2.21546 D55 -2.02969 -0.00066 0.00000 0.00489 0.00429 -2.02541 D56 -2.11590 -0.00027 0.00000 0.00237 0.00286 -2.11303 D57 0.05919 -0.00030 0.00000 0.00203 0.00210 0.06129 D58 2.09368 -0.00016 0.00000 0.00980 0.00992 2.10361 D59 2.13261 -0.00107 0.00000 -0.00004 0.00037 2.13298 D60 -1.97549 -0.00110 0.00000 -0.00037 -0.00039 -1.97588 D61 0.05900 -0.00096 0.00000 0.00739 0.00743 0.06644 D62 -0.17818 0.00269 0.00000 -0.14987 -0.14787 -0.32604 D63 -1.88916 0.00128 0.00000 -0.12621 -0.12399 -2.01315 D64 1.78071 -0.00016 0.00000 -0.07706 -0.07535 1.70537 D65 1.64382 0.00210 0.00000 -0.17293 -0.17326 1.47056 D66 -0.06716 0.00069 0.00000 -0.14928 -0.14938 -0.21654 D67 -2.68047 -0.00075 0.00000 -0.10012 -0.10074 -2.78122 D68 -1.98466 0.00262 0.00000 -0.10057 -0.09976 -2.08441 D69 2.58755 0.00121 0.00000 -0.07691 -0.07588 2.51167 D70 -0.02577 -0.00023 0.00000 -0.02776 -0.02724 -0.05300 D71 1.24446 0.00104 0.00000 0.04385 0.04579 1.29025 D72 -1.90353 0.00159 0.00000 0.05236 0.05483 -1.84869 D73 -0.41945 0.00002 0.00000 0.07110 0.07116 -0.34830 D74 2.71574 0.00056 0.00000 0.07962 0.08020 2.79594 D75 -3.09181 -0.00113 0.00000 0.00173 0.00056 -3.09125 D76 0.04339 -0.00059 0.00000 0.01024 0.00961 0.05300 D77 -1.18932 -0.00028 0.00000 0.06804 0.06663 -1.12269 D78 1.97195 -0.00064 0.00000 0.05593 0.05463 2.02658 D79 3.12319 0.00079 0.00000 0.04549 0.04624 -3.11376 D80 0.00127 0.00043 0.00000 0.03337 0.03423 0.03550 D81 0.47518 -0.00063 0.00000 0.10082 0.10133 0.57651 D82 -2.64673 -0.00099 0.00000 0.08871 0.08932 -2.55741 D83 -0.04184 0.00070 0.00000 0.01053 0.01097 -0.03087 D84 3.09476 0.00108 0.00000 0.01705 0.01808 3.11284 D85 0.02576 -0.00075 0.00000 -0.02734 -0.02762 -0.00185 D86 -3.10044 -0.00109 0.00000 -0.03682 -0.03701 -3.13745 Item Value Threshold Converged? Maximum Force 0.035695 0.000450 NO RMS Force 0.004475 0.000300 NO Maximum Displacement 0.432406 0.001800 NO RMS Displacement 0.085656 0.001200 NO Predicted change in Energy=-1.210211D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.244524 2.829656 0.104690 2 6 0 -1.336650 2.887335 -0.954584 3 6 0 -1.367655 4.923146 0.813500 4 6 0 -2.273976 3.884149 1.019079 5 1 0 -2.804340 1.906097 0.313167 6 1 0 -2.852114 3.806768 1.950962 7 6 0 -1.001271 4.181452 -1.573092 8 1 0 0.008231 4.118014 -2.063735 9 1 0 -1.741490 4.370513 -2.399878 10 6 0 -1.049056 5.331508 -0.585315 11 1 0 -0.086736 5.910265 -0.604105 12 1 0 -1.866376 6.037869 -0.906878 13 1 0 -1.187487 5.684173 1.590943 14 1 0 -1.185272 2.008877 -1.600914 15 6 0 0.229204 3.612129 1.379142 16 1 0 -0.306400 3.334653 2.289617 17 6 0 0.462467 2.764008 0.272170 18 1 0 0.301156 1.682501 0.286576 19 6 0 1.278522 4.668836 1.355067 20 6 0 1.611850 3.332123 -0.487053 21 8 0 2.203642 3.029018 -1.510725 22 8 0 1.570427 5.606274 2.080105 23 8 0 2.094629 4.465486 0.163493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.377816 2.696592 0.000000 4 C 1.396040 2.401575 1.393985 0.000000 5 H 1.099918 2.173508 3.378902 2.166169 0.000000 6 H 2.175461 3.403555 2.178012 1.099381 2.509423 7 C 2.487565 1.473013 2.525899 2.903018 3.462119 8 H 3.381839 2.133891 3.289343 3.842772 4.295672 9 H 2.983311 2.110116 3.281913 3.494189 3.816230 10 C 2.857361 2.488584 1.491626 2.483819 3.952434 11 H 3.827348 3.289867 2.150526 3.394686 4.925457 12 H 3.385099 3.195113 2.109747 2.917869 4.409062 13 H 3.387409 3.784740 1.102742 2.178893 4.303578 14 H 2.169050 1.101066 3.788881 3.400924 2.509114 15 C 2.890644 2.902326 2.142119 2.543531 3.639950 16 H 2.963993 3.433124 2.414227 2.405736 3.490964 17 C 2.712962 2.181044 2.881711 3.049706 3.377828 18 H 2.798131 2.382123 3.682982 3.466283 3.113648 19 C 4.166279 3.917570 2.712972 3.653609 5.038655 20 C 3.933733 3.018290 3.619426 4.203904 4.709208 21 O 4.736613 3.586507 4.663036 5.213466 5.446781 22 O 5.115245 5.005303 3.271587 4.344068 5.995996 23 O 4.637634 3.938823 3.552375 4.489397 5.529265 6 7 8 9 10 6 H 0.000000 7 C 3.998120 0.000000 8 H 4.939255 1.124210 0.000000 9 H 4.525605 1.125720 1.799520 0.000000 10 C 3.465336 1.516778 2.185440 2.166937 0.000000 11 H 4.312816 2.182683 2.313375 2.886841 1.123108 12 H 3.757225 2.153725 2.922039 2.241589 1.127102 13 H 2.534807 3.507700 4.152019 4.237838 2.208989 14 H 4.315854 2.180530 2.467207 2.554417 3.477049 15 C 3.139965 3.248673 3.486853 4.328946 2.906769 16 H 2.611175 4.015025 4.434446 5.012370 3.578296 17 C 3.859033 2.748938 2.737902 3.818131 3.100329 18 H 4.150397 3.376305 3.397277 4.314493 3.987295 19 C 4.261502 3.742875 3.688529 4.827948 3.101909 20 C 5.108442 2.954529 2.382256 3.997755 3.329808 21 O 6.176475 3.406386 2.512282 4.260783 4.091197 22 O 4.776376 4.689307 4.671914 5.706676 3.747220 23 O 5.300869 3.561039 3.071536 4.614726 3.345663 11 12 13 14 15 11 H 0.000000 12 H 1.809716 0.000000 13 H 2.465969 2.612489 0.000000 14 H 4.173875 4.144679 4.867828 0.000000 15 C 3.051968 3.937202 2.518976 3.667682 0.000000 16 H 3.880161 4.467492 2.604747 4.203133 1.092167 17 C 3.311859 4.187102 3.604008 2.606474 1.413898 18 H 4.337945 5.009168 4.464394 2.424584 2.218635 19 C 2.691362 4.108653 2.677265 4.677978 1.489388 20 C 3.089613 4.426666 4.205531 3.288702 2.339401 21 O 3.790696 5.097339 5.307537 3.540277 3.548205 22 O 3.169161 4.573834 2.802042 5.838240 2.503367 23 O 2.726709 4.394046 3.780885 4.461593 2.384498 16 17 18 19 20 16 H 0.000000 17 C 2.233133 0.000000 18 H 2.666627 1.093567 0.000000 19 C 2.272752 2.338157 3.318903 0.000000 20 C 3.374846 1.490052 2.244477 2.300286 0.000000 21 O 4.564682 2.506120 2.943273 3.428938 1.220654 22 O 2.954089 3.546080 4.497087 1.220524 3.429837 23 O 3.400607 2.360252 3.313111 1.458503 1.393125 21 22 23 21 O 0.000000 22 O 4.465117 0.000000 23 O 2.208695 2.291197 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 2.389010 -0.220304 -0.811698 2 6 0 1.627315 -1.227493 -0.215868 3 6 0 1.121601 1.331121 0.469226 4 6 0 2.140374 1.106386 -0.455324 5 1 0 3.050367 -0.446161 -1.661059 6 1 0 2.598343 1.935670 -1.013168 7 6 0 1.182830 -1.091389 1.181872 8 1 0 0.266427 -1.719898 1.352256 9 1 0 1.986441 -1.521402 1.842586 10 6 0 0.928237 0.350797 1.576711 11 1 0 -0.099949 0.466460 2.013550 12 1 0 1.663961 0.629865 2.383675 13 1 0 0.729583 2.345932 0.649561 14 1 0 1.695232 -2.262806 -0.584462 15 6 0 -0.318193 0.772401 -1.015193 16 1 0 0.131109 1.467016 -1.728262 17 6 0 -0.275635 -0.638079 -1.103747 18 1 0 0.044114 -1.184787 -1.995240 19 6 0 -1.503221 1.127543 -0.185820 20 6 0 -1.389935 -1.168456 -0.268707 21 8 0 -1.791907 -2.282630 0.026301 22 8 0 -2.024652 2.174303 0.163584 23 8 0 -2.118432 -0.112305 0.274096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201429 0.8697721 0.6634730 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4746880444 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.435260001401E-01 A.U. after 16 cycles Convg = 0.3505D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000910634 -0.003687821 0.000775783 2 6 -0.002511894 -0.009144280 0.003320709 3 6 -0.000255026 0.004918744 0.000458033 4 6 -0.003082013 -0.004052366 -0.002185448 5 1 -0.000270275 0.000125621 -0.000771218 6 1 -0.000378866 0.000208453 -0.000455645 7 6 0.002942493 0.007562277 -0.004965208 8 1 0.000022497 0.001799722 -0.001277437 9 1 -0.000368347 0.000733026 -0.000791054 10 6 0.000908397 0.005649109 0.002660870 11 1 0.000651907 -0.001068507 -0.000263799 12 1 0.001023952 0.001668186 0.000581630 13 1 -0.001499971 0.000720312 -0.000038979 14 1 0.001259684 -0.002607260 0.001278008 15 6 0.009043671 0.006353460 -0.009127509 16 1 0.005646508 -0.000575077 0.003033583 17 6 -0.003668020 -0.004892868 0.006819657 18 1 -0.000506582 -0.000489494 -0.002187122 19 6 0.010316595 -0.004513137 -0.018645863 20 6 -0.004061473 -0.001745652 0.001841433 21 8 0.000660131 -0.004479792 -0.005138155 22 8 0.001381324 -0.006764973 -0.009635386 23 8 -0.016344055 0.014282315 0.034713116 ------------------------------------------------------------------- Cartesian Forces: Max 0.034713116 RMS 0.006620466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032199808 RMS 0.003521175 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07854 -0.00039 0.00341 0.00645 0.00784 Eigenvalues --- 0.01012 0.01102 0.01491 0.01777 0.02047 Eigenvalues --- 0.02132 0.02618 0.02739 0.02881 0.03145 Eigenvalues --- 0.03273 0.03527 0.03580 0.03755 0.03801 Eigenvalues --- 0.03927 0.04184 0.04312 0.04561 0.05862 Eigenvalues --- 0.06043 0.06559 0.06660 0.07311 0.07948 Eigenvalues --- 0.08668 0.09537 0.09929 0.10279 0.11591 Eigenvalues --- 0.12645 0.13395 0.15163 0.16056 0.21530 Eigenvalues --- 0.23343 0.27702 0.30058 0.30691 0.32763 Eigenvalues --- 0.33935 0.35692 0.39021 0.39359 0.39894 Eigenvalues --- 0.40096 0.40167 0.40534 0.40644 0.40838 Eigenvalues --- 0.42422 0.44267 0.45510 0.47835 0.51298 Eigenvalues --- 0.65859 0.95189 0.96483 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D74 1 0.64740 0.50031 -0.15276 -0.15112 0.13983 D30 R1 D4 D81 D29 1 -0.11904 -0.11774 0.11330 -0.11102 -0.11020 RFO step: Lambda0=8.847532834D-06 Lambda=-7.89735622D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13080718 RMS(Int)= 0.00832199 Iteration 2 RMS(Cart)= 0.01114393 RMS(Int)= 0.00252330 Iteration 3 RMS(Cart)= 0.00008056 RMS(Int)= 0.00252257 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00252257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63860 0.00052 0.00000 -0.00570 -0.00600 2.63260 R2 2.63813 0.00232 0.00000 0.00106 0.00149 2.63962 R3 2.07854 -0.00011 0.00000 -0.00026 -0.00026 2.07828 R4 2.78359 0.01389 0.00000 0.03326 0.03377 2.81737 R5 2.08071 0.00150 0.00000 0.00119 0.00119 2.08190 R6 4.12158 -0.00076 0.00000 0.01664 0.01670 4.13828 R7 2.63425 0.00729 0.00000 0.00590 0.00661 2.64086 R8 2.81877 0.00027 0.00000 -0.00149 -0.00178 2.81699 R9 2.08388 0.00022 0.00000 -0.00057 -0.00057 2.08332 R10 4.04802 0.00477 0.00000 0.00712 0.00658 4.05460 R11 2.07753 -0.00020 0.00000 -0.00015 -0.00015 2.07738 R12 2.12445 0.00048 0.00000 -0.00076 -0.00076 2.12369 R13 2.12730 0.00095 0.00000 0.00012 0.00012 2.12742 R14 2.86630 0.00281 0.00000 0.00489 0.00515 2.87144 R15 2.12237 0.00001 0.00000 0.00062 0.00062 2.12299 R16 2.12991 0.00014 0.00000 -0.00073 -0.00073 2.12919 R17 2.06390 -0.00009 0.00000 0.00111 0.00111 2.06501 R18 2.67188 -0.00474 0.00000 -0.00248 -0.00379 2.66809 R19 2.81454 -0.00588 0.00000 0.00054 0.00074 2.81527 R20 2.06654 0.00053 0.00000 -0.00196 -0.00196 2.06458 R21 2.81579 -0.00471 0.00000 -0.00581 -0.00642 2.80938 R22 2.30646 -0.01059 0.00000 -0.00104 -0.00104 2.30541 R23 2.75617 -0.03220 0.00000 -0.07088 -0.07007 2.68610 R24 2.30670 0.00574 0.00000 -0.00048 -0.00048 2.30622 R25 2.63262 0.00911 0.00000 0.02512 0.02541 2.65803 A1 2.07078 -0.00124 0.00000 -0.00102 -0.00275 2.06803 A2 2.10529 0.00013 0.00000 -0.00072 0.00017 2.10546 A3 2.09365 0.00108 0.00000 0.00200 0.00249 2.09614 A4 2.09772 -0.00029 0.00000 0.00103 0.00233 2.10005 A5 2.09642 -0.00065 0.00000 0.01115 0.01012 2.10654 A6 1.67831 0.00060 0.00000 -0.04415 -0.04652 1.63179 A7 2.00771 0.00123 0.00000 0.00194 0.00158 2.00930 A8 1.66899 -0.00118 0.00000 0.03943 0.03619 1.70519 A9 1.74330 -0.00016 0.00000 -0.02675 -0.02231 1.72098 A10 2.07284 0.00064 0.00000 0.00056 0.00236 2.07521 A11 2.11371 0.00128 0.00000 -0.00343 -0.00407 2.10964 A12 1.56036 -0.00028 0.00000 0.04393 0.04121 1.60157 A13 2.02340 -0.00204 0.00000 0.00079 0.00018 2.02358 A14 1.82963 -0.00039 0.00000 -0.03990 -0.04324 1.78639 A15 1.68546 0.00118 0.00000 -0.00016 0.00440 1.68986 A16 2.04057 0.00134 0.00000 0.01324 0.01254 2.05311 A17 2.10962 -0.00098 0.00000 -0.00471 -0.00487 2.10475 A18 2.11692 -0.00043 0.00000 -0.00545 -0.00511 2.11181 A19 1.91573 0.00151 0.00000 0.00306 0.00319 1.91892 A20 1.88202 0.00041 0.00000 -0.00099 -0.00082 1.88121 A21 1.96656 -0.00056 0.00000 0.00618 0.00577 1.97233 A22 1.85396 -0.00053 0.00000 -0.00160 -0.00169 1.85228 A23 1.93403 -0.00123 0.00000 -0.00446 -0.00608 1.92795 A24 1.90736 0.00044 0.00000 -0.00260 -0.00072 1.90664 A25 1.99310 -0.00026 0.00000 -0.00233 -0.00443 1.98867 A26 1.91748 0.00032 0.00000 0.00254 0.00338 1.92086 A27 1.85901 -0.00017 0.00000 0.00484 0.00532 1.86433 A28 1.93140 -0.00052 0.00000 -0.00432 -0.00534 1.92605 A29 1.88834 0.00091 0.00000 0.00442 0.00673 1.89507 A30 1.86880 -0.00027 0.00000 -0.00499 -0.00531 1.86349 A31 1.58084 0.00178 0.00000 -0.01988 -0.01610 1.56474 A32 1.85810 0.00012 0.00000 0.04063 0.02905 1.88714 A33 1.65761 -0.00104 0.00000 0.04967 0.05552 1.71313 A34 2.19098 -0.00157 0.00000 -0.00039 0.00025 2.19123 A35 2.14032 -0.00064 0.00000 -0.02351 -0.02454 2.11578 A36 1.87203 0.00173 0.00000 -0.00420 -0.00540 1.86663 A37 1.84456 0.00265 0.00000 0.02715 0.01505 1.85960 A38 1.51242 -0.00098 0.00000 0.02075 0.02546 1.53788 A39 1.90514 -0.00032 0.00000 -0.11272 -0.10874 1.79640 A40 2.16347 0.00256 0.00000 0.02538 0.02455 2.18802 A41 1.87284 -0.00440 0.00000 -0.00384 -0.00247 1.87038 A42 2.09159 0.00149 0.00000 0.01450 0.01247 2.10405 A43 2.35157 0.00411 0.00000 0.00160 0.00169 2.35326 A44 1.88442 0.00406 0.00000 0.01490 0.01472 1.89914 A45 2.04719 -0.00817 0.00000 -0.01650 -0.01642 2.03078 A46 2.35548 -0.00237 0.00000 0.00020 0.00088 2.35636 A47 1.91725 -0.00386 0.00000 -0.00877 -0.01014 1.90710 A48 2.01044 0.00623 0.00000 0.00855 0.00926 2.01970 A49 1.87656 0.00248 0.00000 0.00486 0.00485 1.88142 D1 -0.60278 0.00037 0.00000 0.01340 0.01282 -0.58996 D2 2.98191 -0.00069 0.00000 -0.02351 -0.02570 2.95622 D3 1.14583 -0.00071 0.00000 0.03306 0.02743 1.17325 D4 2.71448 0.00045 0.00000 0.01158 0.01319 2.72767 D5 0.01600 -0.00061 0.00000 -0.02533 -0.02533 -0.00933 D6 -1.82009 -0.00063 0.00000 0.03125 0.02779 -1.79230 D7 -0.01547 0.00011 0.00000 0.02431 0.02431 0.00885 D8 -2.96771 0.00056 0.00000 0.00691 0.00916 -2.95854 D9 2.95165 -0.00007 0.00000 0.02583 0.02372 2.97537 D10 -0.00059 0.00039 0.00000 0.00843 0.00857 0.00798 D11 2.72110 -0.00012 0.00000 -0.04405 -0.04531 2.67579 D12 -1.54962 0.00028 0.00000 -0.04488 -0.04609 -1.59571 D13 0.55679 0.00075 0.00000 -0.04495 -0.04394 0.51285 D14 -0.84220 0.00046 0.00000 -0.00666 -0.00677 -0.84897 D15 1.17026 0.00085 0.00000 -0.00749 -0.00754 1.16272 D16 -3.00651 0.00133 0.00000 -0.00757 -0.00540 -3.01191 D17 0.96722 -0.00005 0.00000 -0.01642 -0.01315 0.95408 D18 2.97968 0.00035 0.00000 -0.01725 -0.01392 2.96576 D19 -1.19709 0.00082 0.00000 -0.01732 -0.01178 -1.20886 D20 -0.74218 -0.00211 0.00000 -0.21778 -0.21686 -0.95904 D21 1.42876 0.00059 0.00000 -0.18171 -0.18058 1.24819 D22 -2.75154 0.00178 0.00000 -0.17399 -0.17249 -2.92403 D23 1.37416 -0.00252 0.00000 -0.21736 -0.21708 1.15708 D24 -2.73809 0.00018 0.00000 -0.18130 -0.18080 -2.91888 D25 -0.63521 0.00137 0.00000 -0.17357 -0.17271 -0.80792 D26 -2.87285 -0.00156 0.00000 -0.21100 -0.21146 -3.08431 D27 -0.70190 0.00114 0.00000 -0.17493 -0.17518 -0.87708 D28 1.40097 0.00233 0.00000 -0.16721 -0.16709 1.23388 D29 0.63389 0.00132 0.00000 -0.02053 -0.01956 0.61434 D30 -2.69789 0.00080 0.00000 -0.00296 -0.00430 -2.70220 D31 -2.92572 0.00053 0.00000 -0.02598 -0.02360 -2.94932 D32 0.02568 0.00001 0.00000 -0.00841 -0.00834 0.01733 D33 -1.22724 0.00183 0.00000 0.00027 0.00623 -1.22100 D34 1.72416 0.00131 0.00000 0.01785 0.02149 1.74564 D35 -0.63051 0.00015 0.00000 -0.00988 -0.01063 -0.64114 D36 -2.81223 0.00078 0.00000 -0.00441 -0.00288 -2.81511 D37 1.45265 0.00102 0.00000 -0.00245 -0.00124 1.45141 D38 2.90791 0.00016 0.00000 -0.00371 -0.00574 2.90217 D39 0.72619 0.00079 0.00000 0.00176 0.00200 0.72819 D40 -1.29211 0.00103 0.00000 0.00372 0.00365 -1.28847 D41 1.07372 -0.00019 0.00000 0.01910 0.01346 1.08718 D42 -1.10800 0.00043 0.00000 0.02457 0.02121 -1.08679 D43 -3.12630 0.00068 0.00000 0.02653 0.02285 -3.10345 D44 -0.88781 -0.00235 0.00000 -0.22120 -0.22115 -1.10896 D45 1.33781 -0.00332 0.00000 -0.21945 -0.22021 1.11760 D46 -3.03163 -0.00183 0.00000 -0.19874 -0.19831 3.05324 D47 -2.97652 -0.00288 0.00000 -0.22937 -0.22883 3.07784 D48 -0.75090 -0.00386 0.00000 -0.22762 -0.22788 -0.97878 D49 1.16284 -0.00236 0.00000 -0.20691 -0.20599 0.95685 D50 1.22851 -0.00103 0.00000 -0.21903 -0.21898 1.00954 D51 -2.82905 -0.00200 0.00000 -0.21728 -0.21803 -3.04708 D52 -0.91530 -0.00050 0.00000 -0.19657 -0.19614 -1.11144 D53 0.04114 0.00004 0.00000 0.04302 0.04281 0.08395 D54 2.21546 -0.00015 0.00000 0.04116 0.03968 2.25514 D55 -2.02541 -0.00022 0.00000 0.03533 0.03422 -1.99119 D56 -2.11303 -0.00060 0.00000 0.03786 0.03901 -2.07403 D57 0.06129 -0.00079 0.00000 0.03600 0.03587 0.09716 D58 2.10361 -0.00086 0.00000 0.03016 0.03042 2.13402 D59 2.13298 0.00050 0.00000 0.04398 0.04501 2.17799 D60 -1.97588 0.00031 0.00000 0.04211 0.04187 -1.93401 D61 0.06644 0.00024 0.00000 0.03628 0.03641 0.10285 D62 -0.32604 0.00090 0.00000 0.23738 0.24014 -0.08591 D63 -2.01315 -0.00068 0.00000 0.18280 0.18686 -1.82629 D64 1.70537 -0.00023 0.00000 0.11949 0.12220 1.82757 D65 1.47056 0.00260 0.00000 0.24359 0.24237 1.71294 D66 -0.21654 0.00102 0.00000 0.18901 0.18910 -0.02744 D67 -2.78122 0.00146 0.00000 0.12570 0.12444 -2.65678 D68 -2.08441 0.00139 0.00000 0.16877 0.16903 -1.91538 D69 2.51167 -0.00019 0.00000 0.11419 0.11576 2.62742 D70 -0.05300 0.00025 0.00000 0.05088 0.05110 -0.00191 D71 1.29025 0.00025 0.00000 -0.10122 -0.09479 1.19546 D72 -1.84869 0.00007 0.00000 -0.10140 -0.09356 -1.94225 D73 -0.34830 -0.00111 0.00000 -0.10656 -0.10685 -0.45515 D74 2.79594 -0.00129 0.00000 -0.10675 -0.10561 2.69033 D75 -3.09125 0.00034 0.00000 -0.04094 -0.04428 -3.13553 D76 0.05300 0.00017 0.00000 -0.04113 -0.04305 0.00995 D77 -1.12269 0.00040 0.00000 -0.07214 -0.07771 -1.20040 D78 2.02658 0.00032 0.00000 -0.06970 -0.07636 1.95022 D79 -3.11376 -0.00025 0.00000 -0.04592 -0.04369 3.12573 D80 0.03550 -0.00033 0.00000 -0.04348 -0.04234 -0.00684 D81 0.57651 -0.00037 0.00000 -0.11075 -0.10969 0.46682 D82 -2.55741 -0.00045 0.00000 -0.10831 -0.10834 -2.66575 D83 -0.03087 -0.00017 0.00000 0.01425 0.01667 -0.01420 D84 3.11284 -0.00033 0.00000 0.01408 0.01763 3.13047 D85 -0.00185 0.00024 0.00000 0.01695 0.01490 0.01305 D86 -3.13745 0.00021 0.00000 0.01888 0.01598 -3.12147 Item Value Threshold Converged? Maximum Force 0.032200 0.000450 NO RMS Force 0.003521 0.000300 NO Maximum Displacement 0.684428 0.001800 NO RMS Displacement 0.137005 0.001200 NO Predicted change in Energy=-6.484495D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219368 2.792313 0.029804 2 6 0 -1.280063 2.929335 -0.989850 3 6 0 -1.446458 4.892630 0.870153 4 6 0 -2.306467 3.798216 0.995051 5 1 0 -2.759830 1.844849 0.170252 6 1 0 -2.907050 3.650971 1.903939 7 6 0 -0.941815 4.279004 -1.525315 8 1 0 0.101965 4.275662 -1.941801 9 1 0 -1.625245 4.484720 -2.395942 10 6 0 -1.098609 5.383581 -0.493707 11 1 0 -0.169214 6.013279 -0.451108 12 1 0 -1.936699 6.062590 -0.819347 13 1 0 -1.339352 5.624163 1.687935 14 1 0 -1.057308 2.088551 -1.666011 15 6 0 0.259746 3.693830 1.375474 16 1 0 -0.165025 3.519066 2.367009 17 6 0 0.424029 2.717294 0.369084 18 1 0 0.168445 1.659568 0.466602 19 6 0 1.313776 4.723833 1.157411 20 6 0 1.574382 3.142451 -0.471203 21 8 0 2.149618 2.681608 -1.443883 22 8 0 1.633780 5.759091 1.717922 23 8 0 2.083543 4.358243 0.019763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393113 0.000000 3 C 2.390587 2.709580 0.000000 4 C 1.396828 2.397559 1.397482 0.000000 5 H 1.099778 2.170636 3.391722 2.168288 0.000000 6 H 2.173151 3.397332 2.178017 1.099300 2.507872 7 C 2.502156 1.490886 2.523780 2.906144 3.479258 8 H 3.387646 2.151467 3.268845 3.828002 4.308073 9 H 3.016864 2.124963 3.296320 3.526213 3.852474 10 C 2.871382 2.510459 1.490686 2.487710 3.965239 11 H 3.848250 3.321887 2.152426 3.400842 4.947038 12 H 3.390527 3.205858 2.112712 2.925091 4.409783 13 H 3.397529 3.799493 1.102443 2.179331 4.313275 14 H 2.172890 1.101695 3.800845 3.400676 2.515916 15 C 2.961345 2.924076 2.145601 2.596356 3.740205 16 H 3.195468 3.586027 2.401942 2.558508 3.789691 17 C 2.666137 2.189884 2.912367 3.002638 3.307213 18 H 2.678722 2.414899 3.636407 3.313346 2.949059 19 C 4.181552 3.815619 2.780270 3.740225 5.085008 20 C 3.842674 2.908997 3.740031 4.200108 4.569533 21 O 4.612163 3.468461 4.814057 5.201144 5.235292 22 O 5.147646 4.881600 3.310186 4.460170 6.084438 23 O 4.579004 3.791429 3.670101 4.531776 5.458760 6 7 8 9 10 6 H 0.000000 7 C 4.002044 0.000000 8 H 4.922818 1.123811 0.000000 9 H 4.563676 1.125783 1.798111 0.000000 10 C 3.467146 1.519502 2.183080 2.168823 0.000000 11 H 4.315379 2.181408 2.305432 2.870347 1.123436 12 H 3.764807 2.160871 2.934138 2.252183 1.126717 13 H 2.529392 3.506061 4.131687 4.249484 2.208031 14 H 4.313612 2.198004 2.490669 2.568459 3.497602 15 C 3.210873 3.193862 3.371608 4.289788 2.862555 16 H 2.783978 4.041174 4.382872 5.074488 3.540012 17 C 3.784657 2.809487 2.805785 3.868939 3.189345 18 H 3.935771 3.473018 3.556511 4.403744 4.049184 19 C 4.418564 3.533070 3.357746 4.617503 2.996841 20 C 5.097364 2.955360 2.369565 3.967861 3.488273 21 O 6.141455 3.480699 2.642312 4.290364 4.330643 22 O 5.009781 4.398060 4.235633 5.400846 3.535287 23 O 5.381112 3.397990 2.789481 4.427949 3.382463 11 12 13 14 15 11 H 0.000000 12 H 1.806110 0.000000 13 H 2.469036 2.614480 0.000000 14 H 4.203354 4.157301 4.881502 0.000000 15 C 2.983330 3.905462 2.526051 3.682687 0.000000 16 H 3.763363 4.445358 2.504320 4.371245 1.092754 17 C 3.447923 4.263381 3.646748 2.594472 1.411890 18 H 4.462175 5.046969 4.413969 2.496904 2.229934 19 C 2.539540 4.033042 2.851515 4.531938 1.489778 20 C 3.358896 4.579968 4.394385 3.076371 2.332917 21 O 4.178830 5.340325 5.535325 3.268857 3.541890 22 O 2.831977 4.390691 2.976343 5.671491 2.504105 23 O 2.834745 4.446487 4.012675 4.225905 2.367622 16 17 18 19 20 16 H 0.000000 17 C 2.231933 0.000000 18 H 2.679642 1.092528 0.000000 19 C 2.258638 2.332233 3.343460 0.000000 20 C 3.350047 1.486657 2.248350 2.284965 0.000000 21 O 4.536717 2.503153 2.935909 3.411165 1.220402 22 O 2.945288 3.540535 4.529801 1.219973 3.412125 23 O 3.357058 2.359814 3.339178 1.421421 1.406571 21 22 23 21 O 0.000000 22 O 4.442297 0.000000 23 O 2.226596 2.246865 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 2.331949 -0.622868 -0.706593 2 6 0 1.434756 -1.357899 0.065118 3 6 0 1.319433 1.346109 0.194988 4 6 0 2.274098 0.771551 -0.648489 5 1 0 2.953980 -1.117895 -1.466552 6 1 0 2.840966 1.385286 -1.362947 7 6 0 0.994164 -0.849788 1.395698 8 1 0 -0.022796 -1.258254 1.644493 9 1 0 1.696227 -1.264581 2.171867 10 6 0 0.992813 0.667299 1.481333 11 1 0 0.005920 1.035776 1.871685 12 1 0 1.776229 0.985530 2.225967 13 1 0 1.102257 2.426047 0.150833 14 1 0 1.327655 -2.444810 -0.079398 15 6 0 -0.285507 0.711066 -1.079567 16 1 0 0.105205 1.347344 -1.877444 17 6 0 -0.305215 -0.700642 -1.090783 18 1 0 0.046374 -1.331447 -1.910593 19 6 0 -1.422270 1.154526 -0.224845 20 6 0 -1.448840 -1.130208 -0.243586 21 8 0 -1.928594 -2.205206 0.078278 22 8 0 -1.867886 2.236477 0.120325 23 8 0 -2.096558 0.006495 0.272952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194629 0.8733564 0.6704455 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9225209600 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.495106077419E-01 A.U. after 16 cycles Convg = 0.4417D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217025 -0.000999063 0.000898863 2 6 0.001938794 0.001853997 -0.001783570 3 6 -0.001940384 -0.001272465 -0.000050443 4 6 0.000872678 0.000660880 -0.001424256 5 1 -0.000152540 -0.000006751 -0.000321313 6 1 -0.000097865 0.000175957 -0.000242674 7 6 -0.000592947 -0.002140299 0.001118941 8 1 -0.000085645 0.000709463 -0.000437538 9 1 -0.000277638 -0.000140019 0.000135446 10 6 0.000366625 0.002239548 0.001003461 11 1 0.000541786 -0.000697353 -0.000044099 12 1 0.000521660 0.001012556 0.000355942 13 1 -0.000783373 0.000139127 -0.000142688 14 1 0.000271255 -0.001077961 0.000911762 15 6 0.002887146 0.001340953 -0.003267830 16 1 0.002009858 0.000100637 0.000936580 17 6 -0.002822004 -0.000979001 0.002262064 18 1 0.000228574 -0.000223707 -0.000668241 19 6 0.002665579 -0.002799643 -0.006276182 20 6 -0.000543134 0.000217624 0.000741710 21 8 0.000061356 -0.001473201 -0.001509985 22 8 0.000429320 -0.001343848 -0.001529665 23 8 -0.005282077 0.004702568 0.009333715 ------------------------------------------------------------------- Cartesian Forces: Max 0.009333715 RMS 0.002016689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009386169 RMS 0.000966073 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 18 19 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07849 0.00051 0.00323 0.00549 0.00822 Eigenvalues --- 0.01015 0.01103 0.01426 0.01786 0.02048 Eigenvalues --- 0.02110 0.02609 0.02669 0.02894 0.03115 Eigenvalues --- 0.03315 0.03521 0.03574 0.03750 0.03820 Eigenvalues --- 0.03928 0.04207 0.04298 0.04555 0.05946 Eigenvalues --- 0.06129 0.06581 0.06665 0.07289 0.08086 Eigenvalues --- 0.08721 0.09538 0.09983 0.10348 0.11677 Eigenvalues --- 0.12623 0.13428 0.15161 0.16227 0.21780 Eigenvalues --- 0.24095 0.27737 0.30158 0.30827 0.32926 Eigenvalues --- 0.34371 0.35902 0.39075 0.39390 0.39895 Eigenvalues --- 0.40127 0.40212 0.40550 0.40652 0.40899 Eigenvalues --- 0.42457 0.44307 0.45629 0.48041 0.51817 Eigenvalues --- 0.66456 0.95233 0.96606 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D74 1 0.64645 0.50435 -0.15114 -0.15086 0.13738 D30 D4 R1 D81 D29 1 -0.11831 0.11381 -0.11329 -0.11266 -0.11056 RFO step: Lambda0=3.880037082D-07 Lambda=-1.62230882D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04233389 RMS(Int)= 0.00085250 Iteration 2 RMS(Cart)= 0.00102046 RMS(Int)= 0.00032217 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00032217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63260 0.00029 0.00000 0.00111 0.00101 2.63361 R2 2.63962 0.00031 0.00000 0.00199 0.00163 2.64126 R3 2.07828 0.00004 0.00000 -0.00055 -0.00055 2.07773 R4 2.81737 -0.00071 0.00000 -0.00818 -0.00801 2.80935 R5 2.08190 0.00032 0.00000 0.00085 0.00085 2.08275 R6 4.13828 -0.00134 0.00000 -0.00537 -0.00518 4.13310 R7 2.64086 -0.00051 0.00000 -0.00885 -0.00908 2.63178 R8 2.81699 -0.00050 0.00000 -0.00064 -0.00058 2.81641 R9 2.08332 -0.00009 0.00000 0.00030 0.00030 2.08362 R10 4.05460 0.00114 0.00000 0.02664 0.02649 4.08109 R11 2.07738 -0.00017 0.00000 0.00035 0.00035 2.07772 R12 2.12369 0.00008 0.00000 0.00024 0.00024 2.12394 R13 2.12742 0.00004 0.00000 0.00129 0.00129 2.12871 R14 2.87144 0.00089 0.00000 0.00294 0.00322 2.87466 R15 2.12299 0.00006 0.00000 0.00145 0.00145 2.12443 R16 2.12919 0.00012 0.00000 -0.00099 -0.00099 2.12820 R17 2.06501 0.00005 0.00000 -0.00044 -0.00044 2.06457 R18 2.66809 -0.00190 0.00000 -0.00404 -0.00386 2.66423 R19 2.81527 -0.00195 0.00000 0.00063 0.00065 2.81592 R20 2.06458 0.00010 0.00000 -0.00081 -0.00081 2.06376 R21 2.80938 -0.00122 0.00000 0.00084 0.00089 2.81027 R22 2.30541 -0.00173 0.00000 0.00115 0.00115 2.30657 R23 2.68610 -0.00939 0.00000 -0.02604 -0.02614 2.65996 R24 2.30622 0.00179 0.00000 -0.00039 -0.00039 2.30583 R25 2.65803 0.00193 0.00000 0.00534 0.00526 2.66329 A1 2.06803 -0.00058 0.00000 -0.00644 -0.00660 2.06142 A2 2.10546 0.00010 0.00000 0.00340 0.00348 2.10894 A3 2.09614 0.00048 0.00000 0.00440 0.00445 2.10058 A4 2.10005 -0.00021 0.00000 -0.00514 -0.00514 2.09491 A5 2.10654 -0.00030 0.00000 -0.00439 -0.00491 2.10163 A6 1.63179 0.00020 0.00000 -0.01788 -0.01766 1.61413 A7 2.00930 0.00061 0.00000 0.01277 0.01328 2.02257 A8 1.70519 -0.00027 0.00000 0.03034 0.02965 1.73483 A9 1.72098 -0.00022 0.00000 -0.02037 -0.02027 1.70071 A10 2.07521 0.00026 0.00000 0.01511 0.01510 2.09031 A11 2.10964 0.00027 0.00000 -0.00821 -0.00851 2.10113 A12 1.60157 0.00027 0.00000 0.01310 0.01340 1.61497 A13 2.02358 -0.00057 0.00000 -0.00278 -0.00245 2.02113 A14 1.78639 -0.00053 0.00000 -0.03563 -0.03642 1.74997 A15 1.68986 0.00038 0.00000 0.01145 0.01188 1.70174 A16 2.05311 0.00056 0.00000 0.00721 0.00690 2.06001 A17 2.10475 -0.00029 0.00000 -0.00259 -0.00247 2.10228 A18 2.11181 -0.00028 0.00000 -0.00304 -0.00292 2.10889 A19 1.91892 0.00014 0.00000 0.00458 0.00491 1.92383 A20 1.88121 -0.00027 0.00000 -0.00690 -0.00653 1.87467 A21 1.97233 0.00076 0.00000 0.00809 0.00698 1.97931 A22 1.85228 0.00005 0.00000 0.00150 0.00133 1.85360 A23 1.92795 -0.00065 0.00000 -0.00482 -0.00466 1.92329 A24 1.90664 -0.00006 0.00000 -0.00298 -0.00250 1.90414 A25 1.98867 -0.00085 0.00000 -0.00445 -0.00570 1.98297 A26 1.92086 0.00050 0.00000 0.00221 0.00261 1.92347 A27 1.86433 -0.00003 0.00000 0.00743 0.00775 1.87207 A28 1.92605 -0.00005 0.00000 -0.00586 -0.00570 1.92035 A29 1.89507 0.00068 0.00000 0.00853 0.00911 1.90418 A30 1.86349 -0.00021 0.00000 -0.00756 -0.00774 1.85575 A31 1.56474 0.00071 0.00000 0.00824 0.00875 1.57350 A32 1.88714 -0.00025 0.00000 -0.00703 -0.00801 1.87914 A33 1.71313 -0.00038 0.00000 0.01551 0.01583 1.72896 A34 2.19123 -0.00037 0.00000 0.00742 0.00765 2.19888 A35 2.11578 -0.00030 0.00000 -0.01324 -0.01350 2.10228 A36 1.86663 0.00057 0.00000 -0.00293 -0.00293 1.86369 A37 1.85960 0.00083 0.00000 0.01077 0.00963 1.86923 A38 1.53788 0.00001 0.00000 0.01533 0.01551 1.55339 A39 1.79640 -0.00062 0.00000 -0.05114 -0.05071 1.74569 A40 2.18802 0.00071 0.00000 0.01044 0.01055 2.19858 A41 1.87038 -0.00117 0.00000 -0.00054 -0.00066 1.86972 A42 2.10405 0.00039 0.00000 0.00091 0.00070 2.10475 A43 2.35326 0.00085 0.00000 -0.00219 -0.00222 2.35104 A44 1.89914 0.00095 0.00000 0.00557 0.00563 1.90477 A45 2.03078 -0.00181 0.00000 -0.00337 -0.00341 2.02737 A46 2.35636 -0.00059 0.00000 0.00023 0.00017 2.35652 A47 1.90710 -0.00138 0.00000 -0.00455 -0.00444 1.90266 A48 2.01970 0.00197 0.00000 0.00437 0.00430 2.02400 A49 1.88142 0.00102 0.00000 0.00246 0.00243 1.88385 D1 -0.58996 0.00013 0.00000 -0.00309 -0.00294 -0.59291 D2 2.95622 -0.00029 0.00000 -0.01525 -0.01527 2.94095 D3 1.17325 -0.00010 0.00000 0.02068 0.02017 1.19342 D4 2.72767 0.00007 0.00000 -0.01230 -0.01208 2.71559 D5 -0.00933 -0.00036 0.00000 -0.02446 -0.02440 -0.03374 D6 -1.79230 -0.00017 0.00000 0.01148 0.01103 -1.78127 D7 0.00885 -0.00011 0.00000 -0.01194 -0.01202 -0.00318 D8 -2.95854 0.00006 0.00000 -0.02175 -0.02171 -2.98026 D9 2.97537 -0.00008 0.00000 -0.00288 -0.00303 2.97234 D10 0.00798 0.00009 0.00000 -0.01269 -0.01272 -0.00474 D11 2.67579 0.00000 0.00000 0.05627 0.05615 2.73194 D12 -1.59571 -0.00001 0.00000 0.05664 0.05668 -1.53903 D13 0.51285 0.00021 0.00000 0.05325 0.05341 0.56626 D14 -0.84897 0.00022 0.00000 0.06425 0.06414 -0.78483 D15 1.16272 0.00020 0.00000 0.06463 0.06466 1.22738 D16 -3.01191 0.00042 0.00000 0.06123 0.06140 -2.95051 D17 0.95408 -0.00002 0.00000 0.05996 0.06014 1.01422 D18 2.96576 -0.00003 0.00000 0.06034 0.06067 3.02643 D19 -1.20886 0.00019 0.00000 0.05694 0.05740 -1.15146 D20 -0.95904 -0.00057 0.00000 -0.06185 -0.06215 -1.02118 D21 1.24819 0.00033 0.00000 -0.04359 -0.04346 1.20473 D22 -2.92403 0.00067 0.00000 -0.04393 -0.04399 -2.96802 D23 1.15708 -0.00079 0.00000 -0.06593 -0.06656 1.09052 D24 -2.91888 0.00011 0.00000 -0.04767 -0.04787 -2.96676 D25 -0.80792 0.00045 0.00000 -0.04801 -0.04840 -0.85632 D26 -3.08431 -0.00027 0.00000 -0.05011 -0.05066 -3.13497 D27 -0.87708 0.00063 0.00000 -0.03186 -0.03197 -0.90905 D28 1.23388 0.00097 0.00000 -0.03219 -0.03250 1.20138 D29 0.61434 0.00033 0.00000 -0.01695 -0.01720 0.59714 D30 -2.70220 0.00016 0.00000 -0.00704 -0.00742 -2.70961 D31 -2.94932 0.00010 0.00000 -0.00645 -0.00640 -2.95571 D32 0.01733 -0.00007 0.00000 0.00345 0.00339 0.02072 D33 -1.22100 0.00074 0.00000 0.01392 0.01446 -1.20654 D34 1.74564 0.00057 0.00000 0.02383 0.02424 1.76989 D35 -0.64114 0.00011 0.00000 0.06811 0.06801 -0.57313 D36 -2.81511 0.00041 0.00000 0.07746 0.07774 -2.73737 D37 1.45141 0.00042 0.00000 0.08118 0.08127 1.53269 D38 2.90217 0.00014 0.00000 0.05969 0.05938 2.96155 D39 0.72819 0.00044 0.00000 0.06904 0.06911 0.79731 D40 -1.28847 0.00045 0.00000 0.07276 0.07264 -1.21582 D41 1.08718 0.00019 0.00000 0.06713 0.06640 1.15358 D42 -1.08679 0.00049 0.00000 0.07648 0.07613 -1.01066 D43 -3.10345 0.00050 0.00000 0.08020 0.07966 -3.02379 D44 -1.10896 -0.00073 0.00000 -0.07101 -0.07094 -1.17990 D45 1.11760 -0.00090 0.00000 -0.06135 -0.06109 1.05651 D46 3.05324 -0.00051 0.00000 -0.06020 -0.06019 2.99305 D47 3.07784 -0.00098 0.00000 -0.08443 -0.08406 2.99378 D48 -0.97878 -0.00116 0.00000 -0.07476 -0.07421 -1.05300 D49 0.95685 -0.00076 0.00000 -0.07362 -0.07331 0.88355 D50 1.00954 -0.00037 0.00000 -0.07600 -0.07587 0.93367 D51 -3.04708 -0.00054 0.00000 -0.06633 -0.06603 -3.11311 D52 -1.11144 -0.00015 0.00000 -0.06519 -0.06512 -1.17656 D53 0.08395 -0.00026 0.00000 -0.08006 -0.08011 0.00383 D54 2.25514 -0.00027 0.00000 -0.08512 -0.08537 2.16976 D55 -1.99119 -0.00015 0.00000 -0.09255 -0.09263 -2.08382 D56 -2.07403 -0.00049 0.00000 -0.08831 -0.08812 -2.16214 D57 0.09716 -0.00051 0.00000 -0.09337 -0.09338 0.00379 D58 2.13402 -0.00039 0.00000 -0.10080 -0.10063 2.03339 D59 2.17799 -0.00014 0.00000 -0.08561 -0.08560 2.09239 D60 -1.93401 -0.00016 0.00000 -0.09067 -0.09086 -2.02487 D61 0.10285 -0.00004 0.00000 -0.09810 -0.09812 0.00474 D62 -0.08591 0.00066 0.00000 0.06666 0.06669 -0.01922 D63 -1.82629 -0.00030 0.00000 0.03406 0.03414 -1.79214 D64 1.82757 -0.00018 0.00000 0.01333 0.01332 1.84089 D65 1.71294 0.00121 0.00000 0.07564 0.07564 1.78858 D66 -0.02744 0.00025 0.00000 0.04304 0.04310 0.01565 D67 -2.65678 0.00037 0.00000 0.02231 0.02228 -2.63450 D68 -1.91538 0.00095 0.00000 0.05324 0.05332 -1.86206 D69 2.62742 -0.00001 0.00000 0.02064 0.02077 2.64820 D70 -0.00191 0.00011 0.00000 -0.00009 -0.00004 -0.00195 D71 1.19546 0.00027 0.00000 0.00479 0.00536 1.20082 D72 -1.94225 0.00024 0.00000 0.00175 0.00253 -1.93973 D73 -0.45515 -0.00027 0.00000 -0.01205 -0.01193 -0.46707 D74 2.69033 -0.00031 0.00000 -0.01509 -0.01476 2.67557 D75 -3.13553 0.00001 0.00000 0.00236 0.00198 -3.13355 D76 0.00995 -0.00002 0.00000 -0.00068 -0.00085 0.00909 D77 -1.20040 0.00024 0.00000 -0.00129 -0.00170 -1.20209 D78 1.95022 0.00009 0.00000 -0.00908 -0.00954 1.94068 D79 3.12573 0.00002 0.00000 0.00877 0.00890 3.13463 D80 -0.00684 -0.00012 0.00000 0.00098 0.00106 -0.00578 D81 0.46682 -0.00002 0.00000 -0.01415 -0.01408 0.45275 D82 -2.66575 -0.00016 0.00000 -0.02195 -0.02191 -2.68766 D83 -0.01420 -0.00006 0.00000 0.00125 0.00149 -0.01271 D84 3.13047 -0.00009 0.00000 -0.00115 -0.00075 3.12971 D85 0.01305 0.00012 0.00000 -0.00137 -0.00157 0.01147 D86 -3.12147 0.00002 0.00000 -0.00747 -0.00772 -3.12919 Item Value Threshold Converged? Maximum Force 0.009386 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.154310 0.001800 NO RMS Displacement 0.042431 0.001200 NO Predicted change in Energy=-1.013440D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.200772 2.770969 0.008002 2 6 0 -1.249820 2.936857 -0.997198 3 6 0 -1.479459 4.880296 0.875762 4 6 0 -2.320656 3.774663 0.973285 5 1 0 -2.727393 1.813953 0.133172 6 1 0 -2.945701 3.619039 1.864331 7 6 0 -0.946241 4.296114 -1.517177 8 1 0 0.081101 4.317484 -1.972534 9 1 0 -1.666945 4.504260 -2.357523 10 6 0 -1.077848 5.388337 -0.466562 11 1 0 -0.117387 5.967685 -0.391067 12 1 0 -1.865661 6.122909 -0.795297 13 1 0 -1.414801 5.606574 1.702848 14 1 0 -0.989136 2.097827 -1.662626 15 6 0 0.267025 3.716579 1.385192 16 1 0 -0.118584 3.575600 2.397633 17 6 0 0.412187 2.712056 0.406653 18 1 0 0.145992 1.659377 0.523624 19 6 0 1.317296 4.737861 1.112471 20 6 0 1.545890 3.113373 -0.468113 21 8 0 2.097980 2.628568 -1.442298 22 8 0 1.649209 5.789191 1.636264 23 8 0 2.060510 4.345278 -0.016610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393648 0.000000 3 C 2.392187 2.708813 0.000000 4 C 1.397693 2.394037 1.392676 0.000000 5 H 1.099489 2.172987 3.392821 2.171545 0.000000 6 H 2.172579 3.395546 2.172074 1.099483 2.510558 7 C 2.495212 1.486646 2.520267 2.891942 3.472359 8 H 3.394286 2.151455 3.296194 3.839393 4.311531 9 H 2.980768 2.116891 3.260474 3.471878 3.816525 10 C 2.887349 2.514140 1.490380 2.494329 3.982072 11 H 3.836501 3.291764 2.154649 3.394878 4.933604 12 H 3.463105 3.251300 2.117942 2.974754 4.491296 13 H 3.395719 3.800639 1.102602 2.169962 4.309380 14 H 2.170755 1.102144 3.798152 3.395990 2.515355 15 C 2.980076 2.929943 2.159621 2.620903 3.762191 16 H 3.270057 3.634909 2.422871 2.630117 3.877765 17 C 2.643851 2.187144 2.915416 2.986409 3.276941 18 H 2.647415 2.427581 3.624971 3.280394 2.903909 19 C 4.179153 3.779471 2.810366 3.765876 5.086037 20 C 3.792282 2.850804 3.752433 4.179128 4.506771 21 O 4.539044 3.391301 4.820971 5.164584 5.141005 22 O 5.155895 4.845131 3.345597 4.500855 6.100528 23 O 4.542860 3.728738 3.689709 4.527705 5.417938 6 7 8 9 10 6 H 0.000000 7 C 3.986334 0.000000 8 H 4.936688 1.123939 0.000000 9 H 4.499209 1.126464 1.799657 0.000000 10 C 3.471650 1.521204 2.181247 2.168954 0.000000 11 H 4.313040 2.179282 2.294253 2.899947 1.124201 12 H 3.809130 2.168784 2.904363 2.258333 1.126193 13 H 2.513967 3.507907 4.172278 4.214889 2.206242 14 H 4.310644 2.203510 2.483611 2.594846 3.502269 15 C 3.249723 3.198690 3.416135 4.285860 2.834158 16 H 2.877306 4.065697 4.437187 5.086388 3.522757 17 C 3.771320 2.838254 2.889212 3.895568 3.185151 18 H 3.898248 3.508592 3.646992 4.436340 4.047641 19 C 4.471040 3.497683 3.349948 4.582699 2.941629 20 C 5.086294 2.951292 2.420490 3.978284 3.472674 21 O 6.111755 3.471830 2.683541 4.304709 4.319059 22 O 5.086725 4.348543 4.200989 5.347734 3.466901 23 O 5.396991 3.360754 2.782889 4.404438 3.337622 11 12 13 14 15 11 H 0.000000 12 H 1.801098 0.000000 13 H 2.489611 2.590483 0.000000 14 H 4.165646 4.209731 4.880462 0.000000 15 C 2.893155 3.885010 2.549809 3.672532 0.000000 16 H 3.674088 4.442506 2.507541 4.407649 1.092523 17 C 3.393512 4.274013 3.660087 2.573499 1.409850 18 H 4.412204 5.070446 4.405339 2.502088 2.233614 19 C 2.414832 3.960953 2.927040 4.471082 1.490121 20 C 3.304470 4.561034 4.437884 2.980696 2.331114 21 O 4.142782 5.323484 5.576746 3.140146 3.539896 22 O 2.694957 4.286976 3.070169 5.609786 2.503835 23 O 2.741470 4.379628 4.077400 4.130465 2.361546 16 17 18 19 20 16 H 0.000000 17 C 2.234150 0.000000 18 H 2.693292 1.092097 0.000000 19 C 2.250387 2.328366 3.346006 0.000000 20 C 3.346136 1.487129 2.248858 2.278039 0.000000 21 O 4.533773 2.503496 2.935037 3.403738 1.220195 22 O 2.933387 3.537079 4.533541 1.220582 3.405742 23 O 3.342069 2.358714 3.342349 1.407591 1.409354 21 22 23 21 O 0.000000 22 O 4.434916 0.000000 23 O 2.231834 2.232946 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 2.314846 -0.672901 -0.672119 2 6 0 1.394941 -1.352260 0.124436 3 6 0 1.348845 1.356057 0.148083 4 6 0 2.292403 0.724544 -0.658414 5 1 0 2.929566 -1.211540 -1.407554 6 1 0 2.892094 1.298580 -1.379327 7 6 0 0.977905 -0.780733 1.431935 8 1 0 -0.026385 -1.187118 1.731086 9 1 0 1.708502 -1.145751 2.207766 10 6 0 0.954616 0.740221 1.446760 11 1 0 -0.061676 1.106709 1.757669 12 1 0 1.677423 1.112293 2.226133 13 1 0 1.176719 2.441558 0.059811 14 1 0 1.248269 -2.438074 0.005197 15 6 0 -0.291202 0.708183 -1.098699 16 1 0 0.063925 1.352970 -1.906004 17 6 0 -0.293247 -0.701653 -1.104519 18 1 0 0.072592 -1.340303 -1.911343 19 6 0 -1.426744 1.136505 -0.234092 20 6 0 -1.424009 -1.141508 -0.244601 21 8 0 -1.883132 -2.220669 0.092289 22 8 0 -1.884601 2.214209 0.110496 23 8 0 -2.078661 -0.004547 0.270208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203349 0.8810942 0.6760506 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6224418548 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503716778966E-01 A.U. after 15 cycles Convg = 0.3704D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403548 0.000042821 -0.000687751 2 6 -0.000954425 -0.002443367 0.000808397 3 6 -0.000278431 0.001980709 0.000050149 4 6 -0.001313654 -0.000926540 -0.000542443 5 1 0.000145521 -0.000007711 -0.000011215 6 1 0.000137165 -0.000174865 0.000047348 7 6 0.000058929 0.001072338 -0.000535740 8 1 0.000193345 0.000193286 0.000063443 9 1 -0.000005312 -0.000102939 -0.000031437 10 6 0.000183819 0.000762209 0.000522009 11 1 -0.000114702 -0.000006190 -0.000032405 12 1 0.000042591 0.000087300 0.000087574 13 1 0.000103447 0.000120264 -0.000122581 14 1 -0.000036328 -0.000120052 -0.000063479 15 6 0.002716933 -0.000602708 -0.001060842 16 1 -0.000106037 0.000118138 0.000039378 17 6 -0.000578353 -0.000082941 0.001117481 18 1 -0.000005131 -0.000139911 -0.000229030 19 6 -0.000932864 0.000489108 0.001342609 20 6 -0.000763303 -0.000223781 0.000062607 21 8 0.000249099 -0.000639307 -0.000609202 22 8 0.000137028 0.000056486 0.000209412 23 8 0.000717115 0.000547654 -0.000424281 ------------------------------------------------------------------- Cartesian Forces: Max 0.002716933 RMS 0.000698301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001807534 RMS 0.000324885 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07638 0.00098 0.00291 0.00650 0.00891 Eigenvalues --- 0.01012 0.01177 0.01385 0.01797 0.02040 Eigenvalues --- 0.02064 0.02601 0.02645 0.02887 0.03120 Eigenvalues --- 0.03319 0.03533 0.03555 0.03750 0.03819 Eigenvalues --- 0.03895 0.04190 0.04291 0.04537 0.05979 Eigenvalues --- 0.06073 0.06566 0.06666 0.07250 0.08086 Eigenvalues --- 0.08868 0.09550 0.10006 0.10347 0.11679 Eigenvalues --- 0.12651 0.13318 0.15196 0.16202 0.22038 Eigenvalues --- 0.24078 0.27893 0.30260 0.30825 0.32939 Eigenvalues --- 0.34408 0.35934 0.39035 0.39438 0.39897 Eigenvalues --- 0.40127 0.40223 0.40549 0.40654 0.40900 Eigenvalues --- 0.42455 0.44314 0.45661 0.47941 0.51795 Eigenvalues --- 0.66569 0.95245 0.96637 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D74 1 0.63792 0.51034 -0.15392 -0.15091 0.13657 D30 D4 D29 R1 D81 1 -0.11583 0.11503 -0.11270 -0.11010 -0.10852 RFO step: Lambda0=2.040709165D-05 Lambda=-1.64733173D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02472662 RMS(Int)= 0.00027542 Iteration 2 RMS(Cart)= 0.00031742 RMS(Int)= 0.00012753 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63361 -0.00082 0.00000 0.00308 0.00302 2.63664 R2 2.64126 0.00020 0.00000 0.00006 -0.00004 2.64122 R3 2.07773 -0.00006 0.00000 -0.00015 -0.00015 2.07759 R4 2.80935 0.00181 0.00000 0.00716 0.00724 2.81659 R5 2.08275 0.00012 0.00000 0.00070 0.00070 2.08345 R6 4.13310 0.00029 0.00000 -0.06804 -0.06810 4.06501 R7 2.63178 0.00168 0.00000 0.00509 0.00506 2.63683 R8 2.81641 -0.00014 0.00000 -0.00238 -0.00240 2.81401 R9 2.08362 -0.00001 0.00000 -0.00112 -0.00112 2.08250 R10 4.08109 0.00145 0.00000 0.02914 0.02922 4.11031 R11 2.07772 -0.00001 0.00000 -0.00011 -0.00011 2.07761 R12 2.12394 0.00015 0.00000 0.00102 0.00102 2.12496 R13 2.12871 0.00001 0.00000 -0.00126 -0.00126 2.12745 R14 2.87466 0.00072 0.00000 0.00077 0.00084 2.87550 R15 2.12443 -0.00010 0.00000 -0.00013 -0.00013 2.12430 R16 2.12820 0.00000 0.00000 -0.00045 -0.00045 2.12775 R17 2.06457 0.00006 0.00000 -0.00048 -0.00048 2.06409 R18 2.66423 -0.00013 0.00000 0.00135 0.00140 2.66563 R19 2.81592 -0.00031 0.00000 -0.00786 -0.00787 2.80805 R20 2.06376 0.00011 0.00000 0.00186 0.00186 2.06562 R21 2.81027 -0.00004 0.00000 0.00289 0.00291 2.81317 R22 2.30657 0.00018 0.00000 -0.00001 -0.00001 2.30656 R23 2.65996 0.00098 0.00000 0.00416 0.00413 2.66409 R24 2.30583 0.00085 0.00000 0.00079 0.00079 2.30662 R25 2.66329 0.00107 0.00000 0.00034 0.00033 2.66362 A1 2.06142 0.00017 0.00000 -0.00003 -0.00004 2.06139 A2 2.10894 -0.00019 0.00000 -0.00172 -0.00176 2.10718 A3 2.10058 0.00000 0.00000 -0.00016 -0.00021 2.10037 A4 2.09491 -0.00022 0.00000 -0.00592 -0.00595 2.08896 A5 2.10163 -0.00005 0.00000 -0.00091 -0.00129 2.10034 A6 1.61413 0.00035 0.00000 0.00361 0.00362 1.61775 A7 2.02257 0.00025 0.00000 -0.00662 -0.00693 2.01565 A8 1.73483 -0.00035 0.00000 0.00608 0.00588 1.74071 A9 1.70071 0.00001 0.00000 0.02619 0.02640 1.72712 A10 2.09031 -0.00012 0.00000 0.00268 0.00270 2.09301 A11 2.10113 0.00027 0.00000 0.00413 0.00403 2.10516 A12 1.61497 -0.00008 0.00000 0.00592 0.00589 1.62086 A13 2.02113 -0.00015 0.00000 -0.00261 -0.00258 2.01855 A14 1.74997 -0.00002 0.00000 -0.02212 -0.02222 1.72776 A15 1.70174 0.00011 0.00000 0.00555 0.00560 1.70734 A16 2.06001 0.00012 0.00000 0.00194 0.00197 2.06198 A17 2.10228 -0.00020 0.00000 -0.00187 -0.00193 2.10035 A18 2.10889 0.00004 0.00000 -0.00182 -0.00186 2.10703 A19 1.92383 0.00011 0.00000 -0.00326 -0.00325 1.92057 A20 1.87467 -0.00016 0.00000 -0.00070 -0.00074 1.87393 A21 1.97931 0.00019 0.00000 0.00551 0.00553 1.98484 A22 1.85360 0.00005 0.00000 0.00216 0.00217 1.85577 A23 1.92329 -0.00026 0.00000 -0.00704 -0.00712 1.91617 A24 1.90414 0.00007 0.00000 0.00344 0.00350 1.90763 A25 1.98297 -0.00024 0.00000 -0.00331 -0.00340 1.97957 A26 1.92347 0.00008 0.00000 -0.00111 -0.00110 1.92237 A27 1.87207 0.00003 0.00000 0.00206 0.00209 1.87417 A28 1.92035 0.00008 0.00000 -0.00041 -0.00042 1.91993 A29 1.90418 0.00013 0.00000 0.00160 0.00166 1.90584 A30 1.85575 -0.00008 0.00000 0.00161 0.00159 1.85734 A31 1.57350 0.00017 0.00000 -0.03246 -0.03251 1.54099 A32 1.87914 -0.00013 0.00000 -0.00931 -0.00978 1.86935 A33 1.72896 -0.00024 0.00000 0.02696 0.02718 1.75614 A34 2.19888 -0.00036 0.00000 -0.00016 -0.00052 2.19836 A35 2.10228 -0.00030 0.00000 0.00378 0.00396 2.10624 A36 1.86369 0.00071 0.00000 0.00663 0.00659 1.87029 A37 1.86923 0.00035 0.00000 0.01475 0.01448 1.88372 A38 1.55339 -0.00026 0.00000 0.02530 0.02561 1.57900 A39 1.74569 -0.00010 0.00000 -0.00812 -0.00803 1.73766 A40 2.19858 0.00019 0.00000 -0.01363 -0.01400 2.18458 A41 1.86972 -0.00012 0.00000 -0.00481 -0.00484 1.86488 A42 2.10475 -0.00006 0.00000 0.00154 0.00129 2.10604 A43 2.35104 0.00015 0.00000 0.00352 0.00353 2.35457 A44 1.90477 -0.00039 0.00000 -0.00282 -0.00285 1.90192 A45 2.02737 0.00024 0.00000 -0.00070 -0.00068 2.02669 A46 2.35652 -0.00036 0.00000 -0.00315 -0.00316 2.35336 A47 1.90266 -0.00002 0.00000 0.00047 0.00047 1.90313 A48 2.02400 0.00038 0.00000 0.00269 0.00267 2.02668 A49 1.88385 -0.00018 0.00000 0.00075 0.00069 1.88454 D1 -0.59291 0.00007 0.00000 -0.00321 -0.00321 -0.59611 D2 2.94095 0.00004 0.00000 0.03770 0.03766 2.97861 D3 1.19342 -0.00017 0.00000 0.00504 0.00478 1.19820 D4 2.71559 0.00016 0.00000 0.00976 0.00983 2.72542 D5 -0.03374 0.00013 0.00000 0.05067 0.05070 0.01696 D6 -1.78127 -0.00008 0.00000 0.01801 0.01782 -1.76346 D7 -0.00318 0.00002 0.00000 0.00777 0.00777 0.00459 D8 -2.98026 0.00024 0.00000 0.01979 0.01987 -2.96039 D9 2.97234 -0.00009 0.00000 -0.00529 -0.00537 2.96697 D10 -0.00474 0.00013 0.00000 0.00673 0.00673 0.00199 D11 2.73194 0.00000 0.00000 -0.00510 -0.00517 2.72677 D12 -1.53903 0.00003 0.00000 -0.00463 -0.00470 -1.54373 D13 0.56626 0.00012 0.00000 0.00262 0.00263 0.56889 D14 -0.78483 -0.00003 0.00000 -0.04299 -0.04291 -0.82774 D15 1.22738 0.00000 0.00000 -0.04252 -0.04245 1.18494 D16 -2.95051 0.00009 0.00000 -0.03527 -0.03511 -2.98562 D17 1.01422 -0.00014 0.00000 -0.01157 -0.01148 1.00275 D18 3.02643 -0.00011 0.00000 -0.01110 -0.01101 3.01542 D19 -1.15146 -0.00002 0.00000 -0.00385 -0.00367 -1.15514 D20 -1.02118 -0.00011 0.00000 -0.03463 -0.03482 -1.05601 D21 1.20473 0.00008 0.00000 -0.03654 -0.03636 1.16837 D22 -2.96802 -0.00005 0.00000 -0.03072 -0.03074 -2.99876 D23 1.09052 -0.00031 0.00000 -0.03900 -0.03922 1.05130 D24 -2.96676 -0.00012 0.00000 -0.04091 -0.04075 -3.00751 D25 -0.85632 -0.00024 0.00000 -0.03509 -0.03514 -0.89145 D26 -3.13497 -0.00012 0.00000 -0.03774 -0.03792 3.11030 D27 -0.90905 0.00006 0.00000 -0.03965 -0.03945 -0.94851 D28 1.20138 -0.00006 0.00000 -0.03383 -0.03384 1.16755 D29 0.59714 0.00023 0.00000 -0.00546 -0.00542 0.59172 D30 -2.70961 -0.00001 0.00000 -0.01753 -0.01757 -2.72718 D31 -2.95571 0.00020 0.00000 0.00562 0.00572 -2.94999 D32 0.02072 -0.00005 0.00000 -0.00645 -0.00643 0.01429 D33 -1.20654 0.00032 0.00000 0.01631 0.01649 -1.19005 D34 1.76989 0.00008 0.00000 0.00424 0.00434 1.77423 D35 -0.57313 0.00008 0.00000 0.00483 0.00480 -0.56833 D36 -2.73737 0.00008 0.00000 0.00868 0.00870 -2.72867 D37 1.53269 0.00011 0.00000 0.00621 0.00622 1.53891 D38 2.96155 0.00001 0.00000 -0.00723 -0.00724 2.95431 D39 0.79731 0.00001 0.00000 -0.00338 -0.00334 0.79397 D40 -1.21582 0.00005 0.00000 -0.00585 -0.00582 -1.22164 D41 1.15358 -0.00006 0.00000 -0.00086 -0.00101 1.15257 D42 -1.01066 -0.00006 0.00000 0.00299 0.00289 -1.00777 D43 -3.02379 -0.00002 0.00000 0.00052 0.00041 -3.02338 D44 -1.17990 -0.00024 0.00000 -0.02628 -0.02645 -1.20635 D45 1.05651 -0.00058 0.00000 -0.04203 -0.04173 1.01478 D46 2.99305 0.00006 0.00000 -0.02670 -0.02657 2.96649 D47 2.99378 -0.00009 0.00000 -0.02691 -0.02708 2.96670 D48 -1.05300 -0.00044 0.00000 -0.04266 -0.04236 -1.09536 D49 0.88355 0.00020 0.00000 -0.02733 -0.02719 0.85635 D50 0.93367 0.00004 0.00000 -0.02028 -0.02048 0.91319 D51 -3.11311 -0.00031 0.00000 -0.03603 -0.03577 3.13431 D52 -1.17656 0.00033 0.00000 -0.02070 -0.02060 -1.19716 D53 0.00383 0.00004 0.00000 -0.00353 -0.00354 0.00030 D54 2.16976 0.00004 0.00000 -0.00775 -0.00780 2.16197 D55 -2.08382 0.00007 0.00000 -0.00512 -0.00515 -2.08897 D56 -2.16214 -0.00004 0.00000 0.00213 0.00217 -2.15997 D57 0.00379 -0.00004 0.00000 -0.00209 -0.00209 0.00170 D58 2.03339 -0.00001 0.00000 0.00054 0.00056 2.03395 D59 2.09239 0.00000 0.00000 0.00153 0.00158 2.09396 D60 -2.02487 0.00000 0.00000 -0.00269 -0.00268 -2.02755 D61 0.00474 0.00003 0.00000 -0.00006 -0.00004 0.00470 D62 -0.01922 -0.00005 0.00000 0.04253 0.04262 0.02340 D63 -1.79214 -0.00008 0.00000 0.00360 0.00391 -1.78823 D64 1.84089 -0.00007 0.00000 0.03750 0.03750 1.87839 D65 1.78858 -0.00011 0.00000 -0.00854 -0.00860 1.77998 D66 0.01565 -0.00014 0.00000 -0.04747 -0.04730 -0.03165 D67 -2.63450 -0.00013 0.00000 -0.01357 -0.01371 -2.64821 D68 -1.86206 -0.00002 0.00000 0.01323 0.01330 -1.84876 D69 2.64820 -0.00005 0.00000 -0.02570 -0.02540 2.62280 D70 -0.00195 -0.00004 0.00000 0.00820 0.00819 0.00624 D71 1.20082 0.00009 0.00000 -0.02033 -0.02026 1.18056 D72 -1.93973 0.00007 0.00000 -0.01779 -0.01766 -1.95739 D73 -0.46707 0.00010 0.00000 0.00082 0.00079 -0.46628 D74 2.67557 0.00009 0.00000 0.00336 0.00338 2.67895 D75 -3.13355 0.00007 0.00000 -0.01804 -0.01808 3.13155 D76 0.00909 0.00005 0.00000 -0.01550 -0.01549 -0.00640 D77 -1.20209 0.00020 0.00000 0.02130 0.02108 -1.18101 D78 1.94068 0.00033 0.00000 0.01293 0.01274 1.95342 D79 3.13463 -0.00010 0.00000 0.00995 0.00998 -3.13857 D80 -0.00578 0.00002 0.00000 0.00158 0.00164 -0.00413 D81 0.45275 -0.00018 0.00000 0.04666 0.04681 0.49955 D82 -2.68766 -0.00006 0.00000 0.03829 0.03847 -2.64919 D83 -0.01271 -0.00003 0.00000 0.01650 0.01649 0.00378 D84 3.12971 -0.00005 0.00000 0.01851 0.01853 -3.13494 D85 0.01147 0.00001 0.00000 -0.01132 -0.01136 0.00012 D86 -3.12919 0.00011 0.00000 -0.01790 -0.01794 3.13606 Item Value Threshold Converged? Maximum Force 0.001808 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.095050 0.001800 NO RMS Displacement 0.024746 0.001200 NO Predicted change in Energy=-7.658284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.191874 2.762237 0.000493 2 6 0 -1.225660 2.938768 -0.990459 3 6 0 -1.505677 4.881405 0.882810 4 6 0 -2.334041 3.761711 0.967099 5 1 0 -2.703481 1.796569 0.120689 6 1 0 -2.957144 3.589655 1.856411 7 6 0 -0.932360 4.308437 -1.499875 8 1 0 0.104348 4.344337 -1.933925 9 1 0 -1.639617 4.508431 -2.352642 10 6 0 -1.089347 5.398688 -0.450056 11 1 0 -0.133820 5.983501 -0.357128 12 1 0 -1.877273 6.128187 -0.788850 13 1 0 -1.453023 5.604361 1.712864 14 1 0 -0.974802 2.113409 -1.677036 15 6 0 0.276507 3.735594 1.374658 16 1 0 -0.118330 3.617472 2.386192 17 6 0 0.394278 2.715852 0.407176 18 1 0 0.128062 1.667089 0.562265 19 6 0 1.334809 4.738000 1.086129 20 6 0 1.534608 3.087368 -0.474728 21 8 0 2.066941 2.584254 -1.451146 22 8 0 1.677387 5.797535 1.585966 23 8 0 2.076288 4.311990 -0.034673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395248 0.000000 3 C 2.395877 2.713188 0.000000 4 C 1.397672 2.395365 1.395352 0.000000 5 H 1.099411 2.173299 3.395848 2.171332 0.000000 6 H 2.171334 3.395049 2.173309 1.099426 2.508432 7 C 2.495639 1.490476 2.516779 2.889564 3.474562 8 H 3.393766 2.152828 3.288559 3.834205 4.312362 9 H 2.981850 2.119138 3.259633 3.472823 3.821436 10 C 2.892998 2.522265 1.489109 2.497456 3.988289 11 H 3.839274 3.296001 2.152686 3.395718 4.935775 12 H 3.471550 3.261539 2.118253 2.981979 4.502532 13 H 3.399381 3.803293 1.102010 2.174331 4.312534 14 H 2.171715 1.102513 3.807420 3.399394 2.514068 15 C 2.988086 2.912939 2.175082 2.642300 3.769959 16 H 3.274533 3.617815 2.404665 2.635147 3.889884 17 C 2.618343 2.151110 2.919876 2.975072 3.243959 18 H 2.626221 2.420885 3.619901 3.257803 2.868692 19 C 4.185658 3.755723 2.851362 3.798390 5.088407 20 C 3.770704 2.811963 3.782171 4.183306 4.470133 21 O 4.502936 3.343521 4.846428 5.157805 5.084097 22 O 5.167004 4.820600 3.386092 4.540828 6.111201 23 O 4.540944 3.701638 3.741187 4.556023 5.403488 6 7 8 9 10 6 H 0.000000 7 C 3.985104 0.000000 8 H 4.930408 1.124478 0.000000 9 H 4.505125 1.125799 1.801018 0.000000 10 C 3.475781 1.521648 2.176794 2.171449 0.000000 11 H 4.312936 2.179307 2.286891 2.902643 1.124133 12 H 3.821998 2.170233 2.901748 2.263965 1.125956 13 H 2.518338 3.503171 4.160786 4.214763 2.202904 14 H 4.312102 2.202574 2.491504 2.575763 3.508798 15 C 3.272596 3.170559 3.368519 4.261640 2.821528 16 H 2.887958 4.030085 4.386493 5.056152 3.487106 17 C 3.754443 2.816582 2.866491 3.868677 3.183331 18 H 3.858700 3.514773 3.660489 4.437859 4.053605 19 C 4.509201 3.465833 3.284772 4.552478 2.944980 20 C 5.085503 2.937323 2.398931 3.952428 3.496849 21 O 6.098540 3.459911 2.680063 4.272438 4.345731 22 O 5.140695 4.307041 4.120178 5.308195 3.458219 23 O 5.425256 3.346459 2.738019 4.384007 3.372640 11 12 13 14 15 11 H 0.000000 12 H 1.801929 0.000000 13 H 2.483730 2.590937 0.000000 14 H 4.174568 4.209723 4.889465 0.000000 15 C 2.867148 3.878664 2.568648 3.675608 0.000000 16 H 3.622725 4.413440 2.486464 4.416511 1.092269 17 C 3.397142 4.270181 3.668900 2.565396 1.410590 18 H 4.421004 5.074275 4.396114 2.535740 2.227269 19 C 2.406478 3.970597 2.985865 4.456216 1.485957 20 C 3.344409 4.581068 4.477361 2.948097 2.328786 21 O 4.194652 5.343681 5.614460 3.086247 3.537853 22 O 2.662831 4.287737 3.138931 5.590534 2.501742 23 O 2.789713 4.415653 4.144894 4.103689 2.357468 16 17 18 19 20 16 H 0.000000 17 C 2.234321 0.000000 18 H 2.681681 1.093082 0.000000 19 C 2.248857 2.331235 3.340833 0.000000 20 C 3.346353 1.488668 2.251870 2.280522 0.000000 21 O 4.535208 2.503694 2.941814 3.407698 1.220612 22 O 2.935581 3.540153 4.528681 1.220578 3.407617 23 O 3.340552 2.360518 3.338775 1.409777 1.409527 21 22 23 21 O 0.000000 22 O 4.438578 0.000000 23 O 2.234180 2.234375 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 2.298505 -0.727495 -0.650409 2 6 0 1.348695 -1.358931 0.153251 3 6 0 1.395162 1.353651 0.119675 4 6 0 2.320440 0.669870 -0.669825 5 1 0 2.893291 -1.302400 -1.374577 6 1 0 2.931215 1.205487 -1.410639 7 6 0 0.945038 -0.737185 1.446314 8 1 0 -0.077809 -1.097033 1.744214 9 1 0 1.654811 -1.112246 2.235601 10 6 0 0.970995 0.784138 1.428561 11 1 0 -0.036607 1.189346 1.718768 12 1 0 1.697662 1.151126 2.206412 13 1 0 1.252545 2.440193 0.003430 14 1 0 1.194572 -2.448296 0.082068 15 6 0 -0.287121 0.702533 -1.095623 16 1 0 0.088008 1.340883 -1.898641 17 6 0 -0.282881 -0.708032 -1.088346 18 1 0 0.074321 -1.340755 -1.904982 19 6 0 -1.424654 1.141909 -0.246484 20 6 0 -1.427062 -1.138599 -0.238879 21 8 0 -1.882802 -2.216043 0.109419 22 8 0 -1.877470 2.222511 0.095666 23 8 0 -2.091565 0.003850 0.251032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2218798 0.8817697 0.6750786 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6838650367 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.502766197724E-01 A.U. after 15 cycles Convg = 0.3814D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000456605 0.001561074 0.002433432 2 6 0.000005856 0.000973829 -0.000203259 3 6 0.000846158 -0.000924977 -0.000105971 4 6 0.001106013 -0.000965839 -0.001164952 5 1 -0.000465671 0.000152548 -0.000336001 6 1 -0.000374416 0.000273319 -0.000235166 7 6 0.000430978 0.000115855 -0.000636553 8 1 -0.000289460 0.000071862 -0.000438288 9 1 -0.000124786 0.000157163 0.000035310 10 6 -0.000783143 -0.000391144 -0.000309413 11 1 -0.000238769 0.000286712 -0.000195826 12 1 0.000043975 0.000154560 -0.000081300 13 1 -0.000224805 -0.000193964 0.000364268 14 1 0.000844077 -0.000370275 0.000713383 15 6 -0.003344547 0.001178222 0.001122563 16 1 0.001007521 -0.000362587 0.000610522 17 6 0.000467715 -0.001388012 -0.000301090 18 1 0.000353415 -0.000301928 -0.000799821 19 6 0.000191422 0.000101206 -0.000040204 20 6 0.000390716 -0.000186144 -0.000337791 21 8 0.000224514 -0.000076140 0.000471286 22 8 0.000384060 -0.000118847 0.000136872 23 8 0.000005781 0.000253506 -0.000702001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003344547 RMS 0.000748577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001989107 RMS 0.000344755 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 18 19 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07719 0.00208 0.00506 0.00656 0.00878 Eigenvalues --- 0.01008 0.01186 0.01426 0.01800 0.02058 Eigenvalues --- 0.02146 0.02609 0.02674 0.02894 0.03127 Eigenvalues --- 0.03314 0.03533 0.03569 0.03757 0.03839 Eigenvalues --- 0.03901 0.04225 0.04279 0.04563 0.05988 Eigenvalues --- 0.06084 0.06568 0.06670 0.07246 0.08096 Eigenvalues --- 0.08896 0.09528 0.09972 0.10366 0.11686 Eigenvalues --- 0.12648 0.13334 0.15200 0.16244 0.22079 Eigenvalues --- 0.24092 0.27924 0.30303 0.30874 0.32980 Eigenvalues --- 0.34450 0.35966 0.39036 0.39444 0.39898 Eigenvalues --- 0.40130 0.40224 0.40551 0.40655 0.40900 Eigenvalues --- 0.42474 0.44316 0.45675 0.47979 0.51835 Eigenvalues --- 0.66703 0.95251 0.96652 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D74 1 0.62677 0.52109 -0.15196 -0.15138 0.13507 D81 D30 D4 D29 R1 1 -0.12066 -0.11281 0.11215 -0.11143 -0.11032 RFO step: Lambda0=1.569931744D-05 Lambda=-3.15307758D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01289704 RMS(Int)= 0.00011941 Iteration 2 RMS(Cart)= 0.00012797 RMS(Int)= 0.00005037 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63664 0.00089 0.00000 -0.00265 -0.00266 2.63398 R2 2.64122 -0.00199 0.00000 -0.00202 -0.00202 2.63920 R3 2.07759 0.00005 0.00000 0.00006 0.00006 2.07765 R4 2.81659 0.00030 0.00000 0.00347 0.00348 2.82007 R5 2.08345 0.00002 0.00000 -0.00061 -0.00061 2.08284 R6 4.06501 -0.00008 0.00000 0.03792 0.03789 4.10290 R7 2.63683 -0.00082 0.00000 -0.00022 -0.00022 2.63662 R8 2.81401 0.00049 0.00000 0.00085 0.00085 2.81486 R9 2.08250 0.00014 0.00000 0.00045 0.00045 2.08295 R10 4.11031 -0.00015 0.00000 -0.00808 -0.00805 4.10226 R11 2.07761 -0.00002 0.00000 0.00001 0.00001 2.07763 R12 2.12496 -0.00010 0.00000 -0.00141 -0.00141 2.12354 R13 2.12745 0.00008 0.00000 0.00070 0.00070 2.12815 R14 2.87550 -0.00019 0.00000 0.00093 0.00094 2.87643 R15 2.12430 -0.00007 0.00000 -0.00006 -0.00006 2.12424 R16 2.12775 0.00009 0.00000 0.00032 0.00032 2.12806 R17 2.06409 0.00024 0.00000 0.00078 0.00078 2.06486 R18 2.66563 0.00133 0.00000 -0.00047 -0.00043 2.66519 R19 2.80805 0.00065 0.00000 0.00424 0.00424 2.81229 R20 2.06562 0.00009 0.00000 -0.00109 -0.00109 2.06453 R21 2.81317 0.00034 0.00000 -0.00090 -0.00087 2.81230 R22 2.30656 0.00006 0.00000 -0.00030 -0.00030 2.30626 R23 2.66409 0.00051 0.00000 0.00398 0.00394 2.66803 R24 2.30662 -0.00025 0.00000 0.00005 0.00005 2.30668 R25 2.66362 0.00005 0.00000 -0.00134 -0.00135 2.66227 A1 2.06139 0.00012 0.00000 -0.00061 -0.00063 2.06076 A2 2.10718 -0.00001 0.00000 0.00100 0.00097 2.10816 A3 2.10037 -0.00007 0.00000 0.00159 0.00156 2.10193 A4 2.08896 -0.00022 0.00000 -0.00167 -0.00171 2.08725 A5 2.10034 0.00028 0.00000 0.00595 0.00581 2.10615 A6 1.61775 -0.00032 0.00000 0.00005 0.00006 1.61781 A7 2.01565 -0.00008 0.00000 0.00458 0.00451 2.02016 A8 1.74071 0.00103 0.00000 0.00476 0.00473 1.74544 A9 1.72712 -0.00064 0.00000 -0.02619 -0.02613 1.70099 A10 2.09301 -0.00017 0.00000 -0.00289 -0.00291 2.09010 A11 2.10516 -0.00011 0.00000 -0.00475 -0.00476 2.10040 A12 1.62086 -0.00028 0.00000 0.00084 0.00085 1.62171 A13 2.01855 0.00014 0.00000 0.00492 0.00493 2.02347 A14 1.72776 0.00078 0.00000 0.00954 0.00955 1.73730 A15 1.70734 -0.00013 0.00000 -0.00354 -0.00357 1.70377 A16 2.06198 0.00032 0.00000 0.00063 0.00063 2.06260 A17 2.10035 -0.00011 0.00000 0.00117 0.00114 2.10150 A18 2.10703 -0.00017 0.00000 -0.00006 -0.00009 2.10694 A19 1.92057 0.00026 0.00000 0.00315 0.00316 1.92373 A20 1.87393 0.00017 0.00000 -0.00241 -0.00243 1.87150 A21 1.98484 -0.00051 0.00000 -0.00320 -0.00321 1.98163 A22 1.85577 -0.00019 0.00000 -0.00016 -0.00015 1.85562 A23 1.91617 0.00020 0.00000 0.00533 0.00533 1.92150 A24 1.90763 0.00007 0.00000 -0.00278 -0.00279 1.90485 A25 1.97957 0.00010 0.00000 0.00086 0.00084 1.98041 A26 1.92237 0.00013 0.00000 0.00189 0.00188 1.92425 A27 1.87417 -0.00005 0.00000 0.00004 0.00005 1.87422 A28 1.91993 -0.00015 0.00000 0.00069 0.00070 1.92063 A29 1.90584 0.00008 0.00000 -0.00018 -0.00019 1.90566 A30 1.85734 -0.00013 0.00000 -0.00365 -0.00365 1.85370 A31 1.54099 0.00027 0.00000 0.02307 0.02303 1.56402 A32 1.86935 -0.00003 0.00000 0.00673 0.00667 1.87602 A33 1.75614 0.00039 0.00000 -0.01153 -0.01150 1.74463 A34 2.19836 0.00015 0.00000 -0.00002 -0.00028 2.19809 A35 2.10624 0.00005 0.00000 -0.00705 -0.00703 2.09921 A36 1.87029 -0.00049 0.00000 -0.00341 -0.00343 1.86685 A37 1.88372 -0.00053 0.00000 -0.00956 -0.00956 1.87416 A38 1.57900 0.00017 0.00000 -0.01370 -0.01359 1.56541 A39 1.73766 0.00031 0.00000 -0.00254 -0.00254 1.73512 A40 2.18458 0.00025 0.00000 0.01551 0.01540 2.19997 A41 1.86488 0.00014 0.00000 0.00311 0.00305 1.86792 A42 2.10604 -0.00038 0.00000 -0.00492 -0.00513 2.10091 A43 2.35457 0.00012 0.00000 -0.00105 -0.00104 2.35353 A44 1.90192 0.00017 0.00000 0.00116 0.00111 1.90303 A45 2.02669 -0.00028 0.00000 -0.00009 -0.00007 2.02661 A46 2.35336 0.00006 0.00000 -0.00024 -0.00026 2.35310 A47 1.90313 0.00004 0.00000 0.00082 0.00082 1.90395 A48 2.02668 -0.00010 0.00000 -0.00052 -0.00055 2.02613 A49 1.88454 0.00015 0.00000 -0.00159 -0.00166 1.88288 D1 -0.59611 -0.00044 0.00000 -0.00510 -0.00510 -0.60121 D2 2.97861 -0.00037 0.00000 -0.02945 -0.02950 2.94911 D3 1.19820 0.00053 0.00000 0.00017 0.00013 1.19833 D4 2.72542 -0.00064 0.00000 -0.01762 -0.01760 2.70782 D5 0.01696 -0.00057 0.00000 -0.04197 -0.04201 -0.02504 D6 -1.76346 0.00033 0.00000 -0.01235 -0.01237 -1.77583 D7 0.00459 0.00001 0.00000 -0.00617 -0.00618 -0.00159 D8 -2.96039 -0.00023 0.00000 -0.01717 -0.01716 -2.97756 D9 2.96697 0.00021 0.00000 0.00624 0.00622 2.97319 D10 0.00199 -0.00003 0.00000 -0.00476 -0.00477 -0.00278 D11 2.72677 0.00023 0.00000 0.02004 0.02003 2.74681 D12 -1.54373 0.00024 0.00000 0.02015 0.02014 -1.52359 D13 0.56889 0.00013 0.00000 0.01295 0.01294 0.58184 D14 -0.82774 0.00024 0.00000 0.04368 0.04368 -0.78406 D15 1.18494 0.00025 0.00000 0.04379 0.04379 1.22873 D16 -2.98562 0.00014 0.00000 0.03659 0.03659 -2.94903 D17 1.00275 0.00004 0.00000 0.01755 0.01756 1.02031 D18 3.01542 0.00005 0.00000 0.01766 0.01767 3.03310 D19 -1.15514 -0.00006 0.00000 0.01046 0.01047 -1.14466 D20 -1.05601 0.00032 0.00000 0.01063 0.01061 -1.04540 D21 1.16837 0.00052 0.00000 0.01928 0.01936 1.18774 D22 -2.99876 0.00019 0.00000 0.01121 0.01121 -2.98754 D23 1.05130 0.00018 0.00000 0.00967 0.00962 1.06092 D24 -3.00751 0.00038 0.00000 0.01832 0.01837 -2.98914 D25 -0.89145 0.00005 0.00000 0.01025 0.01022 -0.88123 D26 3.11030 0.00020 0.00000 0.00848 0.00841 3.11871 D27 -0.94851 0.00040 0.00000 0.01713 0.01716 -0.93135 D28 1.16755 0.00008 0.00000 0.00906 0.00901 1.17656 D29 0.59172 0.00035 0.00000 0.00813 0.00814 0.59986 D30 -2.72718 0.00059 0.00000 0.01930 0.01929 -2.70789 D31 -2.94999 -0.00002 0.00000 0.00142 0.00145 -2.94854 D32 0.01429 0.00022 0.00000 0.01259 0.01261 0.02689 D33 -1.19005 -0.00037 0.00000 -0.00301 -0.00299 -1.19304 D34 1.77423 -0.00012 0.00000 0.00816 0.00816 1.78239 D35 -0.56833 -0.00036 0.00000 0.00106 0.00107 -0.56725 D36 -2.72867 -0.00034 0.00000 -0.00192 -0.00191 -2.73058 D37 1.53891 -0.00022 0.00000 0.00140 0.00140 1.54031 D38 2.95431 0.00005 0.00000 0.00949 0.00953 2.96383 D39 0.79397 0.00007 0.00000 0.00651 0.00654 0.80051 D40 -1.22164 0.00019 0.00000 0.00983 0.00985 -1.21179 D41 1.15257 -0.00025 0.00000 0.00712 0.00712 1.15969 D42 -1.00777 -0.00023 0.00000 0.00414 0.00413 -1.00364 D43 -3.02338 -0.00012 0.00000 0.00746 0.00745 -3.01593 D44 -1.20635 -0.00004 0.00000 0.00101 0.00095 -1.20540 D45 1.01478 0.00021 0.00000 0.01071 0.01081 1.02559 D46 2.96649 -0.00018 0.00000 0.00447 0.00450 2.97099 D47 2.96670 0.00008 0.00000 0.00233 0.00225 2.96895 D48 -1.09536 0.00033 0.00000 0.01202 0.01212 -1.08324 D49 0.85635 -0.00006 0.00000 0.00579 0.00580 0.86216 D50 0.91319 -0.00023 0.00000 -0.00418 -0.00425 0.90893 D51 3.13431 0.00003 0.00000 0.00552 0.00562 3.13993 D52 -1.19716 -0.00036 0.00000 -0.00072 -0.00070 -1.19786 D53 0.00030 0.00003 0.00000 -0.00976 -0.00976 -0.00946 D54 2.16197 0.00016 0.00000 -0.00613 -0.00613 2.15584 D55 -2.08897 -0.00004 0.00000 -0.01025 -0.01024 -2.09921 D56 -2.15997 -0.00010 0.00000 -0.01567 -0.01567 -2.17564 D57 0.00170 0.00003 0.00000 -0.01204 -0.01204 -0.01034 D58 2.03395 -0.00017 0.00000 -0.01615 -0.01615 2.01780 D59 2.09396 -0.00004 0.00000 -0.01691 -0.01690 2.07707 D60 -2.02755 0.00010 0.00000 -0.01328 -0.01327 -2.04082 D61 0.00470 -0.00010 0.00000 -0.01739 -0.01738 -0.01268 D62 0.02340 -0.00005 0.00000 -0.01335 -0.01335 0.01004 D63 -1.78823 0.00003 0.00000 0.00464 0.00478 -1.78345 D64 1.87839 0.00014 0.00000 -0.01881 -0.01884 1.85955 D65 1.77998 0.00034 0.00000 0.02233 0.02231 1.80229 D66 -0.03165 0.00042 0.00000 0.04031 0.04044 0.00879 D67 -2.64821 0.00054 0.00000 0.01687 0.01682 -2.63139 D68 -1.84876 -0.00028 0.00000 -0.00174 -0.00172 -1.85048 D69 2.62280 -0.00020 0.00000 0.01624 0.01641 2.63921 D70 0.00624 -0.00008 0.00000 -0.00720 -0.00721 -0.00098 D71 1.18056 0.00034 0.00000 0.02435 0.02434 1.20490 D72 -1.95739 0.00019 0.00000 0.01546 0.01548 -1.94191 D73 -0.46628 -0.00023 0.00000 0.00566 0.00569 -0.46059 D74 2.67895 -0.00038 0.00000 -0.00323 -0.00317 2.67579 D75 3.13155 0.00030 0.00000 0.02592 0.02590 -3.12573 D76 -0.00640 0.00016 0.00000 0.01703 0.01704 0.01064 D77 -1.18101 -0.00045 0.00000 -0.02628 -0.02634 -1.20735 D78 1.95342 -0.00043 0.00000 -0.01534 -0.01536 1.93806 D79 -3.13857 -0.00004 0.00000 -0.01582 -0.01586 3.12876 D80 -0.00413 -0.00002 0.00000 -0.00488 -0.00488 -0.00901 D81 0.49955 -0.00015 0.00000 -0.04525 -0.04512 0.45443 D82 -2.64919 -0.00013 0.00000 -0.03431 -0.03415 -2.68335 D83 0.00378 -0.00017 0.00000 -0.02004 -0.02005 -0.01627 D84 -3.13494 -0.00028 0.00000 -0.02704 -0.02705 3.12120 D85 0.00012 0.00012 0.00000 0.01555 0.01554 0.01566 D86 3.13606 0.00014 0.00000 0.02418 0.02421 -3.12292 Item Value Threshold Converged? Maximum Force 0.001989 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.058863 0.001800 NO RMS Displacement 0.012901 0.001200 NO Predicted change in Energy=-1.545660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.195352 2.765124 0.000731 2 6 0 -1.232486 2.937211 -0.992278 3 6 0 -1.496144 4.880721 0.879861 4 6 0 -2.331844 3.766659 0.964471 5 1 0 -2.717740 1.804811 0.117720 6 1 0 -2.965254 3.605587 1.848553 7 6 0 -0.943579 4.307034 -1.509117 8 1 0 0.082907 4.341663 -1.965074 9 1 0 -1.668924 4.507276 -2.346991 10 6 0 -1.084870 5.396582 -0.455627 11 1 0 -0.125770 5.976606 -0.370205 12 1 0 -1.869176 6.133196 -0.787917 13 1 0 -1.442596 5.601168 1.712351 14 1 0 -0.961309 2.105461 -1.662712 15 6 0 0.274320 3.729094 1.381544 16 1 0 -0.105337 3.602306 2.398271 17 6 0 0.406059 2.711287 0.414161 18 1 0 0.139658 1.660067 0.546579 19 6 0 1.328504 4.739660 1.094863 20 6 0 1.540265 3.094542 -0.469833 21 8 0 2.085622 2.589053 -1.437837 22 8 0 1.675426 5.790939 1.608554 23 8 0 2.064403 4.328804 -0.037835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393841 0.000000 3 C 2.395311 2.711393 0.000000 4 C 1.396602 2.392789 1.395237 0.000000 5 H 1.099443 2.172649 3.396229 2.171347 0.000000 6 H 2.171076 3.394043 2.173158 1.099433 2.509947 7 C 2.494808 1.492316 2.518266 2.887546 3.472083 8 H 3.397106 2.156172 3.298126 3.839776 4.314773 9 H 2.970525 2.119158 3.252981 3.457420 3.805014 10 C 2.892405 2.521566 1.489559 2.495650 3.986954 11 H 3.838539 3.293892 2.154426 3.395878 4.935610 12 H 3.474517 3.265189 2.118804 2.980842 4.502794 13 H 3.396974 3.802083 1.102248 2.171522 4.310586 14 H 2.173720 1.102191 3.801683 3.397062 2.519003 15 C 2.989174 2.921057 2.170824 2.639593 3.775253 16 H 3.288957 3.634370 2.423687 2.653324 3.905963 17 C 2.634608 2.171162 2.922618 2.985425 3.266143 18 H 2.640336 2.425275 3.627608 3.274246 2.893025 19 C 4.184911 3.763463 2.836329 3.789707 5.093155 20 C 3.779521 2.825925 3.772518 4.183562 4.487675 21 O 4.519649 3.365945 4.842780 5.164479 5.109509 22 O 5.169485 4.833637 3.379105 4.535500 6.116510 23 O 4.537852 3.703643 3.718101 4.543964 5.409586 6 7 8 9 10 6 H 0.000000 7 C 3.981601 0.000000 8 H 4.937291 1.123730 0.000000 9 H 4.482867 1.126168 1.800611 0.000000 10 C 3.471707 1.522144 2.180593 2.170079 0.000000 11 H 4.313616 2.180231 2.293511 2.906534 1.124099 12 H 3.813288 2.170651 2.899296 2.261510 1.126123 13 H 2.513838 3.507372 4.175759 4.210235 2.206796 14 H 4.312209 2.206996 2.486445 2.595703 3.507677 15 C 3.275392 3.189548 3.407599 4.275949 2.828977 16 H 2.912272 4.057952 4.429544 5.077528 3.510504 17 C 3.771339 2.840234 2.902294 3.892954 3.192211 18 H 3.888529 3.522176 3.674585 4.444133 4.057761 19 C 4.504501 3.482849 3.327630 4.570004 2.942777 20 C 5.092718 2.952919 2.432066 3.977239 3.491550 21 O 6.111060 3.483188 2.713022 4.313092 4.347295 22 O 5.135102 4.333709 4.172210 5.336554 3.469235 23 O 5.420235 3.348597 2.764189 4.393380 3.351510 11 12 13 14 15 11 H 0.000000 12 H 1.799575 0.000000 13 H 2.492393 2.591595 0.000000 14 H 4.165869 4.220443 4.882894 0.000000 15 C 2.877500 3.883406 2.561620 3.664758 0.000000 16 H 3.647215 4.434899 2.500839 4.411895 1.092679 17 C 3.400056 4.281489 3.668001 2.559320 1.410360 18 H 4.420798 5.081848 4.403956 2.508280 2.235211 19 C 2.406527 3.963831 2.966898 4.448198 1.488198 20 C 3.330449 4.578087 4.465709 2.942637 2.330852 21 O 4.183971 5.350119 5.607570 3.093255 3.539691 22 O 2.682213 4.292368 3.125516 5.588945 2.503165 23 O 2.760902 4.392209 4.120813 4.091261 2.361924 16 17 18 19 20 16 H 0.000000 17 C 2.234308 0.000000 18 H 2.694639 1.092505 0.000000 19 C 2.246852 2.329927 3.346321 0.000000 20 C 3.345422 1.488205 2.247779 2.280248 0.000000 21 O 4.532406 2.503152 2.930477 3.407772 1.220641 22 O 2.929996 3.538661 4.533263 1.220418 3.407128 23 O 3.342182 2.360247 3.341906 1.411862 1.408810 21 22 23 21 O 0.000000 22 O 4.438562 0.000000 23 O 2.233202 2.236009 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 2.303663 -0.711963 -0.660017 2 6 0 1.364351 -1.356722 0.142959 3 6 0 1.379762 1.354555 0.123198 4 6 0 2.312259 0.684581 -0.669438 5 1 0 2.908930 -1.277467 -1.382950 6 1 0 2.926546 1.232372 -1.398362 7 6 0 0.967220 -0.748014 1.446327 8 1 0 -0.041401 -1.129816 1.762049 9 1 0 1.699650 -1.111009 2.220946 10 6 0 0.969235 0.774062 1.432121 11 1 0 -0.042193 1.163477 1.730396 12 1 0 1.692572 1.150457 2.208820 13 1 0 1.230087 2.440637 0.009296 14 1 0 1.195618 -2.441963 0.050189 15 6 0 -0.292050 0.703877 -1.099153 16 1 0 0.061898 1.344035 -1.910859 17 6 0 -0.294271 -0.706481 -1.098048 18 1 0 0.064222 -1.350595 -1.904377 19 6 0 -1.425205 1.140520 -0.238898 20 6 0 -1.427591 -1.139726 -0.236283 21 8 0 -1.889142 -2.218436 0.100347 22 8 0 -1.886477 2.220121 0.094431 23 8 0 -2.079402 -0.000219 0.275003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197784 0.8795213 0.6745141 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4227386034 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503964919591E-01 A.U. after 14 cycles Convg = 0.5661D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179012 0.000108931 0.000260455 2 6 0.000978721 0.001764177 -0.001033744 3 6 -0.000305916 -0.000894529 0.000162918 4 6 0.000359443 0.000795486 0.000011567 5 1 0.000006571 -0.000039069 0.000070547 6 1 0.000081524 -0.000066400 0.000076519 7 6 -0.000380680 -0.001488024 0.000619942 8 1 0.000153258 -0.000064211 0.000208783 9 1 0.000056305 -0.000051343 0.000021065 10 6 0.000038222 -0.000221679 -0.000119243 11 1 -0.000045421 0.000010963 -0.000053294 12 1 -0.000088024 -0.000082905 -0.000011105 13 1 0.000098598 0.000064706 -0.000097944 14 1 -0.000151772 -0.000048747 0.000097624 15 6 0.000185470 -0.000367036 -0.000020113 16 1 -0.000200018 0.000028119 -0.000082763 17 6 -0.000262776 0.000385254 -0.000301602 18 1 -0.000045336 0.000005121 0.000090899 19 6 0.000698101 -0.000487167 -0.001025322 20 6 -0.000084257 -0.000026958 -0.000104170 21 8 -0.000104352 -0.000069929 -0.000049291 22 8 0.000069828 -0.000138782 -0.000282674 23 8 -0.000878478 0.000884021 0.001560947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001764177 RMS 0.000486976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001818816 RMS 0.000234002 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 17 18 19 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07745 0.00197 0.00527 0.00627 0.00866 Eigenvalues --- 0.00996 0.01187 0.01407 0.01795 0.02058 Eigenvalues --- 0.02149 0.02584 0.02651 0.02903 0.03125 Eigenvalues --- 0.03317 0.03533 0.03599 0.03756 0.03837 Eigenvalues --- 0.03922 0.04208 0.04282 0.04550 0.06000 Eigenvalues --- 0.06029 0.06570 0.06670 0.07292 0.08113 Eigenvalues --- 0.08958 0.09558 0.10007 0.10372 0.11711 Eigenvalues --- 0.12880 0.13357 0.15210 0.16249 0.22245 Eigenvalues --- 0.24539 0.28065 0.30320 0.30880 0.32960 Eigenvalues --- 0.34447 0.35977 0.39052 0.39469 0.39900 Eigenvalues --- 0.40131 0.40229 0.40551 0.40658 0.40898 Eigenvalues --- 0.42499 0.44349 0.45692 0.48130 0.51867 Eigenvalues --- 0.66712 0.95252 0.96677 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R18 D74 1 -0.62100 -0.52702 0.15215 0.15116 -0.13432 D4 D81 D30 D29 R1 1 -0.11615 0.11500 0.11488 0.11186 0.11098 RFO step: Lambda0=7.211767626D-07 Lambda=-4.74052026D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00513763 RMS(Int)= 0.00001116 Iteration 2 RMS(Cart)= 0.00001473 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63398 0.00037 0.00000 0.00161 0.00161 2.63559 R2 2.63920 -0.00002 0.00000 0.00039 0.00039 2.63958 R3 2.07765 0.00004 0.00000 -0.00001 -0.00001 2.07764 R4 2.82007 -0.00182 0.00000 -0.00660 -0.00660 2.81347 R5 2.08284 -0.00006 0.00000 0.00012 0.00012 2.08296 R6 4.10290 -0.00043 0.00000 -0.00585 -0.00585 4.09705 R7 2.63662 -0.00089 0.00000 -0.00192 -0.00192 2.63469 R8 2.81486 -0.00007 0.00000 0.00052 0.00052 2.81538 R9 2.08295 -0.00003 0.00000 -0.00004 -0.00004 2.08291 R10 4.10226 -0.00028 0.00000 0.00194 0.00194 4.10420 R11 2.07763 0.00002 0.00000 0.00006 0.00006 2.07769 R12 2.12354 0.00005 0.00000 0.00043 0.00043 2.12397 R13 2.12815 -0.00006 0.00000 0.00007 0.00007 2.12822 R14 2.87643 -0.00016 0.00000 -0.00001 -0.00001 2.87643 R15 2.12424 -0.00004 0.00000 -0.00017 -0.00017 2.12406 R16 2.12806 0.00001 0.00000 0.00008 0.00008 2.12814 R17 2.06486 -0.00001 0.00000 -0.00026 -0.00026 2.06460 R18 2.66519 -0.00043 0.00000 -0.00042 -0.00042 2.66478 R19 2.81229 -0.00002 0.00000 0.00003 0.00003 2.81232 R20 2.06453 0.00002 0.00000 0.00013 0.00013 2.06466 R21 2.81230 -0.00021 0.00000 0.00012 0.00012 2.81242 R22 2.30626 -0.00022 0.00000 0.00025 0.00025 2.30651 R23 2.66803 -0.00166 0.00000 -0.00528 -0.00528 2.66275 R24 2.30668 0.00002 0.00000 -0.00013 -0.00013 2.30654 R25 2.66227 0.00027 0.00000 0.00228 0.00228 2.66454 A1 2.06076 -0.00004 0.00000 0.00050 0.00049 2.06125 A2 2.10816 0.00006 0.00000 -0.00021 -0.00021 2.10795 A3 2.10193 -0.00003 0.00000 -0.00040 -0.00040 2.10153 A4 2.08725 0.00004 0.00000 0.00145 0.00145 2.08870 A5 2.10615 -0.00002 0.00000 -0.00434 -0.00434 2.10180 A6 1.61781 -0.00014 0.00000 0.00039 0.00039 1.61820 A7 2.02016 0.00000 0.00000 0.00317 0.00317 2.02333 A8 1.74544 0.00005 0.00000 -0.00106 -0.00106 1.74438 A9 1.70099 0.00003 0.00000 -0.00029 -0.00028 1.70071 A10 2.09010 -0.00004 0.00000 -0.00070 -0.00070 2.08940 A11 2.10040 -0.00001 0.00000 0.00192 0.00192 2.10232 A12 1.62171 0.00015 0.00000 -0.00306 -0.00306 1.61865 A13 2.02347 0.00006 0.00000 -0.00101 -0.00101 2.02246 A14 1.73730 -0.00017 0.00000 0.00242 0.00241 1.73972 A15 1.70377 0.00000 0.00000 0.00028 0.00029 1.70406 A16 2.06260 -0.00008 0.00000 -0.00104 -0.00104 2.06156 A17 2.10150 0.00005 0.00000 -0.00005 -0.00005 2.10145 A18 2.10694 0.00003 0.00000 0.00095 0.00095 2.10789 A19 1.92373 -0.00009 0.00000 0.00092 0.00093 1.92466 A20 1.87150 -0.00007 0.00000 0.00122 0.00122 1.87272 A21 1.98163 0.00016 0.00000 -0.00017 -0.00018 1.98145 A22 1.85562 0.00009 0.00000 -0.00037 -0.00037 1.85525 A23 1.92150 -0.00005 0.00000 -0.00124 -0.00125 1.92025 A24 1.90485 -0.00004 0.00000 -0.00032 -0.00031 1.90453 A25 1.98041 0.00000 0.00000 0.00075 0.00074 1.98115 A26 1.92425 0.00002 0.00000 0.00002 0.00002 1.92428 A27 1.87422 0.00000 0.00000 -0.00096 -0.00096 1.87326 A28 1.92063 -0.00005 0.00000 -0.00022 -0.00022 1.92041 A29 1.90566 0.00001 0.00000 -0.00065 -0.00065 1.90501 A30 1.85370 0.00002 0.00000 0.00107 0.00107 1.85477 A31 1.56402 -0.00003 0.00000 -0.00065 -0.00065 1.56337 A32 1.87602 -0.00012 0.00000 -0.00113 -0.00114 1.87488 A33 1.74463 0.00003 0.00000 -0.00361 -0.00361 1.74103 A34 2.19809 0.00010 0.00000 0.00126 0.00126 2.19935 A35 2.09921 0.00002 0.00000 0.00118 0.00117 2.10038 A36 1.86685 -0.00006 0.00000 0.00024 0.00024 1.86709 A37 1.87416 0.00015 0.00000 0.00133 0.00132 1.87548 A38 1.56541 0.00003 0.00000 -0.00066 -0.00065 1.56476 A39 1.73512 -0.00017 0.00000 0.00198 0.00198 1.73710 A40 2.19997 -0.00007 0.00000 -0.00177 -0.00177 2.19820 A41 1.86792 -0.00008 0.00000 -0.00063 -0.00063 1.86729 A42 2.10091 0.00015 0.00000 0.00126 0.00126 2.10217 A43 2.35353 0.00016 0.00000 -0.00014 -0.00014 2.35339 A44 1.90303 0.00020 0.00000 0.00066 0.00066 1.90369 A45 2.02661 -0.00037 0.00000 -0.00052 -0.00052 2.02609 A46 2.35310 -0.00002 0.00000 0.00022 0.00022 2.35332 A47 1.90395 -0.00022 0.00000 -0.00090 -0.00090 1.90304 A48 2.02613 0.00025 0.00000 0.00069 0.00069 2.02682 A49 1.88288 0.00016 0.00000 0.00065 0.00065 1.88353 D1 -0.60121 -0.00001 0.00000 0.00083 0.00083 -0.60038 D2 2.94911 -0.00007 0.00000 -0.00068 -0.00068 2.94843 D3 1.19833 -0.00002 0.00000 0.00009 0.00009 1.19841 D4 2.70782 0.00003 0.00000 0.00163 0.00164 2.70945 D5 -0.02504 -0.00003 0.00000 0.00012 0.00012 -0.02492 D6 -1.77583 0.00002 0.00000 0.00089 0.00089 -1.77494 D7 -0.00159 -0.00003 0.00000 0.00071 0.00071 -0.00088 D8 -2.97756 -0.00001 0.00000 0.00151 0.00151 -2.97604 D9 2.97319 -0.00005 0.00000 -0.00007 -0.00007 2.97312 D10 -0.00278 -0.00003 0.00000 0.00073 0.00073 -0.00205 D11 2.74681 -0.00013 0.00000 -0.00558 -0.00558 2.74123 D12 -1.52359 -0.00011 0.00000 -0.00486 -0.00486 -1.52845 D13 0.58184 -0.00011 0.00000 -0.00452 -0.00452 0.57732 D14 -0.78406 -0.00008 0.00000 -0.00582 -0.00582 -0.78988 D15 1.22873 -0.00006 0.00000 -0.00511 -0.00511 1.22362 D16 -2.94903 -0.00005 0.00000 -0.00477 -0.00477 -2.95379 D17 1.02031 -0.00002 0.00000 -0.00579 -0.00578 1.01452 D18 3.03310 0.00000 0.00000 -0.00507 -0.00507 3.02803 D19 -1.14466 0.00001 0.00000 -0.00474 -0.00473 -1.14939 D20 -1.04540 0.00002 0.00000 0.00649 0.00649 -1.03890 D21 1.18774 -0.00001 0.00000 0.00464 0.00465 1.19238 D22 -2.98754 0.00014 0.00000 0.00599 0.00599 -2.98156 D23 1.06092 0.00005 0.00000 0.00790 0.00791 1.06882 D24 -2.98914 0.00001 0.00000 0.00606 0.00606 -2.98308 D25 -0.88123 0.00016 0.00000 0.00740 0.00740 -0.87384 D26 3.11871 0.00006 0.00000 0.01088 0.01088 3.12959 D27 -0.93135 0.00003 0.00000 0.00903 0.00903 -0.92232 D28 1.17656 0.00017 0.00000 0.01037 0.01037 1.18693 D29 0.59986 -0.00013 0.00000 -0.00065 -0.00064 0.59922 D30 -2.70789 -0.00015 0.00000 -0.00155 -0.00155 -2.70944 D31 -2.94854 -0.00009 0.00000 -0.00030 -0.00030 -2.94884 D32 0.02689 -0.00011 0.00000 -0.00121 -0.00121 0.02569 D33 -1.19304 0.00000 0.00000 -0.00151 -0.00151 -1.19455 D34 1.78239 -0.00002 0.00000 -0.00242 -0.00241 1.77998 D35 -0.56725 -0.00008 0.00000 -0.00346 -0.00346 -0.57072 D36 -2.73058 -0.00003 0.00000 -0.00374 -0.00373 -2.73431 D37 1.54031 -0.00007 0.00000 -0.00448 -0.00448 1.53584 D38 2.96383 -0.00010 0.00000 -0.00445 -0.00446 2.95938 D39 0.80051 -0.00005 0.00000 -0.00473 -0.00472 0.79578 D40 -1.21179 -0.00009 0.00000 -0.00547 -0.00547 -1.21726 D41 1.15969 -0.00002 0.00000 -0.00579 -0.00580 1.15389 D42 -1.00364 0.00003 0.00000 -0.00606 -0.00607 -1.00970 D43 -3.01593 -0.00001 0.00000 -0.00681 -0.00681 -3.02274 D44 -1.20540 0.00007 0.00000 0.00729 0.00729 -1.19811 D45 1.02559 0.00013 0.00000 0.00812 0.00812 1.03371 D46 2.97099 0.00004 0.00000 0.00657 0.00657 2.97755 D47 2.96895 0.00011 0.00000 0.00831 0.00832 2.97727 D48 -1.08324 0.00017 0.00000 0.00915 0.00915 -1.07409 D49 0.86216 0.00008 0.00000 0.00759 0.00759 0.86975 D50 0.90893 0.00008 0.00000 0.00871 0.00871 0.91765 D51 3.13993 0.00015 0.00000 0.00955 0.00954 -3.13371 D52 -1.19786 0.00006 0.00000 0.00799 0.00799 -1.18987 D53 -0.00946 0.00003 0.00000 0.00505 0.00505 -0.00441 D54 2.15584 0.00002 0.00000 0.00545 0.00545 2.16129 D55 -2.09921 0.00002 0.00000 0.00624 0.00624 -2.09297 D56 -2.17564 0.00007 0.00000 0.00493 0.00493 -2.17071 D57 -0.01034 0.00006 0.00000 0.00533 0.00533 -0.00501 D58 2.01780 0.00007 0.00000 0.00612 0.00612 2.02392 D59 2.07707 0.00002 0.00000 0.00626 0.00626 2.08333 D60 -2.04082 0.00001 0.00000 0.00667 0.00666 -2.03416 D61 -0.01268 0.00001 0.00000 0.00745 0.00745 -0.00523 D62 0.01004 0.00015 0.00000 -0.00717 -0.00717 0.00288 D63 -1.78345 0.00003 0.00000 -0.00652 -0.00652 -1.78996 D64 1.85955 -0.00001 0.00000 -0.00467 -0.00466 1.85489 D65 1.80229 0.00006 0.00000 -0.00834 -0.00835 1.79394 D66 0.00879 -0.00007 0.00000 -0.00769 -0.00769 0.00110 D67 -2.63139 -0.00010 0.00000 -0.00584 -0.00584 -2.63724 D68 -1.85048 0.00019 0.00000 -0.00274 -0.00274 -1.85323 D69 2.63921 0.00007 0.00000 -0.00209 -0.00209 2.63712 D70 -0.00098 0.00003 0.00000 -0.00024 -0.00024 -0.00121 D71 1.20490 0.00003 0.00000 -0.00006 -0.00006 1.20484 D72 -1.94191 0.00012 0.00000 0.00192 0.00193 -1.93998 D73 -0.46059 0.00004 0.00000 0.00261 0.00261 -0.45797 D74 2.67579 0.00014 0.00000 0.00460 0.00460 2.68039 D75 -3.12573 -0.00011 0.00000 -0.00266 -0.00266 -3.12840 D76 0.01064 -0.00001 0.00000 -0.00067 -0.00067 0.00997 D77 -1.20735 0.00007 0.00000 0.00549 0.00548 -1.20187 D78 1.93806 0.00005 0.00000 0.00314 0.00314 1.94120 D79 3.12876 0.00000 0.00000 0.00345 0.00345 3.13221 D80 -0.00901 -0.00002 0.00000 0.00111 0.00111 -0.00791 D81 0.45443 0.00003 0.00000 0.00618 0.00618 0.46062 D82 -2.68335 0.00001 0.00000 0.00384 0.00384 -2.67951 D83 -0.01627 0.00000 0.00000 0.00136 0.00136 -0.01491 D84 3.12120 0.00007 0.00000 0.00293 0.00293 3.12413 D85 0.01566 0.00002 0.00000 -0.00152 -0.00152 0.01415 D86 -3.12292 0.00000 0.00000 -0.00337 -0.00337 -3.12629 Item Value Threshold Converged? Maximum Force 0.001819 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.025001 0.001800 NO RMS Displacement 0.005138 0.001200 NO Predicted change in Energy=-2.340549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.195380 2.767773 0.003679 2 6 0 -1.233280 2.937767 -0.991630 3 6 0 -1.493559 4.882470 0.878951 4 6 0 -2.329633 3.770237 0.967065 5 1 0 -2.718113 1.807911 0.122769 6 1 0 -2.960903 3.609787 1.852829 7 6 0 -0.941938 4.302806 -1.509686 8 1 0 0.086290 4.336356 -1.962345 9 1 0 -1.664046 4.503122 -2.350383 10 6 0 -1.084676 5.394803 -0.458934 11 1 0 -0.126919 5.977287 -0.376448 12 1 0 -1.871982 6.127724 -0.792438 13 1 0 -1.436102 5.605344 1.709048 14 1 0 -0.966862 2.101956 -1.659022 15 6 0 0.273470 3.724278 1.382062 16 1 0 -0.110371 3.594628 2.396705 17 6 0 0.405416 2.711477 0.409788 18 1 0 0.140517 1.659466 0.539460 19 6 0 1.327171 4.736819 1.100535 20 6 0 1.539342 3.100450 -0.472173 21 8 0 2.083397 2.602283 -1.444607 22 8 0 1.672033 5.786880 1.618405 23 8 0 2.062908 4.333226 -0.031398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394695 0.000000 3 C 2.393867 2.710846 0.000000 4 C 1.396807 2.394051 1.394219 0.000000 5 H 1.099439 2.173290 3.394740 2.171284 0.000000 6 H 2.171261 3.395179 2.172846 1.099466 2.509744 7 C 2.493535 1.488823 2.519103 2.888533 3.470477 8 H 3.395839 2.153974 3.296532 3.839091 4.313399 9 H 2.972433 2.117098 3.256005 3.462021 3.806797 10 C 2.889457 2.518506 1.489835 2.494515 3.984004 11 H 3.837188 3.292593 2.154613 3.395298 4.934288 12 H 3.468092 3.259362 2.118349 2.977086 4.496034 13 H 3.396557 3.801416 1.102229 2.171763 4.310491 14 H 2.171899 1.102257 3.801312 3.396563 2.515576 15 C 2.984973 2.919471 2.171848 2.636376 3.769331 16 H 3.279867 3.629491 2.423907 2.645719 3.894029 17 C 2.632914 2.168064 2.922231 2.985301 3.264237 18 H 2.640421 2.421902 3.629492 3.277169 2.892652 19 C 4.181938 3.764260 2.833167 3.784747 5.089092 20 C 3.779585 2.825550 3.768238 4.181983 4.488935 21 O 4.520271 3.364236 4.836609 5.162858 5.112944 22 O 5.165194 4.834312 3.374273 4.528180 6.110851 23 O 4.537058 3.705969 3.711989 4.539636 5.409173 6 7 8 9 10 6 H 0.000000 7 C 3.982839 0.000000 8 H 4.936481 1.123957 0.000000 9 H 4.488528 1.126205 1.800572 0.000000 10 C 3.471421 1.522140 2.179843 2.169871 0.000000 11 H 4.313490 2.179993 2.291982 2.903849 1.124006 12 H 3.810931 2.170196 2.900433 2.260478 1.126165 13 H 2.515539 3.507285 4.172186 4.212580 2.206349 14 H 4.310784 2.206051 2.488709 2.594156 3.506698 15 C 3.270459 3.189690 3.405104 4.276881 2.832752 16 H 2.901993 4.056219 4.426077 5.076821 3.513485 17 C 3.771132 2.834091 2.892937 3.887314 3.189873 18 H 3.891979 3.515389 3.664384 4.437795 4.055938 19 C 4.497080 3.485753 3.328872 4.572836 2.946505 20 C 5.090900 2.945988 2.420627 3.969491 3.485642 21 O 6.110083 3.471119 2.695087 4.298482 4.336635 22 O 5.124332 4.338234 4.176167 5.341229 3.473976 23 O 5.414088 3.348934 2.763256 4.392805 3.349181 11 12 13 14 15 11 H 0.000000 12 H 1.800256 0.000000 13 H 2.490300 2.592355 0.000000 14 H 4.167576 4.216280 4.882398 0.000000 15 C 2.885953 3.886897 2.562804 3.663133 0.000000 16 H 3.656189 4.437396 2.504678 4.405743 1.092540 17 C 3.401039 4.278157 3.667933 2.556294 1.410139 18 H 4.421990 5.078330 4.407223 2.501082 2.234077 19 C 2.415496 3.968947 2.959781 4.451993 1.488215 20 C 3.325926 4.572099 4.459314 2.947314 2.330189 21 O 4.173382 5.338453 5.599177 3.098448 3.539034 22 O 2.692940 4.299811 3.114751 5.593206 2.503230 23 O 2.759953 4.391214 4.109806 4.099662 2.360249 16 17 18 19 20 16 H 0.000000 17 C 2.234689 0.000000 18 H 2.693911 1.092572 0.000000 19 C 2.247485 2.329973 3.345602 0.000000 20 C 3.346077 1.488269 2.248677 2.279502 0.000000 21 O 4.533547 2.503263 2.932611 3.406738 1.220571 22 O 2.930645 3.538810 4.532682 1.220552 3.406616 23 O 3.341310 2.360507 3.342224 1.409066 1.410015 21 22 23 21 O 0.000000 22 O 4.437670 0.000000 23 O 2.234668 2.233325 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 2.305016 -0.699406 -0.664268 2 6 0 1.368120 -1.354587 0.134567 3 6 0 1.373338 1.356254 0.133754 4 6 0 2.307820 0.697399 -0.664056 5 1 0 2.912141 -1.257011 -1.391758 6 1 0 2.918708 1.252723 -1.390179 7 6 0 0.967148 -0.759623 1.439110 8 1 0 -0.042362 -1.144595 1.748892 9 1 0 1.697123 -1.127872 2.213621 10 6 0 0.966666 0.762516 1.438246 11 1 0 -0.044614 1.147377 1.742523 12 1 0 1.692203 1.132599 2.215989 13 1 0 1.216950 2.442380 0.029917 14 1 0 1.207140 -2.440008 0.030077 15 6 0 -0.292477 0.705732 -1.098645 16 1 0 0.064629 1.348790 -1.906479 17 6 0 -0.291675 -0.704407 -1.099470 18 1 0 0.067356 -1.345119 -1.908356 19 6 0 -1.426880 1.139115 -0.238359 20 6 0 -1.424512 -1.140385 -0.238337 21 8 0 -1.882706 -2.220029 0.099627 22 8 0 -1.888939 2.217637 0.097856 23 8 0 -2.078937 -0.000722 0.272579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202330 0.8806456 0.6752443 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5469674419 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504162461576E-01 A.U. after 13 cycles Convg = 0.5501D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089465 0.000201150 0.000059151 2 6 -0.000182531 -0.000778613 0.000438139 3 6 0.000333101 0.000084742 -0.000066068 4 6 -0.000185298 -0.000251735 -0.000183880 5 1 0.000011497 -0.000013313 0.000008432 6 1 0.000059334 -0.000047321 0.000046043 7 6 0.000095593 0.000614827 -0.000235319 8 1 0.000065788 -0.000016680 0.000012245 9 1 0.000021132 0.000010093 -0.000068258 10 6 -0.000030158 0.000031345 0.000084198 11 1 0.000003307 -0.000004357 0.000019573 12 1 -0.000012902 -0.000010027 0.000014233 13 1 0.000069278 0.000007584 -0.000017518 14 1 -0.000023858 0.000035244 -0.000136757 15 6 -0.000019160 0.000160781 0.000156717 16 1 -0.000072522 -0.000051307 -0.000009394 17 6 -0.000056117 0.000067297 -0.000093095 18 1 0.000094816 -0.000058796 0.000005770 19 6 -0.000224443 0.000120303 0.000269526 20 6 0.000062405 0.000121613 -0.000022215 21 8 0.000003134 0.000130517 0.000197101 22 8 -0.000008320 0.000092226 0.000078156 23 8 0.000085389 -0.000445572 -0.000556775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778613 RMS 0.000188989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000646845 RMS 0.000084427 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07683 -0.00424 0.00483 0.00680 0.00863 Eigenvalues --- 0.00995 0.01165 0.01461 0.01781 0.02055 Eigenvalues --- 0.02134 0.02630 0.02749 0.02926 0.03134 Eigenvalues --- 0.03332 0.03533 0.03618 0.03753 0.03833 Eigenvalues --- 0.03915 0.04193 0.04295 0.04571 0.05991 Eigenvalues --- 0.06101 0.06579 0.06673 0.07328 0.08120 Eigenvalues --- 0.09039 0.09576 0.10008 0.10397 0.11718 Eigenvalues --- 0.12711 0.13301 0.15225 0.16273 0.22259 Eigenvalues --- 0.25519 0.28502 0.30396 0.30907 0.32976 Eigenvalues --- 0.34469 0.35987 0.39059 0.39514 0.39900 Eigenvalues --- 0.40132 0.40233 0.40549 0.40661 0.40899 Eigenvalues --- 0.42504 0.44432 0.45726 0.48196 0.51876 Eigenvalues --- 0.66740 0.95311 0.96708 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D74 1 0.60881 0.53665 -0.15186 -0.15142 0.13201 D4 D30 D81 D29 D69 1 0.12014 -0.11672 -0.11538 -0.11417 0.11227 RFO step: Lambda0=2.228194056D-07 Lambda=-4.24827400D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08281971 RMS(Int)= 0.00269337 Iteration 2 RMS(Cart)= 0.00339019 RMS(Int)= 0.00110702 Iteration 3 RMS(Cart)= 0.00000458 RMS(Int)= 0.00110702 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63559 -0.00001 0.00000 -0.00735 -0.00761 2.62799 R2 2.63958 -0.00013 0.00000 -0.00368 -0.00423 2.63535 R3 2.07764 0.00001 0.00000 0.00062 0.00062 2.07826 R4 2.81347 0.00065 0.00000 0.05151 0.05189 2.86536 R5 2.08296 0.00005 0.00000 -0.00142 -0.00142 2.08154 R6 4.09705 0.00004 0.00000 0.06522 0.06513 4.16218 R7 2.63469 0.00027 0.00000 0.02147 0.02121 2.65591 R8 2.81538 -0.00006 0.00000 -0.00132 -0.00084 2.81454 R9 2.08291 0.00000 0.00000 0.00095 0.00095 2.08386 R10 4.10420 -0.00020 0.00000 -0.06687 -0.06710 4.03710 R11 2.07769 0.00001 0.00000 -0.00059 -0.00059 2.07710 R12 2.12397 0.00005 0.00000 -0.00049 -0.00049 2.12348 R13 2.12822 0.00004 0.00000 -0.00215 -0.00215 2.12607 R14 2.87643 0.00000 0.00000 0.00051 0.00161 2.87804 R15 2.12406 0.00000 0.00000 -0.00060 -0.00060 2.12346 R16 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R17 2.06460 0.00002 0.00000 0.00152 0.00152 2.06612 R18 2.66478 0.00008 0.00000 0.00586 0.00536 2.67013 R19 2.81232 -0.00003 0.00000 -0.00602 -0.00591 2.80641 R20 2.06466 0.00003 0.00000 0.00024 0.00024 2.06490 R21 2.81242 -0.00001 0.00000 -0.00083 -0.00091 2.81151 R22 2.30651 0.00011 0.00000 -0.00172 -0.00172 2.30479 R23 2.66275 0.00045 0.00000 0.03677 0.03678 2.69953 R24 2.30654 -0.00021 0.00000 0.00071 0.00071 2.30726 R25 2.66454 -0.00030 0.00000 -0.02067 -0.02078 2.64376 A1 2.06125 -0.00001 0.00000 0.00644 0.00623 2.06748 A2 2.10795 -0.00001 0.00000 -0.00601 -0.00587 2.10208 A3 2.10153 0.00001 0.00000 -0.00136 -0.00144 2.10009 A4 2.08870 -0.00002 0.00000 0.00154 0.00203 2.09073 A5 2.10180 0.00005 0.00000 0.00057 -0.00065 2.10116 A6 1.61820 0.00006 0.00000 0.02999 0.02948 1.64768 A7 2.02333 -0.00004 0.00000 -0.00266 -0.00172 2.02161 A8 1.74438 -0.00010 0.00000 -0.05816 -0.06000 1.68438 A9 1.70071 0.00006 0.00000 0.02865 0.03014 1.73084 A10 2.08940 0.00003 0.00000 -0.00901 -0.00874 2.08065 A11 2.10232 0.00003 0.00000 0.01206 0.01126 2.11358 A12 1.61865 0.00000 0.00000 -0.01943 -0.01961 1.59904 A13 2.02246 -0.00006 0.00000 -0.01350 -0.01314 2.00932 A14 1.73972 0.00004 0.00000 0.06408 0.06213 1.80185 A15 1.70406 -0.00005 0.00000 -0.01627 -0.01423 1.68983 A16 2.06156 0.00005 0.00000 -0.00412 -0.00443 2.05714 A17 2.10145 -0.00004 0.00000 0.00275 0.00263 2.10408 A18 2.10789 -0.00002 0.00000 -0.00205 -0.00201 2.10588 A19 1.92466 0.00002 0.00000 -0.00839 -0.00814 1.91652 A20 1.87272 0.00003 0.00000 0.00854 0.00896 1.88168 A21 1.98145 -0.00009 0.00000 -0.00626 -0.00743 1.97402 A22 1.85525 -0.00002 0.00000 -0.00677 -0.00692 1.84832 A23 1.92025 0.00003 0.00000 0.00019 -0.00006 1.92020 A24 1.90453 0.00004 0.00000 0.01315 0.01398 1.91852 A25 1.98115 0.00003 0.00000 0.00169 0.00045 1.98161 A26 1.92428 -0.00004 0.00000 0.00148 0.00201 1.92628 A27 1.87326 0.00000 0.00000 -0.01324 -0.01299 1.86027 A28 1.92041 0.00001 0.00000 -0.00192 -0.00220 1.91821 A29 1.90501 -0.00002 0.00000 0.00233 0.00333 1.90834 A30 1.85477 0.00001 0.00000 0.01003 0.00984 1.86461 A31 1.56337 0.00003 0.00000 0.03050 0.03284 1.59621 A32 1.87488 0.00003 0.00000 0.01353 0.00843 1.88331 A33 1.74103 -0.00009 0.00000 -0.07718 -0.07490 1.66613 A34 2.19935 -0.00005 0.00000 -0.01358 -0.01325 2.18610 A35 2.10038 0.00005 0.00000 0.01844 0.01834 2.11872 A36 1.86709 0.00001 0.00000 0.00822 0.00806 1.87515 A37 1.87548 -0.00002 0.00000 -0.01240 -0.01724 1.85824 A38 1.56476 0.00002 0.00000 -0.02211 -0.02004 1.54472 A39 1.73710 0.00001 0.00000 0.06466 0.06680 1.80390 A40 2.19820 0.00000 0.00000 0.00377 0.00435 2.20255 A41 1.86729 0.00001 0.00000 -0.00534 -0.00524 1.86205 A42 2.10217 -0.00002 0.00000 -0.01049 -0.01113 2.09104 A43 2.35339 0.00000 0.00000 0.00259 0.00258 2.35598 A44 1.90369 -0.00012 0.00000 -0.01164 -0.01168 1.89201 A45 2.02609 0.00012 0.00000 0.00909 0.00906 2.03515 A46 2.35332 0.00007 0.00000 0.00341 0.00354 2.35686 A47 1.90304 0.00008 0.00000 0.01019 0.00991 1.91295 A48 2.02682 -0.00015 0.00000 -0.01359 -0.01348 2.01334 A49 1.88353 0.00001 0.00000 -0.00088 -0.00127 1.88226 D1 -0.60038 0.00001 0.00000 0.01248 0.01232 -0.58806 D2 2.94843 0.00003 0.00000 0.01463 0.01366 2.96208 D3 1.19841 -0.00008 0.00000 -0.03713 -0.03968 1.15873 D4 2.70945 0.00004 0.00000 0.01886 0.01959 2.72904 D5 -0.02492 0.00006 0.00000 0.02101 0.02092 -0.00400 D6 -1.77494 -0.00005 0.00000 -0.03075 -0.03242 -1.80736 D7 -0.00088 0.00003 0.00000 -0.00285 -0.00295 -0.00383 D8 -2.97604 0.00006 0.00000 0.02036 0.02116 -2.95488 D9 2.97312 -0.00001 0.00000 -0.00968 -0.01065 2.96247 D10 -0.00205 0.00003 0.00000 0.01353 0.01346 0.01141 D11 2.74123 -0.00002 0.00000 -0.05544 -0.05596 2.68527 D12 -1.52845 -0.00001 0.00000 -0.06308 -0.06346 -1.59191 D13 0.57732 0.00000 0.00000 -0.04457 -0.04431 0.53301 D14 -0.78988 -0.00002 0.00000 -0.05682 -0.05704 -0.84692 D15 1.22362 -0.00002 0.00000 -0.06446 -0.06454 1.15909 D16 -2.95379 0.00000 0.00000 -0.04595 -0.04539 -2.99919 D17 1.01452 -0.00001 0.00000 -0.05614 -0.05505 0.95947 D18 3.02803 -0.00001 0.00000 -0.06378 -0.06255 2.96548 D19 -1.14939 0.00000 0.00000 -0.04526 -0.04341 -1.19280 D20 -1.03890 0.00005 0.00000 0.14097 0.14014 -0.89876 D21 1.19238 0.00005 0.00000 0.13338 0.13360 1.32598 D22 -2.98156 0.00003 0.00000 0.12448 0.12441 -2.85715 D23 1.06882 0.00002 0.00000 0.14023 0.13876 1.20759 D24 -2.98308 0.00002 0.00000 0.13264 0.13223 -2.85085 D25 -0.87384 0.00001 0.00000 0.12375 0.12304 -0.75079 D26 3.12959 -0.00002 0.00000 0.13109 0.12974 -3.02386 D27 -0.92232 -0.00002 0.00000 0.12350 0.12320 -0.79911 D28 1.18693 -0.00004 0.00000 0.11461 0.11402 1.30094 D29 0.59922 0.00004 0.00000 0.03187 0.03197 0.63118 D30 -2.70944 0.00000 0.00000 0.00905 0.00829 -2.70116 D31 -2.94884 0.00003 0.00000 -0.00065 0.00002 -2.94882 D32 0.02569 -0.00001 0.00000 -0.02348 -0.02366 0.00203 D33 -1.19455 -0.00002 0.00000 -0.02959 -0.02706 -1.22161 D34 1.77998 -0.00006 0.00000 -0.05242 -0.05074 1.72924 D35 -0.57072 0.00000 0.00000 -0.06073 -0.06100 -0.63172 D36 -2.73431 0.00000 0.00000 -0.06060 -0.06000 -2.79431 D37 1.53584 0.00001 0.00000 -0.06590 -0.06547 1.47037 D38 2.95938 -0.00001 0.00000 -0.03538 -0.03638 2.92300 D39 0.79578 -0.00002 0.00000 -0.03526 -0.03537 0.76041 D40 -1.21726 -0.00001 0.00000 -0.04056 -0.04084 -1.25810 D41 1.15389 0.00004 0.00000 -0.04732 -0.04928 1.10461 D42 -1.00970 0.00003 0.00000 -0.04720 -0.04827 -1.05797 D43 -3.02274 0.00004 0.00000 -0.05250 -0.05374 -3.07648 D44 -1.19811 0.00001 0.00000 0.13355 0.13346 -1.06465 D45 1.03371 -0.00003 0.00000 0.13408 0.13481 1.16852 D46 2.97755 -0.00004 0.00000 0.11602 0.11642 3.09397 D47 2.97727 -0.00002 0.00000 0.13713 0.13735 3.11462 D48 -1.07409 -0.00006 0.00000 0.13767 0.13870 -0.93539 D49 0.86975 -0.00007 0.00000 0.11960 0.12031 0.99006 D50 0.91765 0.00003 0.00000 0.13998 0.13979 1.05744 D51 -3.13371 0.00000 0.00000 0.14052 0.14113 -2.99258 D52 -1.18987 -0.00001 0.00000 0.12245 0.12274 -1.06713 D53 -0.00441 0.00002 0.00000 0.06532 0.06515 0.06074 D54 2.16129 0.00000 0.00000 0.06704 0.06642 2.22771 D55 -2.09297 0.00001 0.00000 0.07939 0.07899 -2.01397 D56 -2.17071 0.00004 0.00000 0.08081 0.08121 -2.08950 D57 -0.00501 0.00002 0.00000 0.08253 0.08249 0.07747 D58 2.02392 0.00003 0.00000 0.09489 0.09506 2.11898 D59 2.08333 0.00003 0.00000 0.08128 0.08149 2.16482 D60 -2.03416 0.00000 0.00000 0.08300 0.08277 -1.95139 D61 -0.00523 0.00002 0.00000 0.09535 0.09534 0.09011 D62 0.00288 -0.00008 0.00000 -0.15730 -0.15697 -0.15410 D63 -1.78996 -0.00009 0.00000 -0.11968 -0.11861 -1.90857 D64 1.85489 -0.00006 0.00000 -0.09182 -0.09116 1.76372 D65 1.79394 -0.00003 0.00000 -0.11235 -0.11310 1.68084 D66 0.00110 -0.00005 0.00000 -0.07473 -0.07474 -0.07364 D67 -2.63724 -0.00002 0.00000 -0.04687 -0.04729 -2.68452 D68 -1.85323 0.00001 0.00000 -0.07941 -0.07951 -1.93273 D69 2.63712 0.00000 0.00000 -0.04179 -0.04115 2.59597 D70 -0.00121 0.00002 0.00000 -0.01394 -0.01370 -0.01491 D71 1.20484 -0.00001 0.00000 -0.00850 -0.00576 1.19909 D72 -1.93998 -0.00001 0.00000 0.00468 0.00821 -1.93177 D73 -0.45797 0.00000 0.00000 -0.00210 -0.00211 -0.46008 D74 2.68039 0.00000 0.00000 0.01108 0.01186 2.69225 D75 -3.12840 -0.00001 0.00000 -0.02189 -0.02330 3.13149 D76 0.00997 -0.00001 0.00000 -0.00870 -0.00934 0.00063 D77 -1.20187 -0.00004 0.00000 0.05367 0.05098 -1.15089 D78 1.94120 -0.00004 0.00000 0.04244 0.03925 1.98044 D79 3.13221 -0.00003 0.00000 0.04320 0.04449 -3.10648 D80 -0.00791 -0.00003 0.00000 0.03198 0.03276 0.02485 D81 0.46062 -0.00001 0.00000 0.06439 0.06461 0.52523 D82 -2.67951 -0.00001 0.00000 0.05316 0.05288 -2.62662 D83 -0.01491 -0.00001 0.00000 0.02879 0.02984 0.01493 D84 3.12413 -0.00001 0.00000 0.03920 0.04088 -3.11817 D85 0.01415 0.00003 0.00000 -0.03737 -0.03857 -0.02443 D86 -3.12629 0.00002 0.00000 -0.04625 -0.04776 3.10914 Item Value Threshold Converged? Maximum Force 0.000647 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.389165 0.001800 NO RMS Displacement 0.082777 0.001200 NO Predicted change in Energy=-1.350277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.237905 2.791667 0.046337 2 6 0 -1.303607 2.894891 -0.978552 3 6 0 -1.412980 4.893801 0.854290 4 6 0 -2.303277 3.814997 0.991503 5 1 0 -2.791112 1.854275 0.203664 6 1 0 -2.898442 3.692491 1.907421 7 6 0 -0.948000 4.258065 -1.539273 8 1 0 0.089493 4.233725 -1.970220 9 1 0 -1.636521 4.464478 -2.404784 10 6 0 -1.058958 5.375111 -0.510004 11 1 0 -0.102882 5.964805 -0.480829 12 1 0 -1.872973 6.088756 -0.820402 13 1 0 -1.290575 5.637237 1.659482 14 1 0 -1.105791 2.037111 -1.640665 15 6 0 0.252102 3.666058 1.387309 16 1 0 -0.179875 3.458506 2.370019 17 6 0 0.436292 2.713831 0.359771 18 1 0 0.235044 1.642092 0.429518 19 6 0 1.275092 4.726232 1.200199 20 6 0 1.565740 3.201325 -0.477018 21 8 0 2.123176 2.808220 -1.489662 22 8 0 1.559017 5.762063 1.778094 23 8 0 2.063721 4.395111 0.056034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390670 0.000000 3 C 2.398387 2.714206 0.000000 4 C 1.394567 2.393126 1.405445 0.000000 5 H 1.099770 2.166376 3.400189 2.168664 0.000000 6 H 2.170583 3.392418 2.181474 1.099152 2.508654 7 C 2.515618 1.516281 2.519824 2.904809 3.494724 8 H 3.400414 2.171776 3.266647 3.830468 4.322666 9 H 3.027862 2.146759 3.294822 3.521527 3.866553 10 C 2.893719 2.535919 1.489392 2.497360 3.988228 11 H 3.860704 3.333743 2.155447 3.410451 4.958989 12 H 3.428587 3.248071 2.108105 2.939072 4.452249 13 H 3.405428 3.805240 1.102730 2.189136 4.322247 14 H 2.167259 1.101504 3.805239 3.394578 2.505052 15 C 2.960220 2.934660 2.136343 2.590137 3.734264 16 H 3.174848 3.576781 2.424470 2.556605 3.753027 17 C 2.693628 2.202530 2.901142 3.019419 3.343553 18 H 2.753875 2.433025 3.670153 3.388276 3.041982 19 C 4.173138 3.840632 2.715411 3.698462 5.076931 20 C 3.861274 2.928924 3.675545 4.183592 4.610860 21 O 4.623699 3.465774 4.727384 5.173322 5.284656 22 O 5.122387 4.900448 3.231108 4.396260 6.055845 23 O 4.590764 3.828829 3.601854 4.503588 5.481519 6 7 8 9 10 6 H 0.000000 7 C 4.000475 0.000000 8 H 4.925118 1.123699 0.000000 9 H 4.558894 1.125067 1.794775 0.000000 10 C 3.472586 1.522991 2.180352 2.180143 0.000000 11 H 4.322303 2.178874 2.291709 2.881776 1.123687 12 H 3.772889 2.173426 2.935045 2.281327 1.126169 13 H 2.535497 3.500216 4.129064 4.244208 2.197504 14 H 4.306135 2.228859 2.522385 2.599550 3.524604 15 C 3.193297 3.218012 3.409060 4.310956 2.870459 16 H 2.767554 4.063481 4.417149 5.092401 3.569411 17 C 3.804399 2.811991 2.803428 3.873511 3.174066 18 H 4.025801 3.481242 3.535038 4.416094 4.061105 19 C 4.357427 3.558936 3.420491 4.641326 2.965405 20 C 5.084852 2.926428 2.339832 3.945418 3.408149 21 O 6.126888 3.396562 2.529598 4.209033 4.204122 22 O 4.916177 4.421773 4.306411 5.421408 3.498417 23 O 5.342694 3.410902 2.833607 4.444348 3.321434 11 12 13 14 15 11 H 0.000000 12 H 1.806625 0.000000 13 H 2.469585 2.587061 0.000000 14 H 4.216376 4.204429 4.887333 0.000000 15 C 2.983319 3.906328 2.517832 3.696751 0.000000 16 H 3.796683 4.468063 2.546642 4.354684 1.093344 17 C 3.400905 4.256247 3.635605 2.614903 1.412974 18 H 4.430438 5.077289 4.449889 2.497907 2.239217 19 C 2.501745 3.981157 2.761072 4.579354 1.485088 20 C 3.228179 4.503324 4.319356 3.137922 2.327517 21 O 3.992131 5.213351 5.438211 3.323198 3.537480 22 O 2.811716 4.317113 2.854790 5.715277 2.500795 23 O 2.728797 4.374258 3.919850 4.299391 2.363424 16 17 18 19 20 16 H 0.000000 17 C 2.230539 0.000000 18 H 2.690179 1.092698 0.000000 19 C 2.256665 2.336592 3.344782 0.000000 20 C 3.349468 1.487789 2.241376 2.285361 0.000000 21 O 4.541371 2.504973 2.933965 3.410772 1.220948 22 O 2.946268 3.544555 4.532739 1.219641 3.412178 23 O 3.356409 2.359552 3.326058 1.428527 1.399020 21 22 23 21 O 0.000000 22 O 4.440911 0.000000 23 O 2.216063 2.255831 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 2.371249 -0.508700 -0.713826 2 6 0 1.501993 -1.329790 -0.003779 3 6 0 1.226455 1.356804 0.266786 4 6 0 2.239010 0.873058 -0.579380 5 1 0 3.030533 -0.930893 -1.486220 6 1 0 2.782605 1.554204 -1.249215 7 6 0 1.009421 -0.900887 1.364623 8 1 0 0.015120 -1.378741 1.578442 9 1 0 1.721268 -1.313990 2.131693 10 6 0 0.904406 0.611006 1.515129 11 1 0 -0.120366 0.888570 1.883195 12 1 0 1.637004 0.959847 2.296068 13 1 0 0.954417 2.425409 0.276392 14 1 0 1.462682 -2.410942 -0.210846 15 6 0 -0.295626 0.719728 -1.090181 16 1 0 0.093210 1.372377 -1.876474 17 6 0 -0.284716 -0.692819 -1.123190 18 1 0 0.049836 -1.316280 -1.955873 19 6 0 -1.433668 1.136058 -0.231685 20 6 0 -1.409811 -1.148961 -0.263183 21 8 0 -1.842207 -2.234870 0.089736 22 8 0 -1.888538 2.205535 0.138226 23 8 0 -2.094078 -0.038484 0.242658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167405 0.8830024 0.6766945 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4718612372 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.480766848767E-01 A.U. after 16 cycles Convg = 0.2400D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110393 -0.000401604 0.001348886 2 6 0.008443860 0.018316787 -0.008392863 3 6 -0.006802549 -0.006588406 0.001903660 4 6 0.005908843 0.006722293 -0.000024329 5 1 -0.000600049 0.000092448 0.000014868 6 1 -0.000469493 0.000585788 -0.000298524 7 6 -0.004052496 -0.015042020 0.006784969 8 1 -0.000909190 -0.000170165 -0.000470955 9 1 -0.000764753 -0.000426597 0.001739597 10 6 -0.000339358 -0.003424499 -0.001781346 11 1 0.000145257 -0.000334933 0.000264815 12 1 0.000597041 0.000407664 -0.000836873 13 1 -0.001508860 -0.000587898 0.000903151 14 1 0.001403109 0.001031836 0.000454219 15 6 -0.001287475 -0.000432007 -0.002702634 16 1 0.001835933 0.000415734 0.000645093 17 6 -0.002356593 -0.000259291 0.000605882 18 1 -0.001427458 0.000704399 -0.000128536 19 6 0.007323709 -0.003738663 -0.009026891 20 6 -0.001548680 -0.003565227 -0.001527487 21 8 0.000882298 -0.003553696 -0.002314364 22 8 0.001333332 -0.001778920 -0.002252515 23 8 -0.005916820 0.012026977 0.015092178 ------------------------------------------------------------------- Cartesian Forces: Max 0.018316787 RMS 0.004807568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018774650 RMS 0.002301912 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 18 19 25 27 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07700 -0.00261 0.00331 0.00468 0.00770 Eigenvalues --- 0.00972 0.01134 0.01385 0.01787 0.02045 Eigenvalues --- 0.02200 0.02633 0.02739 0.02934 0.03119 Eigenvalues --- 0.03313 0.03530 0.03604 0.03746 0.03832 Eigenvalues --- 0.03890 0.04154 0.04269 0.04571 0.05947 Eigenvalues --- 0.06104 0.06585 0.06677 0.07344 0.08127 Eigenvalues --- 0.09061 0.09577 0.09942 0.10426 0.11730 Eigenvalues --- 0.12552 0.13307 0.15214 0.16341 0.22221 Eigenvalues --- 0.26866 0.29313 0.30676 0.31095 0.33139 Eigenvalues --- 0.34742 0.35957 0.39109 0.39526 0.39901 Eigenvalues --- 0.40135 0.40269 0.40570 0.40669 0.40932 Eigenvalues --- 0.42524 0.44493 0.45705 0.48501 0.52097 Eigenvalues --- 0.66508 0.95377 0.96855 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D74 1 0.61023 0.53320 -0.15312 -0.14720 0.13881 D81 D69 R1 D4 D29 1 -0.13055 0.11683 -0.11628 0.11593 -0.11377 RFO step: Lambda0=2.057457011D-05 Lambda=-4.10598620D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07285025 RMS(Int)= 0.00407000 Iteration 2 RMS(Cart)= 0.00516301 RMS(Int)= 0.00110414 Iteration 3 RMS(Cart)= 0.00003523 RMS(Int)= 0.00110358 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00110358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62799 0.00194 0.00000 0.00201 0.00230 2.63029 R2 2.63535 -0.00011 0.00000 0.00570 0.00628 2.64163 R3 2.07826 0.00023 0.00000 0.00079 0.00079 2.07906 R4 2.86536 -0.01877 0.00000 -0.10370 -0.10405 2.76131 R5 2.08154 -0.00082 0.00000 0.00419 0.00419 2.08573 R6 4.16218 -0.00293 0.00000 -0.05888 -0.05934 4.10284 R7 2.65591 -0.00977 0.00000 -0.04077 -0.04052 2.61539 R8 2.81454 0.00007 0.00000 0.00058 0.00130 2.81585 R9 2.08386 0.00010 0.00000 0.00055 0.00055 2.08441 R10 4.03710 0.00073 0.00000 0.13003 0.12990 4.16701 R11 2.07710 -0.00006 0.00000 0.00096 0.00096 2.07805 R12 2.12348 -0.00066 0.00000 0.00565 0.00565 2.12913 R13 2.12607 -0.00095 0.00000 0.00056 0.00056 2.12663 R14 2.87804 -0.00186 0.00000 -0.00584 -0.00545 2.87258 R15 2.12346 -0.00005 0.00000 0.00149 0.00149 2.12496 R16 2.12815 0.00006 0.00000 -0.00039 -0.00039 2.12776 R17 2.06612 -0.00022 0.00000 -0.00229 -0.00229 2.06383 R18 2.67013 -0.00202 0.00000 -0.01550 -0.01648 2.65366 R19 2.80641 0.00151 0.00000 0.01152 0.01114 2.81755 R20 2.06490 -0.00044 0.00000 0.00196 0.00196 2.06686 R21 2.81151 -0.00045 0.00000 0.00909 0.00947 2.82098 R22 2.30479 -0.00227 0.00000 0.00109 0.00109 2.30588 R23 2.69953 -0.01360 0.00000 -0.07516 -0.07512 2.62440 R24 2.30726 0.00347 0.00000 0.00169 0.00169 2.30894 R25 2.64376 0.00739 0.00000 0.04488 0.04480 2.68856 A1 2.06748 0.00012 0.00000 0.00361 0.00334 2.07082 A2 2.10208 0.00038 0.00000 -0.00049 -0.00048 2.10160 A3 2.10009 -0.00042 0.00000 -0.00506 -0.00491 2.09518 A4 2.09073 0.00021 0.00000 0.03348 0.03304 2.12378 A5 2.10116 0.00050 0.00000 -0.03467 -0.03514 2.06601 A6 1.64768 -0.00123 0.00000 -0.02694 -0.02753 1.62015 A7 2.02161 -0.00073 0.00000 0.01025 0.01087 2.03247 A8 1.68438 0.00209 0.00000 0.02118 0.02086 1.70525 A9 1.73084 -0.00071 0.00000 -0.01541 -0.01560 1.71524 A10 2.08065 -0.00109 0.00000 -0.00116 -0.00184 2.07881 A11 2.11358 -0.00071 0.00000 -0.01712 -0.01696 2.09661 A12 1.59904 0.00148 0.00000 -0.00590 -0.00639 1.59265 A13 2.00932 0.00173 0.00000 0.01592 0.01645 2.02576 A14 1.80185 -0.00179 0.00000 -0.03910 -0.03916 1.76268 A15 1.68983 0.00029 0.00000 0.04858 0.04917 1.73900 A16 2.05714 -0.00078 0.00000 -0.00832 -0.00860 2.04854 A17 2.10408 0.00078 0.00000 -0.00157 -0.00155 2.10253 A18 2.10588 0.00008 0.00000 0.01003 0.01026 2.11614 A19 1.91652 -0.00087 0.00000 0.00698 0.00754 1.92406 A20 1.88168 -0.00051 0.00000 0.02177 0.02195 1.90363 A21 1.97402 0.00148 0.00000 -0.00092 -0.00218 1.97185 A22 1.84832 0.00049 0.00000 -0.01383 -0.01417 1.83415 A23 1.92020 0.00009 0.00000 -0.00996 -0.00989 1.91031 A24 1.91852 -0.00077 0.00000 -0.00431 -0.00374 1.91478 A25 1.98161 0.00006 0.00000 0.00818 0.00800 1.98961 A26 1.92628 0.00016 0.00000 -0.01235 -0.01245 1.91383 A27 1.86027 0.00025 0.00000 0.00347 0.00370 1.86397 A28 1.91821 -0.00017 0.00000 0.00027 0.00044 1.91865 A29 1.90834 -0.00022 0.00000 -0.00404 -0.00411 1.90423 A30 1.86461 -0.00008 0.00000 0.00445 0.00443 1.86904 A31 1.59621 -0.00055 0.00000 -0.05211 -0.05094 1.54527 A32 1.88331 -0.00110 0.00000 -0.00962 -0.01212 1.87120 A33 1.66613 0.00242 0.00000 0.05239 0.05540 1.72153 A34 2.18610 0.00098 0.00000 0.02804 0.02869 2.21479 A35 2.11872 -0.00043 0.00000 -0.01591 -0.01509 2.10364 A36 1.87515 -0.00084 0.00000 -0.00477 -0.00670 1.86845 A37 1.85824 0.00069 0.00000 0.01435 0.01288 1.87112 A38 1.54472 0.00021 0.00000 0.04954 0.04979 1.59451 A39 1.80390 -0.00063 0.00000 -0.02251 -0.02188 1.78202 A40 2.20255 -0.00010 0.00000 0.00149 0.00068 2.20324 A41 1.86205 -0.00024 0.00000 0.00084 -0.00050 1.86156 A42 2.09104 0.00017 0.00000 -0.02827 -0.02713 2.06392 A43 2.35598 0.00100 0.00000 0.00547 0.00729 2.36326 A44 1.89201 0.00300 0.00000 0.01679 0.01189 1.90390 A45 2.03515 -0.00400 0.00000 -0.02273 -0.02085 2.01430 A46 2.35686 -0.00158 0.00000 -0.01058 -0.00933 2.34753 A47 1.91295 -0.00222 0.00000 -0.01912 -0.02286 1.89009 A48 2.01334 0.00380 0.00000 0.02925 0.03032 2.04365 A49 1.88226 0.00032 0.00000 0.00275 -0.00346 1.87880 D1 -0.58806 -0.00063 0.00000 0.04104 0.04144 -0.54662 D2 2.96208 -0.00038 0.00000 0.01327 0.01387 2.97595 D3 1.15873 0.00112 0.00000 0.05573 0.05477 1.21351 D4 2.72904 -0.00108 0.00000 0.05400 0.05460 2.78364 D5 -0.00400 -0.00083 0.00000 0.02622 0.02703 0.02303 D6 -1.80736 0.00066 0.00000 0.06869 0.06794 -1.73942 D7 -0.00383 -0.00049 0.00000 -0.00063 -0.00015 -0.00398 D8 -2.95488 -0.00098 0.00000 -0.00250 -0.00192 -2.95680 D9 2.96247 0.00004 0.00000 -0.01309 -0.01281 2.94965 D10 0.01141 -0.00044 0.00000 -0.01496 -0.01458 -0.00317 D11 2.68527 0.00033 0.00000 -0.08724 -0.08755 2.59772 D12 -1.59191 0.00018 0.00000 -0.08807 -0.08817 -1.68008 D13 0.53301 -0.00019 0.00000 -0.07886 -0.07877 0.45424 D14 -0.84692 0.00036 0.00000 -0.07123 -0.07103 -0.91795 D15 1.15909 0.00021 0.00000 -0.07207 -0.07165 1.08744 D16 -2.99919 -0.00017 0.00000 -0.06285 -0.06225 -3.06144 D17 0.95947 0.00048 0.00000 -0.07521 -0.07502 0.88446 D18 2.96548 0.00033 0.00000 -0.07605 -0.07564 2.88984 D19 -1.19280 -0.00004 0.00000 -0.06683 -0.06624 -1.25903 D20 -0.89876 -0.00044 0.00000 -0.08913 -0.08975 -0.98852 D21 1.32598 -0.00033 0.00000 -0.06731 -0.06687 1.25912 D22 -2.85715 -0.00017 0.00000 -0.08611 -0.08477 -2.94192 D23 1.20759 -0.00012 0.00000 -0.05650 -0.05803 1.14956 D24 -2.85085 -0.00001 0.00000 -0.03469 -0.03515 -2.88600 D25 -0.75079 0.00015 0.00000 -0.05348 -0.05305 -0.80385 D26 -3.02386 -0.00052 0.00000 -0.04406 -0.04524 -3.06910 D27 -0.79911 -0.00041 0.00000 -0.02224 -0.02236 -0.82147 D28 1.30094 -0.00025 0.00000 -0.04103 -0.04026 1.26068 D29 0.63118 -0.00116 0.00000 -0.02967 -0.02940 0.60178 D30 -2.70116 -0.00060 0.00000 -0.02913 -0.02899 -2.73014 D31 -2.94882 -0.00090 0.00000 -0.03185 -0.03136 -2.98018 D32 0.00203 -0.00034 0.00000 -0.03131 -0.03094 -0.02892 D33 -1.22161 0.00026 0.00000 0.01945 0.02000 -1.20161 D34 1.72924 0.00082 0.00000 0.01999 0.02042 1.74965 D35 -0.63172 -0.00030 0.00000 -0.01717 -0.01698 -0.64870 D36 -2.79431 -0.00024 0.00000 -0.01402 -0.01379 -2.80810 D37 1.47037 -0.00037 0.00000 -0.01492 -0.01472 1.45565 D38 2.92300 0.00000 0.00000 -0.00734 -0.00718 2.91582 D39 0.76041 0.00006 0.00000 -0.00419 -0.00399 0.75642 D40 -1.25810 -0.00006 0.00000 -0.00509 -0.00491 -1.26301 D41 1.10461 0.00001 0.00000 -0.04830 -0.04848 1.05613 D42 -1.05797 0.00007 0.00000 -0.04515 -0.04529 -1.10327 D43 -3.07648 -0.00005 0.00000 -0.04605 -0.04621 -3.12270 D44 -1.06465 -0.00029 0.00000 -0.07650 -0.07749 -1.14214 D45 1.16852 0.00023 0.00000 -0.07109 -0.07006 1.09846 D46 3.09397 0.00000 0.00000 -0.05844 -0.05902 3.03495 D47 3.11462 0.00072 0.00000 -0.06687 -0.06786 3.04675 D48 -0.93539 0.00124 0.00000 -0.06146 -0.06043 -0.99583 D49 0.99006 0.00101 0.00000 -0.04881 -0.04939 0.94066 D50 1.05744 -0.00075 0.00000 -0.08958 -0.09018 0.96725 D51 -2.99258 -0.00023 0.00000 -0.08417 -0.08275 -3.07533 D52 -1.06713 -0.00046 0.00000 -0.07153 -0.07171 -1.13884 D53 0.06074 -0.00043 0.00000 0.06037 0.06063 0.12137 D54 2.22771 -0.00031 0.00000 0.05034 0.05045 2.27816 D55 -2.01397 -0.00064 0.00000 0.05352 0.05365 -1.96032 D56 -2.08950 -0.00043 0.00000 0.05939 0.05974 -2.02975 D57 0.07747 -0.00031 0.00000 0.04937 0.04956 0.12704 D58 2.11898 -0.00064 0.00000 0.05255 0.05277 2.17174 D59 2.16482 -0.00063 0.00000 0.08452 0.08461 2.24943 D60 -1.95139 -0.00051 0.00000 0.07450 0.07443 -1.87696 D61 0.09011 -0.00083 0.00000 0.07767 0.07763 0.16774 D62 -0.15410 0.00251 0.00000 0.10059 0.10042 -0.05368 D63 -1.90857 0.00172 0.00000 0.02338 0.02343 -1.88515 D64 1.76372 0.00200 0.00000 0.08169 0.08099 1.84471 D65 1.68084 0.00140 0.00000 0.03800 0.03677 1.71761 D66 -0.07364 0.00060 0.00000 -0.03920 -0.04022 -0.11386 D67 -2.68452 0.00088 0.00000 0.01911 0.01734 -2.66718 D68 -1.93273 0.00056 0.00000 0.04751 0.04579 -1.88694 D69 2.59597 -0.00023 0.00000 -0.02969 -0.03120 2.56478 D70 -0.01491 0.00005 0.00000 0.02862 0.02637 0.01145 D71 1.19909 0.00056 0.00000 -0.19643 -0.19516 1.00393 D72 -1.93177 0.00063 0.00000 -0.13809 -0.13744 -2.06921 D73 -0.46008 -0.00023 0.00000 -0.16504 -0.16642 -0.62650 D74 2.69225 -0.00016 0.00000 -0.10669 -0.10870 2.58354 D75 3.13149 0.00009 0.00000 -0.18830 -0.18886 2.94262 D76 0.00063 0.00017 0.00000 -0.12996 -0.13115 -0.13052 D77 -1.15089 -0.00028 0.00000 0.14993 0.14843 -1.00246 D78 1.98044 0.00007 0.00000 0.09096 0.08777 2.06821 D79 -3.10648 -0.00069 0.00000 0.14313 0.14346 -2.96302 D80 0.02485 -0.00034 0.00000 0.08416 0.08279 0.10764 D81 0.52523 -0.00035 0.00000 0.18692 0.18635 0.71158 D82 -2.62662 0.00000 0.00000 0.12795 0.12569 -2.50093 D83 0.01493 -0.00036 0.00000 0.18221 0.18279 0.19772 D84 -3.11817 -0.00033 0.00000 0.22822 0.22749 -2.89069 D85 -0.02443 0.00042 0.00000 -0.16562 -0.16537 -0.18980 D86 3.10914 0.00067 0.00000 -0.21192 -0.21415 2.89499 Item Value Threshold Converged? Maximum Force 0.018775 0.000450 NO RMS Force 0.002302 0.000300 NO Maximum Displacement 0.385420 0.001800 NO RMS Displacement 0.073705 0.001200 NO Predicted change in Energy=-3.351681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.207431 2.802096 0.033693 2 6 0 -1.272376 2.957411 -0.985570 3 6 0 -1.484249 4.903435 0.876294 4 6 0 -2.321623 3.808178 0.997465 5 1 0 -2.714408 1.837024 0.182102 6 1 0 -2.918949 3.644605 1.906141 7 6 0 -0.910645 4.276054 -1.500833 8 1 0 0.161253 4.278333 -1.847901 9 1 0 -1.517924 4.489374 -2.423953 10 6 0 -1.115907 5.387259 -0.484067 11 1 0 -0.191842 6.024927 -0.421345 12 1 0 -1.954781 6.053560 -0.830653 13 1 0 -1.425783 5.648107 1.687896 14 1 0 -1.072192 2.098415 -1.649084 15 6 0 0.276382 3.673539 1.376231 16 1 0 -0.142290 3.530034 2.374664 17 6 0 0.405496 2.703852 0.368774 18 1 0 0.196220 1.635061 0.469512 19 6 0 1.337081 4.694220 1.139247 20 6 0 1.559616 3.120902 -0.481242 21 8 0 2.009759 2.751513 -1.555402 22 8 0 1.584752 5.807083 1.574139 23 8 0 2.176619 4.249868 0.126125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391887 0.000000 3 C 2.376676 2.701562 0.000000 4 C 1.397890 2.399407 1.384003 0.000000 5 H 1.100189 2.167530 3.376103 2.168996 0.000000 6 H 2.173048 3.397857 2.168779 1.099657 2.506291 7 C 2.491782 1.461221 2.524552 2.907105 3.469107 8 H 3.366057 2.131605 3.243404 3.805500 4.283729 9 H 3.059796 2.115691 3.326290 3.579953 3.906157 10 C 2.853518 2.485991 1.490082 2.478343 3.950083 11 H 3.828354 3.300842 2.147540 3.385700 4.926056 12 H 3.373862 3.174243 2.111364 2.918618 4.402487 13 H 3.383362 3.796156 1.103020 2.159760 4.295617 14 H 2.148412 1.103720 3.796770 3.389482 2.473549 15 C 2.954851 2.913691 2.205085 2.628920 3.707230 16 H 3.205440 3.591123 2.435609 2.592977 3.780133 17 C 2.636156 2.171127 2.943955 3.008648 3.243461 18 H 2.707295 2.454108 3.697527 3.367596 2.931748 19 C 4.167247 3.786901 2.841270 3.767132 5.049184 20 C 3.815422 2.881190 3.779609 4.209863 4.511724 21 O 4.506936 3.337591 4.769906 5.137562 5.115952 22 O 5.077752 4.778694 3.274497 4.425826 6.015140 23 O 4.617844 3.847321 3.793660 4.603097 5.454090 6 7 8 9 10 6 H 0.000000 7 C 4.004933 0.000000 8 H 4.897151 1.126689 0.000000 9 H 4.628846 1.125363 1.787738 0.000000 10 C 3.464231 1.520105 2.172763 2.175079 0.000000 11 H 4.303515 2.177276 2.282615 2.850764 1.124478 12 H 3.771303 2.167692 2.943438 2.275110 1.125962 13 H 2.508226 3.509400 4.110575 4.272991 2.209409 14 H 4.294280 2.188650 2.512560 2.552604 3.489365 15 C 3.239102 3.170103 3.282386 4.280948 2.887215 16 H 2.818240 4.020745 4.299087 5.083249 3.545357 17 C 3.781593 2.774793 2.729888 3.832356 3.200418 18 H 3.975732 3.475953 3.515467 4.411069 4.087783 19 C 4.450125 3.492443 3.237065 4.570493 3.022019 20 C 5.102099 2.911380 2.272185 3.888199 3.506395 21 O 6.088683 3.294839 2.415307 4.027293 4.226666 22 O 5.006981 4.245763 4.009213 5.229502 3.421406 23 O 5.431355 3.489825 2.821221 4.495543 3.536484 11 12 13 14 15 11 H 0.000000 12 H 1.810057 0.000000 13 H 2.472549 2.605249 0.000000 14 H 4.207120 4.134244 4.884750 0.000000 15 C 2.996588 3.938645 2.625532 3.667724 0.000000 16 H 3.747614 4.464008 2.570065 4.370904 1.092130 17 C 3.465637 4.269669 3.709758 2.573298 1.404256 18 H 4.496125 5.083342 4.496653 2.512372 2.232478 19 C 2.558092 4.069971 2.973942 4.507504 1.490984 20 C 3.391837 4.590595 4.472643 3.055446 2.324286 21 O 4.104678 5.210216 5.541858 3.151783 3.528343 22 O 2.680616 4.286265 3.016875 5.585941 2.510579 23 O 3.010012 4.608384 4.167913 4.281926 2.346449 16 17 18 19 20 16 H 0.000000 17 C 2.237463 0.000000 18 H 2.708342 1.093736 0.000000 19 C 2.251693 2.328743 3.332951 0.000000 20 C 3.349638 1.492800 2.229463 2.269546 0.000000 21 O 4.547838 2.505670 2.938650 3.389357 1.221841 22 O 2.967906 3.531797 4.533650 1.220219 3.382424 23 O 3.309294 2.363455 3.298046 1.388773 1.422727 21 22 23 21 O 0.000000 22 O 4.394447 0.000000 23 O 2.258416 2.207254 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 2.300968 -0.663507 -0.690594 2 6 0 1.385407 -1.360214 0.092794 3 6 0 1.376236 1.339455 0.193490 4 6 0 2.300828 0.733437 -0.639178 5 1 0 2.884559 -1.186235 -1.462988 6 1 0 2.883902 1.318154 -1.365385 7 6 0 0.926526 -0.843006 1.380074 8 1 0 -0.131294 -1.175869 1.579192 9 1 0 1.539250 -1.306803 2.202209 10 6 0 1.006542 0.672116 1.473462 11 1 0 0.029698 1.085256 1.847015 12 1 0 1.794588 0.953800 2.226741 13 1 0 1.230936 2.432255 0.157008 14 1 0 1.278727 -2.447140 -0.066612 15 6 0 -0.285723 0.702419 -1.108232 16 1 0 0.115152 1.350945 -1.890192 17 6 0 -0.302328 -0.701731 -1.103760 18 1 0 -0.004948 -1.354448 -1.929463 19 6 0 -1.423021 1.155881 -0.257374 20 6 0 -1.463359 -1.113305 -0.260512 21 8 0 -1.849353 -2.174434 0.206294 22 8 0 -1.777665 2.219391 0.224402 23 8 0 -2.192110 0.055143 0.096985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2307682 0.8800472 0.6783433 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9234475582 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.450324363209E-01 A.U. after 16 cycles Convg = 0.2543D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000624994 -0.004546633 -0.002305211 2 6 -0.009648635 -0.023249930 0.004607581 3 6 -0.003549372 0.008873239 -0.000922432 4 6 -0.001210614 -0.004770247 0.003086619 5 1 -0.000854103 0.000495106 -0.000748681 6 1 -0.000419810 0.000049068 -0.000274204 7 6 0.006115255 0.018465900 -0.006550751 8 1 -0.001243946 0.001467286 -0.002514080 9 1 -0.001984968 0.000203398 0.000256438 10 6 0.002846145 0.004168208 0.002173946 11 1 -0.000272993 0.000044021 -0.000273393 12 1 0.000499541 0.000834782 -0.000049661 13 1 0.002891975 -0.000611578 -0.000203535 14 1 0.002058542 0.000014285 -0.000830954 15 6 0.000829055 0.002865410 0.002763053 16 1 -0.000255893 -0.000022830 -0.000539417 17 6 0.008629898 -0.004035285 0.004695005 18 1 -0.004307172 0.000936005 -0.001103707 19 6 -0.010128239 0.003423301 0.008238120 20 6 0.001770996 0.001991829 -0.000995938 21 8 0.002959062 0.001455981 0.008510335 22 8 0.000528127 0.003045975 0.007132073 23 8 0.005372142 -0.011097289 -0.024151206 ------------------------------------------------------------------- Cartesian Forces: Max 0.024151206 RMS 0.006030083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023125614 RMS 0.003025580 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07759 -0.00090 0.00397 0.00654 0.00848 Eigenvalues --- 0.00975 0.01139 0.01419 0.01787 0.02055 Eigenvalues --- 0.02256 0.02627 0.02768 0.02939 0.03126 Eigenvalues --- 0.03310 0.03534 0.03613 0.03754 0.03852 Eigenvalues --- 0.03894 0.04149 0.04287 0.04577 0.05983 Eigenvalues --- 0.06136 0.06583 0.06673 0.07377 0.08127 Eigenvalues --- 0.09093 0.09556 0.09940 0.10445 0.11730 Eigenvalues --- 0.12580 0.13369 0.15214 0.16396 0.22289 Eigenvalues --- 0.27145 0.29849 0.30868 0.32074 0.33354 Eigenvalues --- 0.34968 0.35933 0.39158 0.39568 0.39901 Eigenvalues --- 0.40137 0.40286 0.40589 0.40700 0.40937 Eigenvalues --- 0.42559 0.44593 0.45739 0.48702 0.52199 Eigenvalues --- 0.66841 0.95456 0.96972 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D74 1 0.61762 0.52918 -0.15278 -0.14792 0.12690 D4 D81 D69 D29 R1 1 0.12008 -0.11598 0.11498 -0.11394 -0.11392 RFO step: Lambda0=1.915572296D-04 Lambda=-7.73131994D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11342010 RMS(Int)= 0.00487035 Iteration 2 RMS(Cart)= 0.00642079 RMS(Int)= 0.00157632 Iteration 3 RMS(Cart)= 0.00001513 RMS(Int)= 0.00157628 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00157628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63029 -0.00018 0.00000 0.00314 0.00295 2.63324 R2 2.64163 0.00415 0.00000 0.00171 0.00248 2.64411 R3 2.07906 -0.00014 0.00000 -0.00090 -0.00090 2.07816 R4 2.76131 0.02313 0.00000 0.09197 0.09205 2.85336 R5 2.08573 0.00086 0.00000 -0.00234 -0.00234 2.08338 R6 4.10284 0.00574 0.00000 -0.01712 -0.01742 4.08542 R7 2.61539 0.00826 0.00000 0.02495 0.02588 2.64126 R8 2.81585 0.00240 0.00000 -0.00269 -0.00329 2.81256 R9 2.08441 -0.00041 0.00000 -0.00429 -0.00429 2.08011 R10 4.16701 0.00206 0.00000 -0.03108 -0.03074 4.13626 R11 2.07805 -0.00001 0.00000 -0.00062 -0.00062 2.07744 R12 2.12913 -0.00041 0.00000 -0.00618 -0.00618 2.12296 R13 2.12663 0.00090 0.00000 -0.00074 -0.00074 2.12589 R14 2.87258 0.00331 0.00000 0.00535 0.00458 2.87716 R15 2.12496 -0.00021 0.00000 -0.00159 -0.00159 2.12337 R16 2.12776 0.00014 0.00000 0.00101 0.00101 2.12877 R17 2.06383 -0.00039 0.00000 0.00150 0.00150 2.06533 R18 2.65366 0.00428 0.00000 0.01605 0.01518 2.66884 R19 2.81755 -0.00105 0.00000 -0.01084 -0.01058 2.80697 R20 2.06686 -0.00019 0.00000 -0.00173 -0.00173 2.06513 R21 2.82098 0.00176 0.00000 -0.00532 -0.00601 2.81497 R22 2.30588 0.00543 0.00000 0.00176 0.00176 2.30764 R23 2.62440 0.01846 0.00000 0.05252 0.05342 2.67782 R24 2.30894 -0.00683 0.00000 -0.00555 -0.00555 2.30340 R25 2.68856 -0.00844 0.00000 -0.03769 -0.03749 2.65108 A1 2.07082 -0.00069 0.00000 -0.00299 -0.00452 2.06630 A2 2.10160 0.00022 0.00000 0.00214 0.00289 2.10449 A3 2.09518 0.00048 0.00000 0.00146 0.00203 2.09721 A4 2.12378 -0.00167 0.00000 -0.02498 -0.02400 2.09977 A5 2.06601 0.00048 0.00000 0.03710 0.03755 2.10357 A6 1.62015 -0.00015 0.00000 -0.02550 -0.02713 1.59302 A7 2.03247 0.00115 0.00000 -0.01346 -0.01452 2.01795 A8 1.70525 -0.00031 0.00000 0.02702 0.02497 1.73022 A9 1.71524 0.00055 0.00000 0.00295 0.00629 1.72154 A10 2.07881 0.00118 0.00000 -0.00092 0.00000 2.07881 A11 2.09661 0.00088 0.00000 0.02481 0.02493 2.12154 A12 1.59265 -0.00287 0.00000 0.02419 0.02223 1.61488 A13 2.02576 -0.00166 0.00000 -0.01305 -0.01416 2.01160 A14 1.76268 0.00280 0.00000 -0.02739 -0.02887 1.73381 A15 1.73900 -0.00068 0.00000 -0.02102 -0.01890 1.72009 A16 2.04854 0.00196 0.00000 0.01911 0.01874 2.06728 A17 2.10253 -0.00135 0.00000 -0.00652 -0.00677 2.09576 A18 2.11614 -0.00056 0.00000 -0.00785 -0.00779 2.10835 A19 1.92406 0.00136 0.00000 -0.00143 -0.00137 1.92269 A20 1.90363 -0.00008 0.00000 -0.01917 -0.01939 1.88425 A21 1.97185 -0.00082 0.00000 0.01193 0.01214 1.98399 A22 1.83415 -0.00045 0.00000 0.00808 0.00808 1.84223 A23 1.91031 -0.00058 0.00000 0.00082 -0.00066 1.90965 A24 1.91478 0.00060 0.00000 -0.00064 0.00077 1.91555 A25 1.98961 -0.00010 0.00000 -0.00906 -0.01061 1.97899 A26 1.91383 0.00086 0.00000 0.01201 0.01244 1.92627 A27 1.86397 -0.00056 0.00000 0.00007 0.00061 1.86458 A28 1.91865 -0.00030 0.00000 0.00304 0.00253 1.92118 A29 1.90423 0.00041 0.00000 0.00208 0.00355 1.90778 A30 1.86904 -0.00035 0.00000 -0.00843 -0.00867 1.86036 A31 1.54527 -0.00028 0.00000 -0.02395 -0.02163 1.52363 A32 1.87120 0.00196 0.00000 0.02846 0.02112 1.89232 A33 1.72153 -0.00109 0.00000 0.06552 0.06921 1.79073 A34 2.21479 -0.00113 0.00000 -0.02656 -0.02618 2.18861 A35 2.10364 0.00027 0.00000 -0.00399 -0.00506 2.09858 A36 1.86845 0.00056 0.00000 0.00157 0.00031 1.86875 A37 1.87112 -0.00097 0.00000 -0.00817 -0.01426 1.85686 A38 1.59451 -0.00133 0.00000 0.01323 0.01652 1.61102 A39 1.78202 0.00224 0.00000 -0.04026 -0.03851 1.74350 A40 2.20324 0.00034 0.00000 -0.01041 -0.01110 2.19214 A41 1.86156 0.00019 0.00000 -0.00075 0.00003 1.86159 A42 2.06392 -0.00032 0.00000 0.03020 0.03011 2.09403 A43 2.36326 -0.00284 0.00000 -0.00789 -0.00776 2.35550 A44 1.90390 -0.00284 0.00000 -0.00865 -0.00888 1.89502 A45 2.01430 0.00572 0.00000 0.01722 0.01725 2.03155 A46 2.34753 0.00245 0.00000 0.01245 0.01334 2.36087 A47 1.89009 0.00346 0.00000 0.01789 0.01616 1.90625 A48 2.04365 -0.00585 0.00000 -0.02968 -0.02895 2.01470 A49 1.87880 -0.00092 0.00000 0.00193 0.00100 1.87980 D1 -0.54662 0.00017 0.00000 -0.01239 -0.01275 -0.55937 D2 2.97595 0.00004 0.00000 -0.00594 -0.00692 2.96903 D3 1.21351 -0.00057 0.00000 -0.00080 -0.00387 1.20964 D4 2.78364 0.00011 0.00000 -0.01620 -0.01533 2.76831 D5 0.02303 -0.00002 0.00000 -0.00975 -0.00950 0.01353 D6 -1.73942 -0.00064 0.00000 -0.00460 -0.00645 -1.74586 D7 -0.00398 0.00089 0.00000 0.03735 0.03754 0.03356 D8 -2.95680 0.00064 0.00000 0.01046 0.01184 -2.94496 D9 2.94965 0.00093 0.00000 0.04122 0.04021 2.98987 D10 -0.00317 0.00068 0.00000 0.01433 0.01451 0.01134 D11 2.59772 0.00068 0.00000 -0.00893 -0.00987 2.58785 D12 -1.68008 0.00084 0.00000 -0.01089 -0.01183 -1.69191 D13 0.45424 0.00101 0.00000 -0.01743 -0.01670 0.43753 D14 -0.91795 0.00068 0.00000 -0.00476 -0.00447 -0.92242 D15 1.08744 0.00085 0.00000 -0.00672 -0.00643 1.08101 D16 -3.06144 0.00101 0.00000 -0.01326 -0.01130 -3.07274 D17 0.88446 0.00143 0.00000 0.00984 0.01226 0.89671 D18 2.88984 0.00159 0.00000 0.00788 0.01030 2.90014 D19 -1.25903 0.00176 0.00000 0.00134 0.00542 -1.25361 D20 -0.98852 -0.00019 0.00000 -0.16300 -0.16115 -1.14967 D21 1.25912 -0.00064 0.00000 -0.17104 -0.17038 1.08874 D22 -2.94192 -0.00099 0.00000 -0.14235 -0.14112 -3.08304 D23 1.14956 -0.00196 0.00000 -0.18944 -0.18762 0.96194 D24 -2.88600 -0.00242 0.00000 -0.19749 -0.19684 -3.08284 D25 -0.80385 -0.00276 0.00000 -0.16879 -0.16758 -0.97143 D26 -3.06910 -0.00072 0.00000 -0.19628 -0.19500 3.01908 D27 -0.82147 -0.00118 0.00000 -0.20433 -0.20422 -1.02569 D28 1.26068 -0.00152 0.00000 -0.17564 -0.17497 1.08571 D29 0.60178 0.00099 0.00000 -0.00644 -0.00584 0.59594 D30 -2.73014 0.00115 0.00000 0.02086 0.02020 -2.70994 D31 -2.98018 0.00161 0.00000 0.01781 0.01924 -2.96094 D32 -0.02892 0.00177 0.00000 0.04511 0.04528 0.01636 D33 -1.20161 -0.00077 0.00000 0.01137 0.01467 -1.18693 D34 1.74965 -0.00061 0.00000 0.03867 0.04071 1.79037 D35 -0.64870 0.00085 0.00000 -0.01809 -0.01872 -0.66742 D36 -2.80810 0.00065 0.00000 -0.02479 -0.02389 -2.83199 D37 1.45565 0.00092 0.00000 -0.02099 -0.02033 1.43532 D38 2.91582 -0.00033 0.00000 -0.05061 -0.05171 2.86411 D39 0.75642 -0.00053 0.00000 -0.05731 -0.05688 0.69954 D40 -1.26301 -0.00026 0.00000 -0.05351 -0.05332 -1.31633 D41 1.05613 -0.00056 0.00000 -0.00599 -0.00958 1.04655 D42 -1.10327 -0.00076 0.00000 -0.01269 -0.01475 -1.11802 D43 -3.12270 -0.00048 0.00000 -0.00889 -0.01119 -3.13389 D44 -1.14214 0.00034 0.00000 -0.14828 -0.14837 -1.29052 D45 1.09846 -0.00056 0.00000 -0.17958 -0.18029 0.91817 D46 3.03495 0.00018 0.00000 -0.14433 -0.14370 2.89125 D47 3.04675 -0.00058 0.00000 -0.14931 -0.14931 2.89745 D48 -0.99583 -0.00148 0.00000 -0.18060 -0.18123 -1.17705 D49 0.94066 -0.00074 0.00000 -0.14535 -0.14463 0.79603 D50 0.96725 0.00055 0.00000 -0.12048 -0.12086 0.84640 D51 -3.07533 -0.00035 0.00000 -0.15178 -0.15278 3.05508 D52 -1.13884 0.00039 0.00000 -0.11653 -0.11619 -1.25502 D53 0.12137 -0.00073 0.00000 0.03200 0.03213 0.15350 D54 2.27816 0.00010 0.00000 0.04354 0.04267 2.32083 D55 -1.96032 -0.00025 0.00000 0.03631 0.03571 -1.92461 D56 -2.02975 -0.00148 0.00000 0.02489 0.02582 -2.00394 D57 0.12704 -0.00066 0.00000 0.03642 0.03636 0.16340 D58 2.17174 -0.00100 0.00000 0.02919 0.02940 2.20114 D59 2.24943 -0.00095 0.00000 0.01510 0.01606 2.26549 D60 -1.87696 -0.00012 0.00000 0.02664 0.02661 -1.85036 D61 0.16774 -0.00047 0.00000 0.01941 0.01964 0.18739 D62 -0.05368 -0.00181 0.00000 0.18442 0.18589 0.13221 D63 -1.88515 0.00062 0.00000 0.17889 0.18133 -1.70381 D64 1.84471 0.00039 0.00000 0.13523 0.13689 1.98161 D65 1.71761 -0.00109 0.00000 0.16359 0.16205 1.87966 D66 -0.11386 0.00134 0.00000 0.15806 0.15749 0.04363 D67 -2.66718 0.00111 0.00000 0.11440 0.11305 -2.55413 D68 -1.88694 -0.00160 0.00000 0.09894 0.09842 -1.78852 D69 2.56478 0.00083 0.00000 0.09340 0.09386 2.65864 D70 0.01145 0.00060 0.00000 0.04975 0.04942 0.06087 D71 1.00393 0.00059 0.00000 -0.04744 -0.04386 0.96006 D72 -2.06921 -0.00042 0.00000 -0.06170 -0.05774 -2.12695 D73 -0.62650 0.00153 0.00000 -0.05783 -0.05870 -0.68520 D74 2.58354 0.00052 0.00000 -0.07209 -0.07258 2.51097 D75 2.94262 0.00245 0.00000 0.00920 0.00783 2.95045 D76 -0.13052 0.00145 0.00000 -0.00506 -0.00604 -0.13656 D77 -1.00246 -0.00183 0.00000 -0.11017 -0.11370 -1.11616 D78 2.06821 -0.00102 0.00000 -0.09896 -0.10374 1.96447 D79 -2.96302 -0.00175 0.00000 -0.08433 -0.08278 -3.04580 D80 0.10764 -0.00094 0.00000 -0.07312 -0.07282 0.03482 D81 0.71158 -0.00220 0.00000 -0.10887 -0.10864 0.60294 D82 -2.50093 -0.00139 0.00000 -0.09766 -0.09868 -2.59962 D83 0.19772 -0.00209 0.00000 -0.04125 -0.03970 0.15801 D84 -2.89069 -0.00257 0.00000 -0.05147 -0.04979 -2.94047 D85 -0.18980 0.00210 0.00000 0.07048 0.06940 -0.12039 D86 2.89499 0.00305 0.00000 0.08101 0.07870 2.97370 Item Value Threshold Converged? Maximum Force 0.023126 0.000450 NO RMS Force 0.003026 0.000300 NO Maximum Displacement 0.605456 0.001800 NO RMS Displacement 0.113343 0.001200 NO Predicted change in Energy=-5.433867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.180977 2.766618 -0.021350 2 6 0 -1.215987 2.974239 -1.004911 3 6 0 -1.537199 4.883004 0.917206 4 6 0 -2.332343 3.735088 0.977109 5 1 0 -2.683782 1.793085 0.072417 6 1 0 -2.946147 3.521143 1.863677 7 6 0 -0.878378 4.374589 -1.457612 8 1 0 0.202298 4.434229 -1.758704 9 1 0 -1.464546 4.587230 -2.393963 10 6 0 -1.172344 5.442395 -0.412878 11 1 0 -0.296440 6.139644 -0.316964 12 1 0 -2.045093 6.067400 -0.754448 13 1 0 -1.489380 5.595005 1.755307 14 1 0 -0.953056 2.168792 -1.710306 15 6 0 0.290683 3.756489 1.342332 16 1 0 -0.057541 3.681506 2.375580 17 6 0 0.376473 2.683502 0.428055 18 1 0 0.070191 1.653270 0.625706 19 6 0 1.358729 4.723560 0.981195 20 6 0 1.555477 2.955872 -0.440700 21 8 0 2.044619 2.431119 -1.426148 22 8 0 1.633843 5.867366 1.308652 23 8 0 2.177682 4.139704 -0.017020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393450 0.000000 3 C 2.403004 2.727837 0.000000 4 C 1.399203 2.398655 1.397696 0.000000 5 H 1.099714 2.170295 3.402340 2.171026 0.000000 6 H 2.169820 3.394312 2.176145 1.099331 2.502725 7 C 2.518965 1.509933 2.516404 2.907033 3.502090 8 H 3.388115 2.170554 3.223002 3.794453 4.319502 9 H 3.075255 2.143125 3.325146 3.583761 3.921328 10 C 2.886247 2.538543 1.488341 2.488485 3.979625 11 H 3.875070 3.367287 2.154484 3.406085 4.974293 12 H 3.383942 3.212132 2.110729 2.918987 4.400159 13 H 3.410952 3.816014 1.100748 2.185285 4.325888 14 H 2.172040 1.102479 3.822563 3.402634 2.512901 15 C 2.991417 2.896812 2.188816 2.648417 3.783527 16 H 3.330357 3.642794 2.399967 2.670827 3.970873 17 C 2.597965 2.161909 2.956217 2.957192 3.206943 18 H 2.593450 2.461327 3.619373 3.198378 2.812480 19 C 4.167041 3.692412 2.901019 3.821139 5.074983 20 C 3.764672 2.828371 3.888752 4.210998 4.425684 21 O 4.465610 3.332262 4.932794 5.160792 5.001056 22 O 5.092779 4.673788 3.343307 4.515214 6.063821 23 O 4.569824 3.721724 3.902001 4.635983 5.398930 6 7 8 9 10 6 H 0.000000 7 C 4.004372 0.000000 8 H 4.885496 1.123420 0.000000 9 H 4.632405 1.124972 1.790344 0.000000 10 C 3.467029 1.522529 2.171932 2.177472 0.000000 11 H 4.316560 2.180630 2.288185 2.844008 1.123638 12 H 3.761635 2.172850 2.954073 2.283845 1.126496 13 H 2.536695 3.490786 4.069084 4.269972 2.196549 14 H 4.309829 2.221479 2.543499 2.564732 3.528156 15 C 3.286983 3.096520 3.175463 4.210802 2.839628 16 H 2.937994 3.980892 4.210275 5.054557 3.481238 17 C 3.715166 2.826688 2.806652 3.870054 3.273759 18 H 3.757635 3.556062 3.665597 4.481288 4.120682 19 C 4.555934 3.327793 2.987991 4.402404 2.977666 20 C 5.088644 2.995082 2.398701 3.949317 3.691149 21 O 6.076088 3.510267 2.741749 4.230806 4.521432 22 O 5.175821 4.023910 3.675850 4.994809 3.319480 23 O 5.493019 3.386736 2.649972 4.372181 3.616128 11 12 13 14 15 11 H 0.000000 12 H 1.803995 0.000000 13 H 2.452354 2.613588 0.000000 14 H 4.259132 4.159971 4.902760 0.000000 15 C 2.962668 3.897774 2.592163 3.658725 0.000000 16 H 3.653671 4.409074 2.469086 4.448002 1.092925 17 C 3.598997 4.325860 3.704033 2.570050 1.412291 18 H 4.598978 5.085647 4.386974 2.601875 2.232868 19 C 2.535763 4.050230 3.077399 4.372112 1.485385 20 C 3.685283 4.769083 4.588968 2.919611 2.328067 21 O 4.523715 5.513571 5.711477 3.022518 3.535163 22 O 2.538258 4.222673 3.166733 5.430065 2.502202 23 O 3.195467 4.700175 4.325088 4.068566 2.357002 16 17 18 19 20 16 H 0.000000 17 C 2.230972 0.000000 18 H 2.681812 1.092819 0.000000 19 C 2.244105 2.330800 3.348639 0.000000 20 C 3.325629 1.489621 2.245009 2.277108 0.000000 21 O 4.520584 2.506885 2.951867 3.394264 1.218906 22 O 2.962617 3.534604 4.546431 1.221151 3.397525 23 O 3.306161 2.358595 3.322193 1.417042 1.402891 21 22 23 21 O 0.000000 22 O 4.410857 0.000000 23 O 2.218695 2.244546 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 2.189130 -1.022062 -0.552192 2 6 0 1.187603 -1.427788 0.327600 3 6 0 1.571652 1.245942 -0.052885 4 6 0 2.373245 0.348680 -0.764169 5 1 0 2.699110 -1.754014 -1.195260 6 1 0 3.020272 0.697784 -1.581489 7 6 0 0.827664 -0.572843 1.518990 8 1 0 -0.263638 -0.685384 1.760793 9 1 0 1.377944 -0.975461 2.413782 10 6 0 1.155575 0.902428 1.334212 11 1 0 0.280914 1.534191 1.647911 12 1 0 2.012495 1.181035 2.010273 13 1 0 1.551864 2.319099 -0.296992 14 1 0 0.902148 -2.490234 0.399600 15 6 0 -0.234562 0.634297 -1.127314 16 1 0 0.151908 1.187544 -1.986990 17 6 0 -0.349601 -0.770788 -1.043242 18 1 0 -0.031934 -1.482077 -1.809668 19 6 0 -1.319244 1.211350 -0.292543 20 6 0 -1.561022 -1.051824 -0.223213 21 8 0 -2.084049 -2.053469 0.233823 22 8 0 -1.586837 2.327882 0.123341 23 8 0 -2.172079 0.160983 0.128657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2268929 0.8740493 0.6730709 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1054761073 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.475123771755E-01 A.U. after 16 cycles Convg = 0.5917D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000498398 0.003355478 0.001193799 2 6 0.004072296 0.013091062 -0.002773229 3 6 -0.001552282 -0.005865525 -0.002769440 4 6 0.002626435 0.002835978 -0.000696500 5 1 -0.000591254 0.000255804 -0.000414405 6 1 0.000010044 0.000316697 0.000059525 7 6 -0.003245816 -0.010623555 0.003518256 8 1 0.000441791 -0.001526192 0.000008119 9 1 -0.001378981 -0.000566687 0.001369369 10 6 -0.000452706 -0.002444111 -0.001837265 11 1 0.000311718 -0.000403862 0.000140976 12 1 0.000345939 0.000317960 -0.000534024 13 1 -0.000421214 -0.001301953 0.001572208 14 1 0.000542875 0.000887942 0.000426210 15 6 -0.002644336 -0.001918078 0.002158515 16 1 -0.000630465 0.000697402 -0.000084861 17 6 0.003379291 0.000732308 0.002010165 18 1 -0.001051820 0.000236083 -0.000872164 19 6 0.002001381 0.000699584 -0.002373557 20 6 -0.004177720 0.000526781 -0.001488804 21 8 0.002400928 -0.005883363 -0.002464498 22 8 0.002397644 -0.003792328 0.000636408 23 8 -0.002882148 0.010372576 0.003215195 ------------------------------------------------------------------- Cartesian Forces: Max 0.013091062 RMS 0.003150726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014689222 RMS 0.001723564 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07821 0.00081 0.00368 0.00613 0.00807 Eigenvalues --- 0.01000 0.01138 0.01414 0.01787 0.02060 Eigenvalues --- 0.02269 0.02634 0.02767 0.02942 0.03123 Eigenvalues --- 0.03335 0.03546 0.03619 0.03767 0.03860 Eigenvalues --- 0.03894 0.04162 0.04310 0.04581 0.06018 Eigenvalues --- 0.06177 0.06580 0.06684 0.07376 0.08127 Eigenvalues --- 0.09120 0.09562 0.10021 0.10490 0.11766 Eigenvalues --- 0.12615 0.13443 0.15231 0.16483 0.22347 Eigenvalues --- 0.27225 0.29885 0.30982 0.32628 0.33449 Eigenvalues --- 0.35147 0.36065 0.39200 0.39605 0.39902 Eigenvalues --- 0.40141 0.40290 0.40592 0.40717 0.40952 Eigenvalues --- 0.42603 0.44669 0.45796 0.48856 0.52307 Eigenvalues --- 0.67273 0.95522 0.97003 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D74 1 0.61721 0.52988 -0.15186 -0.14755 0.12796 D4 D81 D29 D30 D69 1 0.11958 -0.11611 -0.11475 -0.11470 0.11176 RFO step: Lambda0=7.535503780D-06 Lambda=-4.89585647D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03910546 RMS(Int)= 0.00236357 Iteration 2 RMS(Cart)= 0.00318191 RMS(Int)= 0.00056158 Iteration 3 RMS(Cart)= 0.00001468 RMS(Int)= 0.00056144 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 -0.00038 0.00000 -0.00263 -0.00252 2.63072 R2 2.64411 -0.00292 0.00000 -0.00375 -0.00342 2.64069 R3 2.07816 0.00001 0.00000 -0.00014 -0.00014 2.07802 R4 2.85336 -0.01469 0.00000 -0.05823 -0.05833 2.79503 R5 2.08338 -0.00079 0.00000 0.00092 0.00092 2.08430 R6 4.08542 -0.00078 0.00000 0.04165 0.04155 4.12696 R7 2.64126 -0.00646 0.00000 -0.01557 -0.01538 2.62588 R8 2.81256 -0.00003 0.00000 0.00321 0.00322 2.81578 R9 2.08011 0.00034 0.00000 0.00203 0.00203 2.08215 R10 4.13626 -0.00139 0.00000 -0.05249 -0.05252 4.08374 R11 2.07744 -0.00002 0.00000 -0.00014 -0.00014 2.07730 R12 2.12296 0.00034 0.00000 0.00310 0.00310 2.12606 R13 2.12589 -0.00053 0.00000 0.00183 0.00183 2.12771 R14 2.87716 -0.00199 0.00000 0.00116 0.00106 2.87823 R15 2.12337 0.00000 0.00000 -0.00082 -0.00082 2.12254 R16 2.12877 0.00007 0.00000 0.00033 0.00033 2.12910 R17 2.06533 0.00007 0.00000 -0.00069 -0.00069 2.06464 R18 2.66884 -0.00172 0.00000 -0.00601 -0.00620 2.66264 R19 2.80697 0.00167 0.00000 0.01004 0.00965 2.81662 R20 2.06513 -0.00009 0.00000 -0.00115 -0.00115 2.06398 R21 2.81497 0.00013 0.00000 -0.00680 -0.00638 2.80860 R22 2.30764 -0.00284 0.00000 -0.00176 -0.00176 2.30588 R23 2.67782 -0.00439 0.00000 -0.02006 -0.02033 2.65749 R24 2.30340 0.00549 0.00000 0.00532 0.00532 2.30872 R25 2.65108 0.00605 0.00000 0.02190 0.02213 2.67321 A1 2.06630 0.00069 0.00000 -0.00507 -0.00512 2.06117 A2 2.10449 -0.00022 0.00000 0.00297 0.00299 2.10748 A3 2.09721 -0.00044 0.00000 0.00394 0.00395 2.10115 A4 2.09977 0.00034 0.00000 0.00500 0.00485 2.10463 A5 2.10357 0.00042 0.00000 -0.00045 -0.00028 2.10329 A6 1.59302 0.00011 0.00000 -0.00822 -0.00834 1.58467 A7 2.01795 -0.00091 0.00000 -0.00581 -0.00586 2.01209 A8 1.73022 0.00058 0.00000 0.00796 0.00812 1.73834 A9 1.72154 -0.00023 0.00000 0.00430 0.00432 1.72586 A10 2.07881 -0.00080 0.00000 0.00619 0.00604 2.08485 A11 2.12154 -0.00108 0.00000 -0.03296 -0.03284 2.08870 A12 1.61488 0.00187 0.00000 0.01934 0.01914 1.63402 A13 2.01160 0.00187 0.00000 0.03052 0.03052 2.04212 A14 1.73381 -0.00107 0.00000 0.00734 0.00727 1.74108 A15 1.72009 -0.00094 0.00000 -0.03803 -0.03799 1.68211 A16 2.06728 -0.00095 0.00000 -0.00680 -0.00678 2.06050 A17 2.09576 0.00084 0.00000 0.00544 0.00548 2.10124 A18 2.10835 0.00012 0.00000 0.00101 0.00097 2.10932 A19 1.92269 -0.00154 0.00000 -0.00893 -0.00891 1.91378 A20 1.88425 -0.00057 0.00000 -0.00579 -0.00579 1.87846 A21 1.98399 0.00115 0.00000 0.00611 0.00604 1.99003 A22 1.84223 0.00083 0.00000 0.01337 0.01337 1.85560 A23 1.90965 0.00078 0.00000 0.00556 0.00553 1.91517 A24 1.91555 -0.00069 0.00000 -0.00998 -0.00987 1.90568 A25 1.97899 -0.00066 0.00000 -0.01091 -0.01093 1.96807 A26 1.92627 0.00017 0.00000 0.00836 0.00835 1.93462 A27 1.86458 0.00057 0.00000 0.00565 0.00564 1.87022 A28 1.92118 0.00028 0.00000 0.00153 0.00144 1.92263 A29 1.90778 -0.00025 0.00000 -0.00123 -0.00109 1.90669 A30 1.86036 -0.00008 0.00000 -0.00297 -0.00301 1.85735 A31 1.52363 0.00047 0.00000 0.01588 0.01575 1.53939 A32 1.89232 -0.00110 0.00000 -0.01265 -0.01250 1.87981 A33 1.79073 0.00077 0.00000 0.00163 0.00176 1.79250 A34 2.18861 0.00039 0.00000 0.00834 0.00875 2.19736 A35 2.09858 -0.00020 0.00000 -0.00215 -0.00141 2.09717 A36 1.86875 -0.00025 0.00000 -0.00895 -0.01017 1.85859 A37 1.85686 -0.00008 0.00000 0.00462 0.00436 1.86121 A38 1.61102 0.00041 0.00000 -0.00857 -0.00857 1.60245 A39 1.74350 -0.00124 0.00000 -0.04934 -0.04823 1.69528 A40 2.19214 -0.00082 0.00000 -0.00272 -0.00258 2.18955 A41 1.86159 0.00117 0.00000 0.01710 0.01586 1.87745 A42 2.09403 0.00006 0.00000 0.01307 0.01261 2.10663 A43 2.35550 0.00115 0.00000 -0.00352 -0.00226 2.35325 A44 1.89502 0.00124 0.00000 0.01693 0.01347 1.90849 A45 2.03155 -0.00238 0.00000 -0.01138 -0.01011 2.02144 A46 2.36087 -0.00179 0.00000 -0.01162 -0.01108 2.34979 A47 1.90625 -0.00186 0.00000 -0.00783 -0.01016 1.89609 A48 2.01470 0.00368 0.00000 0.02205 0.02260 2.03730 A49 1.87980 -0.00007 0.00000 0.00776 0.00390 1.88370 D1 -0.55937 -0.00080 0.00000 -0.02001 -0.01992 -0.57929 D2 2.96903 -0.00016 0.00000 -0.01497 -0.01482 2.95421 D3 1.20964 -0.00001 0.00000 -0.01496 -0.01479 1.19485 D4 2.76831 -0.00100 0.00000 -0.03157 -0.03165 2.73666 D5 0.01353 -0.00036 0.00000 -0.02653 -0.02655 -0.01302 D6 -1.74586 -0.00021 0.00000 -0.02653 -0.02653 -1.77239 D7 0.03356 -0.00024 0.00000 -0.00126 -0.00144 0.03212 D8 -2.94496 -0.00035 0.00000 0.00101 0.00073 -2.94423 D9 2.98987 -0.00001 0.00000 0.01015 0.01015 3.00002 D10 0.01134 -0.00013 0.00000 0.01242 0.01232 0.02366 D11 2.58785 0.00070 0.00000 0.03907 0.03907 2.62692 D12 -1.69191 0.00056 0.00000 0.04705 0.04707 -1.64483 D13 0.43753 0.00002 0.00000 0.03417 0.03429 0.47182 D14 -0.92242 0.00036 0.00000 0.03526 0.03526 -0.88716 D15 1.08101 0.00022 0.00000 0.04324 0.04326 1.12427 D16 -3.07274 -0.00032 0.00000 0.03036 0.03048 -3.04226 D17 0.89671 0.00015 0.00000 0.04278 0.04283 0.93954 D18 2.90014 0.00000 0.00000 0.05076 0.05084 2.95098 D19 -1.25361 -0.00053 0.00000 0.03788 0.03805 -1.21556 D20 -1.14967 0.00090 0.00000 -0.00777 -0.00785 -1.15752 D21 1.08874 0.00016 0.00000 -0.01289 -0.01290 1.07584 D22 -3.08304 0.00013 0.00000 -0.00890 -0.00811 -3.09115 D23 0.96194 0.00135 0.00000 -0.00334 -0.00361 0.95832 D24 -3.08284 0.00060 0.00000 -0.00846 -0.00866 -3.09150 D25 -0.97143 0.00057 0.00000 -0.00448 -0.00387 -0.97530 D26 3.01908 0.00048 0.00000 -0.00625 -0.00647 3.01262 D27 -1.02569 -0.00026 0.00000 -0.01136 -0.01152 -1.03721 D28 1.08571 -0.00029 0.00000 -0.00738 -0.00673 1.07899 D29 0.59594 -0.00053 0.00000 0.00106 0.00092 0.59686 D30 -2.70994 -0.00035 0.00000 -0.00080 -0.00083 -2.71077 D31 -2.96094 -0.00013 0.00000 0.01882 0.01843 -2.94252 D32 0.01636 0.00005 0.00000 0.01695 0.01668 0.03304 D33 -1.18693 -0.00024 0.00000 -0.01964 -0.01986 -1.20679 D34 1.79037 -0.00006 0.00000 -0.02151 -0.02161 1.76876 D35 -0.66742 -0.00023 0.00000 0.01419 0.01410 -0.65332 D36 -2.83199 -0.00024 0.00000 0.01380 0.01389 -2.81810 D37 1.43532 -0.00054 0.00000 0.00990 0.00995 1.44527 D38 2.86411 0.00003 0.00000 0.01188 0.01154 2.87565 D39 0.69954 0.00002 0.00000 0.01149 0.01133 0.71087 D40 -1.31633 -0.00028 0.00000 0.00759 0.00738 -1.30895 D41 1.04655 0.00113 0.00000 0.04267 0.04249 1.08904 D42 -1.11802 0.00112 0.00000 0.04227 0.04228 -1.07574 D43 -3.13389 0.00082 0.00000 0.03837 0.03834 -3.09555 D44 -1.29052 0.00031 0.00000 -0.01026 -0.01021 -1.30073 D45 0.91817 0.00070 0.00000 0.00231 0.00266 0.92083 D46 2.89125 0.00034 0.00000 -0.01185 -0.01266 2.87859 D47 2.89745 0.00088 0.00000 -0.02184 -0.02192 2.87553 D48 -1.17705 0.00127 0.00000 -0.00927 -0.00904 -1.18609 D49 0.79603 0.00092 0.00000 -0.02343 -0.02436 0.77167 D50 0.84640 -0.00055 0.00000 -0.04558 -0.04554 0.80086 D51 3.05508 -0.00016 0.00000 -0.03301 -0.03266 3.02242 D52 -1.25502 -0.00052 0.00000 -0.04717 -0.04798 -1.30300 D53 0.15350 -0.00019 0.00000 -0.03107 -0.03101 0.12248 D54 2.32083 -0.00024 0.00000 -0.02693 -0.02698 2.29385 D55 -1.92461 -0.00032 0.00000 -0.03037 -0.03042 -1.95503 D56 -2.00394 0.00040 0.00000 -0.02801 -0.02792 -2.03186 D57 0.16340 0.00035 0.00000 -0.02387 -0.02389 0.13951 D58 2.20114 0.00027 0.00000 -0.02731 -0.02733 2.17381 D59 2.26549 -0.00064 0.00000 -0.04162 -0.04153 2.22396 D60 -1.85036 -0.00069 0.00000 -0.03748 -0.03749 -1.88785 D61 0.18739 -0.00077 0.00000 -0.04092 -0.04094 0.14645 D62 0.13221 0.00047 0.00000 0.00560 0.00550 0.13771 D63 -1.70381 0.00040 0.00000 0.01454 0.01458 -1.68923 D64 1.98161 -0.00048 0.00000 -0.04089 -0.04044 1.94117 D65 1.87966 0.00041 0.00000 0.02043 0.02041 1.90007 D66 0.04363 0.00034 0.00000 0.02937 0.02950 0.07313 D67 -2.55413 -0.00054 0.00000 -0.02606 -0.02552 -2.57966 D68 -1.78852 0.00020 0.00000 0.01358 0.01360 -1.77492 D69 2.65864 0.00013 0.00000 0.02252 0.02268 2.68132 D70 0.06087 -0.00075 0.00000 -0.03291 -0.03234 0.02853 D71 0.96006 0.00205 0.00000 0.17894 0.17903 1.13909 D72 -2.12695 0.00206 0.00000 0.12954 0.13001 -1.99694 D73 -0.68520 0.00108 0.00000 0.15968 0.15962 -0.52558 D74 2.51097 0.00110 0.00000 0.11028 0.11060 2.62157 D75 2.95045 0.00106 0.00000 0.16216 0.16207 3.11253 D76 -0.13656 0.00107 0.00000 0.11275 0.11305 -0.02351 D77 -1.11616 -0.00134 0.00000 -0.12791 -0.12798 -1.24414 D78 1.96447 -0.00044 0.00000 -0.06914 -0.06896 1.89551 D79 -3.04580 -0.00113 0.00000 -0.11903 -0.11853 3.11886 D80 0.03482 -0.00023 0.00000 -0.06026 -0.05950 -0.02468 D81 0.60294 -0.00159 0.00000 -0.16469 -0.16466 0.43828 D82 -2.59962 -0.00069 0.00000 -0.10592 -0.10564 -2.70525 D83 0.15801 -0.00127 0.00000 -0.14948 -0.14990 0.00811 D84 -2.94047 -0.00136 0.00000 -0.18857 -0.18863 -3.12911 D85 -0.12039 0.00092 0.00000 0.13076 0.13010 0.00970 D86 2.97370 0.00145 0.00000 0.17548 0.17605 -3.13344 Item Value Threshold Converged? Maximum Force 0.014689 0.000450 NO RMS Force 0.001724 0.000300 NO Maximum Displacement 0.181646 0.001800 NO RMS Displacement 0.038699 0.001200 NO Predicted change in Energy=-3.359985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.177777 2.767771 -0.038260 2 6 0 -1.210004 2.984389 -1.015236 3 6 0 -1.525527 4.862797 0.908145 4 6 0 -2.326053 3.728459 0.965631 5 1 0 -2.691667 1.798666 0.038959 6 1 0 -2.939868 3.515957 1.852448 7 6 0 -0.889060 4.356191 -1.465554 8 1 0 0.185169 4.404178 -1.796456 9 1 0 -1.511387 4.569459 -2.379316 10 6 0 -1.152997 5.430186 -0.418327 11 1 0 -0.262682 6.108844 -0.326978 12 1 0 -2.012115 6.075743 -0.756791 13 1 0 -1.480356 5.542986 1.773778 14 1 0 -0.935688 2.181096 -1.719511 15 6 0 0.285538 3.774995 1.362850 16 1 0 -0.055113 3.709064 2.398851 17 6 0 0.380472 2.702070 0.454484 18 1 0 0.063824 1.675464 0.651309 19 6 0 1.353356 4.744148 0.985936 20 6 0 1.522948 2.982867 -0.453717 21 8 0 2.044791 2.389371 -1.385409 22 8 0 1.709417 5.835625 1.399249 23 8 0 2.081559 4.234526 -0.103852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392118 0.000000 3 C 2.389613 2.706911 0.000000 4 C 1.397393 2.392289 1.389557 0.000000 5 H 1.099641 2.170851 3.391795 2.171750 0.000000 6 H 2.171484 3.390960 2.169343 1.099259 2.509868 7 C 2.494202 1.479065 2.509220 2.893037 3.471871 8 H 3.369362 2.138367 3.232905 3.793673 4.293440 9 H 3.028317 2.112817 3.300553 3.543958 3.862436 10 C 2.878034 2.518228 1.490046 2.487423 3.970460 11 H 3.861829 3.336666 2.161698 3.405080 4.961000 12 H 3.389161 3.204161 2.116606 2.928316 4.403226 13 H 3.386989 3.794484 1.101824 2.158891 4.300791 14 H 2.171078 1.102964 3.800527 3.396680 2.514345 15 C 3.007579 2.918389 2.161024 2.642037 3.810816 16 H 3.366192 3.676265 2.390695 2.685455 4.021211 17 C 2.606100 2.183895 2.916742 2.939393 3.229062 18 H 2.587164 2.472508 3.570867 3.166244 2.825400 19 C 4.174201 3.697602 2.882377 3.817079 5.092627 20 C 3.730180 2.790041 3.831710 4.169565 4.405456 21 O 4.448380 3.329379 4.911761 5.140509 4.981144 22 O 5.156399 4.741551 3.413567 4.573095 6.125111 23 O 4.505289 3.637012 3.798675 4.563655 5.360738 6 7 8 9 10 6 H 0.000000 7 C 3.990106 0.000000 8 H 4.885621 1.125062 0.000000 9 H 4.588928 1.125938 1.801484 0.000000 10 C 3.466064 1.523093 2.177755 2.171353 0.000000 11 H 4.317440 2.181856 2.294738 2.853255 1.123202 12 H 3.771122 2.172661 2.950099 2.269847 1.126670 13 H 2.499042 3.500198 4.100905 4.265784 2.219281 14 H 4.307840 2.190367 2.490850 2.543826 3.506691 15 C 3.272622 3.117264 3.222911 4.226573 2.825177 16 H 2.942390 4.005979 4.259287 5.068718 3.479095 17 C 3.693424 2.834497 2.828789 3.885447 3.248991 18 H 3.721870 3.546180 3.667719 4.476739 4.089341 19 C 4.548744 3.344958 3.036766 4.422918 2.953711 20 C 5.051664 2.954253 2.369119 3.928409 3.626472 21 O 6.049772 3.533028 2.772473 4.288011 4.517483 22 O 5.215564 4.141003 3.819019 5.123896 3.414876 23 O 5.436744 3.270109 2.547546 4.266050 3.462781 11 12 13 14 15 11 H 0.000000 12 H 1.801763 0.000000 13 H 2.493210 2.640147 0.000000 14 H 4.221290 4.153769 4.878732 0.000000 15 C 2.933072 3.881433 2.532397 3.678703 0.000000 16 H 3.637605 4.403306 2.405266 4.480067 1.092561 17 C 3.553933 4.309679 3.643353 2.594213 1.409011 18 H 4.551759 5.065049 4.313021 2.622113 2.227887 19 C 2.489522 4.017044 3.047747 4.373603 1.490489 20 C 3.602259 4.706846 4.531642 2.879229 2.336358 21 O 4.503243 5.517516 5.687918 3.006370 3.545117 22 O 2.635087 4.307663 3.224990 5.484417 2.504986 23 O 3.009704 4.535920 4.233769 3.991330 2.363911 16 17 18 19 20 16 H 0.000000 17 C 2.232563 0.000000 18 H 2.683948 1.092212 0.000000 19 C 2.247557 2.323581 3.345399 0.000000 20 C 3.339878 1.486246 2.249318 2.281113 0.000000 21 O 4.524579 2.500589 2.929525 3.412673 1.221723 22 O 2.938543 3.532400 4.535894 1.220217 3.406829 23 O 3.332417 2.356663 3.345195 1.406283 1.414604 21 22 23 21 O 0.000000 22 O 4.443362 0.000000 23 O 2.246851 2.227402 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 2.225708 -0.928545 -0.560397 2 6 0 1.239709 -1.385399 0.309709 3 6 0 1.504277 1.287018 -0.030237 4 6 0 2.348155 0.450424 -0.750549 5 1 0 2.777077 -1.629840 -1.203348 6 1 0 2.979329 0.846498 -1.558705 7 6 0 0.861652 -0.594226 1.500822 8 1 0 -0.217189 -0.786247 1.755765 9 1 0 1.465318 -0.977632 2.370491 10 6 0 1.095814 0.903221 1.350376 11 1 0 0.181266 1.471977 1.669283 12 1 0 1.925868 1.220727 2.042897 13 1 0 1.442636 2.355677 -0.291359 14 1 0 0.988591 -2.458323 0.357698 15 6 0 -0.258794 0.672013 -1.118066 16 1 0 0.095465 1.269137 -1.961649 17 6 0 -0.322606 -0.734751 -1.070590 18 1 0 0.035187 -1.411785 -1.849394 19 6 0 -1.366942 1.175046 -0.257528 20 6 0 -1.484867 -1.102716 -0.220486 21 8 0 -1.993829 -2.157351 0.127812 22 8 0 -1.759905 2.279601 0.080801 23 8 0 -2.087039 0.083663 0.260137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211991 0.8824402 0.6758768 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7543575269 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.494623764162E-01 A.U. after 16 cycles Convg = 0.3018D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001296538 -0.001409282 0.000023128 2 6 -0.002836537 -0.007580778 0.001229670 3 6 0.002187395 0.004766693 0.001117970 4 6 -0.003255343 -0.003065359 0.000082868 5 1 0.000038095 -0.000025235 0.000042552 6 1 -0.000319568 -0.000141901 0.000028992 7 6 0.002482998 0.007857215 -0.002805166 8 1 -0.000242068 0.001181864 -0.001245602 9 1 -0.000189317 0.000418715 -0.000081031 10 6 -0.000877221 -0.000953657 0.000416539 11 1 0.000257858 -0.000628128 0.000692256 12 1 0.000383728 -0.000001927 -0.000017849 13 1 -0.000008102 0.002137044 -0.001127934 14 1 0.000493368 -0.000979103 0.000948952 15 6 0.003233891 -0.001547980 -0.000466439 16 1 -0.000262252 0.000038751 0.000284542 17 6 0.001093395 -0.001463939 0.000934788 18 1 -0.000384932 -0.000257144 -0.001170781 19 6 -0.002066913 0.001131666 0.000962938 20 6 0.001525699 0.001113058 -0.000299019 21 8 -0.000607956 0.003342729 0.003182436 22 8 0.000371674 0.001148859 0.001387498 23 8 0.000278643 -0.005082159 -0.004121309 ------------------------------------------------------------------- Cartesian Forces: Max 0.007857215 RMS 0.002107807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009346828 RMS 0.001159099 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 23 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07900 -0.00043 0.00336 0.00733 0.00819 Eigenvalues --- 0.01052 0.01147 0.01455 0.01784 0.02058 Eigenvalues --- 0.02264 0.02652 0.02854 0.02928 0.03123 Eigenvalues --- 0.03333 0.03569 0.03628 0.03795 0.03838 Eigenvalues --- 0.03890 0.04150 0.04288 0.04571 0.06008 Eigenvalues --- 0.06213 0.06583 0.06691 0.07377 0.08114 Eigenvalues --- 0.09100 0.09587 0.10014 0.10477 0.11787 Eigenvalues --- 0.12197 0.13471 0.15217 0.16475 0.22113 Eigenvalues --- 0.27153 0.29763 0.30963 0.33050 0.33331 Eigenvalues --- 0.35179 0.36080 0.39188 0.39664 0.39901 Eigenvalues --- 0.40141 0.40292 0.40591 0.40723 0.40963 Eigenvalues --- 0.42629 0.44772 0.45981 0.48824 0.52421 Eigenvalues --- 0.67435 0.95621 0.97034 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D74 1 0.61499 0.52878 -0.15094 -0.15046 0.13270 D81 D4 D30 D69 D29 1 -0.12238 0.11789 -0.11325 0.11297 -0.11268 RFO step: Lambda0=2.984738077D-05 Lambda=-2.43006156D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08324878 RMS(Int)= 0.00730267 Iteration 2 RMS(Cart)= 0.00680695 RMS(Int)= 0.00104025 Iteration 3 RMS(Cart)= 0.00005904 RMS(Int)= 0.00103847 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00103847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63072 0.00144 0.00000 0.02254 0.02349 2.65421 R2 2.64069 0.00120 0.00000 -0.00489 -0.00302 2.63767 R3 2.07802 0.00001 0.00000 -0.00089 -0.00089 2.07713 R4 2.79503 0.00935 0.00000 0.05220 0.05161 2.84664 R5 2.08430 0.00023 0.00000 -0.00093 -0.00093 2.08337 R6 4.12696 0.00145 0.00000 -0.13096 -0.13183 3.99514 R7 2.62588 0.00553 0.00000 0.01349 0.01432 2.64020 R8 2.81578 -0.00064 0.00000 -0.00156 -0.00139 2.81439 R9 2.08215 0.00043 0.00000 0.00341 0.00341 2.08555 R10 4.08374 0.00243 0.00000 0.10041 0.10043 4.18418 R11 2.07730 0.00023 0.00000 0.00125 0.00125 2.07855 R12 2.12606 0.00019 0.00000 -0.00255 -0.00255 2.12351 R13 2.12771 0.00025 0.00000 0.00103 0.00103 2.12875 R14 2.87823 -0.00027 0.00000 -0.00909 -0.00956 2.86866 R15 2.12254 -0.00012 0.00000 0.00305 0.00305 2.12559 R16 2.12910 -0.00029 0.00000 -0.00092 -0.00092 2.12817 R17 2.06464 0.00035 0.00000 -0.00270 -0.00270 2.06194 R18 2.66264 0.00097 0.00000 0.00827 0.00742 2.67006 R19 2.81662 -0.00030 0.00000 -0.00609 -0.00591 2.81070 R20 2.06398 0.00014 0.00000 0.00151 0.00151 2.06549 R21 2.80860 0.00006 0.00000 0.00789 0.00801 2.81661 R22 2.30588 0.00161 0.00000 0.00070 0.00070 2.30658 R23 2.65749 0.00248 0.00000 0.00995 0.00952 2.66701 R24 2.30872 -0.00431 0.00000 -0.00643 -0.00643 2.30229 R25 2.67321 -0.00384 0.00000 -0.02895 -0.02938 2.64384 A1 2.06117 -0.00031 0.00000 -0.00807 -0.00922 2.05196 A2 2.10748 0.00018 0.00000 0.00169 0.00217 2.10965 A3 2.10115 0.00014 0.00000 0.00536 0.00594 2.10710 A4 2.10463 -0.00021 0.00000 -0.02717 -0.03124 2.07339 A5 2.10329 -0.00030 0.00000 -0.01009 -0.00956 2.09373 A6 1.58467 0.00061 0.00000 0.05037 0.05145 1.63612 A7 2.01209 0.00057 0.00000 0.01073 0.01138 2.02347 A8 1.73834 -0.00058 0.00000 0.04441 0.04474 1.78308 A9 1.72586 -0.00028 0.00000 -0.02682 -0.02711 1.69874 A10 2.08485 -0.00003 0.00000 0.01602 0.01320 2.09805 A11 2.08870 0.00088 0.00000 0.01973 0.02078 2.10949 A12 1.63402 -0.00036 0.00000 -0.01314 -0.01281 1.62122 A13 2.04212 -0.00103 0.00000 -0.02324 -0.02216 2.01997 A14 1.74108 0.00017 0.00000 -0.04624 -0.04547 1.69562 A15 1.68211 0.00074 0.00000 0.02855 0.02748 1.70959 A16 2.06050 0.00010 0.00000 0.00822 0.00696 2.06746 A17 2.10124 -0.00028 0.00000 -0.00068 -0.00016 2.10107 A18 2.10932 0.00016 0.00000 -0.00817 -0.00746 2.10186 A19 1.91378 0.00117 0.00000 0.01707 0.01897 1.93275 A20 1.87846 0.00067 0.00000 -0.00820 -0.00686 1.87160 A21 1.99003 -0.00143 0.00000 -0.01561 -0.02112 1.96891 A22 1.85560 -0.00059 0.00000 -0.00163 -0.00240 1.85320 A23 1.91517 -0.00017 0.00000 0.01047 0.01287 1.92804 A24 1.90568 0.00040 0.00000 -0.00173 -0.00106 1.90461 A25 1.96807 0.00171 0.00000 0.02799 0.02297 1.99104 A26 1.93462 -0.00085 0.00000 -0.02244 -0.02097 1.91365 A27 1.87022 -0.00049 0.00000 0.00952 0.01102 1.88124 A28 1.92263 -0.00046 0.00000 -0.00253 0.00005 1.92267 A29 1.90669 -0.00039 0.00000 -0.00735 -0.00716 1.89953 A30 1.85735 0.00042 0.00000 -0.00674 -0.00749 1.84987 A31 1.53939 0.00005 0.00000 0.01381 0.01447 1.55386 A32 1.87981 0.00027 0.00000 -0.01866 -0.02015 1.85967 A33 1.79250 -0.00054 0.00000 -0.04844 -0.04798 1.74452 A34 2.19736 -0.00005 0.00000 0.02798 0.02827 2.22563 A35 2.09717 -0.00026 0.00000 -0.01379 -0.01468 2.08248 A36 1.85859 0.00038 0.00000 0.01105 0.01033 1.86892 A37 1.86121 0.00027 0.00000 0.03041 0.02856 1.88978 A38 1.60245 -0.00080 0.00000 0.00399 0.00469 1.60713 A39 1.69528 0.00070 0.00000 0.00154 0.00230 1.69758 A40 2.18955 0.00077 0.00000 -0.00385 -0.00388 2.18567 A41 1.87745 -0.00109 0.00000 -0.01937 -0.01932 1.85814 A42 2.10663 0.00032 0.00000 0.00599 0.00554 2.11217 A43 2.35325 -0.00030 0.00000 -0.00039 -0.00041 2.35284 A44 1.90849 -0.00093 0.00000 -0.00730 -0.00775 1.90074 A45 2.02144 0.00123 0.00000 0.00784 0.00783 2.02927 A46 2.34979 0.00125 0.00000 0.00732 0.00752 2.35731 A47 1.89609 0.00154 0.00000 0.01513 0.01472 1.91081 A48 2.03730 -0.00279 0.00000 -0.02244 -0.02224 2.01506 A49 1.88370 0.00009 0.00000 0.00090 -0.00037 1.88333 D1 -0.57929 0.00023 0.00000 -0.06783 -0.06700 -0.64629 D2 2.95421 -0.00011 0.00000 0.00870 0.00804 2.96225 D3 1.19485 -0.00012 0.00000 0.01095 0.01022 1.20507 D4 2.73666 0.00021 0.00000 -0.06177 -0.06058 2.67608 D5 -0.01302 -0.00012 0.00000 0.01477 0.01446 0.00144 D6 -1.77239 -0.00013 0.00000 0.01701 0.01665 -1.75574 D7 0.03212 -0.00017 0.00000 -0.00734 -0.00683 0.02529 D8 -2.94423 -0.00004 0.00000 -0.00231 -0.00163 -2.94586 D9 3.00002 -0.00015 0.00000 -0.01376 -0.01363 2.98639 D10 0.02366 -0.00002 0.00000 -0.00873 -0.00843 0.01523 D11 2.62692 0.00021 0.00000 0.19344 0.19222 2.81914 D12 -1.64483 0.00048 0.00000 0.19592 0.19545 -1.44938 D13 0.47182 0.00056 0.00000 0.17784 0.17623 0.64805 D14 -0.88716 0.00035 0.00000 0.11678 0.11612 -0.77103 D15 1.12427 0.00062 0.00000 0.11926 0.11936 1.24363 D16 -3.04226 0.00070 0.00000 0.10117 0.10014 -2.94213 D17 0.93954 -0.00011 0.00000 0.11290 0.11287 1.05242 D18 2.95098 0.00017 0.00000 0.11538 0.11611 3.06708 D19 -1.21556 0.00024 0.00000 0.09730 0.09688 -1.11867 D20 -1.15752 -0.00026 0.00000 0.07095 0.07065 -1.08687 D21 1.07584 0.00032 0.00000 0.07673 0.07672 1.15256 D22 -3.09115 0.00059 0.00000 0.08363 0.08340 -3.00775 D23 0.95832 -0.00041 0.00000 0.05887 0.05836 1.01669 D24 -3.09150 0.00016 0.00000 0.06465 0.06443 -3.02707 D25 -0.97530 0.00043 0.00000 0.07156 0.07111 -0.90419 D26 3.01262 -0.00004 0.00000 0.07457 0.07419 3.08681 D27 -1.03721 0.00053 0.00000 0.08035 0.08026 -0.95695 D28 1.07899 0.00080 0.00000 0.08726 0.08694 1.16593 D29 0.59686 0.00050 0.00000 -0.02737 -0.02704 0.56982 D30 -2.71077 0.00033 0.00000 -0.03168 -0.03152 -2.74229 D31 -2.94252 -0.00025 0.00000 0.00258 0.00351 -2.93901 D32 0.03304 -0.00043 0.00000 -0.00173 -0.00097 0.03207 D33 -1.20679 0.00053 0.00000 0.03116 0.03130 -1.17549 D34 1.76876 0.00036 0.00000 0.02686 0.02683 1.79559 D35 -0.65332 -0.00008 0.00000 0.13614 0.13744 -0.51589 D36 -2.81810 -0.00008 0.00000 0.13581 0.13662 -2.68148 D37 1.44527 0.00014 0.00000 0.15021 0.15033 1.59560 D38 2.87565 0.00024 0.00000 0.09764 0.09923 2.97488 D39 0.71087 0.00023 0.00000 0.09730 0.09841 0.80928 D40 -1.30895 0.00046 0.00000 0.11171 0.11213 -1.19682 D41 1.08904 -0.00041 0.00000 0.09711 0.09808 1.18712 D42 -1.07574 -0.00042 0.00000 0.09678 0.09726 -0.97847 D43 -3.09555 -0.00019 0.00000 0.11118 0.11098 -2.98457 D44 -1.30073 -0.00023 0.00000 0.03110 0.03032 -1.27041 D45 0.92083 -0.00021 0.00000 0.06243 0.06164 0.98246 D46 2.87859 0.00008 0.00000 0.04662 0.04643 2.92502 D47 2.87553 -0.00014 0.00000 0.02586 0.02651 2.90204 D48 -1.18609 -0.00012 0.00000 0.05719 0.05782 -1.12827 D49 0.77167 0.00017 0.00000 0.04137 0.04262 0.81429 D50 0.80086 0.00071 0.00000 0.05292 0.05306 0.85392 D51 3.02242 0.00072 0.00000 0.08425 0.08438 3.10680 D52 -1.30300 0.00101 0.00000 0.06844 0.06918 -1.23383 D53 0.12248 -0.00008 0.00000 -0.19836 -0.19824 -0.07576 D54 2.29385 -0.00030 0.00000 -0.20915 -0.20887 2.08498 D55 -1.95503 -0.00029 0.00000 -0.22306 -0.22202 -2.17705 D56 -2.03186 -0.00046 0.00000 -0.21753 -0.21757 -2.24943 D57 0.13951 -0.00068 0.00000 -0.22832 -0.22820 -0.08869 D58 2.17381 -0.00066 0.00000 -0.24223 -0.24135 1.93247 D59 2.22396 0.00012 0.00000 -0.22050 -0.22136 2.00260 D60 -1.88785 -0.00010 0.00000 -0.23128 -0.23199 -2.11984 D61 0.14645 -0.00008 0.00000 -0.24519 -0.24514 -0.09869 D62 0.13771 -0.00058 0.00000 -0.07924 -0.07944 0.05828 D63 -1.68923 -0.00012 0.00000 -0.10739 -0.10716 -1.79639 D64 1.94117 -0.00011 0.00000 -0.07288 -0.07338 1.86779 D65 1.90007 -0.00033 0.00000 -0.06291 -0.06360 1.83648 D66 0.07313 0.00013 0.00000 -0.09106 -0.09132 -0.01819 D67 -2.57966 0.00014 0.00000 -0.05655 -0.05754 -2.63720 D68 -1.77492 -0.00025 0.00000 -0.02125 -0.02135 -1.79628 D69 2.68132 0.00021 0.00000 -0.04940 -0.04908 2.63224 D70 0.02853 0.00022 0.00000 -0.01489 -0.01529 0.01324 D71 1.13909 0.00006 0.00000 0.12698 0.12811 1.26721 D72 -1.99694 -0.00038 0.00000 0.09134 0.09238 -1.90457 D73 -0.52558 0.00041 0.00000 0.14372 0.14308 -0.38250 D74 2.62157 -0.00004 0.00000 0.10808 0.10734 2.72891 D75 3.11253 0.00027 0.00000 0.09018 0.08999 -3.08066 D76 -0.02351 -0.00017 0.00000 0.05455 0.05426 0.03075 D77 -1.24414 0.00018 0.00000 -0.00708 -0.00827 -1.25241 D78 1.89551 0.00007 0.00000 -0.00064 -0.00232 1.89320 D79 3.11886 -0.00010 0.00000 -0.03564 -0.03500 3.08385 D80 -0.02468 -0.00022 0.00000 -0.02920 -0.02905 -0.05373 D81 0.43828 -0.00027 0.00000 -0.00028 -0.00022 0.43806 D82 -2.70525 -0.00039 0.00000 0.00617 0.00573 -2.69952 D83 0.00811 0.00004 0.00000 -0.07315 -0.07256 -0.06445 D84 -3.12911 -0.00031 0.00000 -0.10121 -0.10082 3.05326 D85 0.00970 0.00012 0.00000 0.06357 0.06342 0.07313 D86 -3.13344 0.00003 0.00000 0.06873 0.06811 -3.06533 Item Value Threshold Converged? Maximum Force 0.009347 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.352999 0.001800 NO RMS Displacement 0.085384 0.001200 NO Predicted change in Energy=-2.443972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.188338 2.753783 -0.010492 2 6 0 -1.180487 2.938170 -0.971217 3 6 0 -1.538359 4.883740 0.883636 4 6 0 -2.355507 3.752451 0.950218 5 1 0 -2.704423 1.788253 0.087402 6 1 0 -2.996661 3.579207 1.826993 7 6 0 -0.927327 4.325720 -1.500158 8 1 0 0.085537 4.388961 -1.982691 9 1 0 -1.677562 4.512640 -2.319413 10 6 0 -1.076005 5.397591 -0.435542 11 1 0 -0.106335 5.952795 -0.306319 12 1 0 -1.825316 6.160161 -0.789523 13 1 0 -1.499561 5.604092 1.718848 14 1 0 -0.899077 2.108308 -1.640232 15 6 0 0.285697 3.733580 1.386135 16 1 0 -0.071066 3.652473 2.414100 17 6 0 0.387727 2.701363 0.426707 18 1 0 0.129885 1.653178 0.598450 19 6 0 1.326009 4.743308 1.053815 20 6 0 1.508098 3.077902 -0.481329 21 8 0 2.062167 2.553059 -1.430987 22 8 0 1.711016 5.782249 1.565879 23 8 0 2.006669 4.331865 -0.112049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404548 0.000000 3 C 2.399720 2.711788 0.000000 4 C 1.395797 2.394920 1.397133 0.000000 5 H 1.099170 2.182972 3.402313 2.173538 0.000000 6 H 2.170498 3.396968 2.172182 1.099921 2.513781 7 C 2.506041 1.506375 2.523335 2.893559 3.480971 8 H 3.425475 2.175015 3.331317 3.868565 4.339682 9 H 2.947132 2.131589 3.227478 3.424614 3.777497 10 C 2.899599 2.519249 1.489310 2.502787 3.994062 11 H 3.828306 3.268617 2.146990 3.388093 4.924275 12 H 3.513131 3.290903 2.123925 3.017428 4.544822 13 H 3.404305 3.800710 1.103626 2.179910 4.321335 14 H 2.175978 1.102471 3.805471 3.396296 2.519212 15 C 3.005232 2.887816 2.214171 2.677002 3.796290 16 H 3.342025 3.633375 2.451792 2.715072 3.977865 17 C 2.613427 2.114135 2.946415 2.983988 3.241957 18 H 2.637480 2.414982 3.647040 3.272287 2.883178 19 C 4.176314 3.693481 2.872853 3.813934 5.090254 20 C 3.740371 2.736422 3.795402 4.175139 4.442069 21 O 4.486077 3.297651 4.873740 5.159896 5.060712 22 O 5.182810 4.783976 3.439652 4.586472 6.134655 23 O 4.483162 3.583088 3.723328 4.526888 5.357623 6 7 8 9 10 6 H 0.000000 7 C 3.988654 0.000000 8 H 4.966823 1.123712 0.000000 9 H 4.450168 1.126485 1.799221 0.000000 10 C 3.480589 1.518032 2.181785 2.166559 0.000000 11 H 4.305685 2.178681 2.300568 2.931782 1.124816 12 H 3.857399 2.162536 2.865686 2.253158 1.126181 13 H 2.520548 3.510511 4.206004 4.186944 2.205320 14 H 4.311038 2.222012 2.507612 2.616895 3.507415 15 C 3.315427 3.186338 3.437816 4.265256 2.818097 16 H 2.984823 4.062987 4.460797 5.072165 3.489383 17 C 3.766363 2.842660 2.957111 3.884240 3.186790 18 H 3.872233 3.558699 3.761485 4.467361 4.067424 19 C 4.542952 3.431426 3.299197 4.522533 2.901024 20 C 5.086502 2.919992 2.448804 3.947841 3.472843 21 O 6.104027 3.476232 2.753540 4.314491 4.350908 22 O 5.204209 4.299176 4.144367 5.309412 3.452699 23 O 5.418458 3.245800 2.682035 4.298685 3.277697 11 12 13 14 15 11 H 0.000000 12 H 1.797604 0.000000 13 H 2.482736 2.589836 0.000000 14 H 4.145822 4.242539 4.885131 0.000000 15 C 2.818334 3.883060 2.607041 3.633744 0.000000 16 H 3.562780 4.430473 2.516504 4.416747 1.091132 17 C 3.369457 4.282530 3.695582 2.505955 1.412935 18 H 4.400127 5.105113 4.418157 2.505514 2.229977 19 C 2.316124 3.916148 3.027717 4.376313 1.487360 20 C 3.301822 4.550489 4.502047 2.842122 2.326285 21 O 4.186345 5.341834 5.649440 3.001758 3.533505 22 O 2.614761 4.265721 3.219153 5.530784 2.502176 23 O 2.670195 4.299505 4.155045 3.965212 2.358865 16 17 18 19 20 16 H 0.000000 17 C 2.250518 0.000000 18 H 2.708163 1.093009 0.000000 19 C 2.234304 2.333063 3.344694 0.000000 20 C 3.347745 1.490484 2.257262 2.272312 0.000000 21 O 4.532559 2.505349 2.943147 3.393134 1.218320 22 O 2.903660 3.541281 4.526049 1.220589 3.397901 23 O 3.340656 2.360036 3.347012 1.411318 1.399058 21 22 23 21 O 0.000000 22 O 4.419523 0.000000 23 O 2.215137 2.237513 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 2.286220 -0.773297 -0.625195 2 6 0 1.281305 -1.357804 0.163001 3 6 0 1.438831 1.348840 0.107691 4 6 0 2.350481 0.620567 -0.660743 5 1 0 2.883031 -1.380941 -1.320005 6 1 0 2.990487 1.129377 -1.396494 7 6 0 0.916296 -0.708371 1.472264 8 1 0 -0.090532 -1.061714 1.824651 9 1 0 1.660098 -1.063848 2.239964 10 6 0 0.954119 0.807821 1.407843 11 1 0 -0.062227 1.231114 1.638224 12 1 0 1.639450 1.189088 2.216076 13 1 0 1.324203 2.437716 -0.030877 14 1 0 1.083943 -2.440005 0.089993 15 6 0 -0.285499 0.700530 -1.120695 16 1 0 0.060824 1.357367 -1.920192 17 6 0 -0.281968 -0.712319 -1.105499 18 1 0 0.063676 -1.350794 -1.922537 19 6 0 -1.404654 1.144032 -0.247177 20 6 0 -1.416561 -1.128205 -0.232985 21 8 0 -1.907738 -2.194268 0.093448 22 8 0 -1.886875 2.225000 0.050829 23 8 0 -2.028433 0.007002 0.309495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2233124 0.8857304 0.6799847 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1704334172 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.491260153129E-01 A.U. after 15 cycles Convg = 0.8444D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005320010 0.004149096 -0.001114749 2 6 -0.002325197 0.006727369 -0.000627212 3 6 0.003734537 -0.005223464 0.000015560 4 6 0.001862475 0.001391486 -0.000464253 5 1 0.000174542 0.000267367 -0.000206200 6 1 -0.000449451 0.000275408 -0.000557397 7 6 -0.002807939 -0.011340664 0.003514960 8 1 -0.000120907 -0.000918781 0.001423191 9 1 0.000255880 -0.000903352 0.000434369 10 6 -0.000986527 0.002992187 0.000957373 11 1 -0.000587661 0.001003148 -0.001272601 12 1 -0.000517025 0.000153493 0.000555281 13 1 -0.000476859 -0.001489351 -0.000769991 14 1 -0.000028496 0.000809968 -0.000614556 15 6 -0.003671508 0.004976664 -0.000296254 16 1 -0.001273684 -0.001937895 -0.000448216 17 6 -0.001508907 0.002155041 -0.000447973 18 1 0.000858522 -0.000448687 -0.000295379 19 6 0.000318758 -0.001762425 0.002506959 20 6 -0.002681998 -0.003984277 0.000178989 21 8 0.001518310 -0.005231607 -0.006137495 22 8 -0.000337634 0.000559696 -0.001166970 23 8 0.003730758 0.007779580 0.004832562 ------------------------------------------------------------------- Cartesian Forces: Max 0.011340664 RMS 0.002869817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011256227 RMS 0.001699823 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 28 29 30 31 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07863 0.00183 0.00225 0.00474 0.00768 Eigenvalues --- 0.01023 0.01081 0.01438 0.01792 0.02074 Eigenvalues --- 0.02285 0.02669 0.02854 0.02939 0.03109 Eigenvalues --- 0.03312 0.03569 0.03640 0.03788 0.03841 Eigenvalues --- 0.03891 0.04165 0.04282 0.04577 0.05972 Eigenvalues --- 0.06200 0.06577 0.06670 0.07377 0.08113 Eigenvalues --- 0.09119 0.09590 0.10005 0.10445 0.11810 Eigenvalues --- 0.12313 0.13326 0.15219 0.16259 0.22074 Eigenvalues --- 0.27164 0.29639 0.30959 0.33130 0.33231 Eigenvalues --- 0.35160 0.36073 0.39083 0.39637 0.39901 Eigenvalues --- 0.40138 0.40286 0.40584 0.40721 0.40935 Eigenvalues --- 0.42606 0.44740 0.45970 0.48613 0.52356 Eigenvalues --- 0.67310 0.95764 0.97025 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D74 1 -0.59692 -0.54753 0.15148 0.14976 -0.12185 D4 D81 D69 R1 D1 1 -0.12117 0.11891 -0.11482 0.11253 -0.11119 RFO step: Lambda0=5.688423500D-05 Lambda=-2.33470209D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03414037 RMS(Int)= 0.00068662 Iteration 2 RMS(Cart)= 0.00081479 RMS(Int)= 0.00021001 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00021001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65421 -0.00601 0.00000 -0.01733 -0.01722 2.63699 R2 2.63767 -0.00293 0.00000 0.00198 0.00211 2.63978 R3 2.07713 -0.00034 0.00000 0.00055 0.00055 2.07768 R4 2.84664 -0.01126 0.00000 -0.02633 -0.02624 2.82039 R5 2.08337 -0.00024 0.00000 -0.00042 -0.00042 2.08294 R6 3.99514 -0.00084 0.00000 0.10297 0.10285 4.09799 R7 2.64020 -0.00439 0.00000 -0.00476 -0.00475 2.63545 R8 2.81439 -0.00080 0.00000 0.00055 0.00059 2.81498 R9 2.08555 -0.00157 0.00000 -0.00207 -0.00207 2.08348 R10 4.18418 -0.00330 0.00000 -0.07777 -0.07784 4.10634 R11 2.07855 -0.00023 0.00000 -0.00064 -0.00064 2.07791 R12 2.12351 -0.00077 0.00000 0.00018 0.00018 2.12369 R13 2.12875 -0.00064 0.00000 -0.00031 -0.00031 2.12844 R14 2.86866 0.00226 0.00000 0.00644 0.00661 2.87527 R15 2.12559 -0.00016 0.00000 -0.00124 -0.00124 2.12436 R16 2.12817 0.00027 0.00000 -0.00013 -0.00013 2.12804 R17 2.06194 0.00014 0.00000 0.00260 0.00260 2.06454 R18 2.67006 0.00118 0.00000 -0.00470 -0.00493 2.66513 R19 2.81070 0.00010 0.00000 0.00167 0.00177 2.81247 R20 2.06549 0.00018 0.00000 -0.00071 -0.00071 2.06477 R21 2.81661 0.00121 0.00000 -0.00443 -0.00449 2.81212 R22 2.30658 -0.00012 0.00000 0.00010 0.00010 2.30668 R23 2.66701 0.00039 0.00000 -0.00247 -0.00248 2.66452 R24 2.30229 0.00773 0.00000 0.00365 0.00365 2.30594 R25 2.64384 0.00864 0.00000 0.01844 0.01833 2.66216 A1 2.05196 0.00161 0.00000 0.00792 0.00795 2.05990 A2 2.10965 -0.00090 0.00000 -0.00121 -0.00124 2.10840 A3 2.10710 -0.00064 0.00000 -0.00520 -0.00525 2.10185 A4 2.07339 -0.00049 0.00000 0.01255 0.01163 2.08502 A5 2.09373 0.00068 0.00000 0.01126 0.01101 2.10473 A6 1.63612 -0.00099 0.00000 -0.02121 -0.02095 1.61517 A7 2.02347 -0.00037 0.00000 -0.00119 -0.00146 2.02201 A8 1.78308 0.00154 0.00000 -0.03223 -0.03224 1.75084 A9 1.69874 -0.00009 0.00000 0.00399 0.00401 1.70276 A10 2.09805 -0.00063 0.00000 -0.00629 -0.00680 2.09124 A11 2.10949 -0.00048 0.00000 -0.00853 -0.00858 2.10091 A12 1.62122 -0.00056 0.00000 -0.00195 -0.00182 1.61939 A13 2.01997 0.00085 0.00000 0.00269 0.00255 2.02252 A14 1.69562 0.00185 0.00000 0.04013 0.04011 1.73573 A15 1.70959 -0.00057 0.00000 -0.00347 -0.00362 1.70597 A16 2.06746 -0.00016 0.00000 -0.00376 -0.00382 2.06364 A17 2.10107 0.00002 0.00000 -0.00069 -0.00068 2.10039 A18 2.10186 0.00017 0.00000 0.00451 0.00455 2.10641 A19 1.93275 -0.00106 0.00000 -0.00772 -0.00763 1.92512 A20 1.87160 -0.00160 0.00000 -0.00021 -0.00017 1.87143 A21 1.96891 0.00262 0.00000 0.01189 0.01166 1.98057 A22 1.85320 0.00082 0.00000 0.00264 0.00259 1.85579 A23 1.92804 -0.00073 0.00000 -0.00618 -0.00600 1.92204 A24 1.90461 -0.00016 0.00000 -0.00066 -0.00071 1.90390 A25 1.99104 -0.00336 0.00000 -0.00830 -0.00860 1.98244 A26 1.91365 0.00180 0.00000 0.00940 0.00949 1.92314 A27 1.88124 0.00053 0.00000 -0.00592 -0.00583 1.87541 A28 1.92267 0.00062 0.00000 -0.00315 -0.00294 1.91973 A29 1.89953 0.00141 0.00000 0.00547 0.00540 1.90494 A30 1.84987 -0.00084 0.00000 0.00325 0.00322 1.85309 A31 1.55386 -0.00021 0.00000 0.00970 0.01002 1.56388 A32 1.85967 -0.00033 0.00000 0.01270 0.01224 1.87191 A33 1.74452 0.00107 0.00000 -0.00088 -0.00063 1.74389 A34 2.22563 -0.00074 0.00000 -0.02472 -0.02455 2.20108 A35 2.08248 0.00015 0.00000 0.01601 0.01580 2.09828 A36 1.86892 0.00039 0.00000 -0.00151 -0.00168 1.86724 A37 1.88978 -0.00076 0.00000 -0.01020 -0.01094 1.87884 A38 1.60713 -0.00026 0.00000 -0.03949 -0.03917 1.56796 A39 1.69758 0.00089 0.00000 0.03378 0.03402 1.73161 A40 2.18567 -0.00001 0.00000 0.01140 0.01109 2.19676 A41 1.85814 0.00141 0.00000 0.00895 0.00877 1.86691 A42 2.11217 -0.00137 0.00000 -0.00930 -0.00902 2.10316 A43 2.35284 0.00024 0.00000 0.00004 0.00005 2.35289 A44 1.90074 0.00110 0.00000 0.00246 0.00217 1.90291 A45 2.02927 -0.00133 0.00000 -0.00190 -0.00189 2.02738 A46 2.35731 -0.00197 0.00000 -0.00312 -0.00290 2.35442 A47 1.91081 -0.00229 0.00000 -0.00643 -0.00688 1.90393 A48 2.01506 0.00426 0.00000 0.00956 0.00978 2.02484 A49 1.88333 -0.00057 0.00000 0.00090 0.00030 1.88363 D1 -0.64629 -0.00033 0.00000 0.04088 0.04099 -0.60529 D2 2.96225 0.00018 0.00000 -0.01237 -0.01265 2.94960 D3 1.20507 0.00076 0.00000 -0.00630 -0.00650 1.19857 D4 2.67608 -0.00068 0.00000 0.03205 0.03227 2.70835 D5 0.00144 -0.00017 0.00000 -0.02120 -0.02138 -0.01994 D6 -1.75574 0.00041 0.00000 -0.01513 -0.01523 -1.77097 D7 0.02529 -0.00027 0.00000 -0.02655 -0.02650 -0.00120 D8 -2.94586 -0.00055 0.00000 -0.02740 -0.02725 -2.97311 D9 2.98639 0.00005 0.00000 -0.01730 -0.01737 2.96901 D10 0.01523 -0.00023 0.00000 -0.01815 -0.01813 -0.00290 D11 2.81914 0.00005 0.00000 -0.05926 -0.05939 2.75975 D12 -1.44938 -0.00043 0.00000 -0.06028 -0.06038 -1.50976 D13 0.64805 -0.00012 0.00000 -0.05407 -0.05427 0.59378 D14 -0.77103 -0.00017 0.00000 -0.00502 -0.00513 -0.77616 D15 1.24363 -0.00065 0.00000 -0.00604 -0.00612 1.23752 D16 -2.94213 -0.00034 0.00000 0.00018 -0.00001 -2.94214 D17 1.05242 0.00046 0.00000 -0.01876 -0.01870 1.03372 D18 3.06708 -0.00002 0.00000 -0.01979 -0.01969 3.04740 D19 -1.11867 0.00028 0.00000 -0.01357 -0.01358 -1.13226 D20 -1.08687 0.00083 0.00000 0.04223 0.04159 -1.04528 D21 1.15256 0.00047 0.00000 0.03384 0.03398 1.18654 D22 -3.00775 -0.00086 0.00000 0.02169 0.02144 -2.98630 D23 1.01669 0.00035 0.00000 0.04265 0.04229 1.05898 D24 -3.02707 -0.00001 0.00000 0.03426 0.03468 -2.99239 D25 -0.90419 -0.00134 0.00000 0.02211 0.02214 -0.88205 D26 3.08681 0.00033 0.00000 0.03414 0.03370 3.12051 D27 -0.95695 -0.00002 0.00000 0.02576 0.02609 -0.93086 D28 1.16593 -0.00135 0.00000 0.01361 0.01355 1.17948 D29 0.56982 0.00070 0.00000 0.02497 0.02502 0.59484 D30 -2.74229 0.00096 0.00000 0.02529 0.02524 -2.71705 D31 -2.93901 0.00006 0.00000 -0.01301 -0.01279 -2.95180 D32 0.03207 0.00032 0.00000 -0.01269 -0.01257 0.01950 D33 -1.17549 -0.00104 0.00000 -0.01973 -0.01956 -1.19505 D34 1.79559 -0.00077 0.00000 -0.01941 -0.01934 1.77625 D35 -0.51589 -0.00060 0.00000 -0.03895 -0.03877 -0.55466 D36 -2.68148 -0.00036 0.00000 -0.03606 -0.03596 -2.71744 D37 1.59560 -0.00059 0.00000 -0.04157 -0.04151 1.55409 D38 2.97488 0.00026 0.00000 -0.00068 -0.00045 2.97443 D39 0.80928 0.00050 0.00000 0.00222 0.00236 0.81165 D40 -1.19682 0.00028 0.00000 -0.00330 -0.00319 -1.20000 D41 1.18712 -0.00026 0.00000 -0.01829 -0.01824 1.16889 D42 -0.97847 -0.00002 0.00000 -0.01539 -0.01542 -0.99390 D43 -2.98457 -0.00025 0.00000 -0.02091 -0.02097 -3.00555 D44 -1.27041 0.00108 0.00000 0.06468 0.06460 -1.20582 D45 0.98246 0.00014 0.00000 0.04469 0.04492 1.02738 D46 2.92502 0.00088 0.00000 0.04658 0.04659 2.97162 D47 2.90204 0.00157 0.00000 0.06604 0.06609 2.96813 D48 -1.12827 0.00063 0.00000 0.04606 0.04641 -1.08186 D49 0.81429 0.00137 0.00000 0.04794 0.04809 0.86238 D50 0.85392 0.00040 0.00000 0.05509 0.05499 0.90891 D51 3.10680 -0.00055 0.00000 0.03511 0.03531 -3.14108 D52 -1.23383 0.00019 0.00000 0.03699 0.03698 -1.19684 D53 -0.07576 0.00026 0.00000 0.05094 0.05091 -0.02485 D54 2.08498 0.00063 0.00000 0.05476 0.05480 2.13978 D55 -2.17705 0.00078 0.00000 0.06004 0.06013 -2.11692 D56 -2.24943 0.00027 0.00000 0.05700 0.05693 -2.19250 D57 -0.08869 0.00065 0.00000 0.06081 0.06082 -0.02787 D58 1.93247 0.00079 0.00000 0.06610 0.06615 1.99862 D59 2.00260 -0.00021 0.00000 0.05773 0.05763 2.06023 D60 -2.11984 0.00016 0.00000 0.06154 0.06152 -2.05832 D61 -0.09869 0.00031 0.00000 0.06683 0.06685 -0.03184 D62 0.05828 -0.00037 0.00000 -0.04900 -0.04899 0.00929 D63 -1.79639 0.00062 0.00000 0.00622 0.00654 -1.78985 D64 1.86779 0.00092 0.00000 -0.01137 -0.01147 1.85632 D65 1.83648 -0.00127 0.00000 -0.03670 -0.03704 1.79944 D66 -0.01819 -0.00028 0.00000 0.01852 0.01849 0.00030 D67 -2.63720 0.00001 0.00000 0.00093 0.00049 -2.63671 D68 -1.79628 -0.00159 0.00000 -0.05258 -0.05260 -1.84888 D69 2.63224 -0.00060 0.00000 0.00264 0.00293 2.63518 D70 0.01324 -0.00031 0.00000 -0.01495 -0.01508 -0.00184 D71 1.26721 -0.00039 0.00000 -0.05807 -0.05771 1.20950 D72 -1.90457 -0.00013 0.00000 -0.03163 -0.03135 -1.93591 D73 -0.38250 -0.00080 0.00000 -0.07242 -0.07266 -0.45516 D74 2.72891 -0.00054 0.00000 -0.04598 -0.04630 2.68261 D75 -3.08066 -0.00021 0.00000 -0.04504 -0.04514 -3.12580 D76 0.03075 0.00005 0.00000 -0.01859 -0.01877 0.01197 D77 -1.25241 0.00015 0.00000 0.05233 0.05215 -1.20026 D78 1.89320 0.00055 0.00000 0.04867 0.04841 1.94160 D79 3.08385 0.00028 0.00000 0.04857 0.04860 3.13245 D80 -0.05373 0.00068 0.00000 0.04491 0.04485 -0.00888 D81 0.43806 0.00012 0.00000 0.02468 0.02484 0.46290 D82 -2.69952 0.00051 0.00000 0.02101 0.02109 -2.67843 D83 -0.06445 0.00039 0.00000 0.04683 0.04694 -0.01752 D84 3.05326 0.00062 0.00000 0.06777 0.06779 3.12105 D85 0.07313 -0.00071 0.00000 -0.05685 -0.05675 0.01638 D86 -3.06533 -0.00039 0.00000 -0.05969 -0.05968 -3.12501 Item Value Threshold Converged? Maximum Force 0.011256 0.000450 NO RMS Force 0.001700 0.000300 NO Maximum Displacement 0.148597 0.001800 NO RMS Displacement 0.034110 0.001200 NO Predicted change in Energy=-1.325605D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.192893 2.763117 0.000051 2 6 0 -1.228560 2.935565 -0.993713 3 6 0 -1.497024 4.881326 0.876829 4 6 0 -2.330474 3.766416 0.962248 5 1 0 -2.711111 1.800992 0.120805 6 1 0 -2.960967 3.603637 1.848284 7 6 0 -0.947170 4.305967 -1.513652 8 1 0 0.074030 4.343507 -1.981286 9 1 0 -1.682738 4.505621 -2.342913 10 6 0 -1.079962 5.393848 -0.458222 11 1 0 -0.115238 5.964276 -0.370721 12 1 0 -1.855828 6.138926 -0.791415 13 1 0 -1.446977 5.604866 1.707225 14 1 0 -0.957195 2.102585 -1.662633 15 6 0 0.273489 3.728793 1.385552 16 1 0 -0.108561 3.604580 2.401515 17 6 0 0.403731 2.712490 0.416435 18 1 0 0.138962 1.661107 0.551835 19 6 0 1.328027 4.739476 1.100077 20 6 0 1.536837 3.098229 -0.467730 21 8 0 2.080350 2.598072 -1.439041 22 8 0 1.675218 5.789776 1.616116 23 8 0 2.060833 4.331676 -0.033414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395437 0.000000 3 C 2.395784 2.712377 0.000000 4 C 1.396911 2.393807 1.394618 0.000000 5 H 1.099462 2.174250 3.396180 2.171590 0.000000 6 H 2.170801 3.394776 2.172405 1.099582 2.509211 7 C 2.494696 1.492487 2.519479 2.886992 3.472439 8 H 3.400334 2.157393 3.305493 3.844355 4.317427 9 H 2.964129 2.119362 3.246903 3.448199 3.800326 10 C 2.892987 2.520315 1.489624 2.496006 3.988048 11 H 3.834259 3.286442 2.153716 3.393326 4.930830 12 H 3.483693 3.270461 2.119749 2.988214 4.514568 13 H 3.397995 3.803675 1.102530 2.171510 4.310942 14 H 2.174343 1.102247 3.802852 3.397680 2.519490 15 C 2.989177 2.923399 2.172982 2.638413 3.771450 16 H 3.289305 3.637246 2.425403 2.652278 3.902285 17 C 2.630284 2.168560 2.920391 2.980695 3.258905 18 H 2.637506 2.425506 3.626553 3.270914 2.885874 19 C 4.184845 3.764863 2.837407 3.788201 5.090019 20 C 3.773858 2.819670 3.767173 4.177009 4.480430 21 O 4.512076 3.355757 4.834678 5.156218 5.101622 22 O 5.170552 4.836285 3.381560 4.535096 6.114428 23 O 4.533837 3.700191 3.713356 4.538110 5.403665 6 7 8 9 10 6 H 0.000000 7 C 3.981364 0.000000 8 H 4.942087 1.123806 0.000000 9 H 4.473654 1.126320 1.800914 0.000000 10 C 3.473184 1.521530 2.180514 2.168951 0.000000 11 H 4.312166 2.179081 2.292735 2.911060 1.124161 12 H 3.823223 2.169569 2.892003 2.259379 1.126112 13 H 2.513361 3.508703 4.184448 4.203278 2.206443 14 H 4.312168 2.208436 2.487308 2.600727 3.506864 15 C 3.269785 3.198206 3.428302 4.281558 2.829088 16 H 2.905561 4.064941 4.448404 5.079322 3.510441 17 C 3.763712 2.844176 2.918558 3.896495 3.186855 18 H 3.881206 3.527209 3.690012 4.448530 4.054546 19 C 4.499491 3.492282 3.350239 4.579692 2.941922 20 C 5.084250 2.953451 2.445685 3.982804 3.481034 21 O 6.101848 3.476830 2.714017 4.314691 4.331967 22 O 5.131016 4.344428 4.194854 5.347788 3.471405 23 O 5.411960 3.352588 2.782396 4.402087 3.342643 11 12 13 14 15 11 H 0.000000 12 H 1.799205 0.000000 13 H 2.494106 2.587582 0.000000 14 H 4.158196 4.225946 4.884854 0.000000 15 C 2.869318 3.883544 2.565760 3.667501 0.000000 16 H 3.640536 4.435161 2.504903 4.415141 1.092507 17 C 3.385713 4.278431 3.668391 2.558638 1.410327 18 H 4.408287 5.082753 4.404925 2.510046 2.233496 19 C 2.397164 3.958931 2.969541 4.450618 1.488297 20 C 3.309531 4.567362 4.462825 2.939268 2.329874 21 O 4.158515 5.333907 5.601949 3.085803 3.538587 22 O 2.680243 4.287936 3.128992 5.592421 2.503129 23 O 2.741249 4.379607 4.117714 4.090440 2.360410 16 17 18 19 20 16 H 0.000000 17 C 2.235802 0.000000 18 H 2.694378 1.092631 0.000000 19 C 2.246222 2.330314 3.345266 0.000000 20 C 3.346086 1.488110 2.249197 2.279324 0.000000 21 O 4.533681 2.503384 2.934362 3.405690 1.220249 22 O 2.928105 3.539152 4.531963 1.220642 3.406757 23 O 3.341231 2.360109 3.341863 1.410004 1.408756 21 22 23 21 O 0.000000 22 O 4.436788 0.000000 23 O 2.231938 2.235107 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 2.305778 -0.695519 -0.664867 2 6 0 1.370061 -1.350953 0.136434 3 6 0 1.370328 1.361419 0.131201 4 6 0 2.305166 0.701392 -0.665919 5 1 0 2.910730 -1.252613 -1.394589 6 1 0 2.912331 1.256597 -1.395424 7 6 0 0.976589 -0.751729 1.445490 8 1 0 -0.023651 -1.147645 1.770623 9 1 0 1.721843 -1.106179 2.212013 10 6 0 0.959141 0.769664 1.434938 11 1 0 -0.059706 1.144391 1.726944 12 1 0 1.670852 1.152613 2.219123 13 1 0 1.215957 2.447988 0.025803 14 1 0 1.209075 -2.436848 0.037118 15 6 0 -0.297449 0.708013 -1.099014 16 1 0 0.053644 1.355773 -1.905682 17 6 0 -0.287983 -0.702279 -1.101616 18 1 0 0.073134 -1.338524 -1.913177 19 6 0 -1.433811 1.133568 -0.237265 20 6 0 -1.416900 -1.145692 -0.239408 21 8 0 -1.868994 -2.227433 0.098902 22 8 0 -1.903065 2.209224 0.098491 23 8 0 -2.076658 -0.012148 0.274783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194151 0.8805787 0.6754909 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5066482495 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503775717883E-01 A.U. after 15 cycles Convg = 0.5564D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000978326 0.000539524 -0.000276914 2 6 -0.000425763 0.001606373 0.000005790 3 6 -0.000043749 -0.000505952 -0.000038996 4 6 0.000073716 0.000034063 -0.000062500 5 1 -0.000027160 0.000077132 -0.000064812 6 1 -0.000062176 0.000036428 -0.000059484 7 6 -0.000389291 -0.001983083 0.000612064 8 1 0.000141439 -0.000209047 0.000396093 9 1 0.000134937 -0.000185843 -0.000016912 10 6 0.000093410 0.000346841 0.000078481 11 1 -0.000069213 0.000173335 -0.000077801 12 1 -0.000157448 -0.000077696 0.000087532 13 1 0.000186572 -0.000150215 -0.000173078 14 1 -0.000047154 0.000097983 0.000132132 15 6 -0.000150532 0.000162018 0.000041063 16 1 -0.000214559 -0.000176419 -0.000082756 17 6 0.000020270 0.000196777 -0.000073098 18 1 0.000024643 -0.000003369 -0.000162405 19 6 -0.000012316 0.000011926 0.000033907 20 6 -0.000460663 0.000015431 -0.000028624 21 8 0.000245252 -0.000606187 -0.000664420 22 8 0.000032475 -0.000286633 -0.000284992 23 8 0.000128984 0.000886614 0.000679731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983083 RMS 0.000419779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002124018 RMS 0.000245888 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 17 18 19 28 29 30 31 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07863 0.00119 0.00420 0.00574 0.00754 Eigenvalues --- 0.01042 0.01087 0.01442 0.01790 0.02078 Eigenvalues --- 0.02306 0.02669 0.02864 0.02936 0.03134 Eigenvalues --- 0.03346 0.03575 0.03643 0.03787 0.03851 Eigenvalues --- 0.03939 0.04171 0.04281 0.04578 0.05974 Eigenvalues --- 0.06211 0.06588 0.06680 0.07381 0.08162 Eigenvalues --- 0.09126 0.09604 0.10006 0.10453 0.11817 Eigenvalues --- 0.12625 0.13416 0.15254 0.16332 0.22170 Eigenvalues --- 0.27243 0.29777 0.30978 0.33162 0.33291 Eigenvalues --- 0.35252 0.36066 0.39110 0.39663 0.39901 Eigenvalues --- 0.40139 0.40294 0.40591 0.40723 0.40956 Eigenvalues --- 0.42629 0.44771 0.46030 0.48702 0.52385 Eigenvalues --- 0.67261 0.95801 0.97043 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D74 1 -0.59882 -0.54421 0.15223 0.15081 -0.12740 D4 D81 D69 R1 D1 1 -0.12130 0.11738 -0.11517 0.11413 -0.11054 RFO step: Lambda0=2.813587332D-07 Lambda=-8.48513395D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00907178 RMS(Int)= 0.00004372 Iteration 2 RMS(Cart)= 0.00005063 RMS(Int)= 0.00001532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63699 -0.00093 0.00000 -0.00284 -0.00285 2.63415 R2 2.63978 -0.00035 0.00000 -0.00036 -0.00037 2.63941 R3 2.07768 -0.00006 0.00000 0.00004 0.00004 2.07772 R4 2.82039 -0.00212 0.00000 -0.00616 -0.00615 2.81424 R5 2.08294 -0.00017 0.00000 0.00006 0.00006 2.08300 R6 4.09799 -0.00043 0.00000 -0.00049 -0.00050 4.09749 R7 2.63545 -0.00044 0.00000 -0.00086 -0.00087 2.63458 R8 2.81498 -0.00023 0.00000 0.00024 0.00025 2.81523 R9 2.08348 -0.00022 0.00000 -0.00060 -0.00060 2.08288 R10 4.10634 -0.00031 0.00000 -0.00109 -0.00109 4.10525 R11 2.07791 -0.00002 0.00000 -0.00017 -0.00017 2.07774 R12 2.12369 -0.00004 0.00000 0.00029 0.00029 2.12398 R13 2.12844 -0.00011 0.00000 -0.00022 -0.00022 2.12822 R14 2.87527 0.00020 0.00000 0.00163 0.00165 2.87692 R15 2.12436 0.00002 0.00000 -0.00031 -0.00031 2.12405 R16 2.12804 0.00003 0.00000 0.00015 0.00015 2.12819 R17 2.06454 0.00002 0.00000 -0.00006 -0.00006 2.06448 R18 2.66513 -0.00017 0.00000 -0.00018 -0.00018 2.66495 R19 2.81247 -0.00002 0.00000 -0.00073 -0.00073 2.81174 R20 2.06477 -0.00002 0.00000 -0.00004 -0.00004 2.06474 R21 2.81212 0.00011 0.00000 0.00062 0.00062 2.81274 R22 2.30668 -0.00036 0.00000 -0.00020 -0.00020 2.30648 R23 2.66452 -0.00027 0.00000 -0.00063 -0.00064 2.66388 R24 2.30594 0.00089 0.00000 0.00069 0.00069 2.30663 R25 2.66216 0.00076 0.00000 0.00172 0.00171 2.66388 A1 2.05990 0.00024 0.00000 0.00133 0.00132 2.06122 A2 2.10840 -0.00012 0.00000 -0.00036 -0.00036 2.10804 A3 2.10185 -0.00011 0.00000 -0.00045 -0.00045 2.10140 A4 2.08502 0.00008 0.00000 0.00334 0.00334 2.08835 A5 2.10473 0.00001 0.00000 -0.00227 -0.00228 2.10246 A6 1.61517 0.00012 0.00000 0.00468 0.00470 1.61988 A7 2.02201 -0.00007 0.00000 0.00015 0.00016 2.02217 A8 1.75084 -0.00006 0.00000 -0.00732 -0.00735 1.74349 A9 1.70276 -0.00010 0.00000 -0.00066 -0.00065 1.70211 A10 2.09124 -0.00006 0.00000 -0.00115 -0.00116 2.09008 A11 2.10091 0.00003 0.00000 0.00207 0.00206 2.10297 A12 1.61939 0.00012 0.00000 -0.00236 -0.00235 1.61705 A13 2.02252 0.00004 0.00000 -0.00041 -0.00038 2.02215 A14 1.73573 -0.00011 0.00000 0.00547 0.00546 1.74119 A15 1.70597 -0.00004 0.00000 -0.00432 -0.00431 1.70165 A16 2.06364 -0.00018 0.00000 -0.00195 -0.00196 2.06168 A17 2.10039 0.00008 0.00000 0.00061 0.00061 2.10100 A18 2.10641 0.00010 0.00000 0.00145 0.00145 2.10787 A19 1.92512 -0.00024 0.00000 -0.00062 -0.00060 1.92453 A20 1.87143 -0.00025 0.00000 0.00068 0.00070 1.87213 A21 1.98057 0.00042 0.00000 0.00131 0.00124 1.98181 A22 1.85579 0.00016 0.00000 -0.00060 -0.00061 1.85519 A23 1.92204 -0.00008 0.00000 -0.00212 -0.00210 1.91994 A24 1.90390 -0.00003 0.00000 0.00134 0.00136 1.90526 A25 1.98244 -0.00046 0.00000 -0.00215 -0.00222 1.98023 A26 1.92314 0.00015 0.00000 0.00166 0.00168 1.92482 A27 1.87541 0.00009 0.00000 -0.00229 -0.00228 1.87313 A28 1.91973 0.00017 0.00000 0.00076 0.00078 1.92052 A29 1.90494 0.00016 0.00000 0.00079 0.00079 1.90573 A30 1.85309 -0.00008 0.00000 0.00140 0.00139 1.85448 A31 1.56388 0.00003 0.00000 -0.00035 -0.00033 1.56355 A32 1.87191 -0.00006 0.00000 0.00284 0.00280 1.87471 A33 1.74389 0.00000 0.00000 -0.00677 -0.00676 1.73713 A34 2.20108 -0.00008 0.00000 -0.00187 -0.00185 2.19923 A35 2.09828 0.00009 0.00000 0.00401 0.00400 2.10228 A36 1.86724 0.00001 0.00000 -0.00004 -0.00005 1.86719 A37 1.87884 -0.00006 0.00000 -0.00349 -0.00353 1.87531 A38 1.56796 0.00000 0.00000 -0.00284 -0.00281 1.56515 A39 1.73161 -0.00006 0.00000 0.00774 0.00775 1.73936 A40 2.19676 -0.00004 0.00000 0.00180 0.00181 2.19857 A41 1.86691 0.00015 0.00000 0.00029 0.00029 1.86720 A42 2.10316 -0.00006 0.00000 -0.00251 -0.00252 2.10064 A43 2.35289 0.00014 0.00000 0.00075 0.00075 2.35364 A44 1.90291 0.00017 0.00000 0.00071 0.00072 1.90363 A45 2.02738 -0.00030 0.00000 -0.00147 -0.00147 2.02591 A46 2.35442 -0.00020 0.00000 -0.00129 -0.00130 2.35312 A47 1.90393 -0.00026 0.00000 -0.00074 -0.00074 1.90318 A48 2.02484 0.00046 0.00000 0.00204 0.00203 2.02687 A49 1.88363 -0.00007 0.00000 -0.00028 -0.00028 1.88335 D1 -0.60529 0.00001 0.00000 0.00394 0.00394 -0.60135 D2 2.94960 -0.00001 0.00000 0.00053 0.00053 2.95012 D3 1.19857 0.00003 0.00000 -0.00119 -0.00122 1.19735 D4 2.70835 -0.00005 0.00000 0.00059 0.00060 2.70895 D5 -0.01994 -0.00007 0.00000 -0.00282 -0.00282 -0.02276 D6 -1.77097 -0.00003 0.00000 -0.00455 -0.00456 -1.77553 D7 -0.00120 -0.00004 0.00000 0.00121 0.00122 0.00001 D8 -2.97311 -0.00006 0.00000 0.00039 0.00041 -2.97271 D9 2.96901 0.00002 0.00000 0.00456 0.00456 2.97357 D10 -0.00290 0.00000 0.00000 0.00374 0.00375 0.00085 D11 2.75975 -0.00005 0.00000 -0.01741 -0.01743 2.74232 D12 -1.50976 -0.00013 0.00000 -0.01806 -0.01806 -1.52782 D13 0.59378 -0.00008 0.00000 -0.01510 -0.01511 0.57866 D14 -0.77616 -0.00001 0.00000 -0.01476 -0.01477 -0.79093 D15 1.23752 -0.00008 0.00000 -0.01541 -0.01541 1.22211 D16 -2.94214 -0.00004 0.00000 -0.01245 -0.01245 -2.95459 D17 1.03372 -0.00018 0.00000 -0.01945 -0.01945 1.01426 D18 3.04740 -0.00025 0.00000 -0.02010 -0.02009 3.02730 D19 -1.13226 -0.00021 0.00000 -0.01714 -0.01714 -1.14940 D20 -1.04528 0.00012 0.00000 0.01163 0.01160 -1.03367 D21 1.18654 0.00006 0.00000 0.01158 0.01159 1.19813 D22 -2.98630 -0.00001 0.00000 0.00922 0.00922 -2.97708 D23 1.05898 0.00021 0.00000 0.01501 0.01496 1.07394 D24 -2.99239 0.00016 0.00000 0.01497 0.01494 -2.97745 D25 -0.88205 0.00009 0.00000 0.01261 0.01258 -0.86947 D26 3.12051 0.00010 0.00000 0.01317 0.01315 3.13365 D27 -0.93086 0.00004 0.00000 0.01312 0.01313 -0.91773 D28 1.17948 -0.00003 0.00000 0.01076 0.01076 1.19024 D29 0.59484 -0.00002 0.00000 0.00386 0.00386 0.59870 D30 -2.71705 -0.00001 0.00000 0.00459 0.00459 -2.71246 D31 -2.95180 0.00002 0.00000 0.00524 0.00525 -2.94655 D32 0.01950 0.00003 0.00000 0.00597 0.00598 0.02548 D33 -1.19505 0.00005 0.00000 -0.00091 -0.00090 -1.19594 D34 1.77625 0.00007 0.00000 -0.00018 -0.00017 1.77608 D35 -0.55466 -0.00002 0.00000 -0.01496 -0.01495 -0.56961 D36 -2.71744 -0.00002 0.00000 -0.01565 -0.01564 -2.73309 D37 1.55409 -0.00005 0.00000 -0.01691 -0.01691 1.53718 D38 2.97443 -0.00006 0.00000 -0.01685 -0.01684 2.95759 D39 0.81165 -0.00006 0.00000 -0.01754 -0.01753 0.79411 D40 -1.20000 -0.00009 0.00000 -0.01880 -0.01880 -1.21880 D41 1.16889 0.00003 0.00000 -0.01472 -0.01472 1.15417 D42 -0.99390 0.00003 0.00000 -0.01542 -0.01541 -1.00931 D43 -3.00555 0.00000 0.00000 -0.01667 -0.01668 -3.02223 D44 -1.20582 0.00007 0.00000 0.01298 0.01298 -1.19283 D45 1.02738 -0.00001 0.00000 0.01150 0.01152 1.03890 D46 2.97162 -0.00002 0.00000 0.00960 0.00960 2.98122 D47 2.96813 0.00013 0.00000 0.01382 0.01385 2.98198 D48 -1.08186 0.00004 0.00000 0.01235 0.01239 -1.06947 D49 0.86238 0.00003 0.00000 0.01045 0.01047 0.87285 D50 0.90891 0.00012 0.00000 0.01405 0.01406 0.92297 D51 -3.14108 0.00004 0.00000 0.01257 0.01260 -3.12848 D52 -1.19684 0.00003 0.00000 0.01067 0.01068 -1.18616 D53 -0.02485 0.00007 0.00000 0.01914 0.01914 -0.00571 D54 2.13978 0.00006 0.00000 0.02034 0.02033 2.16011 D55 -2.11692 0.00015 0.00000 0.02291 0.02292 -2.09401 D56 -2.19250 0.00013 0.00000 0.02064 0.02064 -2.17186 D57 -0.02787 0.00012 0.00000 0.02183 0.02183 -0.00604 D58 1.99862 0.00021 0.00000 0.02440 0.02441 2.02303 D59 2.06023 0.00000 0.00000 0.02178 0.02178 2.08201 D60 -2.05832 -0.00001 0.00000 0.02298 0.02297 -2.03536 D61 -0.03184 0.00008 0.00000 0.02555 0.02555 -0.00629 D62 0.00929 -0.00004 0.00000 -0.01251 -0.01250 -0.00322 D63 -1.78985 0.00003 0.00000 -0.00678 -0.00677 -1.79662 D64 1.85632 -0.00007 0.00000 -0.00510 -0.00510 1.85123 D65 1.79944 -0.00008 0.00000 -0.01156 -0.01155 1.78789 D66 0.00030 -0.00001 0.00000 -0.00583 -0.00582 -0.00552 D67 -2.63671 -0.00011 0.00000 -0.00415 -0.00415 -2.64086 D68 -1.84888 -0.00002 0.00000 -0.00603 -0.00603 -1.85490 D69 2.63518 0.00005 0.00000 -0.00031 -0.00030 2.63487 D70 -0.00184 -0.00005 0.00000 0.00138 0.00138 -0.00046 D71 1.20950 0.00005 0.00000 0.00093 0.00094 1.21044 D72 -1.93591 0.00008 0.00000 0.00048 0.00050 -1.93542 D73 -0.45516 -0.00001 0.00000 0.00449 0.00451 -0.45066 D74 2.68261 0.00002 0.00000 0.00404 0.00406 2.68667 D75 -3.12580 -0.00001 0.00000 0.00131 0.00130 -3.12450 D76 0.01197 0.00002 0.00000 0.00086 0.00085 0.01283 D77 -1.20026 -0.00003 0.00000 -0.00807 -0.00809 -1.20834 D78 1.94160 0.00003 0.00000 -0.00384 -0.00386 1.93774 D79 3.13245 0.00002 0.00000 -0.00740 -0.00739 3.12506 D80 -0.00888 0.00007 0.00000 -0.00317 -0.00317 -0.01204 D81 0.46290 -0.00008 0.00000 -0.00727 -0.00727 0.45563 D82 -2.67843 -0.00003 0.00000 -0.00304 -0.00305 -2.68147 D83 -0.01752 0.00003 0.00000 -0.00285 -0.00284 -0.02036 D84 3.12105 0.00005 0.00000 -0.00320 -0.00319 3.11787 D85 0.01638 -0.00006 0.00000 0.00370 0.00369 0.02007 D86 -3.12501 -0.00002 0.00000 0.00704 0.00703 -3.11798 Item Value Threshold Converged? Maximum Force 0.002124 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.031597 0.001800 NO RMS Displacement 0.009075 0.001200 NO Predicted change in Energy=-4.285710D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.196290 2.768275 0.004892 2 6 0 -1.234793 2.935789 -0.990350 3 6 0 -1.492411 4.883631 0.876783 4 6 0 -2.328998 3.772028 0.967015 5 1 0 -2.719926 1.809065 0.125656 6 1 0 -2.957839 3.611828 1.854583 7 6 0 -0.943083 4.300269 -1.510838 8 1 0 0.084639 4.332339 -1.964756 9 1 0 -1.666018 4.499079 -2.351181 10 6 0 -1.083362 5.394375 -0.461570 11 1 0 -0.124645 5.975465 -0.380537 12 1 0 -1.869663 6.128438 -0.795014 13 1 0 -1.431713 5.606730 1.706435 14 1 0 -0.970259 2.099707 -1.658187 15 6 0 0.272440 3.722477 1.383104 16 1 0 -0.114730 3.590552 2.396119 17 6 0 0.406575 2.711897 0.408684 18 1 0 0.145853 1.658568 0.536445 19 6 0 1.323742 4.737696 1.103871 20 6 0 1.540531 3.104732 -0.471813 21 8 0 2.089817 2.606415 -1.441281 22 8 0 1.668637 5.785738 1.625756 23 8 0 2.058277 4.339758 -0.031585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393931 0.000000 3 C 2.393820 2.710469 0.000000 4 C 1.396715 2.393294 1.394160 0.000000 5 H 1.099483 2.172693 3.394693 2.171159 0.000000 6 H 2.170921 3.394048 2.172798 1.099492 2.509133 7 C 2.492984 1.489231 2.518493 2.887829 3.470070 8 H 3.395357 2.154233 3.296265 3.838604 4.313041 9 H 2.971186 2.117001 3.255422 3.461007 3.805472 10 C 2.890086 2.519363 1.489755 2.494890 3.984674 11 H 3.837491 3.293013 2.154934 3.395616 4.934634 12 H 3.469472 3.261017 2.118200 2.977987 4.497507 13 H 3.396565 3.800704 1.102215 2.172094 4.310524 14 H 2.171627 1.102278 3.801178 3.396250 2.515532 15 C 2.984058 2.919574 2.172405 2.634970 3.767835 16 H 3.275210 3.626490 2.424549 2.641639 3.887898 17 C 2.634603 2.168297 2.922618 2.986465 3.266531 18 H 2.645682 2.422515 3.633287 3.282833 2.898981 19 C 4.180550 3.765465 2.829061 3.780708 5.087734 20 C 3.782100 2.828399 3.765891 4.181957 4.493018 21 O 4.526403 3.371180 4.836476 5.165701 5.121005 22 O 5.164295 4.836954 3.371495 4.524385 6.109314 23 O 4.535661 3.706031 3.705174 4.535163 5.409284 6 7 8 9 10 6 H 0.000000 7 C 3.982367 0.000000 8 H 4.935906 1.123959 0.000000 9 H 4.488258 1.126204 1.800535 0.000000 10 C 3.472132 1.522402 2.179844 2.170639 0.000000 11 H 4.313877 2.180299 2.292033 2.904993 1.123997 12 H 3.812849 2.170980 2.900615 2.262286 1.126190 13 H 2.516076 3.506628 4.171456 4.212604 2.206057 14 H 4.310051 2.205658 2.488261 2.592548 3.507068 15 C 3.266380 3.191590 3.408133 4.278506 2.834831 16 H 2.894302 4.056375 4.428005 5.076295 3.515453 17 C 3.770913 2.833561 2.891832 3.886710 3.189505 18 H 3.896873 3.515073 3.661804 4.437315 4.057495 19 C 4.490332 3.488056 3.334091 4.575258 2.945502 20 C 5.089656 2.945712 2.419818 3.969658 3.482440 21 O 6.111662 3.474545 2.696957 4.303068 4.336084 22 O 5.116886 4.343491 4.184877 5.347096 3.476146 23 O 5.408228 3.346328 2.762689 4.390476 3.341706 11 12 13 14 15 11 H 0.000000 12 H 1.800078 0.000000 13 H 2.489949 2.592533 0.000000 14 H 4.167608 4.217188 4.881888 0.000000 15 C 2.888610 3.888632 2.561072 3.664306 0.000000 16 H 3.660291 4.438917 2.505011 4.403629 1.092476 17 C 3.399403 4.278189 3.666540 2.557813 1.410233 18 H 4.421497 5.080830 4.409714 2.501344 2.234407 19 C 2.415236 3.967085 2.951412 4.455377 1.487910 20 C 3.319978 4.569101 4.454098 2.953239 2.330318 21 O 4.168875 5.338520 5.595639 3.109320 3.539153 22 O 2.697604 4.300830 3.106561 5.597757 2.503057 23 O 2.749992 4.383025 4.099507 4.103132 2.360422 16 17 18 19 20 16 H 0.000000 17 C 2.234657 0.000000 18 H 2.694226 1.092613 0.000000 19 C 2.248343 2.329879 3.345209 0.000000 20 C 3.346782 1.488438 2.247910 2.279550 0.000000 21 O 4.533673 2.503358 2.930667 3.406908 1.220616 22 O 2.931330 3.538723 4.531998 1.220537 3.406465 23 O 3.343204 2.360484 3.341976 1.409665 1.409664 21 22 23 21 O 0.000000 22 O 4.437590 0.000000 23 O 2.234438 2.233709 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 2.306579 -0.694952 -0.666205 2 6 0 1.371556 -1.354415 0.129964 3 6 0 1.370116 1.356042 0.138054 4 6 0 2.305792 0.701756 -0.662009 5 1 0 2.915168 -1.248819 -1.395392 6 1 0 2.913287 1.260304 -1.388547 7 6 0 0.969698 -0.764230 1.436869 8 1 0 -0.038532 -1.153011 1.746073 9 1 0 1.701253 -1.133443 2.209426 10 6 0 0.964467 0.758158 1.440880 11 1 0 -0.048082 1.139002 1.745956 12 1 0 1.688473 1.128783 2.219825 13 1 0 1.208947 2.441655 0.036330 14 1 0 1.214017 -2.440215 0.023961 15 6 0 -0.292612 0.705443 -1.099443 16 1 0 0.067065 1.347865 -1.906556 17 6 0 -0.292125 -0.704790 -1.099534 18 1 0 0.063750 -1.346358 -1.909192 19 6 0 -1.425468 1.139571 -0.238023 20 6 0 -1.424681 -1.139979 -0.237343 21 8 0 -1.886601 -2.219369 0.096498 22 8 0 -1.889000 2.218220 0.095691 23 8 0 -2.075059 -0.000276 0.277669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200739 0.8806740 0.6753291 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5523550838 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504164162454E-01 A.U. after 13 cycles Convg = 0.6871D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000422406 -0.000167322 0.000354877 2 6 0.000194639 -0.000353171 -0.000385029 3 6 0.000206146 0.000113046 0.000081170 4 6 -0.000101791 0.000034899 0.000118158 5 1 0.000007529 -0.000016987 0.000032494 6 1 -0.000012493 0.000024918 0.000012712 7 6 0.000155928 0.000583191 -0.000161531 8 1 0.000051962 -0.000012175 0.000016226 9 1 0.000016117 0.000079311 -0.000009981 10 6 -0.000127295 -0.000252266 -0.000067145 11 1 0.000010723 -0.000043401 0.000032194 12 1 -0.000000861 -0.000071159 -0.000037604 13 1 -0.000055777 0.000037987 0.000003430 14 1 0.000027496 -0.000013455 -0.000040310 15 6 0.000036214 -0.000141349 -0.000224888 16 1 0.000031463 -0.000015524 0.000030546 17 6 0.000105859 0.000073298 0.000166123 18 1 -0.000060389 -0.000004487 0.000002880 19 6 0.000054446 0.000118677 0.000041706 20 6 0.000007993 -0.000010152 -0.000073776 21 8 -0.000129432 0.000193234 0.000152971 22 8 -0.000056562 0.000086307 -0.000002543 23 8 0.000060490 -0.000243420 -0.000042678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583191 RMS 0.000149074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000603054 RMS 0.000081748 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 18 19 27 28 29 30 31 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07877 0.00117 0.00303 0.00679 0.00771 Eigenvalues --- 0.01044 0.01088 0.01478 0.01785 0.02060 Eigenvalues --- 0.02312 0.02677 0.02872 0.02955 0.03148 Eigenvalues --- 0.03378 0.03574 0.03655 0.03791 0.03853 Eigenvalues --- 0.03975 0.04171 0.04282 0.04584 0.05956 Eigenvalues --- 0.06213 0.06592 0.06685 0.07385 0.08226 Eigenvalues --- 0.09113 0.09609 0.10011 0.10453 0.11832 Eigenvalues --- 0.13035 0.13504 0.15306 0.16380 0.22360 Eigenvalues --- 0.27331 0.29843 0.31075 0.33216 0.33415 Eigenvalues --- 0.35310 0.36151 0.39131 0.39692 0.39901 Eigenvalues --- 0.40139 0.40304 0.40589 0.40721 0.40963 Eigenvalues --- 0.42706 0.44799 0.46100 0.48795 0.52426 Eigenvalues --- 0.67253 0.95967 0.97048 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D74 1 -0.59781 -0.54503 0.15235 0.14926 -0.12619 D4 D69 D81 R1 D30 1 -0.12310 -0.11691 0.11391 0.11312 0.11296 RFO step: Lambda0=1.187999226D-08 Lambda=-8.36974754D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00235148 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63415 0.00060 0.00000 0.00147 0.00147 2.63562 R2 2.63941 0.00011 0.00000 0.00018 0.00018 2.63959 R3 2.07772 0.00001 0.00000 -0.00002 -0.00002 2.07770 R4 2.81424 0.00045 0.00000 0.00141 0.00141 2.81565 R5 2.08300 0.00004 0.00000 -0.00011 -0.00011 2.08290 R6 4.09749 0.00007 0.00000 0.00564 0.00564 4.10313 R7 2.63458 0.00012 0.00000 0.00062 0.00062 2.63520 R8 2.81523 0.00001 0.00000 0.00004 0.00004 2.81527 R9 2.08288 0.00002 0.00000 0.00011 0.00011 2.08300 R10 4.10525 0.00003 0.00000 -0.00607 -0.00607 4.09918 R11 2.07774 0.00001 0.00000 -0.00004 -0.00004 2.07769 R12 2.12398 0.00004 0.00000 0.00009 0.00009 2.12407 R13 2.12822 0.00001 0.00000 -0.00008 -0.00008 2.12814 R14 2.87692 -0.00018 0.00000 -0.00083 -0.00083 2.87610 R15 2.12405 -0.00001 0.00000 0.00004 0.00004 2.12409 R16 2.12819 -0.00003 0.00000 -0.00001 -0.00001 2.12818 R17 2.06448 0.00002 0.00000 0.00020 0.00020 2.06468 R18 2.66495 -0.00008 0.00000 -0.00026 -0.00026 2.66470 R19 2.81174 0.00008 0.00000 0.00066 0.00066 2.81240 R20 2.06474 0.00002 0.00000 -0.00008 -0.00008 2.06466 R21 2.81274 -0.00007 0.00000 -0.00060 -0.00060 2.81214 R22 2.30648 0.00006 0.00000 0.00003 0.00003 2.30651 R23 2.66388 0.00003 0.00000 -0.00018 -0.00018 2.66370 R24 2.30663 -0.00026 0.00000 -0.00023 -0.00023 2.30640 R25 2.66388 -0.00014 0.00000 -0.00018 -0.00018 2.66370 A1 2.06122 -0.00009 0.00000 0.00044 0.00044 2.06166 A2 2.10804 0.00007 0.00000 -0.00034 -0.00034 2.10770 A3 2.10140 0.00003 0.00000 -0.00012 -0.00012 2.10128 A4 2.08835 -0.00001 0.00000 0.00087 0.00087 2.08922 A5 2.10246 0.00002 0.00000 0.00035 0.00035 2.10281 A6 1.61988 0.00000 0.00000 -0.00158 -0.00158 1.61830 A7 2.02217 0.00001 0.00000 0.00011 0.00011 2.02228 A8 1.74349 -0.00010 0.00000 -0.00276 -0.00276 1.74073 A9 1.70211 0.00005 0.00000 0.00099 0.00099 1.70310 A10 2.09008 0.00003 0.00000 -0.00113 -0.00113 2.08895 A11 2.10297 -0.00005 0.00000 -0.00015 -0.00015 2.10282 A12 1.61705 0.00009 0.00000 0.00109 0.00109 1.61813 A13 2.02215 0.00001 0.00000 -0.00010 -0.00010 2.02205 A14 1.74119 -0.00011 0.00000 0.00153 0.00152 1.74271 A15 1.70165 0.00004 0.00000 0.00090 0.00090 1.70255 A16 2.06168 0.00000 0.00000 -0.00024 -0.00024 2.06144 A17 2.10100 0.00002 0.00000 0.00057 0.00057 2.10157 A18 2.10787 -0.00003 0.00000 -0.00018 -0.00018 2.10769 A19 1.92453 0.00003 0.00000 -0.00058 -0.00058 1.92394 A20 1.87213 0.00010 0.00000 0.00129 0.00129 1.87342 A21 1.98181 -0.00015 0.00000 -0.00081 -0.00082 1.98099 A22 1.85519 -0.00002 0.00000 -0.00021 -0.00021 1.85498 A23 1.91994 0.00006 0.00000 0.00063 0.00063 1.92057 A24 1.90526 -0.00001 0.00000 -0.00026 -0.00026 1.90500 A25 1.98023 0.00024 0.00000 0.00156 0.00155 1.98178 A26 1.92482 -0.00012 0.00000 -0.00080 -0.00080 1.92402 A27 1.87313 -0.00002 0.00000 -0.00036 -0.00036 1.87277 A28 1.92052 -0.00007 0.00000 -0.00012 -0.00012 1.92040 A29 1.90573 -0.00010 0.00000 -0.00110 -0.00109 1.90464 A30 1.85448 0.00006 0.00000 0.00076 0.00076 1.85524 A31 1.56355 0.00000 0.00000 0.00154 0.00154 1.56509 A32 1.87471 0.00001 0.00000 0.00057 0.00057 1.87528 A33 1.73713 -0.00004 0.00000 0.00014 0.00014 1.73727 A34 2.19923 0.00000 0.00000 -0.00057 -0.00057 2.19866 A35 2.10228 -0.00002 0.00000 -0.00079 -0.00079 2.10150 A36 1.86719 0.00003 0.00000 0.00013 0.00013 1.86731 A37 1.87531 0.00007 0.00000 -0.00005 -0.00005 1.87526 A38 1.56515 -0.00001 0.00000 -0.00170 -0.00170 1.56346 A39 1.73936 -0.00008 0.00000 -0.00069 -0.00069 1.73867 A40 2.19857 0.00001 0.00000 0.00064 0.00064 2.19922 A41 1.86720 -0.00003 0.00000 -0.00002 -0.00002 1.86718 A42 2.10064 0.00003 0.00000 0.00069 0.00069 2.10133 A43 2.35364 0.00001 0.00000 -0.00028 -0.00027 2.35336 A44 1.90363 -0.00008 0.00000 -0.00044 -0.00044 1.90319 A45 2.02591 0.00007 0.00000 0.00072 0.00072 2.02663 A46 2.35312 0.00004 0.00000 0.00062 0.00062 2.35374 A47 1.90318 0.00007 0.00000 0.00021 0.00021 1.90339 A48 2.02687 -0.00011 0.00000 -0.00082 -0.00082 2.02606 A49 1.88335 0.00001 0.00000 0.00022 0.00021 1.88356 D1 -0.60135 0.00004 0.00000 0.00206 0.00206 -0.59929 D2 2.95012 -0.00001 0.00000 -0.00169 -0.00168 2.94844 D3 1.19735 -0.00007 0.00000 -0.00194 -0.00194 1.19541 D4 2.70895 0.00006 0.00000 0.00219 0.00219 2.71114 D5 -0.02276 0.00001 0.00000 -0.00155 -0.00155 -0.02431 D6 -1.77553 -0.00005 0.00000 -0.00181 -0.00181 -1.77734 D7 0.00001 -0.00001 0.00000 0.00023 0.00023 0.00024 D8 -2.97271 -0.00001 0.00000 -0.00079 -0.00079 -2.97350 D9 2.97357 -0.00002 0.00000 0.00007 0.00008 2.97364 D10 0.00085 -0.00002 0.00000 -0.00094 -0.00094 -0.00010 D11 2.74232 -0.00007 0.00000 -0.00616 -0.00616 2.73616 D12 -1.52782 -0.00002 0.00000 -0.00599 -0.00599 -1.53382 D13 0.57866 -0.00005 0.00000 -0.00594 -0.00593 0.57273 D14 -0.79093 -0.00001 0.00000 -0.00254 -0.00254 -0.79347 D15 1.22211 0.00004 0.00000 -0.00237 -0.00237 1.21974 D16 -2.95459 0.00001 0.00000 -0.00231 -0.00231 -2.95690 D17 1.01426 -0.00001 0.00000 -0.00286 -0.00286 1.01141 D18 3.02730 0.00005 0.00000 -0.00269 -0.00269 3.02462 D19 -1.14940 0.00001 0.00000 -0.00263 -0.00263 -1.15202 D20 -1.03367 -0.00001 0.00000 -0.00050 -0.00051 -1.03418 D21 1.19813 0.00001 0.00000 -0.00049 -0.00049 1.19763 D22 -2.97708 0.00003 0.00000 -0.00019 -0.00019 -2.97727 D23 1.07394 -0.00003 0.00000 -0.00042 -0.00042 1.07352 D24 -2.97745 -0.00001 0.00000 -0.00041 -0.00040 -2.97785 D25 -0.86947 0.00001 0.00000 -0.00010 -0.00010 -0.86957 D26 3.13365 -0.00003 0.00000 -0.00071 -0.00071 3.13295 D27 -0.91773 -0.00002 0.00000 -0.00069 -0.00069 -0.91843 D28 1.19024 0.00001 0.00000 -0.00039 -0.00039 1.18985 D29 0.59870 -0.00003 0.00000 0.00065 0.00064 0.59934 D30 -2.71246 -0.00002 0.00000 0.00174 0.00174 -2.71072 D31 -2.94655 -0.00005 0.00000 -0.00327 -0.00327 -2.94982 D32 0.02548 -0.00004 0.00000 -0.00218 -0.00218 0.02330 D33 -1.19594 0.00004 0.00000 -0.00158 -0.00158 -1.19753 D34 1.77608 0.00005 0.00000 -0.00049 -0.00049 1.77560 D35 -0.56961 -0.00004 0.00000 -0.00472 -0.00472 -0.57433 D36 -2.73309 -0.00003 0.00000 -0.00510 -0.00510 -2.73819 D37 1.53718 -0.00004 0.00000 -0.00538 -0.00538 1.53180 D38 2.95759 -0.00001 0.00000 -0.00098 -0.00098 2.95661 D39 0.79411 0.00000 0.00000 -0.00136 -0.00136 0.79276 D40 -1.21880 0.00000 0.00000 -0.00164 -0.00164 -1.22044 D41 1.15417 0.00000 0.00000 -0.00281 -0.00281 1.15136 D42 -1.00931 0.00001 0.00000 -0.00319 -0.00319 -1.01250 D43 -3.02223 0.00001 0.00000 -0.00347 -0.00347 -3.02569 D44 -1.19283 0.00003 0.00000 -0.00078 -0.00078 -1.19361 D45 1.03890 0.00004 0.00000 -0.00065 -0.00065 1.03825 D46 2.98122 0.00006 0.00000 -0.00028 -0.00029 2.98094 D47 2.98198 0.00000 0.00000 -0.00011 -0.00011 2.98187 D48 -1.06947 0.00000 0.00000 0.00002 0.00002 -1.06945 D49 0.87285 0.00002 0.00000 0.00039 0.00038 0.87323 D50 0.92297 0.00000 0.00000 -0.00061 -0.00061 0.92236 D51 -3.12848 0.00000 0.00000 -0.00048 -0.00048 -3.12897 D52 -1.18616 0.00003 0.00000 -0.00012 -0.00012 -1.18628 D53 -0.00571 0.00002 0.00000 0.00675 0.00675 0.00104 D54 2.16011 -0.00001 0.00000 0.00675 0.00675 2.16686 D55 -2.09401 -0.00003 0.00000 0.00696 0.00696 -2.08704 D56 -2.17186 0.00005 0.00000 0.00763 0.00763 -2.16423 D57 -0.00604 0.00002 0.00000 0.00763 0.00763 0.00159 D58 2.02303 -0.00001 0.00000 0.00784 0.00785 2.03087 D59 2.08201 0.00005 0.00000 0.00767 0.00767 2.08968 D60 -2.03536 0.00002 0.00000 0.00767 0.00767 -2.02768 D61 -0.00629 -0.00001 0.00000 0.00789 0.00789 0.00160 D62 -0.00322 0.00005 0.00000 0.00111 0.00111 -0.00211 D63 -1.79662 0.00001 0.00000 0.00309 0.00309 -1.79354 D64 1.85123 -0.00003 0.00000 0.00030 0.00030 1.85152 D65 1.78789 0.00006 0.00000 0.00334 0.00334 1.79123 D66 -0.00552 0.00002 0.00000 0.00532 0.00532 -0.00020 D67 -2.64086 -0.00002 0.00000 0.00254 0.00254 -2.63832 D68 -1.85490 0.00007 0.00000 0.00067 0.00067 -1.85424 D69 2.63487 0.00003 0.00000 0.00265 0.00265 2.63752 D70 -0.00046 0.00000 0.00000 -0.00014 -0.00014 -0.00060 D71 1.21044 -0.00004 0.00000 -0.00413 -0.00412 1.20631 D72 -1.93542 -0.00003 0.00000 -0.00297 -0.00297 -1.93839 D73 -0.45066 -0.00001 0.00000 -0.00586 -0.00586 -0.45652 D74 2.68667 0.00000 0.00000 -0.00471 -0.00470 2.68197 D75 -3.12450 -0.00004 0.00000 -0.00341 -0.00341 -3.12792 D76 0.01283 -0.00002 0.00000 -0.00226 -0.00226 0.01056 D77 -1.20834 0.00006 0.00000 0.00358 0.00358 -1.20476 D78 1.93774 0.00006 0.00000 0.00216 0.00216 1.93990 D79 3.12506 0.00003 0.00000 0.00391 0.00392 3.12897 D80 -0.01204 0.00002 0.00000 0.00250 0.00250 -0.00955 D81 0.45563 0.00001 0.00000 0.00131 0.00131 0.45694 D82 -2.68147 0.00000 0.00000 -0.00010 -0.00010 -2.68158 D83 -0.02036 0.00004 0.00000 0.00383 0.00383 -0.01653 D84 3.11787 0.00005 0.00000 0.00473 0.00473 3.12260 D85 0.02007 -0.00004 0.00000 -0.00391 -0.00391 0.01616 D86 -3.11798 -0.00004 0.00000 -0.00503 -0.00503 -3.12301 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.012134 0.001800 NO RMS Displacement 0.002351 0.001200 NO Predicted change in Energy=-4.182463D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.197453 2.768395 0.004732 2 6 0 -1.236544 2.935678 -0.992207 3 6 0 -1.490307 4.882329 0.877946 4 6 0 -2.328062 3.771203 0.968265 5 1 0 -2.721850 1.809567 0.125133 6 1 0 -2.956487 3.611439 1.856177 7 6 0 -0.940898 4.300747 -1.511071 8 1 0 0.088868 4.331178 -1.960573 9 1 0 -1.659597 4.502202 -2.354354 10 6 0 -1.084205 5.393307 -0.461237 11 1 0 -0.127439 5.977709 -0.380667 12 1 0 -1.873732 6.123993 -0.794456 13 1 0 -1.430147 5.606125 1.707107 14 1 0 -0.972582 2.099670 -1.660269 15 6 0 0.272314 3.723245 1.383004 16 1 0 -0.112738 3.591161 2.396917 17 6 0 0.406419 2.711878 0.409593 18 1 0 0.143783 1.659015 0.536904 19 6 0 1.323759 4.738578 1.102872 20 6 0 1.539955 3.103983 -0.471232 21 8 0 2.087439 2.607114 -1.442307 22 8 0 1.666416 5.788547 1.622396 23 8 0 2.059868 4.337787 -0.030440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394710 0.000000 3 C 2.394008 2.711331 0.000000 4 C 1.396810 2.394361 1.394486 0.000000 5 H 1.099472 2.173179 3.394891 2.171165 0.000000 6 H 2.171336 3.395312 2.172966 1.099468 2.509643 7 C 2.494933 1.489980 2.519423 2.889939 3.472021 8 H 3.395877 2.154500 3.294655 3.838387 4.313794 9 H 2.976687 2.118588 3.258975 3.467131 3.811367 10 C 2.889051 2.518944 1.489775 2.494369 3.983579 11 H 3.838383 3.295155 2.154385 3.395736 4.935606 12 H 3.464612 3.257371 2.117941 2.974764 4.492128 13 H 3.396991 3.801981 1.102274 2.172343 4.311031 14 H 2.172494 1.102222 3.801811 3.397137 2.516298 15 C 2.985150 2.922078 2.169192 2.633678 3.769538 16 H 3.278037 3.630256 2.423238 2.642181 3.891342 17 C 2.635765 2.171281 2.920237 2.985242 3.268203 18 H 2.644866 2.423500 3.629919 3.279852 2.898978 19 C 4.181681 3.767619 2.826698 3.780175 5.089403 20 C 3.782510 2.829963 3.763680 4.180776 4.493790 21 O 4.525508 3.370372 4.833264 5.163584 5.120762 22 O 5.164071 4.837580 3.367542 4.522545 6.109906 23 O 4.537511 3.709075 3.704786 4.535676 5.411185 6 7 8 9 10 6 H 0.000000 7 C 3.984483 0.000000 8 H 4.935564 1.124009 0.000000 9 H 4.494880 1.126161 1.800401 0.000000 10 C 3.471441 1.521965 2.179961 2.170032 0.000000 11 H 4.313493 2.179847 2.292151 2.901736 1.124019 12 H 3.809349 2.169779 2.902725 2.260385 1.126184 13 H 2.516090 3.507142 4.169505 4.215063 2.206055 14 H 4.311231 2.206355 2.489274 2.593435 3.506877 15 C 3.265203 3.190778 3.403342 4.278656 2.833809 16 H 2.894774 4.057306 4.424476 5.079108 3.515753 17 C 3.769742 2.833500 2.888020 3.887556 3.189102 18 H 3.894112 3.514183 3.657986 4.437935 4.055759 19 C 4.489812 3.486125 3.328006 4.572603 2.945063 20 C 5.088451 2.944172 2.414498 3.967153 3.482431 21 O 6.109816 3.470439 2.689847 4.296913 4.334131 22 O 5.115240 4.339384 4.177349 5.341496 3.473277 23 O 5.408394 3.346377 2.758677 4.388853 3.344384 11 12 13 14 15 11 H 0.000000 12 H 1.800600 0.000000 13 H 2.488759 2.592831 0.000000 14 H 4.170232 4.213891 4.883012 0.000000 15 C 2.890146 3.887214 2.559033 3.667052 0.000000 16 H 3.662076 4.438603 2.504293 4.407339 1.092580 17 C 3.402230 4.276839 3.665130 2.561401 1.410098 18 H 4.423417 5.077294 4.407528 2.503601 2.234603 19 C 2.417087 3.967767 2.949870 4.457798 1.488257 20 C 3.323659 4.569267 4.452795 2.955554 2.329933 21 O 4.170572 5.336574 5.593414 3.109459 3.538757 22 O 2.695544 4.299575 3.103088 5.598929 2.503258 23 O 2.756142 4.387193 4.099751 4.106246 2.360262 16 17 18 19 20 16 H 0.000000 17 C 2.234305 0.000000 18 H 2.694186 1.092569 0.000000 19 C 2.248253 2.330163 3.346098 0.000000 20 C 3.345895 1.488121 2.248014 2.279571 0.000000 21 O 4.533075 2.503265 2.931547 3.406506 1.220493 22 O 2.931514 3.538979 4.533182 1.220555 3.406781 23 O 3.342115 2.360318 3.342018 1.409570 1.409567 21 22 23 21 O 0.000000 22 O 4.437474 0.000000 23 O 2.233686 2.234139 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 2.308247 -0.693760 -0.664698 2 6 0 1.373718 -1.354877 0.132043 3 6 0 1.367215 1.356442 0.136804 4 6 0 2.304776 0.703044 -0.662345 5 1 0 2.918254 -1.247302 -1.392930 6 1 0 2.911984 1.262329 -1.388519 7 6 0 0.966778 -0.763626 1.437747 8 1 0 -0.043499 -1.151162 1.741971 9 1 0 1.693679 -1.133003 2.214544 10 6 0 0.963998 0.758334 1.440304 11 1 0 -0.047269 1.140979 1.747452 12 1 0 1.690898 1.127379 2.217292 13 1 0 1.206101 2.442187 0.035774 14 1 0 1.217302 -2.440803 0.026251 15 6 0 -0.292414 0.705839 -1.099214 16 1 0 0.065329 1.348675 -1.906996 17 6 0 -0.291221 -0.704258 -1.100488 18 1 0 0.067303 -1.345509 -1.909168 19 6 0 -1.426101 1.138956 -0.237776 20 6 0 -1.423596 -1.140614 -0.239196 21 8 0 -1.883514 -2.220092 0.096670 22 8 0 -1.888192 2.217379 0.098717 23 8 0 -2.076854 -0.001867 0.274018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200391 0.8810016 0.6755057 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5696686921 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504191108183E-01 A.U. after 13 cycles Convg = 0.6671D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233469 0.000137776 -0.000188690 2 6 -0.000142017 0.000159249 0.000313294 3 6 0.000011247 -0.000088312 0.000013661 4 6 -0.000016674 -0.000031240 -0.000185776 5 1 0.000015025 -0.000002837 -0.000001628 6 1 0.000002743 -0.000024976 -0.000000737 7 6 -0.000065904 -0.000252017 0.000084170 8 1 -0.000006239 0.000018960 -0.000013179 9 1 -0.000003579 -0.000040940 0.000004885 10 6 -0.000032879 0.000107223 0.000014864 11 1 0.000004148 -0.000006515 -0.000006878 12 1 0.000011870 0.000039771 0.000020727 13 1 -0.000011408 -0.000001244 -0.000009898 14 1 -0.000008060 0.000016616 0.000010975 15 6 -0.000012907 0.000060794 0.000034665 16 1 0.000017136 -0.000011010 0.000022754 17 6 -0.000051521 -0.000066177 -0.000117075 18 1 -0.000013713 0.000013361 0.000028679 19 6 -0.000010550 0.000005251 0.000045936 20 6 -0.000016272 -0.000045920 0.000045811 21 8 0.000042860 -0.000077334 -0.000110286 22 8 -0.000005137 -0.000041273 -0.000054175 23 8 0.000058360 0.000130794 0.000047903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313294 RMS 0.000082760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000363872 RMS 0.000044708 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 27 28 29 30 31 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07943 0.00025 0.00573 0.00769 0.00824 Eigenvalues --- 0.01062 0.01135 0.01480 0.01787 0.02046 Eigenvalues --- 0.02347 0.02708 0.02885 0.02961 0.03171 Eigenvalues --- 0.03392 0.03576 0.03672 0.03788 0.03852 Eigenvalues --- 0.03987 0.04157 0.04310 0.04591 0.05932 Eigenvalues --- 0.06210 0.06592 0.06693 0.07390 0.08236 Eigenvalues --- 0.09091 0.09619 0.10019 0.10450 0.11850 Eigenvalues --- 0.13062 0.13509 0.15316 0.16414 0.22422 Eigenvalues --- 0.27374 0.29940 0.31184 0.33244 0.33675 Eigenvalues --- 0.35355 0.36279 0.39140 0.39713 0.39901 Eigenvalues --- 0.40139 0.40312 0.40592 0.40730 0.40970 Eigenvalues --- 0.42815 0.44842 0.46165 0.48841 0.52480 Eigenvalues --- 0.67389 0.96079 0.97072 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D74 1 -0.59410 -0.54412 0.15234 0.15063 -0.12632 D4 D69 D30 R1 D29 1 -0.12517 -0.11865 0.11549 0.11452 0.11403 RFO step: Lambda0=2.609315874D-09 Lambda=-2.52579132D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00573082 RMS(Int)= 0.00001616 Iteration 2 RMS(Cart)= 0.00002019 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 -0.00036 0.00000 -0.00283 -0.00283 2.63279 R2 2.63959 -0.00013 0.00000 -0.00027 -0.00026 2.63933 R3 2.07770 0.00000 0.00000 0.00012 0.00012 2.07782 R4 2.81565 -0.00020 0.00000 -0.00107 -0.00107 2.81458 R5 2.08290 -0.00002 0.00000 0.00017 0.00017 2.08306 R6 4.10313 -0.00005 0.00000 0.00057 0.00057 4.10370 R7 2.63520 -0.00004 0.00000 -0.00019 -0.00019 2.63501 R8 2.81527 -0.00004 0.00000 0.00014 0.00014 2.81541 R9 2.08300 -0.00001 0.00000 -0.00007 -0.00007 2.08292 R10 4.09918 0.00001 0.00000 0.00145 0.00145 4.10062 R11 2.07769 0.00000 0.00000 -0.00001 -0.00001 2.07768 R12 2.12407 0.00000 0.00000 0.00013 0.00013 2.12420 R13 2.12814 -0.00001 0.00000 -0.00009 -0.00009 2.12804 R14 2.87610 0.00004 0.00000 0.00073 0.00073 2.87683 R15 2.12409 0.00000 0.00000 -0.00015 -0.00015 2.12394 R16 2.12818 0.00001 0.00000 0.00003 0.00003 2.12821 R17 2.06468 0.00002 0.00000 0.00010 0.00010 2.06478 R18 2.66470 0.00003 0.00000 0.00055 0.00055 2.66525 R19 2.81240 0.00000 0.00000 0.00009 0.00009 2.81249 R20 2.06466 -0.00001 0.00000 -0.00005 -0.00005 2.06460 R21 2.81214 0.00004 0.00000 -0.00008 -0.00008 2.81207 R22 2.30651 -0.00006 0.00000 -0.00008 -0.00008 2.30644 R23 2.66370 0.00002 0.00000 0.00011 0.00011 2.66381 R24 2.30640 0.00014 0.00000 0.00024 0.00024 2.30663 R25 2.66370 0.00013 0.00000 0.00048 0.00048 2.66418 A1 2.06166 0.00006 0.00000 0.00009 0.00008 2.06174 A2 2.10770 -0.00004 0.00000 0.00002 0.00002 2.10772 A3 2.10128 -0.00002 0.00000 -0.00013 -0.00013 2.10115 A4 2.08922 0.00001 0.00000 0.00188 0.00187 2.09109 A5 2.10281 -0.00001 0.00000 -0.00040 -0.00040 2.10241 A6 1.61830 0.00003 0.00000 0.00051 0.00051 1.61881 A7 2.02228 -0.00001 0.00000 -0.00099 -0.00099 2.02130 A8 1.74073 0.00004 0.00000 -0.00114 -0.00114 1.73959 A9 1.70310 -0.00004 0.00000 -0.00062 -0.00062 1.70248 A10 2.08895 -0.00004 0.00000 -0.00084 -0.00085 2.08811 A11 2.10282 0.00004 0.00000 0.00019 0.00019 2.10301 A12 1.61813 -0.00002 0.00000 0.00070 0.00070 1.61883 A13 2.02205 -0.00001 0.00000 0.00018 0.00018 2.02223 A14 1.74271 0.00005 0.00000 0.00112 0.00112 1.74383 A15 1.70255 -0.00001 0.00000 -0.00062 -0.00062 1.70194 A16 2.06144 0.00000 0.00000 -0.00028 -0.00029 2.06115 A17 2.10157 -0.00002 0.00000 -0.00055 -0.00055 2.10102 A18 2.10769 0.00002 0.00000 0.00054 0.00055 2.10824 A19 1.92394 0.00000 0.00000 0.00012 0.00013 1.92407 A20 1.87342 -0.00005 0.00000 0.00015 0.00016 1.87358 A21 1.98099 0.00005 0.00000 0.00068 0.00066 1.98165 A22 1.85498 0.00001 0.00000 -0.00064 -0.00064 1.85434 A23 1.92057 -0.00002 0.00000 -0.00099 -0.00098 1.91959 A24 1.90500 0.00001 0.00000 0.00063 0.00063 1.90563 A25 1.98178 -0.00011 0.00000 -0.00166 -0.00168 1.98010 A26 1.92402 0.00004 0.00000 0.00127 0.00128 1.92530 A27 1.87277 0.00002 0.00000 -0.00086 -0.00085 1.87192 A28 1.92040 0.00003 0.00000 -0.00015 -0.00014 1.92026 A29 1.90464 0.00005 0.00000 0.00125 0.00125 1.90589 A30 1.85524 -0.00002 0.00000 0.00026 0.00026 1.85550 A31 1.56509 0.00001 0.00000 0.00002 0.00003 1.56512 A32 1.87528 -0.00002 0.00000 0.00164 0.00164 1.87691 A33 1.73727 0.00001 0.00000 0.00053 0.00054 1.73781 A34 2.19866 -0.00002 0.00000 -0.00033 -0.00033 2.19833 A35 2.10150 0.00000 0.00000 -0.00016 -0.00016 2.10134 A36 1.86731 0.00001 0.00000 -0.00060 -0.00060 1.86671 A37 1.87526 -0.00003 0.00000 -0.00248 -0.00249 1.87278 A38 1.56346 0.00000 0.00000 0.00176 0.00176 1.56522 A39 1.73867 0.00003 0.00000 -0.00007 -0.00007 1.73860 A40 2.19922 -0.00002 0.00000 -0.00061 -0.00061 2.19861 A41 1.86718 0.00001 0.00000 0.00050 0.00050 1.86767 A42 2.10133 0.00000 0.00000 0.00044 0.00044 2.10177 A43 2.35336 0.00002 0.00000 0.00032 0.00032 2.35368 A44 1.90319 0.00002 0.00000 0.00049 0.00049 1.90367 A45 2.02663 -0.00005 0.00000 -0.00080 -0.00080 2.02583 A46 2.35374 -0.00002 0.00000 -0.00025 -0.00025 2.35349 A47 1.90339 -0.00003 0.00000 -0.00024 -0.00024 1.90315 A48 2.02606 0.00005 0.00000 0.00049 0.00049 2.02654 A49 1.88356 -0.00001 0.00000 -0.00012 -0.00012 1.88344 D1 -0.59929 -0.00003 0.00000 0.00187 0.00187 -0.59741 D2 2.94844 0.00001 0.00000 0.00071 0.00071 2.94915 D3 1.19541 0.00004 0.00000 0.00119 0.00119 1.19660 D4 2.71114 -0.00003 0.00000 0.00209 0.00209 2.71324 D5 -0.02431 0.00001 0.00000 0.00093 0.00093 -0.02338 D6 -1.77734 0.00004 0.00000 0.00141 0.00141 -1.77594 D7 0.00024 -0.00001 0.00000 0.00108 0.00109 0.00133 D8 -2.97350 0.00001 0.00000 0.00298 0.00298 -2.97052 D9 2.97364 -0.00001 0.00000 0.00088 0.00088 2.97453 D10 -0.00010 0.00001 0.00000 0.00278 0.00278 0.00268 D11 2.73616 0.00004 0.00000 -0.00904 -0.00904 2.72712 D12 -1.53382 0.00002 0.00000 -0.00965 -0.00965 -1.54347 D13 0.57273 0.00003 0.00000 -0.00833 -0.00834 0.56439 D14 -0.79347 0.00000 0.00000 -0.00783 -0.00784 -0.80131 D15 1.21974 -0.00002 0.00000 -0.00845 -0.00845 1.21129 D16 -2.95690 -0.00001 0.00000 -0.00713 -0.00713 -2.96404 D17 1.01141 -0.00002 0.00000 -0.00945 -0.00945 1.00196 D18 3.02462 -0.00004 0.00000 -0.01006 -0.01006 3.01456 D19 -1.15202 -0.00003 0.00000 -0.00874 -0.00875 -1.16077 D20 -1.03418 0.00000 0.00000 -0.00476 -0.00476 -1.03894 D21 1.19763 -0.00002 0.00000 -0.00530 -0.00530 1.19233 D22 -2.97727 -0.00002 0.00000 -0.00452 -0.00452 -2.98179 D23 1.07352 0.00002 0.00000 -0.00289 -0.00290 1.07062 D24 -2.97785 0.00000 0.00000 -0.00344 -0.00344 -2.98130 D25 -0.86957 0.00000 0.00000 -0.00265 -0.00266 -0.87223 D26 3.13295 0.00001 0.00000 -0.00436 -0.00436 3.12858 D27 -0.91843 -0.00001 0.00000 -0.00491 -0.00491 -0.92333 D28 1.18985 -0.00001 0.00000 -0.00412 -0.00412 1.18573 D29 0.59934 0.00004 0.00000 0.00243 0.00243 0.60177 D30 -2.71072 0.00002 0.00000 0.00042 0.00042 -2.71030 D31 -2.94982 0.00002 0.00000 0.00113 0.00114 -2.94869 D32 0.02330 0.00000 0.00000 -0.00088 -0.00088 0.02243 D33 -1.19753 0.00000 0.00000 0.00087 0.00087 -1.19666 D34 1.77560 -0.00002 0.00000 -0.00114 -0.00114 1.77446 D35 -0.57433 0.00000 0.00000 -0.00866 -0.00866 -0.58299 D36 -2.73819 0.00001 0.00000 -0.00822 -0.00822 -2.74641 D37 1.53180 0.00001 0.00000 -0.00872 -0.00872 1.52309 D38 2.95661 0.00001 0.00000 -0.00744 -0.00744 2.94918 D39 0.79276 0.00002 0.00000 -0.00700 -0.00700 0.78576 D40 -1.22044 0.00002 0.00000 -0.00749 -0.00749 -1.22793 D41 1.15136 0.00000 0.00000 -0.00738 -0.00738 1.14398 D42 -1.01250 0.00001 0.00000 -0.00694 -0.00694 -1.01944 D43 -3.02569 0.00001 0.00000 -0.00744 -0.00744 -3.03313 D44 -1.19361 -0.00004 0.00000 -0.00485 -0.00486 -1.19847 D45 1.03825 -0.00005 0.00000 -0.00481 -0.00481 1.03344 D46 2.98094 -0.00005 0.00000 -0.00475 -0.00475 2.97619 D47 2.98187 0.00000 0.00000 -0.00433 -0.00433 2.97754 D48 -1.06945 -0.00002 0.00000 -0.00429 -0.00428 -1.07373 D49 0.87323 -0.00001 0.00000 -0.00423 -0.00422 0.86901 D50 0.92236 0.00000 0.00000 -0.00462 -0.00462 0.91774 D51 -3.12897 -0.00002 0.00000 -0.00458 -0.00457 -3.13354 D52 -1.18628 -0.00001 0.00000 -0.00451 -0.00451 -1.19079 D53 0.00104 0.00000 0.00000 0.01125 0.01125 0.01228 D54 2.16686 0.00000 0.00000 0.01159 0.01159 2.17845 D55 -2.08704 0.00002 0.00000 0.01254 0.01254 -2.07451 D56 -2.16423 -0.00002 0.00000 0.01135 0.01135 -2.15288 D57 0.00159 -0.00002 0.00000 0.01169 0.01169 0.01328 D58 2.03087 0.00000 0.00000 0.01264 0.01264 2.04352 D59 2.08968 -0.00002 0.00000 0.01232 0.01232 2.10200 D60 -2.02768 -0.00002 0.00000 0.01266 0.01266 -2.01502 D61 0.00160 0.00000 0.00000 0.01361 0.01361 0.01521 D62 -0.00211 -0.00001 0.00000 0.00508 0.00507 0.00297 D63 -1.79354 0.00001 0.00000 0.00506 0.00505 -1.78848 D64 1.85152 0.00002 0.00000 0.00419 0.00419 1.85571 D65 1.79123 -0.00002 0.00000 0.00629 0.00629 1.79752 D66 -0.00020 0.00000 0.00000 0.00627 0.00626 0.00607 D67 -2.63832 0.00001 0.00000 0.00540 0.00540 -2.63292 D68 -1.85424 -0.00002 0.00000 0.00405 0.00405 -1.85018 D69 2.63752 0.00000 0.00000 0.00403 0.00403 2.64155 D70 -0.00060 0.00001 0.00000 0.00316 0.00316 0.00256 D71 1.20631 0.00001 0.00000 -0.00702 -0.00701 1.19930 D72 -1.93839 0.00001 0.00000 -0.00560 -0.00560 -1.94398 D73 -0.45652 -0.00002 0.00000 -0.00733 -0.00733 -0.46385 D74 2.68197 -0.00002 0.00000 -0.00592 -0.00592 2.67605 D75 -3.12792 -0.00001 0.00000 -0.00520 -0.00520 -3.13312 D76 0.01056 -0.00001 0.00000 -0.00378 -0.00378 0.00678 D77 -1.20476 -0.00001 0.00000 -0.00329 -0.00329 -1.20805 D78 1.93990 -0.00002 0.00000 -0.00414 -0.00415 1.93576 D79 3.12897 0.00000 0.00000 -0.00071 -0.00071 3.12827 D80 -0.00955 -0.00001 0.00000 -0.00156 -0.00156 -0.01111 D81 0.45694 0.00001 0.00000 -0.00115 -0.00115 0.45579 D82 -2.68158 0.00001 0.00000 -0.00201 -0.00201 -2.68358 D83 -0.01653 0.00000 0.00000 0.00279 0.00279 -0.01374 D84 3.12260 0.00001 0.00000 0.00391 0.00391 3.12651 D85 0.01616 0.00000 0.00000 -0.00082 -0.00082 0.01534 D86 -3.12301 0.00000 0.00000 -0.00149 -0.00149 -3.12450 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.025476 0.001800 NO RMS Displacement 0.005732 0.001200 NO Predicted change in Energy=-1.260097D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.197278 2.769595 0.003074 2 6 0 -1.236455 2.938573 -0.991568 3 6 0 -1.491888 4.882161 0.879880 4 6 0 -2.328881 3.770434 0.968315 5 1 0 -2.721676 1.810429 0.121330 6 1 0 -2.956079 3.607324 1.856479 7 6 0 -0.936832 4.303291 -1.507438 8 1 0 0.097064 4.334391 -1.947485 9 1 0 -1.647289 4.504324 -2.357709 10 6 0 -1.089185 5.396594 -0.459091 11 1 0 -0.137181 5.988691 -0.379400 12 1 0 -1.885040 6.120570 -0.791958 13 1 0 -1.431310 5.604157 1.710526 14 1 0 -0.972599 2.103692 -1.661225 15 6 0 0.273195 3.723860 1.381416 16 1 0 -0.108440 3.593631 2.396919 17 6 0 0.406143 2.709723 0.410312 18 1 0 0.140599 1.657948 0.540318 19 6 0 1.324147 4.738357 1.096190 20 6 0 1.540866 3.097026 -0.471041 21 8 0 2.087970 2.595792 -1.440242 22 8 0 1.665176 5.792143 1.608915 23 8 0 2.061754 4.332145 -0.034287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393215 0.000000 3 C 2.393595 2.710184 0.000000 4 C 1.396671 2.393017 1.394387 0.000000 5 H 1.099535 2.171896 3.394600 2.171011 0.000000 6 H 2.170871 3.393480 2.173203 1.099462 2.508888 7 C 2.494512 1.489412 2.518424 2.889825 3.471730 8 H 3.393711 2.154149 3.289196 3.834729 4.312270 9 H 2.980784 2.118184 3.263264 3.473557 3.815366 10 C 2.888354 2.519342 1.489850 2.493739 3.982774 11 H 3.840946 3.299450 2.155325 3.397139 4.938443 12 H 3.458121 3.253553 2.117373 2.969629 4.484570 13 H 3.396593 3.800608 1.102235 2.172338 4.310796 14 H 2.170980 1.102309 3.800889 3.395881 2.514513 15 C 2.985579 2.920063 2.169957 2.635075 3.770714 16 H 3.282190 3.630890 2.423973 2.646229 3.897064 17 C 2.635759 2.171582 2.922756 2.986106 3.267336 18 H 2.643872 2.425480 3.629857 3.277821 2.896794 19 C 4.179875 3.762265 2.827989 3.781249 5.088398 20 C 3.782290 2.830118 3.769521 4.183320 4.491714 21 O 4.525121 3.372033 4.840024 5.166189 5.117421 22 O 5.160724 4.829579 3.365503 4.522186 6.108308 23 O 4.536774 3.706294 3.710335 4.538547 5.409665 6 7 8 9 10 6 H 0.000000 7 C 3.984678 0.000000 8 H 4.931577 1.124078 0.000000 9 H 4.502990 1.126111 1.799980 0.000000 10 C 3.471116 1.522351 2.179628 2.170800 0.000000 11 H 4.314655 2.180019 2.291390 2.897840 1.123940 12 H 3.804963 2.171063 2.907648 2.262819 1.126200 13 H 2.516658 3.506002 4.162845 4.219812 2.206212 14 H 4.309216 2.205258 2.490410 2.589079 3.507409 15 C 3.266110 3.185181 3.389004 4.275329 2.835768 16 H 2.898501 4.053869 4.411893 5.079754 3.517006 17 C 3.768504 2.832103 2.879980 3.885759 3.195488 18 H 3.888671 3.514541 3.654368 4.438126 4.060623 19 C 4.491949 3.475656 3.306490 4.562195 2.945564 20 C 5.089231 2.944177 2.407389 3.962870 3.493612 21 O 6.110156 3.474118 2.691417 4.293763 4.347581 22 O 5.117687 4.324208 4.151144 5.325881 3.466931 23 O 5.411009 3.341037 2.742324 4.380061 3.352898 11 12 13 14 15 11 H 0.000000 12 H 1.800724 0.000000 13 H 2.488057 2.595184 0.000000 14 H 4.175430 4.209926 4.881841 0.000000 15 C 2.897989 3.889183 2.559134 3.665325 0.000000 16 H 3.666754 4.439669 2.502666 4.408539 1.092635 17 C 3.416209 4.281221 3.666679 2.561146 1.410387 18 H 4.436032 5.078697 4.406002 2.506928 2.234507 19 C 2.424084 3.971712 2.952890 4.451948 1.488307 20 C 3.344543 4.580572 4.458562 2.953093 2.330560 21 O 4.193859 5.350621 5.600262 3.107745 3.539450 22 O 2.690821 4.298382 3.103850 5.590737 2.503430 23 O 2.774629 4.398831 4.106566 4.101248 2.360756 16 17 18 19 20 16 H 0.000000 17 C 2.234434 0.000000 18 H 2.693669 1.092541 0.000000 19 C 2.248244 2.329918 3.346446 0.000000 20 C 3.345448 1.488081 2.248230 2.279726 0.000000 21 O 4.532517 2.503213 2.931625 3.406978 1.220618 22 O 2.932597 3.538803 4.534071 1.220513 3.406659 23 O 3.341543 2.360291 3.342505 1.409628 1.409823 21 22 23 21 O 0.000000 22 O 4.437654 0.000000 23 O 2.234351 2.233602 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 2.302945 -0.712948 -0.658460 2 6 0 1.363656 -1.359644 0.141895 3 6 0 1.378174 1.350458 0.126686 4 6 0 2.310439 0.683674 -0.667414 5 1 0 2.909113 -1.277047 -1.381875 6 1 0 2.920631 1.231752 -1.399598 7 6 0 0.956912 -0.755919 1.441288 8 1 0 -0.060544 -1.127799 1.741351 9 1 0 1.673278 -1.131373 2.224856 10 6 0 0.973848 0.766330 1.436255 11 1 0 -0.030625 1.163388 1.747092 12 1 0 1.710260 1.131067 2.206315 13 1 0 1.224419 2.436342 0.016521 14 1 0 1.199638 -2.445354 0.044845 15 6 0 -0.288446 0.701769 -1.102254 16 1 0 0.070173 1.339117 -1.914061 17 6 0 -0.295866 -0.708593 -1.098222 18 1 0 0.060807 -1.354517 -1.903958 19 6 0 -1.418291 1.144202 -0.240417 20 6 0 -1.431986 -1.135480 -0.237186 21 8 0 -1.898777 -2.211391 0.101091 22 8 0 -1.871263 2.226176 0.096926 23 8 0 -2.078142 0.009130 0.272669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201346 0.8809201 0.6754637 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5662899778 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504130605334E-01 A.U. after 13 cycles Convg = 0.7197D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000721380 -0.000290936 0.000523831 2 6 0.000733725 -0.000214106 -0.000881983 3 6 -0.000093982 0.000107371 0.000062642 4 6 0.000100229 0.000162389 0.000306772 5 1 -0.000020365 -0.000013135 0.000029165 6 1 -0.000031690 0.000052068 0.000009176 7 6 0.000035321 0.000466027 -0.000099373 8 1 -0.000036034 0.000017069 -0.000093445 9 1 -0.000068599 0.000039186 0.000043955 10 6 -0.000033404 -0.000295687 -0.000019548 11 1 0.000023973 -0.000072419 0.000093171 12 1 0.000059301 -0.000012958 -0.000074305 13 1 -0.000012647 0.000007105 0.000003172 14 1 0.000039338 -0.000032336 -0.000025597 15 6 0.000329791 -0.000260688 -0.000285155 16 1 -0.000098343 0.000061086 -0.000071747 17 6 -0.000065307 0.000219995 0.000420659 18 1 -0.000020093 0.000008102 -0.000035649 19 6 -0.000007623 0.000030397 -0.000070140 20 6 0.000033257 0.000065911 -0.000075769 21 8 -0.000048121 0.000105084 0.000203315 22 8 0.000026341 0.000043226 0.000110682 23 8 -0.000123689 -0.000192753 -0.000073826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000881983 RMS 0.000222532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000985943 RMS 0.000105957 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 27 28 29 30 31 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07975 0.00024 0.00453 0.00704 0.00834 Eigenvalues --- 0.01083 0.01130 0.01454 0.01798 0.02034 Eigenvalues --- 0.02385 0.02703 0.02867 0.02987 0.03160 Eigenvalues --- 0.03388 0.03576 0.03680 0.03767 0.03852 Eigenvalues --- 0.03998 0.04144 0.04340 0.04600 0.05912 Eigenvalues --- 0.06210 0.06599 0.06698 0.07398 0.08260 Eigenvalues --- 0.09070 0.09618 0.10009 0.10449 0.11861 Eigenvalues --- 0.13236 0.13541 0.15351 0.16443 0.22585 Eigenvalues --- 0.27394 0.29981 0.31237 0.33272 0.33740 Eigenvalues --- 0.35378 0.36414 0.39153 0.39726 0.39902 Eigenvalues --- 0.40138 0.40320 0.40592 0.40732 0.40971 Eigenvalues --- 0.42838 0.44854 0.46198 0.48906 0.52510 Eigenvalues --- 0.67403 0.96111 0.97074 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D74 1 0.59101 0.54657 -0.15208 -0.15052 0.12710 D4 D69 D30 D29 R1 1 0.12556 0.11976 -0.11590 -0.11439 -0.11404 RFO step: Lambda0=1.219347643D-08 Lambda=-1.78583775D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01630494 RMS(Int)= 0.00014449 Iteration 2 RMS(Cart)= 0.00017583 RMS(Int)= 0.00003230 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63279 0.00099 0.00000 -0.00100 -0.00098 2.63181 R2 2.63933 0.00022 0.00000 -0.00016 -0.00013 2.63919 R3 2.07782 0.00002 0.00000 -0.00011 -0.00011 2.07771 R4 2.81458 0.00030 0.00000 0.00048 0.00047 2.81505 R5 2.08306 0.00005 0.00000 -0.00004 -0.00004 2.08302 R6 4.10370 0.00011 0.00000 -0.01016 -0.01016 4.09353 R7 2.63501 -0.00003 0.00000 0.00000 0.00001 2.63502 R8 2.81541 0.00003 0.00000 -0.00016 -0.00016 2.81525 R9 2.08292 0.00001 0.00000 0.00006 0.00006 2.08298 R10 4.10062 0.00003 0.00000 0.00925 0.00925 4.10987 R11 2.07768 0.00002 0.00000 0.00004 0.00004 2.07772 R12 2.12420 0.00000 0.00000 -0.00042 -0.00042 2.12378 R13 2.12804 0.00002 0.00000 0.00022 0.00022 2.12826 R14 2.87683 -0.00009 0.00000 0.00013 0.00012 2.87694 R15 2.12394 -0.00001 0.00000 0.00036 0.00036 2.12429 R16 2.12821 -0.00003 0.00000 -0.00031 -0.00031 2.12790 R17 2.06478 -0.00004 0.00000 -0.00026 -0.00026 2.06452 R18 2.66525 -0.00021 0.00000 0.00099 0.00098 2.66622 R19 2.81249 -0.00001 0.00000 -0.00037 -0.00037 2.81212 R20 2.06460 -0.00001 0.00000 0.00037 0.00037 2.06497 R21 2.81207 -0.00006 0.00000 0.00053 0.00053 2.81259 R22 2.30644 0.00009 0.00000 -0.00020 -0.00020 2.30623 R23 2.66381 -0.00007 0.00000 0.00042 0.00042 2.66423 R24 2.30663 -0.00023 0.00000 0.00001 0.00001 2.30665 R25 2.66418 -0.00022 0.00000 -0.00069 -0.00070 2.66348 A1 2.06174 -0.00015 0.00000 -0.00126 -0.00130 2.06044 A2 2.10772 0.00010 0.00000 0.00077 0.00079 2.10851 A3 2.10115 0.00004 0.00000 0.00046 0.00049 2.10164 A4 2.09109 -0.00006 0.00000 -0.00311 -0.00318 2.08791 A5 2.10241 0.00003 0.00000 0.00021 0.00022 2.10263 A6 1.61881 -0.00010 0.00000 0.00437 0.00438 1.62319 A7 2.02130 0.00005 0.00000 0.00034 0.00037 2.02167 A8 1.73959 -0.00002 0.00000 0.00541 0.00539 1.74497 A9 1.70248 0.00009 0.00000 -0.00332 -0.00331 1.69917 A10 2.08811 0.00006 0.00000 0.00430 0.00424 2.09235 A11 2.10301 -0.00009 0.00000 -0.00211 -0.00210 2.10091 A12 1.61883 0.00006 0.00000 -0.00250 -0.00249 1.61635 A13 2.02223 0.00003 0.00000 -0.00029 -0.00025 2.02197 A14 1.74383 -0.00012 0.00000 -0.00550 -0.00553 1.73830 A15 1.70194 0.00003 0.00000 0.00317 0.00319 1.70513 A16 2.06115 0.00002 0.00000 0.00063 0.00059 2.06173 A17 2.10102 0.00003 0.00000 -0.00016 -0.00014 2.10088 A18 2.10824 -0.00005 0.00000 -0.00064 -0.00062 2.10761 A19 1.92407 0.00002 0.00000 0.00114 0.00120 1.92527 A20 1.87358 0.00009 0.00000 -0.00237 -0.00232 1.87126 A21 1.98165 -0.00014 0.00000 -0.00020 -0.00038 1.98127 A22 1.85434 -0.00003 0.00000 0.00166 0.00164 1.85597 A23 1.91959 0.00005 0.00000 0.00030 0.00035 1.91994 A24 1.90563 0.00001 0.00000 -0.00050 -0.00043 1.90519 A25 1.98010 0.00027 0.00000 -0.00049 -0.00068 1.97942 A26 1.92530 -0.00012 0.00000 -0.00054 -0.00049 1.92481 A27 1.87192 -0.00004 0.00000 0.00232 0.00238 1.87430 A28 1.92026 -0.00008 0.00000 -0.00126 -0.00121 1.91905 A29 1.90589 -0.00010 0.00000 0.00161 0.00167 1.90755 A30 1.85550 0.00006 0.00000 -0.00158 -0.00161 1.85389 A31 1.56512 -0.00009 0.00000 0.00168 0.00171 1.56683 A32 1.87691 0.00004 0.00000 -0.00360 -0.00367 1.87324 A33 1.73781 0.00001 0.00000 -0.00228 -0.00225 1.73556 A34 2.19833 0.00003 0.00000 0.00115 0.00116 2.19950 A35 2.10134 -0.00003 0.00000 0.00083 0.00082 2.10216 A36 1.86671 0.00002 0.00000 0.00002 0.00001 1.86673 A37 1.87278 0.00010 0.00000 0.00291 0.00284 1.87561 A38 1.56522 -0.00002 0.00000 -0.00086 -0.00082 1.56440 A39 1.73860 -0.00008 0.00000 0.00469 0.00472 1.74332 A40 2.19861 0.00003 0.00000 -0.00289 -0.00288 2.19573 A41 1.86767 -0.00003 0.00000 -0.00043 -0.00044 1.86723 A42 2.10177 0.00000 0.00000 0.00018 0.00016 2.10193 A43 2.35368 -0.00004 0.00000 0.00052 0.00053 2.35421 A44 1.90367 -0.00004 0.00000 0.00010 0.00009 1.90376 A45 2.02583 0.00008 0.00000 -0.00062 -0.00062 2.02522 A46 2.35349 0.00002 0.00000 -0.00009 -0.00009 2.35340 A47 1.90315 0.00006 0.00000 0.00032 0.00031 1.90346 A48 2.02654 -0.00008 0.00000 -0.00022 -0.00022 2.02632 A49 1.88344 -0.00001 0.00000 0.00008 0.00007 1.88351 D1 -0.59741 0.00001 0.00000 -0.00432 -0.00429 -0.60170 D2 2.94915 -0.00004 0.00000 0.00284 0.00286 2.95201 D3 1.19660 -0.00008 0.00000 0.00405 0.00403 1.20063 D4 2.71324 0.00004 0.00000 -0.00417 -0.00414 2.70910 D5 -0.02338 -0.00001 0.00000 0.00299 0.00300 -0.02038 D6 -1.77594 -0.00005 0.00000 0.00420 0.00418 -1.77176 D7 0.00133 0.00001 0.00000 -0.00720 -0.00721 -0.00588 D8 -2.97052 -0.00001 0.00000 -0.00599 -0.00600 -2.97652 D9 2.97453 -0.00001 0.00000 -0.00732 -0.00732 2.96721 D10 0.00268 -0.00003 0.00000 -0.00611 -0.00611 -0.00343 D11 2.72712 -0.00004 0.00000 0.02868 0.02866 2.75577 D12 -1.54347 -0.00001 0.00000 0.02993 0.02993 -1.51354 D13 0.56439 -0.00002 0.00000 0.02754 0.02755 0.59194 D14 -0.80131 0.00000 0.00000 0.02186 0.02185 -0.77946 D15 1.21129 0.00003 0.00000 0.02311 0.02312 1.23442 D16 -2.96404 0.00003 0.00000 0.02072 0.02074 -2.94329 D17 1.00196 0.00010 0.00000 0.02105 0.02106 1.02302 D18 3.01456 0.00013 0.00000 0.02230 0.02233 3.03689 D19 -1.16077 0.00013 0.00000 0.01991 0.01995 -1.14082 D20 -1.03894 -0.00002 0.00000 0.01410 0.01411 -1.02483 D21 1.19233 0.00003 0.00000 0.01135 0.01136 1.20369 D22 -2.98179 0.00001 0.00000 0.01180 0.01181 -2.96998 D23 1.07062 -0.00010 0.00000 0.01275 0.01273 1.08335 D24 -2.98130 -0.00006 0.00000 0.01000 0.00998 -2.97131 D25 -0.87223 -0.00007 0.00000 0.01046 0.01043 -0.86180 D26 3.12858 -0.00004 0.00000 0.01354 0.01353 -3.14107 D27 -0.92333 0.00001 0.00000 0.01078 0.01079 -0.91255 D28 1.18573 -0.00001 0.00000 0.01124 0.01124 1.19697 D29 0.60177 -0.00006 0.00000 -0.00301 -0.00304 0.59873 D30 -2.71030 -0.00002 0.00000 -0.00417 -0.00420 -2.71450 D31 -2.94869 -0.00004 0.00000 0.00225 0.00223 -2.94645 D32 0.02243 0.00000 0.00000 0.00108 0.00107 0.02350 D33 -1.19666 0.00003 0.00000 0.00411 0.00413 -1.19252 D34 1.77446 0.00006 0.00000 0.00295 0.00297 1.77743 D35 -0.58299 -0.00003 0.00000 0.02634 0.02635 -0.55664 D36 -2.74641 -0.00003 0.00000 0.02878 0.02882 -2.71759 D37 1.52309 -0.00002 0.00000 0.02965 0.02966 1.55274 D38 2.94918 -0.00002 0.00000 0.02181 0.02179 2.97096 D39 0.78576 -0.00003 0.00000 0.02425 0.02426 0.81002 D40 -1.22793 -0.00001 0.00000 0.02511 0.02510 -1.20284 D41 1.14398 -0.00001 0.00000 0.02121 0.02117 1.16515 D42 -1.01944 -0.00001 0.00000 0.02365 0.02365 -0.99579 D43 -3.03313 0.00000 0.00000 0.02452 0.02448 -3.00865 D44 -1.19847 0.00008 0.00000 0.01324 0.01323 -1.18524 D45 1.03344 0.00009 0.00000 0.01428 0.01427 1.04771 D46 2.97619 0.00013 0.00000 0.01228 0.01227 2.98846 D47 2.97754 0.00002 0.00000 0.01028 0.01031 2.98785 D48 -1.07373 0.00003 0.00000 0.01132 0.01135 -1.06238 D49 0.86901 0.00007 0.00000 0.00932 0.00935 0.87837 D50 0.91774 0.00001 0.00000 0.01106 0.01106 0.92880 D51 -3.13354 0.00002 0.00000 0.01210 0.01211 -3.12143 D52 -1.19079 0.00006 0.00000 0.01010 0.01011 -1.18069 D53 0.01228 -0.00005 0.00000 -0.03583 -0.03583 -0.02354 D54 2.17845 -0.00007 0.00000 -0.03788 -0.03790 2.14055 D55 -2.07451 -0.00010 0.00000 -0.03958 -0.03957 -2.11407 D56 -2.15288 -0.00001 0.00000 -0.03742 -0.03740 -2.19027 D57 0.01328 -0.00003 0.00000 -0.03947 -0.03947 -0.02618 D58 2.04352 -0.00006 0.00000 -0.04117 -0.04114 2.00238 D59 2.10200 -0.00001 0.00000 -0.03931 -0.03932 2.06269 D60 -2.01502 -0.00003 0.00000 -0.04136 -0.04139 -2.05641 D61 0.01521 -0.00006 0.00000 -0.04306 -0.04306 -0.02785 D62 0.00297 0.00010 0.00000 -0.01750 -0.01749 -0.01453 D63 -1.78848 0.00003 0.00000 -0.01734 -0.01731 -1.80580 D64 1.85571 0.00004 0.00000 -0.01121 -0.01120 1.84451 D65 1.79752 0.00003 0.00000 -0.01764 -0.01765 1.77986 D66 0.00607 -0.00003 0.00000 -0.01748 -0.01747 -0.01141 D67 -2.63292 -0.00002 0.00000 -0.01135 -0.01136 -2.64428 D68 -1.85018 0.00006 0.00000 -0.01347 -0.01347 -1.86365 D69 2.64155 -0.00001 0.00000 -0.01330 -0.01329 2.62826 D70 0.00256 0.00001 0.00000 -0.00718 -0.00718 -0.00461 D71 1.19930 -0.00003 0.00000 0.00858 0.00862 1.20793 D72 -1.94398 -0.00005 0.00000 0.00889 0.00895 -1.93503 D73 -0.46385 0.00008 0.00000 0.00779 0.00779 -0.45606 D74 2.67605 0.00005 0.00000 0.00810 0.00811 2.68416 D75 -3.13312 0.00003 0.00000 0.00377 0.00375 -3.12937 D76 0.00678 0.00000 0.00000 0.00408 0.00407 0.01085 D77 -1.20805 0.00003 0.00000 0.01486 0.01481 -1.19324 D78 1.93576 0.00005 0.00000 0.01294 0.01289 1.94865 D79 3.12827 -0.00004 0.00000 0.00996 0.00998 3.13824 D80 -0.01111 -0.00001 0.00000 0.00805 0.00806 -0.00305 D81 0.45579 -0.00004 0.00000 0.01673 0.01673 0.47253 D82 -2.68358 -0.00002 0.00000 0.01481 0.01481 -2.66877 D83 -0.01374 -0.00001 0.00000 0.00097 0.00099 -0.01275 D84 3.12651 -0.00003 0.00000 0.00122 0.00125 3.12776 D85 0.01534 0.00002 0.00000 -0.00546 -0.00548 0.00986 D86 -3.12450 0.00003 0.00000 -0.00697 -0.00700 -3.13150 Item Value Threshold Converged? Maximum Force 0.000986 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.067862 0.001800 NO RMS Displacement 0.016308 0.001200 NO Predicted change in Energy=-9.255121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.196473 2.766828 0.007989 2 6 0 -1.236339 2.932344 -0.987171 3 6 0 -1.492318 4.885122 0.872884 4 6 0 -2.331200 3.775105 0.964922 5 1 0 -2.717309 1.806760 0.133880 6 1 0 -2.962184 3.619162 1.851717 7 6 0 -0.949206 4.295826 -1.514015 8 1 0 0.072663 4.326453 -1.980809 9 1 0 -1.683200 4.493465 -2.345024 10 6 0 -1.075495 5.391604 -0.464700 11 1 0 -0.107765 5.957693 -0.382816 12 1 0 -1.849537 6.138443 -0.797938 13 1 0 -1.435100 5.610643 1.700733 14 1 0 -0.970596 2.094561 -1.652408 15 6 0 0.270929 3.719415 1.384804 16 1 0 -0.118860 3.582023 2.396109 17 6 0 0.408833 2.713662 0.404960 18 1 0 0.152722 1.658873 0.531051 19 6 0 1.322981 4.736403 1.113886 20 6 0 1.541649 3.114619 -0.473206 21 8 0 2.085829 2.628727 -1.451829 22 8 0 1.663822 5.783943 1.639130 23 8 0 2.062938 4.343175 -0.019916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392694 0.000000 3 C 2.393960 2.708999 0.000000 4 C 1.396600 2.391575 1.394393 0.000000 5 H 1.099477 2.171857 3.394561 2.171196 0.000000 6 H 2.170741 3.392572 2.172849 1.099484 2.509129 7 C 2.491988 1.489662 2.517841 2.885512 3.469466 8 H 3.396575 2.155074 3.302248 3.841857 4.313317 9 H 2.963341 2.116730 3.247270 3.448432 3.799043 10 C 2.893004 2.519287 1.489764 2.496734 3.988102 11 H 3.833673 3.285067 2.155035 3.394665 4.930207 12 H 3.483916 3.269693 2.118977 2.987481 4.514952 13 H 3.395932 3.799687 1.102265 2.171086 4.309132 14 H 2.170631 1.102289 3.799543 3.394980 2.514888 15 C 2.981797 2.918493 2.174851 2.636375 3.761997 16 H 3.268660 3.621799 2.429953 2.641974 3.875717 17 C 2.635912 2.166204 2.923793 2.991320 3.266300 18 H 2.649505 2.419962 3.637539 3.291891 2.901154 19 C 4.181960 3.770834 2.829507 3.781444 5.085977 20 C 3.784979 2.831007 3.761861 4.183707 4.496418 21 O 4.526395 3.368218 4.826878 5.163817 5.124474 22 O 5.163863 4.841488 3.369901 4.522188 6.105577 23 O 4.541831 3.716350 3.705488 4.538838 5.413669 6 7 8 9 10 6 H 0.000000 7 C 3.979711 0.000000 8 H 4.939515 1.123855 0.000000 9 H 4.473571 1.126225 1.800999 0.000000 10 C 3.473749 1.522412 2.179770 2.170617 0.000000 11 H 4.313881 2.179320 2.290651 2.911395 1.124128 12 H 3.821705 2.172234 2.894364 2.264310 1.126036 13 H 2.514116 3.507055 4.180459 4.204496 2.205990 14 H 4.309260 2.205715 2.485474 2.596586 3.506016 15 C 3.268191 3.197519 3.425662 4.281284 2.833680 16 H 2.895209 4.060549 4.443903 5.075059 3.517664 17 C 3.778464 2.833721 2.899310 3.886735 3.182909 18 H 3.910183 3.514265 3.664946 4.435913 4.053803 19 C 4.489461 3.501829 3.362810 4.589139 2.945150 20 C 5.093558 2.946675 2.428854 3.975496 3.469031 21 O 6.113658 3.463311 2.686063 4.298909 4.312990 22 O 5.111888 4.357147 4.214264 5.361098 3.476189 23 O 5.411012 3.362675 2.794025 4.411605 3.338682 11 12 13 14 15 11 H 0.000000 12 H 1.799657 0.000000 13 H 2.494682 2.587216 0.000000 14 H 4.156938 4.225593 4.880795 0.000000 15 C 2.877114 3.887472 2.566533 3.661447 0.000000 16 H 3.656003 4.442124 2.516215 4.396418 1.092497 17 C 3.378047 4.275081 3.670369 2.553209 1.410904 18 H 4.402597 5.083483 4.416540 2.493825 2.233539 19 C 2.403893 3.960512 2.952235 4.460069 1.488111 20 C 3.288131 4.555118 4.451649 2.956757 2.330817 21 O 4.127549 5.313453 5.588149 3.109228 3.539767 22 O 2.693878 4.290531 3.104375 5.602314 2.503420 23 O 2.729527 4.374444 4.099192 4.113833 2.360850 16 17 18 19 20 16 H 0.000000 17 C 2.235438 0.000000 18 H 2.692713 1.092736 0.000000 19 C 2.248465 2.330177 3.343710 0.000000 20 C 3.347943 1.488359 2.248743 2.279662 0.000000 21 O 4.536084 2.503437 2.934166 3.406924 1.220626 22 O 2.932478 3.539038 4.530724 1.220407 3.406196 23 O 3.343168 2.360486 3.340354 1.409848 1.409455 21 22 23 21 O 0.000000 22 O 4.437060 0.000000 23 O 2.233883 2.233279 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 2.312010 -0.673843 -0.673886 2 6 0 1.382806 -1.347668 0.114869 3 6 0 1.360023 1.360961 0.153364 4 6 0 2.302934 0.722547 -0.651421 5 1 0 2.922119 -1.214714 -1.411500 6 1 0 2.908585 1.294025 -1.369381 7 6 0 0.980798 -0.775672 1.430280 8 1 0 -0.018296 -1.183581 1.744082 9 1 0 1.725218 -1.139067 2.193279 10 6 0 0.950535 0.746346 1.447181 11 1 0 -0.072389 1.106431 1.743203 12 1 0 1.657865 1.123801 2.237856 13 1 0 1.194399 2.446996 0.063450 14 1 0 1.232012 -2.433199 -0.003134 15 6 0 -0.295372 0.709310 -1.097634 16 1 0 0.063417 1.356018 -1.901742 17 6 0 -0.288746 -0.701572 -1.102060 18 1 0 0.067885 -1.336651 -1.916652 19 6 0 -1.433146 1.135254 -0.238264 20 6 0 -1.418482 -1.144360 -0.240174 21 8 0 -1.868639 -2.226747 0.100012 22 8 0 -1.900701 2.210198 0.101267 23 8 0 -2.080783 -0.009436 0.269597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204891 0.8804649 0.6752420 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5447897602 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503945647367E-01 A.U. after 14 cycles Convg = 0.6963D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001247832 -0.000307780 0.001242676 2 6 0.001393510 -0.000191106 -0.001804245 3 6 -0.000016344 -0.000035934 0.000274947 4 6 0.000236669 0.000291477 0.000362208 5 1 -0.000099473 -0.000002283 0.000014592 6 1 -0.000024948 0.000059805 0.000027048 7 6 -0.000055145 0.000497953 -0.000076160 8 1 0.000075803 -0.000098890 0.000077299 9 1 0.000074320 0.000079543 -0.000049040 10 6 -0.000005440 -0.000445979 0.000012708 11 1 -0.000113558 0.000119043 0.000057633 12 1 -0.000080141 -0.000182795 -0.000110831 13 1 0.000151380 0.000012140 0.000004573 14 1 -0.000004139 -0.000032062 -0.000151372 15 6 0.000384697 -0.000189888 -0.000707886 16 1 -0.000055955 0.000040094 -0.000116098 17 6 -0.000286332 0.000428924 0.000942415 18 1 -0.000000725 -0.000003121 -0.000172023 19 6 -0.000107454 -0.000197751 -0.000082413 20 6 -0.000043750 0.000028732 -0.000188326 21 8 -0.000005572 -0.000013314 0.000232792 22 8 0.000064511 0.000238882 0.000270395 23 8 -0.000234083 -0.000095689 -0.000060891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001804245 RMS 0.000410980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001835443 RMS 0.000185934 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 15 17 18 19 28 29 30 31 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07952 0.00129 0.00319 0.00745 0.00794 Eigenvalues --- 0.01060 0.01131 0.01444 0.01786 0.02019 Eigenvalues --- 0.02419 0.02680 0.02886 0.02949 0.03183 Eigenvalues --- 0.03381 0.03567 0.03681 0.03757 0.03848 Eigenvalues --- 0.04013 0.04131 0.04350 0.04595 0.05864 Eigenvalues --- 0.06217 0.06595 0.06701 0.07399 0.08183 Eigenvalues --- 0.09071 0.09619 0.10005 0.10445 0.11863 Eigenvalues --- 0.13315 0.13543 0.15360 0.16399 0.22699 Eigenvalues --- 0.27411 0.30024 0.31259 0.33260 0.33708 Eigenvalues --- 0.35367 0.36535 0.39135 0.39728 0.39903 Eigenvalues --- 0.40137 0.40325 0.40590 0.40732 0.40960 Eigenvalues --- 0.42855 0.44841 0.46237 0.48912 0.52539 Eigenvalues --- 0.67371 0.96156 0.97083 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D74 1 -0.59112 -0.54744 0.15192 0.14732 -0.12695 D4 D69 D30 D81 D29 1 -0.12499 -0.12240 0.11839 0.11682 0.11660 RFO step: Lambda0=2.640283594D-07 Lambda=-5.61418249D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00754777 RMS(Int)= 0.00004280 Iteration 2 RMS(Cart)= 0.00005029 RMS(Int)= 0.00001140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63181 0.00184 0.00000 0.00514 0.00514 2.63695 R2 2.63919 0.00021 0.00000 0.00044 0.00044 2.63963 R3 2.07771 0.00005 0.00000 -0.00002 -0.00002 2.07769 R4 2.81505 0.00018 0.00000 0.00028 0.00028 2.81534 R5 2.08302 0.00011 0.00000 -0.00018 -0.00018 2.08285 R6 4.09353 0.00007 0.00000 0.00964 0.00965 4.10318 R7 2.63502 -0.00015 0.00000 0.00002 0.00002 2.63504 R8 2.81525 0.00007 0.00000 0.00000 -0.00001 2.81524 R9 2.08298 0.00002 0.00000 0.00001 0.00001 2.08299 R10 4.10987 -0.00017 0.00000 -0.01021 -0.01021 4.09966 R11 2.07772 0.00003 0.00000 0.00003 0.00003 2.07775 R12 2.12378 0.00003 0.00000 0.00029 0.00029 2.12407 R13 2.12826 0.00000 0.00000 -0.00008 -0.00008 2.12817 R14 2.87694 -0.00004 0.00000 -0.00097 -0.00097 2.87597 R15 2.12429 -0.00003 0.00000 -0.00017 -0.00017 2.12412 R16 2.12790 -0.00003 0.00000 0.00029 0.00029 2.12819 R17 2.06452 -0.00009 0.00000 0.00015 0.00015 2.06467 R18 2.66622 -0.00039 0.00000 -0.00234 -0.00233 2.66389 R19 2.81212 -0.00014 0.00000 -0.00031 -0.00031 2.81181 R20 2.06497 -0.00002 0.00000 -0.00027 -0.00027 2.06470 R21 2.81259 -0.00010 0.00000 -0.00009 -0.00009 2.81250 R22 2.30623 0.00034 0.00000 0.00039 0.00039 2.30662 R23 2.66423 -0.00010 0.00000 -0.00034 -0.00034 2.66389 R24 2.30665 -0.00018 0.00000 -0.00022 -0.00022 2.30643 R25 2.66348 -0.00015 0.00000 0.00059 0.00059 2.66407 A1 2.06044 -0.00024 0.00000 0.00152 0.00152 2.06196 A2 2.10851 0.00018 0.00000 -0.00094 -0.00093 2.10758 A3 2.10164 0.00005 0.00000 -0.00050 -0.00050 2.10114 A4 2.08791 -0.00012 0.00000 0.00037 0.00033 2.08825 A5 2.10263 0.00010 0.00000 0.00032 0.00032 2.10295 A6 1.62319 -0.00021 0.00000 -0.00422 -0.00421 1.61898 A7 2.02167 0.00005 0.00000 0.00121 0.00123 2.02290 A8 1.74497 -0.00007 0.00000 -0.00487 -0.00488 1.74009 A9 1.69917 0.00020 0.00000 0.00436 0.00436 1.70354 A10 2.09235 0.00007 0.00000 -0.00358 -0.00359 2.08876 A11 2.10091 -0.00011 0.00000 0.00310 0.00310 2.10400 A12 1.61635 0.00013 0.00000 0.00043 0.00044 1.61679 A13 2.02197 0.00005 0.00000 -0.00054 -0.00053 2.02145 A14 1.73830 -0.00020 0.00000 0.00516 0.00514 1.74344 A15 1.70513 0.00004 0.00000 -0.00287 -0.00286 1.70226 A16 2.06173 0.00010 0.00000 -0.00017 -0.00019 2.06154 A17 2.10088 0.00001 0.00000 0.00065 0.00066 2.10154 A18 2.10761 -0.00010 0.00000 0.00009 0.00010 2.10771 A19 1.92527 -0.00002 0.00000 -0.00122 -0.00119 1.92408 A20 1.87126 0.00012 0.00000 0.00192 0.00193 1.87319 A21 1.98127 -0.00018 0.00000 -0.00041 -0.00046 1.98081 A22 1.85597 -0.00002 0.00000 -0.00085 -0.00086 1.85511 A23 1.91994 0.00008 0.00000 0.00095 0.00095 1.92089 A24 1.90519 0.00002 0.00000 -0.00040 -0.00037 1.90482 A25 1.97942 0.00041 0.00000 0.00330 0.00323 1.98265 A26 1.92481 -0.00020 0.00000 -0.00154 -0.00153 1.92328 A27 1.87430 -0.00004 0.00000 -0.00129 -0.00126 1.87304 A28 1.91905 -0.00009 0.00000 0.00156 0.00157 1.92062 A29 1.90755 -0.00017 0.00000 -0.00354 -0.00352 1.90404 A30 1.85389 0.00008 0.00000 0.00128 0.00127 1.85516 A31 1.56683 -0.00010 0.00000 -0.00162 -0.00162 1.56521 A32 1.87324 0.00007 0.00000 0.00140 0.00138 1.87462 A33 1.73556 -0.00002 0.00000 -0.00005 -0.00005 1.73551 A34 2.19950 0.00001 0.00000 -0.00148 -0.00147 2.19802 A35 2.10216 -0.00008 0.00000 0.00021 0.00021 2.10237 A36 1.86673 0.00010 0.00000 0.00146 0.00146 1.86819 A37 1.87561 0.00020 0.00000 0.00084 0.00083 1.87644 A38 1.56440 -0.00002 0.00000 -0.00301 -0.00300 1.56139 A39 1.74332 -0.00021 0.00000 -0.00224 -0.00224 1.74108 A40 2.19573 0.00008 0.00000 0.00445 0.00446 2.20019 A41 1.86723 -0.00002 0.00000 -0.00045 -0.00045 1.86678 A42 2.10193 -0.00006 0.00000 -0.00181 -0.00182 2.10011 A43 2.35421 -0.00010 0.00000 -0.00081 -0.00081 2.35340 A44 1.90376 -0.00006 0.00000 -0.00097 -0.00097 1.90279 A45 2.02522 0.00016 0.00000 0.00178 0.00178 2.02700 A46 2.35340 -0.00003 0.00000 0.00013 0.00013 2.35353 A47 1.90346 0.00001 0.00000 -0.00014 -0.00014 1.90332 A48 2.02632 0.00002 0.00000 0.00000 0.00000 2.02632 A49 1.88351 -0.00003 0.00000 0.00004 0.00003 1.88354 D1 -0.60170 0.00002 0.00000 0.00199 0.00201 -0.59969 D2 2.95201 -0.00008 0.00000 -0.00354 -0.00352 2.94849 D3 1.20063 -0.00021 0.00000 -0.00613 -0.00612 1.19450 D4 2.70910 0.00007 0.00000 0.00145 0.00145 2.71055 D5 -0.02038 -0.00003 0.00000 -0.00409 -0.00408 -0.02446 D6 -1.77176 -0.00015 0.00000 -0.00668 -0.00668 -1.77845 D7 -0.00588 0.00006 0.00000 0.00529 0.00529 -0.00059 D8 -2.97652 0.00001 0.00000 0.00158 0.00157 -2.97495 D9 2.96721 0.00002 0.00000 0.00579 0.00580 2.97301 D10 -0.00343 -0.00003 0.00000 0.00208 0.00208 -0.00135 D11 2.75577 -0.00017 0.00000 -0.01650 -0.01650 2.73927 D12 -1.51354 -0.00014 0.00000 -0.01708 -0.01707 -1.53060 D13 0.59194 -0.00014 0.00000 -0.01651 -0.01649 0.57545 D14 -0.77946 -0.00006 0.00000 -0.01141 -0.01141 -0.79087 D15 1.23442 -0.00003 0.00000 -0.01199 -0.01198 1.22244 D16 -2.94329 -0.00003 0.00000 -0.01142 -0.01140 -2.95469 D17 1.02302 0.00015 0.00000 -0.00867 -0.00867 1.01435 D18 3.03689 0.00018 0.00000 -0.00924 -0.00923 3.02766 D19 -1.14082 0.00018 0.00000 -0.00867 -0.00865 -1.14947 D20 -1.02483 -0.00001 0.00000 -0.00272 -0.00272 -1.02755 D21 1.20369 0.00012 0.00000 0.00108 0.00108 1.20477 D22 -2.96998 0.00003 0.00000 -0.00157 -0.00157 -2.97155 D23 1.08335 -0.00019 0.00000 -0.00414 -0.00415 1.07921 D24 -2.97131 -0.00006 0.00000 -0.00034 -0.00034 -2.97166 D25 -0.86180 -0.00015 0.00000 -0.00300 -0.00300 -0.86480 D26 -3.14107 -0.00010 0.00000 -0.00287 -0.00288 3.13924 D27 -0.91255 0.00003 0.00000 0.00093 0.00093 -0.91162 D28 1.19697 -0.00006 0.00000 -0.00173 -0.00173 1.19524 D29 0.59873 -0.00011 0.00000 0.00011 0.00009 0.59882 D30 -2.71450 -0.00004 0.00000 0.00389 0.00388 -2.71062 D31 -2.94645 -0.00008 0.00000 -0.00291 -0.00292 -2.94937 D32 0.02350 -0.00001 0.00000 0.00087 0.00087 0.02437 D33 -1.19252 0.00003 0.00000 -0.00553 -0.00553 -1.19805 D34 1.77743 0.00009 0.00000 -0.00175 -0.00174 1.77569 D35 -0.55664 -0.00012 0.00000 -0.01491 -0.01491 -0.57156 D36 -2.71759 -0.00015 0.00000 -0.01820 -0.01818 -2.73577 D37 1.55274 -0.00011 0.00000 -0.01820 -0.01819 1.53455 D38 2.97096 -0.00011 0.00000 -0.01288 -0.01290 2.95807 D39 0.81002 -0.00015 0.00000 -0.01617 -0.01616 0.79385 D40 -1.20284 -0.00011 0.00000 -0.01617 -0.01618 -1.21901 D41 1.16515 -0.00007 0.00000 -0.01220 -0.01222 1.15293 D42 -0.99579 -0.00010 0.00000 -0.01549 -0.01549 -1.01128 D43 -3.00865 -0.00006 0.00000 -0.01549 -0.01550 -3.02415 D44 -1.18524 0.00013 0.00000 -0.00126 -0.00126 -1.18650 D45 1.04771 0.00011 0.00000 -0.00315 -0.00315 1.04457 D46 2.98846 0.00023 0.00000 -0.00116 -0.00116 2.98730 D47 2.98785 0.00006 0.00000 0.00152 0.00153 2.98938 D48 -1.06238 0.00004 0.00000 -0.00037 -0.00036 -1.06274 D49 0.87837 0.00016 0.00000 0.00162 0.00163 0.87999 D50 0.92880 0.00004 0.00000 0.00159 0.00159 0.93038 D51 -3.12143 0.00003 0.00000 -0.00030 -0.00030 -3.12173 D52 -1.18069 0.00015 0.00000 0.00169 0.00169 -1.17900 D53 -0.02354 0.00002 0.00000 0.02072 0.02073 -0.00281 D54 2.14055 -0.00001 0.00000 0.02231 0.02230 2.16285 D55 -2.11407 -0.00007 0.00000 0.02269 0.02270 -2.09137 D56 -2.19027 0.00012 0.00000 0.02189 0.02191 -2.16837 D57 -0.02618 0.00009 0.00000 0.02347 0.02348 -0.00271 D58 2.00238 0.00003 0.00000 0.02386 0.02387 2.02625 D59 2.06269 0.00008 0.00000 0.02261 0.02262 2.08531 D60 -2.05641 0.00005 0.00000 0.02420 0.02419 -2.03222 D61 -0.02785 -0.00001 0.00000 0.02459 0.02459 -0.00326 D62 -0.01453 0.00022 0.00000 0.00536 0.00536 -0.00917 D63 -1.80580 0.00004 0.00000 0.00650 0.00651 -1.79929 D64 1.84451 0.00006 0.00000 0.00299 0.00299 1.84750 D65 1.77986 0.00014 0.00000 0.00362 0.00362 1.78349 D66 -0.01141 -0.00004 0.00000 0.00477 0.00477 -0.00663 D67 -2.64428 -0.00002 0.00000 0.00126 0.00125 -2.64303 D68 -1.86365 0.00017 0.00000 0.00424 0.00425 -1.85941 D69 2.62826 -0.00001 0.00000 0.00539 0.00540 2.63366 D70 -0.00461 0.00001 0.00000 0.00188 0.00188 -0.00274 D71 1.20793 -0.00006 0.00000 0.00103 0.00104 1.20897 D72 -1.93503 -0.00007 0.00000 -0.00047 -0.00046 -1.93549 D73 -0.45606 0.00010 0.00000 0.00293 0.00293 -0.45313 D74 2.68416 0.00008 0.00000 0.00143 0.00143 2.68560 D75 -3.12937 0.00004 0.00000 0.00297 0.00296 -3.12641 D76 0.01085 0.00003 0.00000 0.00146 0.00146 0.01232 D77 -1.19324 0.00005 0.00000 -0.00805 -0.00806 -1.20130 D78 1.94865 0.00009 0.00000 -0.00476 -0.00476 1.94388 D79 3.13824 -0.00009 0.00000 -0.00793 -0.00793 3.13031 D80 -0.00305 -0.00004 0.00000 -0.00464 -0.00464 -0.00769 D81 0.47253 -0.00012 0.00000 -0.01338 -0.01338 0.45915 D82 -2.66877 -0.00007 0.00000 -0.01009 -0.01008 -2.67885 D83 -0.01275 -0.00005 0.00000 -0.00436 -0.00436 -0.01711 D84 3.12776 -0.00006 0.00000 -0.00555 -0.00555 3.12221 D85 0.00986 0.00006 0.00000 0.00555 0.00555 0.01541 D86 -3.13150 0.00009 0.00000 0.00815 0.00815 -3.12335 Item Value Threshold Converged? Maximum Force 0.001835 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.036815 0.001800 NO RMS Displacement 0.007546 0.001200 NO Predicted change in Energy=-2.821205D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.198353 2.768923 0.007133 2 6 0 -1.238192 2.933454 -0.991968 3 6 0 -1.488154 4.883528 0.876303 4 6 0 -2.327110 3.773609 0.968993 5 1 0 -2.723440 1.810789 0.129990 6 1 0 -2.955652 3.616369 1.857311 7 6 0 -0.943511 4.297561 -1.513422 8 1 0 0.084329 4.326703 -1.967399 9 1 0 -1.665815 4.498664 -2.353731 10 6 0 -1.081870 5.391145 -0.464086 11 1 0 -0.123047 5.972354 -0.384647 12 1 0 -1.869018 6.124259 -0.797619 13 1 0 -1.425469 5.609129 1.703694 14 1 0 -0.975772 2.095992 -1.658772 15 6 0 0.271787 3.720911 1.383678 16 1 0 -0.117208 3.585046 2.395578 17 6 0 0.407492 2.713266 0.407255 18 1 0 0.148070 1.659104 0.530541 19 6 0 1.323109 4.737671 1.109990 20 6 0 1.540847 3.110449 -0.471845 21 8 0 2.088650 2.618313 -1.445166 22 8 0 1.665008 5.785085 1.635273 23 8 0 2.060100 4.342526 -0.024853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395415 0.000000 3 C 2.394033 2.712141 0.000000 4 C 1.396835 2.395198 1.394403 0.000000 5 H 1.099469 2.173736 3.394796 2.171098 0.000000 6 H 2.171365 3.396238 2.172929 1.099499 2.509517 7 C 2.494684 1.489812 2.520075 2.889854 3.471741 8 H 3.396483 2.154454 3.296877 3.839708 4.314213 9 H 2.974774 2.118287 3.257730 3.464609 3.809476 10 C 2.888707 2.518599 1.489760 2.494146 3.983293 11 H 3.836972 3.293524 2.153846 3.394807 4.934118 12 H 3.466174 3.258366 2.118133 2.975957 4.494053 13 H 3.397417 3.802750 1.102272 2.172988 4.311457 14 H 2.173196 1.102195 3.802565 3.397891 2.517013 15 C 2.983747 2.922982 2.169446 2.632300 3.767185 16 H 3.271375 3.627210 2.423581 2.637114 3.882438 17 C 2.636972 2.171310 2.919506 2.986289 3.270180 18 H 2.647897 2.421513 3.632312 3.284796 2.903278 19 C 4.182459 3.772757 2.824727 3.778015 5.089362 20 C 3.785192 2.832828 3.759808 4.180537 4.498385 21 O 4.528824 3.372326 4.828451 5.163507 5.127321 22 O 5.164652 4.843838 3.366195 4.519621 6.108959 23 O 4.540008 3.714772 3.700658 4.534205 5.414418 6 7 8 9 10 6 H 0.000000 7 C 3.984291 0.000000 8 H 4.937051 1.124011 0.000000 9 H 4.491659 1.126181 1.800508 0.000000 10 C 3.471279 1.521898 2.180139 2.169856 0.000000 11 H 4.312852 2.179960 2.292657 2.903307 1.124036 12 H 3.810373 2.169276 2.900889 2.259499 1.126190 13 H 2.517172 3.507468 4.171455 4.213503 2.205640 14 H 4.312112 2.206598 2.489003 2.594602 3.506645 15 C 3.263682 3.194161 3.410549 4.281055 2.834837 16 H 2.889201 4.058416 4.430152 5.078269 3.517136 17 C 3.772134 2.832702 2.889048 3.887067 3.185666 18 H 3.901832 3.511523 3.655113 4.435347 4.053414 19 C 4.485935 3.494790 3.342723 4.581284 2.947655 20 C 5.089148 2.943833 2.416071 3.968793 3.475669 21 O 6.111256 3.466776 2.684888 4.296186 4.324732 22 O 5.109123 4.351021 4.195792 5.353636 3.479632 23 O 5.406257 3.352542 2.770813 4.396646 3.341332 11 12 13 14 15 11 H 0.000000 12 H 1.800566 0.000000 13 H 2.487851 2.592038 0.000000 14 H 4.168539 4.215021 4.883701 0.000000 15 C 2.889959 3.888082 2.558995 3.667870 0.000000 16 H 3.664549 4.439926 2.507421 4.403654 1.092574 17 C 3.395619 4.274236 3.664222 2.561819 1.409668 18 H 4.417601 5.076442 4.410784 2.499397 2.234770 19 C 2.418626 3.968788 2.943910 4.464232 1.487947 20 C 3.311592 4.562495 4.446954 2.961637 2.329408 21 O 4.155225 5.326735 5.586531 3.115948 3.538230 22 O 2.704124 4.303876 3.096238 5.606591 2.503034 23 O 2.748076 4.382888 4.091620 4.114988 2.359752 16 17 18 19 20 16 H 0.000000 17 C 2.233548 0.000000 18 H 2.694065 1.092592 0.000000 19 C 2.248509 2.330323 3.345751 0.000000 20 C 3.346117 1.488309 2.247444 2.279794 0.000000 21 O 4.533398 2.503352 2.930759 3.406839 1.220508 22 O 2.931642 3.539131 4.532687 1.220612 3.407204 23 O 3.342594 2.360576 3.341418 1.409668 1.409766 21 22 23 21 O 0.000000 22 O 4.438133 0.000000 23 O 2.234058 2.234523 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 2.312132 -0.678609 -0.670662 2 6 0 1.382102 -1.352036 0.122259 3 6 0 1.358974 1.359900 0.146260 4 6 0 2.300220 0.718115 -0.657809 5 1 0 2.924930 -1.222829 -1.403557 6 1 0 2.904387 1.286489 -1.379496 7 6 0 0.974100 -0.772617 1.432735 8 1 0 -0.032022 -1.170425 1.737482 9 1 0 1.706510 -1.140918 2.204885 10 6 0 0.959256 0.749159 1.444954 11 1 0 -0.055334 1.122059 1.753189 12 1 0 1.682147 1.118355 2.225612 13 1 0 1.190167 2.445254 0.053986 14 1 0 1.232313 -2.438053 0.008402 15 6 0 -0.295181 0.708111 -1.096896 16 1 0 0.063637 1.353560 -1.902106 17 6 0 -0.289284 -0.701537 -1.101631 18 1 0 0.068992 -1.340481 -1.912276 19 6 0 -1.430812 1.136484 -0.236184 20 6 0 -1.419681 -1.143280 -0.240160 21 8 0 -1.875151 -2.225026 0.094522 22 8 0 -1.896996 2.213048 0.100824 23 8 0 -2.077439 -0.007416 0.274238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198843 0.8808141 0.6753115 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5443230623 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504142314053E-01 A.U. after 14 cycles Convg = 0.3683D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000722017 0.000165794 -0.000691829 2 6 -0.000708431 0.000132485 0.001002891 3 6 -0.000005105 -0.000091869 -0.000120000 4 6 -0.000089098 -0.000077513 -0.000251936 5 1 0.000036611 0.000007803 -0.000020504 6 1 0.000037220 -0.000043422 0.000001722 7 6 -0.000035435 -0.000259539 0.000070640 8 1 -0.000009967 0.000029085 0.000009894 9 1 0.000013121 -0.000032369 -0.000020829 10 6 0.000043020 0.000263680 0.000003079 11 1 0.000037095 -0.000019448 -0.000047175 12 1 -0.000001305 0.000056701 0.000065842 13 1 -0.000075776 -0.000055146 0.000031420 14 1 -0.000023521 0.000039822 0.000046248 15 6 -0.000274914 0.000134957 0.000406936 16 1 0.000099644 0.000026462 0.000089965 17 6 0.000147696 -0.000338539 -0.000486876 18 1 -0.000073886 0.000024713 0.000094630 19 6 0.000090120 0.000134586 -0.000088543 20 6 0.000048019 0.000023759 0.000094985 21 8 0.000035106 0.000012763 -0.000039263 22 8 -0.000028716 -0.000179428 -0.000162713 23 8 0.000016484 0.000044663 0.000011420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001002891 RMS 0.000228692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001030658 RMS 0.000103222 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 18 19 27 28 29 30 31 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07968 -0.00035 0.00186 0.00785 0.00806 Eigenvalues --- 0.01072 0.01142 0.01482 0.01782 0.02012 Eigenvalues --- 0.02448 0.02692 0.02896 0.02996 0.03294 Eigenvalues --- 0.03427 0.03567 0.03682 0.03782 0.03847 Eigenvalues --- 0.04054 0.04144 0.04380 0.04606 0.05877 Eigenvalues --- 0.06370 0.06611 0.06746 0.07398 0.08289 Eigenvalues --- 0.09052 0.09633 0.10027 0.10451 0.11879 Eigenvalues --- 0.13461 0.13594 0.15390 0.16437 0.22789 Eigenvalues --- 0.27498 0.30098 0.31324 0.33264 0.33940 Eigenvalues --- 0.35422 0.36893 0.39163 0.39744 0.39903 Eigenvalues --- 0.40138 0.40335 0.40590 0.40735 0.40968 Eigenvalues --- 0.43120 0.44879 0.46338 0.48996 0.52607 Eigenvalues --- 0.67499 0.96230 0.97116 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D69 1 -0.58859 -0.54924 0.15142 0.14444 -0.12583 D4 D74 D81 D30 D29 1 -0.12554 -0.12459 0.11768 0.11720 0.11639 RFO step: Lambda0=1.149863114D-08 Lambda=-3.55295466D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07949860 RMS(Int)= 0.00254254 Iteration 2 RMS(Cart)= 0.00319166 RMS(Int)= 0.00108633 Iteration 3 RMS(Cart)= 0.00000449 RMS(Int)= 0.00108632 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63695 -0.00103 0.00000 0.02808 0.02758 2.66453 R2 2.63963 -0.00010 0.00000 -0.00022 -0.00097 2.63867 R3 2.07769 -0.00003 0.00000 -0.00073 -0.00073 2.07697 R4 2.81534 -0.00012 0.00000 0.00184 0.00226 2.81759 R5 2.08285 -0.00006 0.00000 -0.00001 -0.00001 2.08284 R6 4.10318 -0.00007 0.00000 -0.03996 -0.04016 4.06302 R7 2.63504 -0.00001 0.00000 -0.00059 -0.00080 2.63424 R8 2.81524 -0.00003 0.00000 -0.00437 -0.00409 2.81115 R9 2.08299 -0.00002 0.00000 -0.00078 -0.00078 2.08221 R10 4.09966 0.00002 0.00000 0.03305 0.03320 4.13286 R11 2.07775 -0.00001 0.00000 0.00087 0.00087 2.07862 R12 2.12407 -0.00001 0.00000 0.00026 0.00026 2.12433 R13 2.12817 0.00000 0.00000 0.00061 0.00061 2.12878 R14 2.87597 0.00001 0.00000 -0.00378 -0.00290 2.87307 R15 2.12412 0.00002 0.00000 0.00103 0.00103 2.12515 R16 2.12819 0.00002 0.00000 -0.00046 -0.00046 2.12773 R17 2.06467 0.00004 0.00000 -0.00023 -0.00023 2.06443 R18 2.66389 0.00021 0.00000 -0.00891 -0.00907 2.65481 R19 2.81181 0.00009 0.00000 -0.00511 -0.00507 2.80675 R20 2.06470 0.00000 0.00000 0.00051 0.00051 2.06521 R21 2.81250 0.00005 0.00000 0.00157 0.00152 2.81402 R22 2.30662 -0.00023 0.00000 0.00178 0.00178 2.30840 R23 2.66389 -0.00002 0.00000 0.00454 0.00457 2.66845 R24 2.30643 0.00004 0.00000 -0.00064 -0.00064 2.30578 R25 2.66407 0.00000 0.00000 -0.00143 -0.00146 2.66261 A1 2.06196 0.00014 0.00000 -0.00631 -0.00695 2.05501 A2 2.10758 -0.00010 0.00000 0.00247 0.00279 2.11036 A3 2.10114 -0.00003 0.00000 0.00206 0.00218 2.10332 A4 2.08825 0.00006 0.00000 -0.01767 -0.01687 2.07138 A5 2.10295 -0.00005 0.00000 0.01648 0.01590 2.11886 A6 1.61898 0.00010 0.00000 -0.04009 -0.03980 1.57918 A7 2.02290 -0.00003 0.00000 -0.00606 -0.00621 2.01669 A8 1.74009 0.00004 0.00000 0.05600 0.05336 1.79345 A9 1.70354 -0.00010 0.00000 0.00460 0.00657 1.71011 A10 2.08876 -0.00004 0.00000 0.01100 0.01123 2.09999 A11 2.10400 0.00006 0.00000 -0.00706 -0.00788 2.09613 A12 1.61679 -0.00006 0.00000 0.02176 0.02155 1.63834 A13 2.02145 -0.00003 0.00000 0.00387 0.00440 2.02585 A14 1.74344 0.00010 0.00000 -0.05486 -0.05655 1.68689 A15 1.70226 -0.00003 0.00000 0.01190 0.01357 1.71583 A16 2.06154 -0.00004 0.00000 0.00901 0.00868 2.07022 A17 2.10154 -0.00001 0.00000 -0.00216 -0.00216 2.09938 A18 2.10771 0.00005 0.00000 -0.00492 -0.00478 2.10293 A19 1.92408 0.00001 0.00000 -0.00293 -0.00232 1.92176 A20 1.87319 -0.00006 0.00000 -0.01186 -0.01132 1.86187 A21 1.98081 0.00009 0.00000 0.00570 0.00379 1.98460 A22 1.85511 0.00001 0.00000 0.01127 0.01097 1.86609 A23 1.92089 -0.00004 0.00000 0.00213 0.00210 1.92299 A24 1.90482 -0.00001 0.00000 -0.00424 -0.00309 1.90173 A25 1.98265 -0.00022 0.00000 0.00341 0.00167 1.98432 A26 1.92328 0.00010 0.00000 -0.00828 -0.00767 1.91561 A27 1.87304 0.00002 0.00000 0.01530 0.01579 1.88883 A28 1.92062 0.00005 0.00000 0.00242 0.00234 1.92296 A29 1.90404 0.00009 0.00000 -0.00542 -0.00437 1.89967 A30 1.85516 -0.00004 0.00000 -0.00793 -0.00817 1.84699 A31 1.56521 0.00005 0.00000 -0.04769 -0.04581 1.51940 A32 1.87462 -0.00004 0.00000 -0.01275 -0.01762 1.85701 A33 1.73551 0.00001 0.00000 0.07493 0.07698 1.81250 A34 2.19802 0.00001 0.00000 0.00691 0.00704 2.20506 A35 2.10237 0.00006 0.00000 -0.01303 -0.01273 2.08964 A36 1.86819 -0.00008 0.00000 0.00318 0.00305 1.87124 A37 1.87644 -0.00011 0.00000 0.02152 0.01660 1.89304 A38 1.56139 0.00003 0.00000 0.03613 0.03797 1.59937 A39 1.74108 0.00010 0.00000 -0.07313 -0.07124 1.66984 A40 2.20019 -0.00005 0.00000 -0.00329 -0.00317 2.19702 A41 1.86678 -0.00001 0.00000 0.00168 0.00185 1.86863 A42 2.10011 0.00005 0.00000 0.00511 0.00518 2.10529 A43 2.35340 0.00006 0.00000 0.00122 0.00119 2.35459 A44 1.90279 0.00004 0.00000 -0.00231 -0.00228 1.90051 A45 2.02700 -0.00010 0.00000 0.00111 0.00108 2.02807 A46 2.35353 0.00003 0.00000 -0.00280 -0.00275 2.35078 A47 1.90332 0.00001 0.00000 -0.00273 -0.00283 1.90049 A48 2.02632 -0.00004 0.00000 0.00554 0.00559 2.03191 A49 1.88354 0.00003 0.00000 0.00038 0.00035 1.88388 D1 -0.59969 -0.00002 0.00000 -0.01351 -0.01366 -0.61335 D2 2.94849 0.00004 0.00000 0.00833 0.00756 2.95605 D3 1.19450 0.00010 0.00000 0.02470 0.02213 1.21664 D4 2.71055 -0.00004 0.00000 -0.00182 -0.00110 2.70945 D5 -0.02446 0.00002 0.00000 0.02002 0.02012 -0.00434 D6 -1.77845 0.00008 0.00000 0.03639 0.03469 -1.74376 D7 -0.00059 -0.00002 0.00000 -0.00035 -0.00038 -0.00097 D8 -2.97495 0.00001 0.00000 -0.01282 -0.01201 -2.98696 D9 2.97301 0.00000 0.00000 -0.01194 -0.01282 2.96018 D10 -0.00135 0.00003 0.00000 -0.02442 -0.02445 -0.02580 D11 2.73927 0.00007 0.00000 0.06623 0.06542 2.80470 D12 -1.53060 0.00005 0.00000 0.07147 0.07095 -1.45965 D13 0.57545 0.00005 0.00000 0.06149 0.06165 0.63710 D14 -0.79087 0.00001 0.00000 0.05064 0.05064 -0.74023 D15 1.22244 -0.00001 0.00000 0.05588 0.05617 1.27861 D16 -2.95469 -0.00001 0.00000 0.04591 0.04687 -2.90783 D17 1.01435 -0.00009 0.00000 0.08440 0.08549 1.09985 D18 3.02766 -0.00011 0.00000 0.08965 0.09102 3.11868 D19 -1.14947 -0.00010 0.00000 0.07967 0.08172 -1.06776 D20 -1.02755 -0.00002 0.00000 -0.13690 -0.13774 -1.16529 D21 1.20477 -0.00008 0.00000 -0.12122 -0.12069 1.08408 D22 -2.97155 -0.00001 0.00000 -0.11566 -0.11579 -3.08734 D23 1.07921 0.00008 0.00000 -0.15533 -0.15702 0.92219 D24 -2.97166 0.00001 0.00000 -0.13965 -0.13996 -3.11162 D25 -0.86480 0.00008 0.00000 -0.13409 -0.13506 -0.99986 D26 3.13924 0.00003 0.00000 -0.14687 -0.14759 2.99165 D27 -0.91162 -0.00004 0.00000 -0.13119 -0.13054 -1.04216 D28 1.19524 0.00003 0.00000 -0.12563 -0.12564 1.06960 D29 0.59882 0.00005 0.00000 -0.02624 -0.02603 0.57279 D30 -2.71062 0.00002 0.00000 -0.01344 -0.01411 -2.72474 D31 -2.94937 0.00004 0.00000 -0.00335 -0.00251 -2.95189 D32 0.02437 0.00000 0.00000 0.00945 0.00941 0.03377 D33 -1.19805 -0.00002 0.00000 0.02274 0.02510 -1.17295 D34 1.77569 -0.00006 0.00000 0.03554 0.03702 1.81271 D35 -0.57156 0.00005 0.00000 0.07194 0.07163 -0.49992 D36 -2.73577 0.00006 0.00000 0.07264 0.07326 -2.66251 D37 1.53455 0.00004 0.00000 0.07785 0.07826 1.61280 D38 2.95807 0.00004 0.00000 0.05268 0.05189 3.00996 D39 0.79385 0.00005 0.00000 0.05338 0.05352 0.84737 D40 -1.21901 0.00003 0.00000 0.05859 0.05851 -1.16050 D41 1.15293 0.00003 0.00000 0.06744 0.06539 1.21832 D42 -1.01128 0.00004 0.00000 0.06814 0.06702 -0.94427 D43 -3.02415 0.00002 0.00000 0.07335 0.07201 -2.95214 D44 -1.18650 -0.00011 0.00000 -0.11996 -0.12035 -1.30686 D45 1.04457 -0.00009 0.00000 -0.13428 -0.13288 0.91169 D46 2.98730 -0.00018 0.00000 -0.10457 -0.10389 2.88341 D47 2.98938 -0.00007 0.00000 -0.12764 -0.12755 2.86183 D48 -1.06274 -0.00005 0.00000 -0.14196 -0.14007 -1.20282 D49 0.87999 -0.00014 0.00000 -0.11226 -0.11108 0.76891 D50 0.93038 -0.00006 0.00000 -0.12157 -0.12210 0.80828 D51 -3.12173 -0.00004 0.00000 -0.13589 -0.13463 3.02683 D52 -1.17900 -0.00013 0.00000 -0.10619 -0.10563 -1.28463 D53 -0.00281 0.00001 0.00000 -0.08666 -0.08669 -0.08950 D54 2.16285 0.00002 0.00000 -0.09317 -0.09375 2.06910 D55 -2.09137 0.00006 0.00000 -0.10449 -0.10478 -2.19615 D56 -2.16837 -0.00003 0.00000 -0.08863 -0.08807 -2.25644 D57 -0.00271 -0.00002 0.00000 -0.09514 -0.09513 -0.09784 D58 2.02625 0.00002 0.00000 -0.10646 -0.10615 1.92010 D59 2.08531 -0.00002 0.00000 -0.10097 -0.10072 1.98458 D60 -2.03222 0.00000 0.00000 -0.10748 -0.10778 -2.14000 D61 -0.00326 0.00003 0.00000 -0.11880 -0.11881 -0.12206 D62 -0.00917 -0.00008 0.00000 0.15408 0.15419 0.14502 D63 -1.79929 0.00000 0.00000 0.09010 0.09109 -1.70819 D64 1.84750 -0.00002 0.00000 0.08127 0.08146 1.92896 D65 1.78349 -0.00003 0.00000 0.08377 0.08292 1.86640 D66 -0.00663 0.00004 0.00000 0.01979 0.01982 0.01319 D67 -2.64303 0.00003 0.00000 0.01096 0.01019 -2.63284 D68 -1.85941 -0.00004 0.00000 0.07369 0.07352 -1.78589 D69 2.63366 0.00004 0.00000 0.00970 0.01043 2.64408 D70 -0.00274 0.00002 0.00000 0.00087 0.00079 -0.00195 D71 1.20897 0.00004 0.00000 -0.03078 -0.02862 1.18035 D72 -1.93549 0.00004 0.00000 -0.02354 -0.02094 -1.95643 D73 -0.45313 -0.00004 0.00000 -0.01697 -0.01724 -0.47037 D74 2.68560 -0.00004 0.00000 -0.00973 -0.00956 2.67603 D75 -3.12641 -0.00002 0.00000 -0.01407 -0.01499 -3.14140 D76 0.01232 -0.00002 0.00000 -0.00684 -0.00731 0.00501 D77 -1.20130 -0.00007 0.00000 0.00174 -0.00085 -1.20215 D78 1.94388 -0.00010 0.00000 0.00024 -0.00289 1.94099 D79 3.13031 0.00002 0.00000 0.00683 0.00800 3.13831 D80 -0.00769 -0.00001 0.00000 0.00533 0.00596 -0.00174 D81 0.45915 0.00004 0.00000 0.00145 0.00181 0.46096 D82 -2.67885 0.00001 0.00000 -0.00005 -0.00024 -2.67909 D83 -0.01711 0.00001 0.00000 0.01017 0.01103 -0.00608 D84 3.12221 0.00001 0.00000 0.01588 0.01710 3.13931 D85 0.01541 0.00000 0.00000 -0.00963 -0.01054 0.00487 D86 -3.12335 -0.00003 0.00000 -0.01080 -0.01214 -3.13549 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.325789 0.001800 NO RMS Displacement 0.079435 0.001200 NO Predicted change in Energy=-1.030785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.158245 2.735803 -0.032252 2 6 0 -1.168981 2.959885 -1.011674 3 6 0 -1.550478 4.864744 0.892687 4 6 0 -2.345510 3.720674 0.939695 5 1 0 -2.640834 1.753488 0.068484 6 1 0 -2.998417 3.529911 1.804121 7 6 0 -0.945199 4.351680 -1.497401 8 1 0 0.065064 4.433609 -1.983573 9 1 0 -1.711920 4.540936 -2.300727 10 6 0 -1.093282 5.408377 -0.414364 11 1 0 -0.124115 5.962188 -0.277655 12 1 0 -1.840857 6.177625 -0.756626 13 1 0 -1.547784 5.570910 1.738510 14 1 0 -0.849395 2.159496 -1.698746 15 6 0 0.289490 3.785812 1.375854 16 1 0 -0.078077 3.732825 2.403246 17 6 0 0.374192 2.718818 0.465909 18 1 0 0.071434 1.686661 0.659138 19 6 0 1.367036 4.746934 1.027783 20 6 0 1.506606 3.017660 -0.453764 21 8 0 2.013162 2.445912 -1.405243 22 8 0 1.743720 5.819347 1.475250 23 8 0 2.079170 4.251553 -0.086419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410008 0.000000 3 C 2.399434 2.720408 0.000000 4 C 1.396323 2.402261 1.393981 0.000000 5 H 1.099083 2.188261 3.398250 2.171645 0.000000 6 H 2.169968 3.405946 2.170027 1.099959 2.509179 7 C 2.495836 1.491007 2.518357 2.880707 3.475309 8 H 3.410762 2.153907 3.326970 3.855468 4.326184 9 H 2.933205 2.110963 3.213847 3.402146 3.774375 10 C 2.902207 2.521432 1.487598 2.499978 3.998283 11 H 3.821971 3.262568 2.146764 3.382443 4.915978 12 H 3.531514 3.297017 2.127959 3.028001 4.570969 13 H 3.397953 3.811096 1.101859 2.167451 4.307720 14 H 2.196001 1.102192 3.811222 3.411306 2.548961 15 C 3.012754 2.917119 2.187014 2.671648 3.798204 16 H 3.354519 3.667313 2.393950 2.698774 3.992069 17 C 2.581025 2.150058 2.914017 2.936830 3.190641 18 H 2.559334 2.439537 3.575662 3.171363 2.776642 19 C 4.194750 3.712723 2.923015 3.852787 5.093525 20 C 3.699763 2.733746 3.817121 4.156290 4.367165 21 O 4.401111 3.247322 4.881676 5.110946 4.930619 22 O 5.196743 4.779659 3.478848 4.627423 6.142843 23 O 4.500680 3.615935 3.809068 4.573023 5.342543 6 7 8 9 10 6 H 0.000000 7 C 3.973796 0.000000 8 H 4.954615 1.124147 0.000000 9 H 4.418939 1.126504 1.808252 0.000000 10 C 3.475607 1.520364 2.180448 2.166456 0.000000 11 H 4.302484 2.180756 2.298369 2.938350 1.124580 12 H 3.861057 2.164493 2.859988 2.253802 1.125946 13 H 2.504859 3.510093 4.212912 4.171717 2.206322 14 H 4.332021 2.203495 2.467580 2.603380 3.502049 15 C 3.325542 3.178091 3.428667 4.253599 2.783821 16 H 2.988062 4.043505 4.444746 5.044784 3.431770 17 C 3.717953 2.874304 3.005999 3.914876 3.187804 18 H 3.759328 3.575826 3.811782 4.481968 4.044767 19 C 4.597937 3.446624 3.295690 4.538875 2.927535 20 C 5.065143 2.979956 2.534417 4.011303 3.532208 21 O 6.049049 3.520276 2.842620 4.366606 4.405455 22 O 5.276129 4.268605 4.086761 5.275773 3.433383 23 O 5.465968 3.338818 2.772898 4.399917 3.392675 11 12 13 14 15 11 H 0.000000 12 H 1.795280 0.000000 13 H 2.498970 2.584511 0.000000 14 H 4.123833 4.244520 4.892874 0.000000 15 C 2.764375 3.847937 2.587213 3.659936 0.000000 16 H 3.487034 4.366833 2.445500 4.460565 1.092450 17 C 3.364617 4.285369 3.667143 2.548674 1.404867 18 H 4.381318 5.082323 4.344456 2.575096 2.228826 19 C 2.324767 3.939743 3.111309 4.363641 1.485266 20 C 3.370535 4.613308 4.544716 2.799494 2.327859 21 O 4.266568 5.403689 5.685871 2.891783 3.535658 22 O 2.565519 4.237785 3.311348 5.494817 2.501985 23 O 2.795945 4.418772 4.269176 3.943704 2.357565 16 17 18 19 20 16 H 0.000000 17 C 2.232942 0.000000 18 H 2.692778 1.092862 0.000000 19 C 2.238005 2.326950 3.343614 0.000000 20 C 3.344426 1.489116 2.251627 2.281413 0.000000 21 O 4.531447 2.502381 2.934014 3.410542 1.220167 22 O 2.921249 3.536617 4.532293 1.221552 3.409805 23 O 3.334850 2.358240 3.341487 1.412085 1.408994 21 22 23 21 O 0.000000 22 O 4.444086 0.000000 23 O 2.236961 2.238150 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 2.254525 -0.820372 -0.612411 2 6 0 1.273539 -1.352584 0.249297 3 6 0 1.460690 1.352156 0.025740 4 6 0 2.341632 0.569179 -0.718620 5 1 0 2.810156 -1.468826 -1.304338 6 1 0 2.987419 1.027779 -1.481873 7 6 0 0.952622 -0.619745 1.507495 8 1 0 -0.049501 -0.945112 1.899402 9 1 0 1.720433 -0.934065 2.269518 10 6 0 0.992494 0.893020 1.361006 11 1 0 -0.019976 1.330765 1.580012 12 1 0 1.685170 1.315823 2.141514 13 1 0 1.383213 2.433900 -0.168989 14 1 0 1.033544 -2.428328 0.251363 15 6 0 -0.299705 0.701948 -1.097321 16 1 0 0.047150 1.348977 -1.906328 17 6 0 -0.279583 -0.702743 -1.087963 18 1 0 0.098595 -1.343251 -1.888637 19 6 0 -1.440955 1.130861 -0.249031 20 6 0 -1.410473 -1.150259 -0.228729 21 8 0 -1.848647 -2.235435 0.116531 22 8 0 -1.910707 2.208101 0.084250 23 8 0 -2.086261 -0.015969 0.263167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2184450 0.8823557 0.6754148 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5797101270 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.489391610558E-01 A.U. after 15 cycles Convg = 0.6978D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009705600 0.003178752 -0.008927875 2 6 -0.011394975 -0.001040637 0.011444935 3 6 0.000815391 -0.001104871 -0.001039525 4 6 -0.000847161 0.000028784 -0.001129219 5 1 0.000095163 0.000317465 -0.000784410 6 1 0.000298032 -0.000211760 -0.000046687 7 6 0.000507700 -0.002319574 0.000420495 8 1 -0.000097692 0.000006197 0.000682003 9 1 0.000777597 0.000242303 -0.000671531 10 6 -0.000182004 0.002077064 -0.000853560 11 1 -0.000517337 0.000985430 -0.001137120 12 1 -0.000789957 -0.000187387 0.000716661 13 1 0.000418565 0.000219337 -0.000077438 14 1 -0.001018645 -0.000735478 0.001268995 15 6 -0.003538538 0.001701952 0.007031458 16 1 0.000010569 -0.000846003 0.000518275 17 6 0.002462421 -0.003294978 -0.006000876 18 1 0.000324244 -0.000252967 -0.000217632 19 6 0.001267215 0.002115753 -0.001218867 20 6 0.000951302 0.000559346 0.001534051 21 8 0.000507830 0.000112889 -0.000662855 22 8 0.000184672 -0.002487971 -0.000950333 23 8 0.000060007 0.000936355 0.000101056 ------------------------------------------------------------------- Cartesian Forces: Max 0.011444935 RMS 0.002973814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013285033 RMS 0.001319094 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 21 36 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08120 -0.00350 0.00396 0.00598 0.00792 Eigenvalues --- 0.01057 0.01164 0.01469 0.01794 0.02013 Eigenvalues --- 0.02569 0.02702 0.02896 0.02997 0.03323 Eigenvalues --- 0.03477 0.03552 0.03683 0.03771 0.03852 Eigenvalues --- 0.04102 0.04191 0.04396 0.04604 0.06060 Eigenvalues --- 0.06494 0.06602 0.06849 0.07404 0.08312 Eigenvalues --- 0.09008 0.09621 0.10073 0.10486 0.11864 Eigenvalues --- 0.13490 0.13652 0.15395 0.16341 0.22791 Eigenvalues --- 0.27587 0.30147 0.31421 0.33268 0.33927 Eigenvalues --- 0.35482 0.37319 0.39154 0.39746 0.39905 Eigenvalues --- 0.40144 0.40356 0.40593 0.40742 0.40969 Eigenvalues --- 0.43315 0.44855 0.46428 0.48927 0.52686 Eigenvalues --- 0.67740 0.96244 0.97135 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D69 1 -0.58654 -0.55037 0.15014 0.14618 -0.12649 D4 D74 D81 D30 D29 1 -0.12588 -0.12017 0.11998 0.11610 0.11395 RFO step: Lambda0=7.870446463D-06 Lambda=-3.67506009D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07687736 RMS(Int)= 0.00326469 Iteration 2 RMS(Cart)= 0.00383968 RMS(Int)= 0.00068194 Iteration 3 RMS(Cart)= 0.00001006 RMS(Int)= 0.00068186 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66453 -0.01329 0.00000 -0.06853 -0.06821 2.59632 R2 2.63867 0.00003 0.00000 0.00552 0.00634 2.64500 R3 2.07697 -0.00040 0.00000 0.00134 0.00134 2.07830 R4 2.81759 -0.00024 0.00000 -0.00569 -0.00612 2.81147 R5 2.08284 -0.00055 0.00000 0.00136 0.00136 2.08420 R6 4.06302 0.00038 0.00000 0.03279 0.03277 4.09579 R7 2.63424 -0.00044 0.00000 -0.00899 -0.00854 2.62570 R8 2.81115 0.00002 0.00000 0.00442 0.00452 2.81567 R9 2.08221 0.00008 0.00000 -0.00037 -0.00037 2.08184 R10 4.13286 0.00068 0.00000 -0.02400 -0.02425 4.10861 R11 2.07862 -0.00018 0.00000 -0.00172 -0.00172 2.07691 R12 2.12433 -0.00038 0.00000 -0.00093 -0.00093 2.12340 R13 2.12878 -0.00001 0.00000 -0.00072 -0.00072 2.12806 R14 2.87307 -0.00009 0.00000 0.00813 0.00773 2.88080 R15 2.12515 -0.00010 0.00000 -0.00142 -0.00142 2.12373 R16 2.12773 0.00018 0.00000 0.00175 0.00175 2.12948 R17 2.06443 0.00052 0.00000 -0.00069 -0.00069 2.06374 R18 2.65481 0.00364 0.00000 0.02205 0.02142 2.67623 R19 2.80675 0.00154 0.00000 0.01251 0.01246 2.81920 R20 2.06521 0.00011 0.00000 -0.00156 -0.00156 2.06365 R21 2.81402 0.00099 0.00000 -0.00123 -0.00134 2.81268 R22 2.30840 -0.00248 0.00000 -0.00430 -0.00430 2.30409 R23 2.66845 -0.00042 0.00000 -0.01314 -0.01290 2.65555 R24 2.30578 0.00067 0.00000 0.00012 0.00012 2.30590 R25 2.66261 0.00038 0.00000 -0.00451 -0.00431 2.65831 A1 2.05501 0.00182 0.00000 0.01212 0.01094 2.06595 A2 2.11036 -0.00149 0.00000 -0.00498 -0.00451 2.10586 A3 2.10332 -0.00025 0.00000 -0.00468 -0.00412 2.09920 A4 2.07138 0.00027 0.00000 0.02818 0.02701 2.09839 A5 2.11886 -0.00055 0.00000 -0.02275 -0.02243 2.09643 A6 1.57918 0.00101 0.00000 0.00571 0.00623 1.58541 A7 2.01669 0.00003 0.00000 0.00387 0.00451 2.02120 A8 1.79345 0.00066 0.00000 -0.03262 -0.03290 1.76055 A9 1.71011 -0.00107 0.00000 0.00247 0.00244 1.71255 A10 2.09999 -0.00099 0.00000 -0.00857 -0.00979 2.09020 A11 2.09613 0.00107 0.00000 0.00433 0.00484 2.10097 A12 1.63834 -0.00112 0.00000 0.00264 0.00274 1.64108 A13 2.02585 -0.00024 0.00000 0.00254 0.00323 2.02908 A14 1.68689 0.00216 0.00000 0.01630 0.01627 1.70316 A15 1.71583 -0.00058 0.00000 -0.01460 -0.01456 1.70127 A16 2.07022 -0.00041 0.00000 -0.00624 -0.00725 2.06297 A17 2.09938 0.00004 0.00000 -0.00264 -0.00221 2.09716 A18 2.10293 0.00035 0.00000 0.00773 0.00828 2.11120 A19 1.92176 0.00014 0.00000 -0.00065 0.00052 1.92228 A20 1.86187 -0.00066 0.00000 0.01257 0.01385 1.87572 A21 1.98460 0.00121 0.00000 0.01242 0.00819 1.99279 A22 1.86609 0.00005 0.00000 -0.01799 -0.01861 1.84748 A23 1.92299 -0.00061 0.00000 -0.01241 -0.01077 1.91222 A24 1.90173 -0.00021 0.00000 0.00504 0.00563 1.90737 A25 1.98432 -0.00234 0.00000 -0.01478 -0.01830 1.96602 A26 1.91561 0.00120 0.00000 0.01327 0.01466 1.93027 A27 1.88883 0.00028 0.00000 -0.01855 -0.01773 1.87110 A28 1.92296 0.00055 0.00000 0.00714 0.00842 1.93138 A29 1.89967 0.00097 0.00000 0.00906 0.00954 1.90921 A30 1.84699 -0.00055 0.00000 0.00471 0.00419 1.85118 A31 1.51940 0.00083 0.00000 -0.00227 -0.00184 1.51756 A32 1.85701 -0.00048 0.00000 0.02817 0.02757 1.88458 A33 1.81250 0.00020 0.00000 0.00017 0.00082 1.81331 A34 2.20506 -0.00011 0.00000 -0.00876 -0.00847 2.19659 A35 2.08964 0.00072 0.00000 0.00962 0.00948 2.09912 A36 1.87124 -0.00086 0.00000 -0.01345 -0.01405 1.85719 A37 1.89304 -0.00114 0.00000 -0.04504 -0.04574 1.84730 A38 1.59937 -0.00043 0.00000 0.03955 0.03925 1.63862 A39 1.66984 0.00211 0.00000 0.03146 0.03192 1.70175 A40 2.19702 -0.00003 0.00000 -0.01513 -0.01426 2.18276 A41 1.86863 -0.00047 0.00000 -0.00128 -0.00153 1.86710 A42 2.10529 0.00037 0.00000 0.00361 0.00267 2.10796 A43 2.35459 0.00056 0.00000 -0.00113 -0.00095 2.35364 A44 1.90051 0.00050 0.00000 0.00940 0.00897 1.90948 A45 2.02807 -0.00105 0.00000 -0.00823 -0.00804 2.02003 A46 2.35078 0.00041 0.00000 0.00537 0.00559 2.35637 A47 1.90049 0.00029 0.00000 0.00553 0.00496 1.90545 A48 2.03191 -0.00070 0.00000 -0.01087 -0.01066 2.02126 A49 1.88388 0.00054 0.00000 -0.00004 -0.00029 1.88359 D1 -0.61335 -0.00039 0.00000 0.02627 0.02642 -0.58693 D2 2.95605 0.00028 0.00000 0.00022 0.00013 2.95618 D3 1.21664 0.00097 0.00000 -0.00367 -0.00393 1.21270 D4 2.70945 -0.00080 0.00000 0.01147 0.01185 2.72130 D5 -0.00434 -0.00013 0.00000 -0.01458 -0.01444 -0.01878 D6 -1.74376 0.00057 0.00000 -0.01847 -0.01850 -1.76226 D7 -0.00097 0.00000 0.00000 0.03002 0.03046 0.02949 D8 -2.98696 0.00009 0.00000 0.03763 0.03806 -2.94890 D9 2.96018 0.00028 0.00000 0.04471 0.04492 3.00510 D10 -0.02580 0.00036 0.00000 0.05232 0.05252 0.02672 D11 2.80470 0.00076 0.00000 -0.13481 -0.13579 2.66891 D12 -1.45965 0.00053 0.00000 -0.14945 -0.14990 -1.60955 D13 0.63710 0.00055 0.00000 -0.12713 -0.12803 0.50907 D14 -0.74023 -0.00002 0.00000 -0.11714 -0.11740 -0.85763 D15 1.27861 -0.00025 0.00000 -0.13178 -0.13151 1.14710 D16 -2.90783 -0.00023 0.00000 -0.10946 -0.10964 -3.01747 D17 1.09985 -0.00089 0.00000 -0.13106 -0.13124 0.96861 D18 3.11868 -0.00112 0.00000 -0.14570 -0.14534 2.97334 D19 -1.06776 -0.00110 0.00000 -0.12338 -0.12347 -1.19123 D20 -1.16529 0.00064 0.00000 -0.04190 -0.04198 -1.20727 D21 1.08408 0.00007 0.00000 -0.05441 -0.05460 1.02948 D22 -3.08734 0.00058 0.00000 -0.04258 -0.04138 -3.12872 D23 0.92219 0.00127 0.00000 -0.01574 -0.01705 0.90514 D24 -3.11162 0.00070 0.00000 -0.02825 -0.02967 -3.14130 D25 -0.99986 0.00121 0.00000 -0.01642 -0.01645 -1.01631 D26 2.99165 0.00113 0.00000 -0.02004 -0.02053 2.97112 D27 -1.04216 0.00056 0.00000 -0.03255 -0.03316 -1.07532 D28 1.06960 0.00107 0.00000 -0.02071 -0.01994 1.04966 D29 0.57279 0.00082 0.00000 0.01267 0.01278 0.58557 D30 -2.72474 0.00070 0.00000 0.00409 0.00413 -2.72060 D31 -2.95189 0.00029 0.00000 0.00812 0.00835 -2.94354 D32 0.03377 0.00017 0.00000 -0.00047 -0.00030 0.03347 D33 -1.17295 -0.00086 0.00000 -0.00655 -0.00614 -1.17909 D34 1.81271 -0.00098 0.00000 -0.01513 -0.01479 1.79792 D35 -0.49992 0.00001 0.00000 -0.11018 -0.10974 -0.60966 D36 -2.66251 0.00007 0.00000 -0.11901 -0.11859 -2.78109 D37 1.61280 -0.00007 0.00000 -0.12144 -0.12141 1.49140 D38 3.00996 0.00023 0.00000 -0.10631 -0.10597 2.90398 D39 0.84737 0.00029 0.00000 -0.11514 -0.11482 0.73255 D40 -1.16050 0.00015 0.00000 -0.11757 -0.11764 -1.27814 D41 1.21832 -0.00019 0.00000 -0.09890 -0.09879 1.11953 D42 -0.94427 -0.00013 0.00000 -0.10773 -0.10764 -1.05190 D43 -2.95214 -0.00028 0.00000 -0.11016 -0.11046 -3.06260 D44 -1.30686 -0.00054 0.00000 -0.04865 -0.04925 -1.35611 D45 0.91169 -0.00045 0.00000 -0.05418 -0.05426 0.85743 D46 2.88341 -0.00151 0.00000 -0.05803 -0.05865 2.82477 D47 2.86183 0.00034 0.00000 -0.04284 -0.04231 2.81952 D48 -1.20282 0.00043 0.00000 -0.04836 -0.04731 -1.25013 D49 0.76891 -0.00063 0.00000 -0.05221 -0.05170 0.71721 D50 0.80828 0.00023 0.00000 -0.04610 -0.04614 0.76214 D51 3.02683 0.00031 0.00000 -0.05163 -0.05115 2.97568 D52 -1.28463 -0.00075 0.00000 -0.05548 -0.05554 -1.34017 D53 -0.08950 0.00064 0.00000 0.16284 0.16237 0.07287 D54 2.06910 0.00092 0.00000 0.17496 0.17460 2.24369 D55 -2.19615 0.00112 0.00000 0.18975 0.19001 -2.00613 D56 -2.25644 0.00002 0.00000 0.16416 0.16406 -2.09237 D57 -0.09784 0.00030 0.00000 0.17628 0.17629 0.07845 D58 1.92010 0.00050 0.00000 0.19107 0.19171 2.11181 D59 1.98458 0.00043 0.00000 0.19007 0.18933 2.17391 D60 -2.14000 0.00071 0.00000 0.20219 0.20155 -1.93845 D61 -0.12206 0.00092 0.00000 0.21698 0.21697 0.09490 D62 0.14502 -0.00192 0.00000 0.05037 0.05004 0.19507 D63 -1.70819 -0.00036 0.00000 0.04353 0.04323 -1.66497 D64 1.92896 -0.00019 0.00000 0.06777 0.06749 1.99646 D65 1.86640 -0.00126 0.00000 0.06603 0.06572 1.93213 D66 0.01319 0.00030 0.00000 0.05919 0.05890 0.07209 D67 -2.63284 0.00048 0.00000 0.08344 0.08317 -2.54967 D68 -1.78589 -0.00156 0.00000 0.04352 0.04322 -1.74267 D69 2.64408 -0.00001 0.00000 0.03668 0.03640 2.68048 D70 -0.00195 0.00017 0.00000 0.06092 0.06067 0.05872 D71 1.18035 0.00102 0.00000 -0.06674 -0.06610 1.11425 D72 -1.95643 0.00067 0.00000 -0.08065 -0.08012 -2.03655 D73 -0.47037 -0.00029 0.00000 -0.06696 -0.06719 -0.53756 D74 2.67603 -0.00065 0.00000 -0.08087 -0.08121 2.59482 D75 -3.14140 0.00023 0.00000 -0.04045 -0.04051 3.10128 D76 0.00501 -0.00012 0.00000 -0.05436 -0.05453 -0.04952 D77 -1.20215 -0.00042 0.00000 -0.06742 -0.06787 -1.27002 D78 1.94099 -0.00071 0.00000 -0.08525 -0.08614 1.85485 D79 3.13831 0.00013 0.00000 -0.03051 -0.03023 3.10808 D80 -0.00174 -0.00017 0.00000 -0.04834 -0.04850 -0.05024 D81 0.46096 0.00041 0.00000 -0.00150 -0.00151 0.45944 D82 -2.67909 0.00012 0.00000 -0.01934 -0.01979 -2.69887 D83 -0.00608 0.00002 0.00000 0.02373 0.02425 0.01817 D84 3.13931 -0.00027 0.00000 0.01274 0.01320 -3.13067 D85 0.00487 0.00009 0.00000 0.01413 0.01408 0.01894 D86 -3.13549 -0.00014 0.00000 -0.00004 -0.00029 -3.13578 Item Value Threshold Converged? Maximum Force 0.013285 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.343343 0.001800 NO RMS Displacement 0.077146 0.001200 NO Predicted change in Energy=-2.661367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.158086 2.759499 -0.059163 2 6 0 -1.191798 2.992202 -1.007729 3 6 0 -1.558682 4.858647 0.921636 4 6 0 -2.340791 3.710597 0.951344 5 1 0 -2.662949 1.784200 -0.000487 6 1 0 -2.970310 3.477630 1.821601 7 6 0 -0.895772 4.381440 -1.450261 8 1 0 0.167245 4.455674 -1.806748 9 1 0 -1.537757 4.593427 -2.350854 10 6 0 -1.153029 5.443513 -0.387350 11 1 0 -0.253662 6.105785 -0.262736 12 1 0 -1.991213 6.116310 -0.725922 13 1 0 -1.534705 5.538958 1.787813 14 1 0 -0.901399 2.192560 -1.709620 15 6 0 0.289628 3.795252 1.345904 16 1 0 -0.038018 3.759975 2.387084 17 6 0 0.370544 2.690244 0.463843 18 1 0 0.052493 1.673006 0.701778 19 6 0 1.356554 4.749348 0.925185 20 6 0 1.532612 2.934639 -0.433498 21 8 0 2.069692 2.316072 -1.337864 22 8 0 1.715772 5.854740 1.293561 23 8 0 2.090412 4.191132 -0.135284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373914 0.000000 3 C 2.393256 2.709367 0.000000 4 C 1.399676 2.382067 1.389459 0.000000 5 H 1.099789 2.153622 3.394398 2.172733 0.000000 6 H 2.170874 3.376959 2.170216 1.099051 2.506428 7 C 2.481790 1.487767 2.508599 2.881982 3.459829 8 H 3.367228 2.151087 3.253503 3.801638 4.290611 9 H 2.999991 2.118395 3.283286 3.511234 3.831715 10 C 2.884749 2.528893 1.489988 2.491160 3.977448 11 H 3.855633 3.336093 2.158973 3.401033 4.954748 12 H 3.426455 3.237056 2.117368 2.953453 4.443496 13 H 3.394896 3.797184 1.101663 2.166186 4.309194 14 H 2.150509 1.102909 3.803096 3.384821 2.488162 15 C 3.006377 2.894668 2.174181 2.661193 3.817697 16 H 3.388180 3.666802 2.380554 2.714139 4.061335 17 C 2.583079 2.167398 2.938275 2.937706 3.199781 18 H 2.578014 2.492178 3.576664 3.153073 2.806986 19 C 4.157059 3.649359 2.917287 3.840580 5.079899 20 C 3.713765 2.784864 3.885138 4.186067 4.371927 21 O 4.439122 3.347157 4.973442 5.161157 4.946651 22 O 5.139762 4.684445 3.442757 4.601105 6.116948 23 O 4.483871 3.601596 3.857271 4.587726 5.329721 6 7 8 9 10 6 H 0.000000 7 C 3.978148 0.000000 8 H 4.895480 1.123654 0.000000 9 H 4.550449 1.126122 1.795010 0.000000 10 C 3.470831 1.524454 2.175693 2.173939 0.000000 11 H 4.316460 2.189952 2.298696 2.880341 1.123830 12 H 3.796200 2.175875 2.929989 2.272707 1.126871 13 H 2.512205 3.497600 4.122014 4.245303 2.210457 14 H 4.289675 2.204199 2.504619 2.565209 3.518581 15 C 3.309738 3.093111 3.223406 4.200291 2.793241 16 H 2.999638 3.980851 4.256095 5.039039 3.431477 17 C 3.691177 2.850877 2.883340 3.896953 3.259800 18 H 3.694322 3.586934 3.748214 4.514014 4.105631 19 C 4.598106 3.294098 2.994021 4.374218 2.915926 20 C 5.065236 3.004013 2.462436 3.981834 3.675494 21 O 6.060780 3.615572 2.901216 4.384768 4.590239 22 O 5.280989 4.064399 3.737276 5.045604 3.350312 23 O 5.472603 3.268437 2.561708 4.270153 3.485959 11 12 13 14 15 11 H 0.000000 12 H 1.798259 0.000000 13 H 2.483367 2.619274 0.000000 14 H 4.222128 4.189412 4.881751 0.000000 15 C 2.867307 3.857721 2.562028 3.650122 0.000000 16 H 3.545542 4.365557 2.400829 4.470480 1.092085 17 C 3.547319 4.327975 3.673968 2.566996 1.416200 18 H 4.546817 5.094901 4.317899 2.644747 2.230484 19 C 2.417411 3.975209 3.118812 4.310187 1.491857 20 C 3.643639 4.756668 4.596209 2.846679 2.334938 21 O 4.573380 5.595287 5.757476 2.996805 3.543898 22 O 2.522648 4.229476 3.302969 5.411122 2.505617 23 O 3.029327 4.551355 4.319306 3.927309 2.365050 16 17 18 19 20 16 H 0.000000 17 C 2.238326 0.000000 18 H 2.684006 1.092036 0.000000 19 C 2.249630 2.329155 3.348786 0.000000 20 C 3.332227 1.488406 2.251959 2.273805 0.000000 21 O 4.516916 2.504647 2.939858 3.398646 1.220228 22 O 2.942722 3.537245 4.539119 1.219274 3.397539 23 O 3.328430 2.359992 3.345854 1.405257 1.406715 21 22 23 21 O 0.000000 22 O 4.424006 0.000000 23 O 2.227662 2.224757 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 2.169240 -1.051690 -0.496580 2 6 0 1.168947 -1.392739 0.381337 3 6 0 1.590206 1.238122 -0.110375 4 6 0 2.380610 0.304723 -0.769637 5 1 0 2.682415 -1.823093 -1.089139 6 1 0 3.041620 0.605417 -1.594599 7 6 0 0.848312 -0.506475 1.532502 8 1 0 -0.226954 -0.635302 1.832173 9 1 0 1.457090 -0.860231 2.411363 10 6 0 1.135262 0.969768 1.282851 11 1 0 0.236331 1.596229 1.532776 12 1 0 1.956582 1.313282 1.973699 13 1 0 1.591824 2.293036 -0.427890 14 1 0 0.859680 -2.446238 0.485751 15 6 0 -0.234981 0.639030 -1.128631 16 1 0 0.128966 1.204102 -1.989379 17 6 0 -0.339111 -0.770904 -1.045792 18 1 0 -0.006104 -1.470828 -1.815049 19 6 0 -1.322333 1.193072 -0.270528 20 6 0 -1.533356 -1.070093 -0.209361 21 8 0 -2.097424 -2.088312 0.156716 22 8 0 -1.675955 2.314338 0.052494 23 8 0 -2.088900 0.137316 0.251488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2286812 0.8788431 0.6737983 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7534782498 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.485962618227E-01 A.U. after 15 cycles Convg = 0.9828D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016352513 -0.003746408 0.014887307 2 6 0.012121492 0.000848653 -0.015338689 3 6 0.002344096 0.003326944 -0.000672129 4 6 -0.002593871 -0.001379405 0.001091195 5 1 -0.000514218 -0.000577208 0.001052853 6 1 -0.000238381 0.000077308 0.000236461 7 6 0.002612811 0.004600988 -0.002106370 8 1 0.000958783 -0.000363742 0.000088637 9 1 -0.000652160 0.000021551 0.000513239 10 6 -0.002524278 -0.002153394 -0.000518659 11 1 -0.000132992 -0.000772442 -0.000420949 12 1 0.000302625 -0.000431457 -0.000379987 13 1 -0.000340843 0.000781230 -0.000253200 14 1 0.001334627 0.000033064 -0.000792445 15 6 0.003544068 -0.006312638 -0.004059409 16 1 -0.000235249 0.000150598 0.000190849 17 6 0.004942541 0.006376844 0.006955706 18 1 -0.000981532 -0.000195093 -0.001943435 19 6 -0.002917963 -0.001581347 0.004049897 20 6 -0.002999497 -0.000794549 -0.003020073 21 8 0.000087775 -0.001643357 -0.000228990 22 8 0.000814645 0.003657206 0.002176820 23 8 0.001420031 0.000076653 -0.001508627 ------------------------------------------------------------------- Cartesian Forces: Max 0.016352513 RMS 0.004211427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021146615 RMS 0.002030803 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 35 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08087 0.00052 0.00353 0.00615 0.00829 Eigenvalues --- 0.01045 0.01153 0.01471 0.01790 0.02013 Eigenvalues --- 0.02589 0.02705 0.02905 0.03003 0.03310 Eigenvalues --- 0.03489 0.03574 0.03690 0.03811 0.03860 Eigenvalues --- 0.04109 0.04179 0.04399 0.04622 0.06091 Eigenvalues --- 0.06499 0.06605 0.06856 0.07407 0.08319 Eigenvalues --- 0.09033 0.09652 0.10062 0.10512 0.11901 Eigenvalues --- 0.13619 0.13776 0.15434 0.16546 0.22881 Eigenvalues --- 0.27730 0.30200 0.31580 0.33366 0.34108 Eigenvalues --- 0.35580 0.38251 0.39283 0.39766 0.39908 Eigenvalues --- 0.40151 0.40397 0.40600 0.40746 0.41012 Eigenvalues --- 0.43924 0.44938 0.46682 0.49156 0.52882 Eigenvalues --- 0.67924 0.96274 0.97170 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D69 1 0.59083 0.54612 -0.14798 -0.13894 0.12706 D4 D81 R1 D30 D74 1 0.12561 -0.11816 -0.11798 -0.11754 0.11551 RFO step: Lambda0=1.531860222D-05 Lambda=-2.76385006D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05730245 RMS(Int)= 0.00114178 Iteration 2 RMS(Cart)= 0.00154709 RMS(Int)= 0.00040813 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00040813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59632 0.02115 0.00000 0.03995 0.04010 2.63642 R2 2.64500 -0.00169 0.00000 -0.00601 -0.00566 2.63935 R3 2.07830 0.00080 0.00000 -0.00050 -0.00050 2.07780 R4 2.81147 0.00243 0.00000 0.00828 0.00816 2.81963 R5 2.08420 0.00083 0.00000 -0.00096 -0.00096 2.08324 R6 4.09579 0.00186 0.00000 0.01075 0.01081 4.10660 R7 2.62570 0.00354 0.00000 0.01162 0.01181 2.63751 R8 2.81567 0.00131 0.00000 0.00004 0.00000 2.81567 R9 2.08184 0.00028 0.00000 0.00131 0.00131 2.08315 R10 4.10861 0.00360 0.00000 -0.00613 -0.00629 4.10232 R11 2.07691 0.00031 0.00000 0.00077 0.00077 2.07767 R12 2.12340 0.00085 0.00000 0.00113 0.00113 2.12453 R13 2.12806 -0.00003 0.00000 -0.00035 -0.00035 2.12771 R14 2.88080 -0.00050 0.00000 -0.00658 -0.00678 2.87402 R15 2.12373 -0.00061 0.00000 -0.00060 -0.00060 2.12314 R16 2.12948 -0.00037 0.00000 -0.00135 -0.00135 2.12813 R17 2.06374 0.00025 0.00000 0.00203 0.00203 2.06578 R18 2.67623 -0.00307 0.00000 -0.01059 -0.01102 2.66521 R19 2.81920 -0.00141 0.00000 -0.00464 -0.00478 2.81442 R20 2.06365 0.00004 0.00000 0.00063 0.00063 2.06428 R21 2.81268 -0.00078 0.00000 -0.00234 -0.00237 2.81031 R22 2.30409 0.00421 0.00000 0.00253 0.00253 2.30662 R23 2.65555 0.00306 0.00000 0.00906 0.00926 2.66481 R24 2.30590 0.00104 0.00000 -0.00011 -0.00011 2.30578 R25 2.65831 0.00177 0.00000 0.00415 0.00442 2.66273 A1 2.06595 -0.00322 0.00000 -0.00403 -0.00433 2.06162 A2 2.10586 0.00258 0.00000 0.00148 0.00163 2.10749 A3 2.09920 0.00055 0.00000 0.00205 0.00215 2.10135 A4 2.09839 -0.00036 0.00000 -0.00418 -0.00402 2.09437 A5 2.09643 0.00071 0.00000 0.01019 0.01039 2.10682 A6 1.58541 -0.00001 0.00000 0.01596 0.01538 1.60079 A7 2.02120 -0.00015 0.00000 -0.00269 -0.00304 2.01816 A8 1.76055 -0.00100 0.00000 -0.01351 -0.01371 1.74684 A9 1.71255 0.00051 0.00000 -0.01092 -0.01039 1.70216 A10 2.09020 0.00117 0.00000 -0.00954 -0.00941 2.08079 A11 2.10097 -0.00186 0.00000 0.00355 0.00354 2.10451 A12 1.64108 0.00170 0.00000 -0.00426 -0.00471 1.63637 A13 2.02908 0.00046 0.00000 -0.00431 -0.00479 2.02429 A14 1.70316 -0.00165 0.00000 0.02962 0.02926 1.73242 A15 1.70127 0.00049 0.00000 0.00258 0.00335 1.70463 A16 2.06297 0.00082 0.00000 -0.00029 -0.00054 2.06243 A17 2.09716 -0.00028 0.00000 0.00420 0.00427 2.10143 A18 2.11120 -0.00055 0.00000 -0.00389 -0.00376 2.10744 A19 1.92228 0.00011 0.00000 -0.00078 -0.00075 1.92153 A20 1.87572 0.00051 0.00000 0.00040 0.00038 1.87611 A21 1.99279 -0.00148 0.00000 -0.01022 -0.01028 1.98251 A22 1.84748 0.00013 0.00000 0.00702 0.00700 1.85448 A23 1.91222 0.00058 0.00000 0.00709 0.00682 1.91903 A24 1.90737 0.00026 0.00000 -0.00239 -0.00212 1.90524 A25 1.96602 0.00280 0.00000 0.01465 0.01459 1.98060 A26 1.93027 -0.00056 0.00000 -0.00465 -0.00454 1.92573 A27 1.87110 -0.00059 0.00000 0.00135 0.00134 1.87244 A28 1.93138 -0.00186 0.00000 -0.01215 -0.01246 1.91892 A29 1.90921 -0.00047 0.00000 -0.00442 -0.00410 1.90511 A30 1.85118 0.00059 0.00000 0.00507 0.00503 1.85622 A31 1.51756 0.00022 0.00000 0.03140 0.03209 1.54966 A32 1.88458 -0.00013 0.00000 -0.00399 -0.00575 1.87883 A33 1.81331 -0.00058 0.00000 -0.03129 -0.03049 1.78282 A34 2.19659 0.00052 0.00000 0.00005 -0.00007 2.19652 A35 2.09912 -0.00141 0.00000 -0.00821 -0.00806 2.09106 A36 1.85719 0.00103 0.00000 0.00720 0.00727 1.86446 A37 1.84730 0.00158 0.00000 0.02212 0.02057 1.86786 A38 1.63862 -0.00079 0.00000 -0.06101 -0.06041 1.57820 A39 1.70175 -0.00211 0.00000 0.00863 0.00938 1.71113 A40 2.18276 -0.00002 0.00000 0.01491 0.01488 2.19764 A41 1.86710 0.00137 0.00000 0.00286 0.00266 1.86976 A42 2.10796 -0.00074 0.00000 0.00138 0.00094 2.10889 A43 2.35364 -0.00072 0.00000 -0.00067 -0.00047 2.35317 A44 1.90948 -0.00073 0.00000 -0.00528 -0.00569 1.90379 A45 2.02003 0.00144 0.00000 0.00599 0.00619 2.02622 A46 2.35637 -0.00087 0.00000 -0.00172 -0.00163 2.35474 A47 1.90545 -0.00086 0.00000 -0.00229 -0.00257 1.90288 A48 2.02126 0.00174 0.00000 0.00422 0.00431 2.02557 A49 1.88359 -0.00077 0.00000 0.00006 0.00003 1.88363 D1 -0.58693 0.00012 0.00000 -0.00521 -0.00533 -0.59226 D2 2.95618 -0.00044 0.00000 -0.01407 -0.01433 2.94185 D3 1.21270 -0.00111 0.00000 -0.01200 -0.01272 1.19998 D4 2.72130 0.00065 0.00000 -0.00198 -0.00183 2.71947 D5 -0.01878 0.00008 0.00000 -0.01084 -0.01082 -0.02960 D6 -1.76226 -0.00058 0.00000 -0.00878 -0.00922 -1.77148 D7 0.02949 -0.00017 0.00000 -0.01452 -0.01453 0.01495 D8 -2.94890 -0.00001 0.00000 -0.01425 -0.01398 -2.96287 D9 3.00510 -0.00050 0.00000 -0.01779 -0.01807 2.98703 D10 0.02672 -0.00034 0.00000 -0.01752 -0.01752 0.00920 D11 2.66891 -0.00060 0.00000 0.01498 0.01478 2.68368 D12 -1.60955 -0.00011 0.00000 0.02310 0.02290 -1.58665 D13 0.50907 -0.00036 0.00000 0.01378 0.01395 0.52302 D14 -0.85763 0.00013 0.00000 0.02636 0.02634 -0.83129 D15 1.14710 0.00062 0.00000 0.03448 0.03446 1.18156 D16 -3.01747 0.00037 0.00000 0.02516 0.02551 -2.99196 D17 0.96861 0.00012 0.00000 0.00541 0.00597 0.97458 D18 2.97334 0.00061 0.00000 0.01354 0.01409 2.98743 D19 -1.19123 0.00036 0.00000 0.00422 0.00514 -1.18609 D20 -1.20727 0.00066 0.00000 0.08094 0.08135 -1.12591 D21 1.02948 0.00080 0.00000 0.07867 0.07873 1.10821 D22 -3.12872 -0.00046 0.00000 0.06946 0.06982 -3.05891 D23 0.90514 0.00016 0.00000 0.07857 0.07887 0.98401 D24 -3.14130 0.00030 0.00000 0.07630 0.07625 -3.06505 D25 -1.01631 -0.00096 0.00000 0.06710 0.06733 -0.94898 D26 2.97112 -0.00011 0.00000 0.06892 0.06926 3.04037 D27 -1.07532 0.00003 0.00000 0.06665 0.06663 -1.00869 D28 1.04966 -0.00123 0.00000 0.05745 0.05772 1.10738 D29 0.58557 0.00007 0.00000 0.01929 0.01937 0.60494 D30 -2.72060 -0.00007 0.00000 0.01981 0.01959 -2.70101 D31 -2.94354 -0.00051 0.00000 -0.01206 -0.01184 -2.95538 D32 0.03347 -0.00065 0.00000 -0.01154 -0.01161 0.02186 D33 -1.17909 0.00076 0.00000 -0.01097 -0.01013 -1.18922 D34 1.79792 0.00063 0.00000 -0.01045 -0.00990 1.78802 D35 -0.60966 -0.00175 0.00000 -0.01309 -0.01322 -0.62288 D36 -2.78109 -0.00096 0.00000 -0.00446 -0.00415 -2.78524 D37 1.49140 -0.00103 0.00000 -0.00883 -0.00851 1.48288 D38 2.90398 -0.00068 0.00000 0.01523 0.01471 2.91870 D39 0.73255 0.00011 0.00000 0.02387 0.02379 0.75634 D40 -1.27814 0.00003 0.00000 0.01949 0.01942 -1.25872 D41 1.11953 -0.00048 0.00000 -0.00247 -0.00356 1.11597 D42 -1.05190 0.00032 0.00000 0.00616 0.00551 -1.04639 D43 -3.06260 0.00024 0.00000 0.00179 0.00115 -3.06145 D44 -1.35611 0.00177 0.00000 0.07575 0.07548 -1.28063 D45 0.85743 0.00238 0.00000 0.08658 0.08630 0.94373 D46 2.82477 0.00322 0.00000 0.07882 0.07870 2.90347 D47 2.81952 0.00051 0.00000 0.08156 0.08125 2.90077 D48 -1.25013 0.00112 0.00000 0.09239 0.09207 -1.15806 D49 0.71721 0.00196 0.00000 0.08464 0.08447 0.80168 D50 0.76214 0.00029 0.00000 0.07896 0.07871 0.84085 D51 2.97568 0.00090 0.00000 0.08978 0.08953 3.06521 D52 -1.34017 0.00174 0.00000 0.08203 0.08193 -1.25824 D53 0.07287 0.00008 0.00000 -0.00524 -0.00526 0.06761 D54 2.24369 0.00000 0.00000 -0.00974 -0.01002 2.23367 D55 -2.00613 -0.00064 0.00000 -0.01326 -0.01349 -2.01962 D56 -2.09237 0.00057 0.00000 -0.00227 -0.00204 -2.09441 D57 0.07845 0.00049 0.00000 -0.00677 -0.00680 0.07165 D58 2.11181 -0.00015 0.00000 -0.01029 -0.01026 2.10154 D59 2.17391 -0.00006 0.00000 -0.01329 -0.01308 2.16083 D60 -1.93845 -0.00014 0.00000 -0.01779 -0.01784 -1.95629 D61 0.09490 -0.00078 0.00000 -0.02132 -0.02130 0.07360 D62 0.19507 0.00037 0.00000 -0.09096 -0.09126 0.10381 D63 -1.66497 0.00014 0.00000 -0.03590 -0.03542 -1.70038 D64 1.99646 -0.00087 0.00000 -0.07196 -0.07183 1.92462 D65 1.93213 0.00078 0.00000 -0.05283 -0.05358 1.87855 D66 0.07209 0.00055 0.00000 0.00223 0.00226 0.07435 D67 -2.54967 -0.00046 0.00000 -0.03383 -0.03415 -2.58382 D68 -1.74267 0.00062 0.00000 -0.05686 -0.05737 -1.80003 D69 2.68048 0.00038 0.00000 -0.00180 -0.00153 2.67896 D70 0.05872 -0.00062 0.00000 -0.03786 -0.03794 0.02078 D71 1.11425 0.00008 0.00000 0.04389 0.04500 1.15925 D72 -2.03655 0.00056 0.00000 0.04959 0.05084 -1.98572 D73 -0.53756 0.00059 0.00000 0.02774 0.02745 -0.51011 D74 2.59482 0.00106 0.00000 0.03344 0.03329 2.62811 D75 3.10128 0.00009 0.00000 0.02882 0.02842 3.12970 D76 -0.04952 0.00057 0.00000 0.03452 0.03425 -0.01527 D77 -1.27002 0.00099 0.00000 0.04185 0.04093 -1.22909 D78 1.85485 0.00186 0.00000 0.05791 0.05673 1.91158 D79 3.10808 -0.00026 0.00000 0.01421 0.01457 3.12265 D80 -0.05024 0.00061 0.00000 0.03027 0.03037 -0.01987 D81 0.45944 -0.00144 0.00000 -0.02481 -0.02458 0.43486 D82 -2.69887 -0.00057 0.00000 -0.00875 -0.00878 -2.70765 D83 0.01817 -0.00020 0.00000 -0.01579 -0.01536 0.00281 D84 -3.13067 0.00016 0.00000 -0.01133 -0.01078 -3.14145 D85 0.01894 -0.00028 0.00000 -0.00848 -0.00875 0.01020 D86 -3.13578 0.00038 0.00000 0.00408 0.00366 -3.13212 Item Value Threshold Converged? Maximum Force 0.021147 0.000450 NO RMS Force 0.002031 0.000300 NO Maximum Displacement 0.326629 0.001800 NO RMS Displacement 0.057341 0.001200 NO Predicted change in Energy=-1.606101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185220 2.762598 -0.025017 2 6 0 -1.211979 2.964287 -1.004059 3 6 0 -1.521650 4.869138 0.903063 4 6 0 -2.338207 3.738762 0.962110 5 1 0 -2.701427 1.795854 0.063785 6 1 0 -2.969357 3.546583 1.841611 7 6 0 -0.909742 4.344977 -1.482241 8 1 0 0.145598 4.398462 -1.866089 9 1 0 -1.577116 4.550960 -2.365370 10 6 0 -1.133101 5.417092 -0.426914 11 1 0 -0.215583 6.058529 -0.332017 12 1 0 -1.963545 6.099343 -0.763261 13 1 0 -1.481638 5.576776 1.747358 14 1 0 -0.923808 2.149013 -1.687858 15 6 0 0.287301 3.762257 1.366863 16 1 0 -0.057138 3.677951 2.400912 17 6 0 0.389595 2.702987 0.441326 18 1 0 0.077639 1.670189 0.612446 19 6 0 1.352736 4.743054 1.019041 20 6 0 1.533203 3.014900 -0.456724 21 8 0 2.066659 2.452910 -1.399276 22 8 0 1.708909 5.821430 1.466405 23 8 0 2.084653 4.256797 -0.083860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395135 0.000000 3 C 2.395656 2.713203 0.000000 4 C 1.396681 2.394582 1.395708 0.000000 5 H 1.099523 2.173472 3.397255 2.171131 0.000000 6 H 2.171129 3.394891 2.173909 1.099457 2.509483 7 C 2.500854 1.492083 2.517708 2.895317 3.478270 8 H 3.390916 2.154755 3.266413 3.821413 4.313182 9 H 3.007538 2.122269 3.284352 3.508710 3.841286 10 C 2.883542 2.521026 1.489988 2.489671 3.976657 11 H 3.851867 3.319455 2.155432 3.400238 4.950402 12 H 3.424618 3.232864 2.117855 2.947815 4.443927 13 H 3.399403 3.803698 1.102355 2.174539 4.314821 14 H 2.175474 1.102404 3.803862 3.398552 2.520496 15 C 3.008323 2.916483 2.170853 2.656628 3.807526 16 H 3.354360 3.665624 2.409829 2.697615 3.999590 17 C 2.617385 2.173121 2.925452 2.963942 3.243431 18 H 2.592345 2.439445 3.588239 3.199621 2.835495 19 C 4.186812 3.719504 2.879487 3.825559 5.102425 20 C 3.751893 2.799672 3.823526 4.186273 4.437240 21 O 4.479171 3.341732 4.900499 5.160659 5.030598 22 O 5.171561 4.774731 3.414781 4.579407 6.133814 23 O 4.524148 3.658570 3.788720 4.574287 5.383735 6 7 8 9 10 6 H 0.000000 7 C 3.990920 0.000000 8 H 4.916877 1.124252 0.000000 9 H 4.543765 1.125937 1.800078 0.000000 10 C 3.466532 1.520867 2.178050 2.169089 0.000000 11 H 4.314835 2.177414 2.289028 2.874206 1.123515 12 H 3.783331 2.169155 2.925356 2.261320 1.126159 13 H 2.518705 3.503528 4.134407 4.239805 2.207813 14 H 4.312148 2.205614 2.497082 2.579764 3.509148 15 C 3.298139 3.144817 3.298002 4.245901 2.823767 16 H 2.968349 4.031220 4.332151 5.078378 3.489829 17 C 3.735641 2.843328 2.873732 3.893648 3.230914 18 H 3.783634 3.537955 3.686628 4.461440 4.072522 19 C 4.559457 3.396128 3.146411 4.480532 2.953726 20 C 5.083117 2.964586 2.413711 3.959355 3.588954 21 O 6.087769 3.527855 2.773728 4.314192 4.468817 22 O 5.215542 4.210910 3.946429 5.205243 3.438774 23 O 5.454801 3.306002 2.637489 4.324393 3.437719 11 12 13 14 15 11 H 0.000000 12 H 1.800835 0.000000 13 H 2.481689 2.609314 0.000000 14 H 4.198119 4.188202 4.884818 0.000000 15 C 2.900337 3.881457 2.562499 3.660691 0.000000 16 H 3.627831 4.416958 2.462087 4.450484 1.093161 17 C 3.496278 4.303897 3.669591 2.562291 1.410367 18 H 4.498391 5.067189 4.356695 2.554127 2.233797 19 C 2.452643 4.001729 3.042895 4.386229 1.489327 20 C 3.512476 4.672794 4.528847 2.881381 2.331584 21 O 4.398655 5.472069 5.678931 3.019690 3.540061 22 O 2.644657 4.305295 3.212224 5.510647 2.504211 23 O 2.932390 4.499386 4.220680 4.008292 2.362127 16 17 18 19 20 16 H 0.000000 17 C 2.233854 0.000000 18 H 2.692189 1.092369 0.000000 19 C 2.243158 2.328791 3.351670 0.000000 20 C 3.336900 1.487152 2.251674 2.279686 0.000000 21 O 4.522462 2.502578 2.935281 3.406274 1.220169 22 O 2.930312 3.537805 4.541265 1.220610 3.406745 23 O 3.331129 2.358679 3.347160 1.410156 1.409054 21 22 23 21 O 0.000000 22 O 4.437008 0.000000 23 O 2.232633 2.234409 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 2.254494 -0.868635 -0.595840 2 6 0 1.274360 -1.381748 0.254133 3 6 0 1.474499 1.313256 0.012540 4 6 0 2.351331 0.518463 -0.727373 5 1 0 2.822419 -1.531862 -1.264077 6 1 0 2.989635 0.960338 -1.505910 7 6 0 0.898564 -0.640009 1.493049 8 1 0 -0.157077 -0.890274 1.787890 9 1 0 1.556103 -1.016865 2.325728 10 6 0 1.060250 0.867432 1.372577 11 1 0 0.108859 1.380635 1.678784 12 1 0 1.853156 1.212834 2.093848 13 1 0 1.393659 2.394426 -0.186771 14 1 0 1.032942 -2.457386 0.250545 15 6 0 -0.272638 0.680391 -1.109777 16 1 0 0.073080 1.291330 -1.947771 17 6 0 -0.314493 -0.728974 -1.076989 18 1 0 0.052865 -1.399266 -1.857391 19 6 0 -1.389035 1.164930 -0.251304 20 6 0 -1.470971 -1.113126 -0.224576 21 8 0 -1.970421 -2.170260 0.124465 22 8 0 -1.804709 2.263439 0.080934 23 8 0 -2.090346 0.054847 0.262912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213741 0.8772169 0.6729929 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2997234499 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.501037172367E-01 A.U. after 16 cycles Convg = 0.3587D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000547482 0.000757935 -0.000790877 2 6 0.000008354 0.001138955 0.000408857 3 6 -0.000029872 -0.000900367 -0.000878024 4 6 0.000793838 0.001040357 0.000431635 5 1 0.000085208 -0.000033722 -0.000013543 6 1 0.000053305 -0.000041334 -0.000034575 7 6 -0.000453892 -0.002031626 0.000149555 8 1 -0.000052962 -0.000099144 -0.000133822 9 1 -0.000102427 -0.000226036 0.000093875 10 6 0.000253662 0.000359047 0.000532352 11 1 0.000262670 0.000059164 0.000340079 12 1 -0.000047194 0.000136705 0.000070868 13 1 -0.000005015 -0.000344892 -0.000234073 14 1 -0.000370415 -0.000115802 0.000173188 15 6 -0.000003992 -0.000680604 0.000975650 16 1 -0.000802225 0.000074571 -0.000327533 17 6 -0.000188474 0.000656419 -0.000389293 18 1 0.000633901 -0.000137637 -0.000071917 19 6 -0.000253434 0.000252337 -0.000168851 20 6 -0.000344454 0.000301892 0.000258211 21 8 0.000287907 -0.000678035 -0.000687095 22 8 0.000089028 -0.000439457 -0.000128992 23 8 -0.000361000 0.000951276 0.000424325 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031626 RMS 0.000511573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001736272 RMS 0.000290705 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 28 29 30 31 35 37 38 39 40 42 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08066 0.00056 0.00335 0.00793 0.00902 Eigenvalues --- 0.01018 0.01132 0.01492 0.01799 0.02014 Eigenvalues --- 0.02577 0.02717 0.02931 0.02969 0.03314 Eigenvalues --- 0.03477 0.03585 0.03671 0.03788 0.03840 Eigenvalues --- 0.04035 0.04177 0.04348 0.04656 0.06077 Eigenvalues --- 0.06496 0.06607 0.06828 0.07418 0.08266 Eigenvalues --- 0.08946 0.09647 0.10069 0.10498 0.11902 Eigenvalues --- 0.12775 0.13765 0.15291 0.16531 0.22445 Eigenvalues --- 0.27736 0.30164 0.31540 0.33275 0.34245 Eigenvalues --- 0.35492 0.38286 0.39299 0.39766 0.39903 Eigenvalues --- 0.40151 0.40395 0.40600 0.40749 0.41012 Eigenvalues --- 0.44075 0.44974 0.46713 0.49084 0.52897 Eigenvalues --- 0.67865 0.96275 0.97175 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D4 1 0.58792 0.54709 -0.14847 -0.14106 0.12758 D69 R1 D30 D29 D74 1 0.12558 -0.12121 -0.12056 -0.11772 0.11732 RFO step: Lambda0=5.297833303D-07 Lambda=-9.91192355D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09817707 RMS(Int)= 0.00324071 Iteration 2 RMS(Cart)= 0.00438435 RMS(Int)= 0.00099224 Iteration 3 RMS(Cart)= 0.00000451 RMS(Int)= 0.00099223 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63642 -0.00108 0.00000 -0.02521 -0.02498 2.61144 R2 2.63935 0.00000 0.00000 0.00651 0.00697 2.64632 R3 2.07780 -0.00001 0.00000 0.00072 0.00072 2.07852 R4 2.81963 -0.00174 0.00000 -0.01129 -0.01121 2.80842 R5 2.08324 -0.00012 0.00000 -0.00029 -0.00029 2.08295 R6 4.10660 -0.00017 0.00000 0.02006 0.01978 4.12639 R7 2.63751 -0.00132 0.00000 -0.00766 -0.00745 2.63005 R8 2.81567 -0.00059 0.00000 -0.00142 -0.00136 2.81431 R9 2.08315 -0.00040 0.00000 -0.00108 -0.00108 2.08207 R10 4.10232 -0.00091 0.00000 -0.02470 -0.02481 4.07751 R11 2.07767 -0.00005 0.00000 0.00057 0.00057 2.07824 R12 2.12453 -0.00001 0.00000 0.00146 0.00146 2.12599 R13 2.12771 -0.00005 0.00000 0.00107 0.00107 2.12879 R14 2.87402 0.00064 0.00000 0.00409 0.00427 2.87829 R15 2.12314 0.00028 0.00000 0.00203 0.00203 2.12516 R16 2.12813 0.00010 0.00000 -0.00024 -0.00024 2.12789 R17 2.06578 -0.00006 0.00000 -0.00132 -0.00132 2.06446 R18 2.66521 -0.00034 0.00000 -0.00482 -0.00578 2.65943 R19 2.81442 -0.00018 0.00000 -0.00150 -0.00156 2.81286 R20 2.06428 -0.00006 0.00000 -0.00021 -0.00021 2.06407 R21 2.81031 0.00002 0.00000 0.00227 0.00214 2.81245 R22 2.30662 -0.00041 0.00000 -0.00102 -0.00102 2.30559 R23 2.66481 -0.00036 0.00000 -0.00409 -0.00381 2.66100 R24 2.30578 0.00097 0.00000 -0.00005 -0.00005 2.30574 R25 2.66273 0.00060 0.00000 0.00095 0.00119 2.66391 A1 2.06162 0.00013 0.00000 0.00550 0.00496 2.06658 A2 2.10749 -0.00013 0.00000 -0.00072 -0.00043 2.10706 A3 2.10135 0.00000 0.00000 -0.00567 -0.00555 2.09580 A4 2.09437 0.00001 0.00000 -0.00439 -0.00420 2.09017 A5 2.10682 0.00003 0.00000 0.00159 0.00159 2.10842 A6 1.60079 0.00007 0.00000 0.02008 0.01906 1.61985 A7 2.01816 -0.00006 0.00000 0.00226 0.00225 2.02042 A8 1.74684 -0.00012 0.00000 -0.01999 -0.02110 1.72574 A9 1.70216 0.00010 0.00000 0.00059 0.00218 1.70434 A10 2.08079 0.00016 0.00000 0.00422 0.00435 2.08514 A11 2.10451 -0.00017 0.00000 0.00491 0.00487 2.10937 A12 1.63637 0.00005 0.00000 -0.02219 -0.02291 1.61346 A13 2.02429 0.00005 0.00000 -0.00506 -0.00501 2.01929 A14 1.73242 -0.00001 0.00000 0.01911 0.01781 1.75023 A15 1.70463 -0.00012 0.00000 -0.00600 -0.00439 1.70023 A16 2.06243 -0.00001 0.00000 -0.00035 -0.00096 2.06147 A17 2.10143 -0.00003 0.00000 -0.00573 -0.00555 2.09588 A18 2.10744 0.00004 0.00000 0.00438 0.00464 2.11209 A19 1.92153 -0.00021 0.00000 0.00316 0.00352 1.92505 A20 1.87611 -0.00014 0.00000 -0.00576 -0.00540 1.87071 A21 1.98251 0.00023 0.00000 0.00082 -0.00034 1.98217 A22 1.85448 0.00004 0.00000 0.00246 0.00229 1.85677 A23 1.91903 0.00005 0.00000 0.00114 0.00093 1.91996 A24 1.90524 0.00001 0.00000 -0.00192 -0.00102 1.90422 A25 1.98060 -0.00044 0.00000 0.00323 0.00209 1.98270 A26 1.92573 0.00000 0.00000 -0.00634 -0.00591 1.91981 A27 1.87244 0.00002 0.00000 0.00293 0.00321 1.87565 A28 1.91892 0.00037 0.00000 0.00097 0.00068 1.91960 A29 1.90511 0.00011 0.00000 -0.00034 0.00063 1.90574 A30 1.85622 -0.00004 0.00000 -0.00058 -0.00075 1.85546 A31 1.54966 -0.00001 0.00000 0.02054 0.02284 1.57250 A32 1.87883 0.00014 0.00000 -0.00042 -0.00507 1.87376 A33 1.78282 -0.00045 0.00000 -0.07122 -0.06907 1.71375 A34 2.19652 -0.00002 0.00000 -0.00865 -0.00876 2.18776 A35 2.09106 0.00016 0.00000 0.02628 0.02610 2.11716 A36 1.86446 0.00002 0.00000 0.00694 0.00637 1.87084 A37 1.86786 -0.00016 0.00000 0.01473 0.01033 1.87819 A38 1.57820 0.00021 0.00000 -0.03222 -0.03050 1.54771 A39 1.71113 -0.00010 0.00000 0.01332 0.01548 1.72661 A40 2.19764 -0.00016 0.00000 0.01311 0.01361 2.21125 A41 1.86976 0.00020 0.00000 -0.00509 -0.00505 1.86471 A42 2.10889 -0.00003 0.00000 -0.00430 -0.00459 2.10431 A43 2.35317 0.00010 0.00000 -0.00052 -0.00027 2.35289 A44 1.90379 0.00011 0.00000 -0.00283 -0.00333 1.90047 A45 2.02622 -0.00021 0.00000 0.00335 0.00360 2.02982 A46 2.35474 -0.00013 0.00000 0.00382 0.00410 2.35884 A47 1.90288 -0.00036 0.00000 0.00153 0.00098 1.90386 A48 2.02557 0.00049 0.00000 -0.00535 -0.00509 2.02048 A49 1.88363 0.00002 0.00000 0.00067 0.00044 1.88407 D1 -0.59226 -0.00002 0.00000 0.00185 0.00169 -0.59057 D2 2.94185 0.00005 0.00000 0.00297 0.00224 2.94409 D3 1.19998 -0.00011 0.00000 -0.01014 -0.01221 1.18777 D4 2.71947 0.00002 0.00000 0.00829 0.00885 2.72832 D5 -0.02960 0.00009 0.00000 0.00940 0.00940 -0.02020 D6 -1.77148 -0.00007 0.00000 -0.00371 -0.00505 -1.77653 D7 0.01495 0.00002 0.00000 -0.02653 -0.02657 -0.01162 D8 -2.96287 0.00002 0.00000 -0.01531 -0.01474 -2.97761 D9 2.98703 -0.00003 0.00000 -0.03245 -0.03317 2.95386 D10 0.00920 -0.00004 0.00000 -0.02123 -0.02134 -0.01213 D11 2.68368 0.00010 0.00000 0.05802 0.05737 2.74105 D12 -1.58665 -0.00004 0.00000 0.05939 0.05891 -1.52774 D13 0.52302 0.00002 0.00000 0.05348 0.05368 0.57669 D14 -0.83129 0.00005 0.00000 0.05691 0.05680 -0.77449 D15 1.18156 -0.00008 0.00000 0.05828 0.05834 1.23990 D16 -2.99196 -0.00003 0.00000 0.05237 0.05311 -2.93885 D17 0.97458 0.00008 0.00000 0.04754 0.04868 1.02326 D18 2.98743 -0.00005 0.00000 0.04891 0.05022 3.03765 D19 -1.18609 0.00001 0.00000 0.04300 0.04499 -1.14110 D20 -1.12591 0.00043 0.00000 0.13205 0.13220 -0.99371 D21 1.10821 0.00030 0.00000 0.13710 0.13734 1.24555 D22 -3.05891 0.00029 0.00000 0.12853 0.12876 -2.93014 D23 0.98401 0.00044 0.00000 0.12925 0.12899 1.11300 D24 -3.06505 0.00031 0.00000 0.13430 0.13412 -2.93092 D25 -0.94898 0.00030 0.00000 0.12573 0.12555 -0.82343 D26 3.04037 0.00037 0.00000 0.12690 0.12687 -3.11595 D27 -1.00869 0.00024 0.00000 0.13195 0.13200 -0.87669 D28 1.10738 0.00024 0.00000 0.12338 0.12343 1.23081 D29 0.60494 -0.00005 0.00000 -0.00534 -0.00535 0.59958 D30 -2.70101 -0.00005 0.00000 -0.01759 -0.01830 -2.71931 D31 -2.95538 0.00006 0.00000 0.00450 0.00508 -2.95030 D32 0.02186 0.00005 0.00000 -0.00775 -0.00787 0.01399 D33 -1.18922 -0.00009 0.00000 -0.01531 -0.01335 -1.20258 D34 1.78802 -0.00010 0.00000 -0.02756 -0.02630 1.76171 D35 -0.62288 0.00018 0.00000 0.06199 0.06160 -0.56129 D36 -2.78524 0.00001 0.00000 0.06322 0.06373 -2.72152 D37 1.48288 0.00005 0.00000 0.06558 0.06592 1.54880 D38 2.91870 0.00013 0.00000 0.05037 0.04950 2.96820 D39 0.75634 -0.00004 0.00000 0.05161 0.05163 0.80797 D40 -1.25872 0.00000 0.00000 0.05397 0.05383 -1.20489 D41 1.11597 0.00026 0.00000 0.04838 0.04642 1.16239 D42 -1.04639 0.00010 0.00000 0.04961 0.04855 -0.99784 D43 -3.06145 0.00013 0.00000 0.05197 0.05074 -3.01071 D44 -1.28063 0.00025 0.00000 0.13218 0.13184 -1.14879 D45 0.94373 0.00026 0.00000 0.13072 0.13018 1.07392 D46 2.90347 0.00014 0.00000 0.10750 0.10721 3.01067 D47 2.90077 0.00008 0.00000 0.12960 0.12976 3.03053 D48 -1.15806 0.00009 0.00000 0.12815 0.12810 -1.02996 D49 0.80168 -0.00003 0.00000 0.10493 0.10512 0.90680 D50 0.84085 0.00006 0.00000 0.13183 0.13185 0.97269 D51 3.06521 0.00007 0.00000 0.13037 0.13019 -3.08779 D52 -1.25824 -0.00005 0.00000 0.10716 0.10721 -1.15103 D53 0.06761 -0.00017 0.00000 -0.07859 -0.07864 -0.01102 D54 2.23367 -0.00021 0.00000 -0.08380 -0.08435 2.14932 D55 -2.01962 0.00002 0.00000 -0.08415 -0.08451 -2.10413 D56 -2.09441 -0.00010 0.00000 -0.08422 -0.08374 -2.17815 D57 0.07165 -0.00014 0.00000 -0.08944 -0.08945 -0.01780 D58 2.10154 0.00009 0.00000 -0.08979 -0.08961 2.01193 D59 2.16083 -0.00019 0.00000 -0.08672 -0.08643 2.07440 D60 -1.95629 -0.00023 0.00000 -0.09193 -0.09214 -2.04843 D61 0.07360 0.00000 0.00000 -0.09229 -0.09230 -0.01870 D62 0.10381 -0.00030 0.00000 -0.15166 -0.15180 -0.04799 D63 -1.70038 -0.00037 0.00000 -0.12731 -0.12626 -1.82665 D64 1.92462 -0.00040 0.00000 -0.13293 -0.13238 1.79225 D65 1.87855 -0.00022 0.00000 -0.12895 -0.12991 1.74864 D66 0.07435 -0.00029 0.00000 -0.10461 -0.10438 -0.03002 D67 -2.58382 -0.00032 0.00000 -0.11022 -0.11049 -2.69431 D68 -1.80003 0.00014 0.00000 -0.07377 -0.07449 -1.87452 D69 2.67896 0.00008 0.00000 -0.04943 -0.04895 2.63000 D70 0.02078 0.00004 0.00000 -0.05504 -0.05506 -0.03428 D71 1.15925 0.00002 0.00000 0.08233 0.08466 1.24391 D72 -1.98572 0.00004 0.00000 0.08355 0.08654 -1.89918 D73 -0.51011 0.00026 0.00000 0.09335 0.09356 -0.41655 D74 2.62811 0.00029 0.00000 0.09457 0.09544 2.72355 D75 3.12970 -0.00001 0.00000 0.05452 0.05333 -3.10015 D76 -0.01527 0.00001 0.00000 0.05574 0.05521 0.03994 D77 -1.22909 -0.00014 0.00000 0.06221 0.05943 -1.16967 D78 1.91158 -0.00024 0.00000 0.05697 0.05360 1.96518 D79 3.12265 0.00002 0.00000 0.04256 0.04370 -3.11684 D80 -0.01987 -0.00008 0.00000 0.03732 0.03788 0.01801 D81 0.43486 0.00003 0.00000 0.03146 0.03195 0.46681 D82 -2.70765 -0.00006 0.00000 0.02622 0.02613 -2.68153 D83 0.00281 -0.00006 0.00000 -0.03241 -0.03125 -0.02845 D84 -3.14145 -0.00004 0.00000 -0.03146 -0.02977 3.11196 D85 0.01020 0.00009 0.00000 -0.00207 -0.00312 0.00708 D86 -3.13212 0.00001 0.00000 -0.00620 -0.00768 -3.13980 Item Value Threshold Converged? Maximum Force 0.001736 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.490320 0.001800 NO RMS Displacement 0.098185 0.001200 NO Predicted change in Energy=-7.916584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.197885 2.773328 0.010756 2 6 0 -1.253366 2.917969 -0.987571 3 6 0 -1.466561 4.886302 0.868281 4 6 0 -2.317394 3.789334 0.967044 5 1 0 -2.722799 1.817360 0.153526 6 1 0 -2.945433 3.637661 1.857007 7 6 0 -0.943503 4.270630 -1.519490 8 1 0 0.080893 4.281911 -1.984428 9 1 0 -1.673054 4.475635 -2.353002 10 6 0 -1.054678 5.375294 -0.476766 11 1 0 -0.080707 5.932477 -0.401768 12 1 0 -1.823390 6.126081 -0.813436 13 1 0 -1.393967 5.620649 1.686446 14 1 0 -0.994875 2.073203 -1.646742 15 6 0 0.262958 3.709145 1.396331 16 1 0 -0.147836 3.550679 2.396137 17 6 0 0.411840 2.716005 0.410416 18 1 0 0.167092 1.656138 0.509438 19 6 0 1.306436 4.740074 1.143395 20 6 0 1.517789 3.157208 -0.482451 21 8 0 2.048164 2.712376 -1.487229 22 8 0 1.648605 5.771389 1.698260 23 8 0 2.028453 4.384003 -0.011923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381917 0.000000 3 C 2.394754 2.713665 0.000000 4 C 1.400371 2.389970 1.391765 0.000000 5 H 1.099906 2.161637 3.392258 2.171370 0.000000 6 H 2.171299 3.387133 2.173418 1.099760 2.502979 7 C 2.481338 1.486151 2.520732 2.881331 3.461706 8 H 3.383698 2.152744 3.301190 3.834788 4.301807 9 H 2.959839 2.113495 3.253914 3.450925 3.801456 10 C 2.883544 2.517707 1.489266 2.488837 3.979798 11 H 3.825289 3.287180 2.151301 3.386661 4.921705 12 H 3.472822 3.263011 2.119564 2.979016 4.506554 13 H 3.400214 3.804552 1.101784 2.173469 4.310527 14 H 2.164419 1.102249 3.802810 3.395002 2.508414 15 C 2.975117 2.933971 2.157724 2.617047 3.746753 16 H 3.239910 3.615522 2.420179 2.608878 3.829377 17 C 2.640772 2.183590 2.906583 2.985061 3.271011 18 H 2.662690 2.418875 3.637521 3.306449 2.916185 19 C 4.175072 3.796534 2.790445 3.750620 5.075119 20 C 3.767871 2.826956 3.704132 4.148403 4.492465 21 O 4.502955 3.345448 4.756856 5.122635 5.123984 22 O 5.160574 4.876180 3.343127 4.493592 6.093416 23 O 4.522910 3.724443 3.638981 4.494262 5.402723 6 7 8 9 10 6 H 0.000000 7 C 3.976066 0.000000 8 H 4.932578 1.125026 0.000000 9 H 4.477200 1.126505 1.802694 0.000000 10 C 3.469988 1.523126 2.181296 2.170722 0.000000 11 H 4.309860 2.180700 2.292443 2.909514 1.124587 12 H 3.818701 2.171500 2.898014 2.262043 1.126031 13 H 2.523564 3.507633 4.176451 4.207860 2.203362 14 H 4.304470 2.201708 2.479858 2.594303 3.503745 15 C 3.242083 3.205125 3.433765 4.288723 2.832086 16 H 2.850399 4.059993 4.447063 5.073081 3.522095 17 C 3.770060 2.824598 2.880428 3.883241 3.163793 18 H 3.928128 3.490780 3.622359 4.419193 4.037010 19 C 4.450050 3.517607 3.390450 4.601313 2.933136 20 C 5.062039 2.893634 2.363380 3.926664 3.396693 21 O 6.080795 3.373317 2.565308 4.207863 4.211864 22 O 5.067857 4.396046 4.270651 5.396770 3.492187 23 O 5.365581 3.334386 2.773840 4.380662 3.271763 11 12 13 14 15 11 H 0.000000 12 H 1.801082 0.000000 13 H 2.486468 2.586363 0.000000 14 H 4.156881 4.219794 4.884034 0.000000 15 C 2.880012 3.882976 2.546255 3.676784 0.000000 16 H 3.675015 4.443145 2.518189 4.386944 1.092463 17 C 3.353795 4.257075 3.650499 2.573702 1.407310 18 H 4.379358 5.068769 4.420362 2.484598 2.238439 19 C 2.394477 3.942844 2.891797 4.493673 1.488502 20 C 3.203720 4.481879 4.387593 2.973907 2.325738 21 O 4.009909 5.205412 5.511672 3.113530 3.534887 22 O 2.725177 4.299904 3.046326 5.643900 2.502805 23 O 2.645431 4.302784 4.015807 4.141611 2.357029 16 17 18 19 20 16 H 0.000000 17 C 2.225535 0.000000 18 H 2.692229 1.092256 0.000000 19 C 2.258081 2.331184 3.348234 0.000000 20 C 3.348939 1.488286 2.249763 2.278927 0.000000 21 O 4.539349 2.505719 2.939515 3.403219 1.220144 22 O 2.940372 3.538857 4.532491 1.220068 3.406840 23 O 3.351032 2.360938 3.343311 1.408139 1.409681 21 22 23 21 O 0.000000 22 O 4.434473 0.000000 23 O 2.229631 2.234693 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 2.337920 -0.555505 -0.679893 2 6 0 1.450101 -1.310263 0.062948 3 6 0 1.271521 1.393277 0.214471 4 6 0 2.255205 0.840137 -0.600030 5 1 0 2.977366 -1.027246 -1.440394 6 1 0 2.838238 1.467339 -1.290075 7 6 0 0.994878 -0.819453 1.389795 8 1 0 0.011205 -1.291527 1.664053 9 1 0 1.742929 -1.178134 2.151885 10 6 0 0.886201 0.697480 1.473562 11 1 0 -0.157259 0.992170 1.771969 12 1 0 1.566175 1.072829 2.288849 13 1 0 1.046249 2.471102 0.176082 14 1 0 1.352649 -2.395157 -0.105756 15 6 0 -0.312873 0.730897 -1.091943 16 1 0 0.049116 1.401997 -1.874288 17 6 0 -0.260357 -0.674729 -1.136426 18 1 0 0.119124 -1.288060 -1.956696 19 6 0 -1.467899 1.100900 -0.229011 20 6 0 -1.354983 -1.175005 -0.260919 21 8 0 -1.752868 -2.275982 0.083010 22 8 0 -1.982731 2.152419 0.114241 23 8 0 -2.057410 -0.075402 0.272629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2218666 0.8919984 0.6819640 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.5580240914 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.499917891821E-01 A.U. after 16 cycles Convg = 0.4438D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006968409 -0.002051101 0.008145022 2 6 0.004277208 -0.000086856 -0.008064346 3 6 -0.003597309 0.001609895 -0.001055733 4 6 -0.001205600 -0.001025767 0.000814520 5 1 -0.000571782 0.000028403 0.000236690 6 1 0.000188133 0.000238353 -0.000034276 7 6 0.000732010 0.003471161 -0.001413879 8 1 -0.001026265 0.000637441 -0.000508901 9 1 0.000265057 0.000210553 -0.000094457 10 6 0.001224643 0.000447138 -0.001026231 11 1 -0.000321985 0.000201531 -0.000628952 12 1 -0.000020711 -0.000182722 0.000082027 13 1 -0.000283039 0.000102760 0.000543547 14 1 0.000178838 -0.000336707 -0.000113509 15 6 0.001748565 -0.003273529 0.001420537 16 1 0.000962281 0.000867548 0.000795698 17 6 0.002821306 0.000369998 -0.000305525 18 1 -0.000251348 0.000344079 0.000289850 19 6 -0.000957568 -0.000572320 0.000364847 20 6 0.000767604 -0.000876318 0.000840761 21 8 0.000738988 -0.001462692 -0.000795537 22 8 0.000217485 0.000643579 0.000292003 23 8 0.001081897 0.000695572 0.000215844 ------------------------------------------------------------------- Cartesian Forces: Max 0.008145022 RMS 0.002009420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010307084 RMS 0.001161980 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 15 18 19 27 28 29 30 31 37 38 39 40 41 42 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07852 0.00171 0.00409 0.00656 0.00802 Eigenvalues --- 0.01099 0.01208 0.01455 0.01792 0.02041 Eigenvalues --- 0.02623 0.02735 0.02890 0.02974 0.03387 Eigenvalues --- 0.03515 0.03582 0.03662 0.03773 0.03846 Eigenvalues --- 0.04076 0.04182 0.04452 0.04625 0.06336 Eigenvalues --- 0.06479 0.06602 0.06829 0.07421 0.08274 Eigenvalues --- 0.08993 0.09636 0.10050 0.10452 0.11897 Eigenvalues --- 0.12791 0.13681 0.15286 0.16431 0.22382 Eigenvalues --- 0.27747 0.30156 0.31474 0.33145 0.34166 Eigenvalues --- 0.35522 0.38486 0.39365 0.39744 0.39900 Eigenvalues --- 0.40148 0.40403 0.40608 0.40748 0.40995 Eigenvalues --- 0.44412 0.44996 0.46895 0.48983 0.52748 Eigenvalues --- 0.67638 0.96335 0.97172 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D69 1 0.59467 0.54625 -0.15000 -0.13403 0.12636 D30 D4 R1 D81 D29 1 -0.12408 0.12333 -0.12244 -0.12001 -0.11933 RFO step: Lambda0=7.738926819D-05 Lambda=-9.76176853D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02631281 RMS(Int)= 0.00027531 Iteration 2 RMS(Cart)= 0.00038059 RMS(Int)= 0.00005559 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61144 0.01031 0.00000 0.02666 0.02668 2.63813 R2 2.64632 -0.00102 0.00000 -0.00705 -0.00701 2.63930 R3 2.07852 0.00028 0.00000 -0.00089 -0.00089 2.07763 R4 2.80842 0.00386 0.00000 0.00721 0.00723 2.81565 R5 2.08295 0.00037 0.00000 -0.00034 -0.00034 2.08261 R6 4.12639 0.00401 0.00000 -0.02001 -0.02002 4.10637 R7 2.63005 0.00144 0.00000 0.00495 0.00497 2.63502 R8 2.81431 0.00251 0.00000 0.00140 0.00139 2.81569 R9 2.08207 0.00045 0.00000 0.00098 0.00098 2.08305 R10 4.07751 0.00469 0.00000 0.02224 0.02222 4.09973 R11 2.07824 -0.00017 0.00000 -0.00051 -0.00051 2.07774 R12 2.12599 -0.00072 0.00000 -0.00211 -0.00211 2.12388 R13 2.12879 -0.00006 0.00000 -0.00051 -0.00051 2.12828 R14 2.87829 -0.00012 0.00000 -0.00231 -0.00230 2.87599 R15 2.12516 -0.00022 0.00000 -0.00090 -0.00090 2.12426 R16 2.12789 -0.00013 0.00000 -0.00005 -0.00005 2.12785 R17 2.06446 0.00024 0.00000 0.00015 0.00015 2.06460 R18 2.65943 0.00136 0.00000 0.00588 0.00579 2.66522 R19 2.81286 0.00008 0.00000 -0.00068 -0.00070 2.81216 R20 2.06407 -0.00025 0.00000 0.00067 0.00067 2.06474 R21 2.81245 0.00039 0.00000 0.00016 0.00016 2.81261 R22 2.30559 0.00074 0.00000 0.00069 0.00069 2.30628 R23 2.66100 0.00081 0.00000 0.00294 0.00297 2.66396 R24 2.30574 0.00151 0.00000 0.00106 0.00106 2.30680 R25 2.66391 0.00093 0.00000 0.00087 0.00091 2.66482 A1 2.06658 -0.00133 0.00000 -0.00555 -0.00556 2.06102 A2 2.10706 0.00112 0.00000 0.00096 0.00095 2.10801 A3 2.09580 0.00023 0.00000 0.00583 0.00581 2.10161 A4 2.09017 -0.00039 0.00000 -0.00254 -0.00259 2.08758 A5 2.10842 -0.00001 0.00000 -0.00610 -0.00610 2.10232 A6 1.61985 -0.00074 0.00000 0.00156 0.00152 1.62137 A7 2.02042 0.00033 0.00000 0.00358 0.00353 2.02394 A8 1.72574 0.00123 0.00000 0.01490 0.01490 1.74064 A9 1.70434 -0.00030 0.00000 -0.00321 -0.00320 1.70113 A10 2.08514 0.00108 0.00000 0.00504 0.00504 2.09018 A11 2.10937 -0.00104 0.00000 -0.00765 -0.00765 2.10172 A12 1.61346 -0.00017 0.00000 0.00499 0.00501 1.61846 A13 2.01929 -0.00014 0.00000 0.00197 0.00197 2.02126 A14 1.75023 0.00044 0.00000 -0.00687 -0.00693 1.74330 A15 1.70023 -0.00003 0.00000 0.00300 0.00307 1.70330 A16 2.06147 0.00044 0.00000 -0.00034 -0.00034 2.06113 A17 2.09588 0.00004 0.00000 0.00614 0.00613 2.10201 A18 2.11209 -0.00046 0.00000 -0.00477 -0.00478 2.10730 A19 1.92505 0.00064 0.00000 0.00023 0.00021 1.92526 A20 1.87071 0.00048 0.00000 0.00202 0.00203 1.87273 A21 1.98217 -0.00089 0.00000 -0.00185 -0.00184 1.98033 A22 1.85677 -0.00048 0.00000 -0.00216 -0.00216 1.85461 A23 1.91996 0.00010 0.00000 0.00059 0.00058 1.92054 A24 1.90422 0.00018 0.00000 0.00119 0.00120 1.90542 A25 1.98270 0.00090 0.00000 -0.00084 -0.00086 1.98184 A26 1.91981 0.00048 0.00000 0.00339 0.00341 1.92322 A27 1.87565 -0.00071 0.00000 -0.00250 -0.00251 1.87314 A28 1.91960 -0.00077 0.00000 -0.00013 -0.00015 1.91945 A29 1.90574 0.00000 0.00000 0.00017 0.00020 1.90594 A30 1.85546 0.00005 0.00000 -0.00013 -0.00013 1.85533 A31 1.57250 -0.00074 0.00000 -0.00685 -0.00670 1.56580 A32 1.87376 0.00008 0.00000 -0.00011 -0.00026 1.87350 A33 1.71375 0.00102 0.00000 0.02080 0.02091 1.73466 A34 2.18776 0.00114 0.00000 0.01176 0.01172 2.19948 A35 2.11716 -0.00070 0.00000 -0.01480 -0.01473 2.10243 A36 1.87084 -0.00058 0.00000 -0.00342 -0.00352 1.86731 A37 1.87819 -0.00045 0.00000 -0.00185 -0.00205 1.87613 A38 1.54771 0.00006 0.00000 0.00973 0.00980 1.55751 A39 1.72661 0.00115 0.00000 0.01901 0.01916 1.74576 A40 2.21125 -0.00022 0.00000 -0.01276 -0.01276 2.19848 A41 1.86471 0.00044 0.00000 0.00286 0.00272 1.86743 A42 2.10431 -0.00058 0.00000 -0.00273 -0.00299 2.10132 A43 2.35289 -0.00025 0.00000 0.00077 0.00081 2.35371 A44 1.90047 0.00059 0.00000 0.00299 0.00288 1.90335 A45 2.02982 -0.00034 0.00000 -0.00376 -0.00371 2.02611 A46 2.35884 -0.00067 0.00000 -0.00580 -0.00577 2.35307 A47 1.90386 -0.00021 0.00000 -0.00091 -0.00099 1.90287 A48 2.02048 0.00089 0.00000 0.00675 0.00677 2.02725 A49 1.88407 -0.00021 0.00000 -0.00033 -0.00039 1.88367 D1 -0.59057 -0.00014 0.00000 -0.00953 -0.00953 -0.60010 D2 2.94409 -0.00002 0.00000 0.00451 0.00445 2.94855 D3 1.18777 0.00079 0.00000 0.00831 0.00826 1.19603 D4 2.72832 -0.00032 0.00000 -0.01799 -0.01796 2.71036 D5 -0.02020 -0.00020 0.00000 -0.00395 -0.00398 -0.02418 D6 -1.77653 0.00061 0.00000 -0.00015 -0.00017 -1.77670 D7 -0.01162 0.00005 0.00000 0.00525 0.00526 -0.00636 D8 -2.97761 -0.00005 0.00000 -0.00076 -0.00077 -2.97838 D9 2.95386 0.00032 0.00000 0.01315 0.01315 2.96701 D10 -0.01213 0.00022 0.00000 0.00714 0.00713 -0.00501 D11 2.74105 0.00005 0.00000 0.00812 0.00810 2.74915 D12 -1.52774 0.00008 0.00000 0.00680 0.00678 -1.52096 D13 0.57669 0.00008 0.00000 0.00854 0.00854 0.58523 D14 -0.77449 -0.00012 0.00000 -0.00728 -0.00731 -0.78180 D15 1.23990 -0.00010 0.00000 -0.00860 -0.00863 1.23127 D16 -2.93885 -0.00009 0.00000 -0.00686 -0.00687 -2.94572 D17 1.02326 0.00028 0.00000 -0.00206 -0.00200 1.02126 D18 3.03765 0.00031 0.00000 -0.00338 -0.00332 3.03433 D19 -1.14110 0.00031 0.00000 -0.00164 -0.00156 -1.14267 D20 -0.99371 0.00006 0.00000 -0.02594 -0.02597 -1.01968 D21 1.24555 -0.00025 0.00000 -0.03627 -0.03632 1.20922 D22 -2.93014 -0.00074 0.00000 -0.03613 -0.03607 -2.96621 D23 1.11300 -0.00031 0.00000 -0.02598 -0.02598 1.08702 D24 -2.93092 -0.00062 0.00000 -0.03631 -0.03633 -2.96726 D25 -0.82343 -0.00111 0.00000 -0.03617 -0.03607 -0.85950 D26 -3.11595 0.00025 0.00000 -0.01958 -0.01960 -3.13554 D27 -0.87669 -0.00006 0.00000 -0.02990 -0.02995 -0.90664 D28 1.23081 -0.00055 0.00000 -0.02976 -0.02969 1.20112 D29 0.59958 0.00021 0.00000 0.00243 0.00244 0.60202 D30 -2.71931 0.00036 0.00000 0.00966 0.00963 -2.70968 D31 -2.95030 -0.00010 0.00000 0.00113 0.00115 -2.94915 D32 0.01399 0.00005 0.00000 0.00835 0.00834 0.02233 D33 -1.20258 -0.00040 0.00000 0.00658 0.00663 -1.19595 D34 1.76171 -0.00025 0.00000 0.01380 0.01382 1.77554 D35 -0.56129 -0.00053 0.00000 -0.00399 -0.00401 -0.56529 D36 -2.72152 -0.00054 0.00000 -0.00581 -0.00580 -2.72732 D37 1.54880 -0.00046 0.00000 -0.00605 -0.00604 1.54276 D38 2.96820 -0.00002 0.00000 -0.00050 -0.00053 2.96767 D39 0.80797 -0.00003 0.00000 -0.00232 -0.00233 0.80564 D40 -1.20489 0.00005 0.00000 -0.00256 -0.00257 -1.20746 D41 1.16239 -0.00017 0.00000 -0.00085 -0.00092 1.16147 D42 -0.99784 -0.00019 0.00000 -0.00268 -0.00272 -1.00056 D43 -3.01071 -0.00010 0.00000 -0.00291 -0.00295 -3.01366 D44 -1.14879 0.00053 0.00000 -0.03125 -0.03125 -1.18004 D45 1.07392 0.00149 0.00000 -0.02134 -0.02136 1.05256 D46 3.01067 0.00127 0.00000 -0.01696 -0.01701 2.99367 D47 3.03053 -0.00061 0.00000 -0.03653 -0.03651 2.99402 D48 -1.02996 0.00034 0.00000 -0.02662 -0.02661 -1.05657 D49 0.90680 0.00013 0.00000 -0.02224 -0.02226 0.88454 D50 0.97269 -0.00056 0.00000 -0.03774 -0.03772 0.93498 D51 -3.08779 0.00040 0.00000 -0.02783 -0.02782 -3.11561 D52 -1.15103 0.00018 0.00000 -0.02345 -0.02347 -1.17450 D53 -0.01102 -0.00047 0.00000 -0.00366 -0.00368 -0.01470 D54 2.14932 0.00022 0.00000 0.00008 0.00006 2.14938 D55 -2.10413 -0.00016 0.00000 -0.00005 -0.00007 -2.10420 D56 -2.17815 -0.00073 0.00000 -0.00305 -0.00304 -2.18119 D57 -0.01780 -0.00004 0.00000 0.00070 0.00069 -0.01711 D58 2.01193 -0.00042 0.00000 0.00056 0.00056 2.01249 D59 2.07440 -0.00031 0.00000 -0.00146 -0.00146 2.07295 D60 -2.04843 0.00038 0.00000 0.00228 0.00228 -2.04616 D61 -0.01870 0.00000 0.00000 0.00215 0.00215 -0.01656 D62 -0.04799 0.00026 0.00000 0.02947 0.02945 -0.01854 D63 -1.82665 0.00065 0.00000 0.02414 0.02421 -1.80244 D64 1.79225 0.00154 0.00000 0.05127 0.05130 1.84355 D65 1.74864 -0.00010 0.00000 0.02604 0.02605 1.77468 D66 -0.03002 0.00029 0.00000 0.02071 0.02081 -0.00921 D67 -2.69431 0.00119 0.00000 0.04784 0.04790 -2.64641 D68 -1.87452 -0.00068 0.00000 0.00756 0.00751 -1.86701 D69 2.63000 -0.00029 0.00000 0.00223 0.00228 2.63228 D70 -0.03428 0.00060 0.00000 0.02936 0.02936 -0.00492 D71 1.24391 -0.00030 0.00000 -0.02748 -0.02741 1.21650 D72 -1.89918 -0.00088 0.00000 -0.03348 -0.03336 -1.93254 D73 -0.41655 0.00008 0.00000 -0.02936 -0.02924 -0.44579 D74 2.72355 -0.00050 0.00000 -0.03537 -0.03519 2.68836 D75 -3.10015 0.00002 0.00000 -0.02048 -0.02054 -3.12070 D76 0.03994 -0.00056 0.00000 -0.02648 -0.02648 0.01346 D77 -1.16967 -0.00054 0.00000 -0.02422 -0.02427 -1.19394 D78 1.96518 -0.00038 0.00000 -0.01695 -0.01701 1.94817 D79 -3.11684 -0.00062 0.00000 -0.03041 -0.03041 3.13594 D80 0.01801 -0.00046 0.00000 -0.02314 -0.02314 -0.00513 D81 0.46681 0.00011 0.00000 -0.00185 -0.00179 0.46503 D82 -2.68153 0.00027 0.00000 0.00543 0.00548 -2.67605 D83 -0.02845 0.00025 0.00000 0.01171 0.01180 -0.01665 D84 3.11196 -0.00020 0.00000 0.00696 0.00711 3.11907 D85 0.00708 0.00011 0.00000 0.00652 0.00649 0.01356 D86 -3.13980 0.00023 0.00000 0.01217 0.01218 -3.12762 Item Value Threshold Converged? Maximum Force 0.010307 0.000450 NO RMS Force 0.001162 0.000300 NO Maximum Displacement 0.151976 0.001800 NO RMS Displacement 0.026324 0.001200 NO Predicted change in Energy=-4.672101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.200357 2.768014 0.009583 2 6 0 -1.240530 2.930641 -0.991017 3 6 0 -1.486687 4.883409 0.872718 4 6 0 -2.329339 3.776457 0.967217 5 1 0 -2.723873 1.809601 0.136603 6 1 0 -2.959326 3.623921 1.855321 7 6 0 -0.949377 4.293834 -1.517290 8 1 0 0.073842 4.322512 -1.981372 9 1 0 -1.679549 4.493951 -2.351083 10 6 0 -1.076858 5.388588 -0.467779 11 1 0 -0.111584 5.959247 -0.388902 12 1 0 -1.856428 6.130411 -0.799229 13 1 0 -1.425795 5.610643 1.698848 14 1 0 -0.977581 2.090946 -1.654587 15 6 0 0.270893 3.719456 1.385335 16 1 0 -0.122139 3.580944 2.395278 17 6 0 0.410872 2.715359 0.404847 18 1 0 0.152560 1.660562 0.525168 19 6 0 1.322764 4.737670 1.118234 20 6 0 1.544778 3.117830 -0.471236 21 8 0 2.091663 2.631953 -1.448458 22 8 0 1.666089 5.780778 1.650686 23 8 0 2.062742 4.348123 -0.016652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396036 0.000000 3 C 2.393580 2.710610 0.000000 4 C 1.396659 2.394909 1.394394 0.000000 5 H 1.099435 2.174526 3.394229 2.171198 0.000000 6 H 2.171487 3.396548 2.172668 1.099491 2.510216 7 C 2.494879 1.489976 2.519611 2.888728 3.472120 8 H 3.398875 2.155385 3.300862 3.842868 4.315988 9 H 2.970327 2.118125 3.252963 3.456607 3.805907 10 C 2.890940 2.518346 1.490000 2.495373 3.985860 11 H 3.834805 3.287782 2.154070 3.394416 4.931508 12 H 3.475368 3.264145 2.118286 2.980785 4.505291 13 H 3.396189 3.801592 1.102300 2.171614 4.309702 14 H 2.173261 1.102069 3.800567 3.397360 2.517350 15 C 2.984127 2.924667 2.169481 2.634251 3.765037 16 H 3.266709 3.625009 2.424169 2.636155 3.874053 17 C 2.641500 2.172996 2.918916 2.991812 3.273985 18 H 2.651131 2.419218 3.632446 3.291237 2.906383 19 C 4.185813 3.779519 2.823921 3.779496 5.090428 20 C 3.792044 2.839569 3.756762 4.184700 4.505809 21 O 4.534957 3.376681 4.823018 5.166297 5.135958 22 O 5.169078 4.852866 3.369050 4.521932 6.110193 23 O 4.546587 3.724279 3.698102 4.537089 5.420264 6 7 8 9 10 6 H 0.000000 7 C 3.982861 0.000000 8 H 4.940481 1.123910 0.000000 9 H 4.482032 1.126236 1.800127 0.000000 10 C 3.471963 1.521910 2.179815 2.170356 0.000000 11 H 4.312762 2.179164 2.291123 2.907879 1.124111 12 H 3.813858 2.170569 2.896879 2.262198 1.126007 13 H 2.514610 3.507777 4.177585 4.208720 2.205751 14 H 4.312398 2.207343 2.488407 2.598519 3.506111 15 C 3.265628 3.200657 3.425963 4.285427 2.834866 16 H 2.888431 4.062109 4.443355 5.078095 3.517977 17 C 3.779893 2.834868 2.896649 3.889524 3.181346 18 H 3.912533 3.509989 3.657173 4.433682 4.049146 19 C 4.485535 3.507934 3.367450 4.594501 2.949121 20 C 5.094698 2.949242 2.428049 3.977916 3.468332 21 O 6.116489 3.466196 2.685812 4.301605 4.312805 22 O 5.107678 4.368952 4.225356 5.372464 3.487902 23 O 5.408320 3.365669 2.795802 4.413114 3.338139 11 12 13 14 15 11 H 0.000000 12 H 1.800596 0.000000 13 H 2.491460 2.587662 0.000000 14 H 4.161209 4.221527 4.882078 0.000000 15 C 2.882857 3.887226 2.560005 3.667678 0.000000 16 H 3.661706 4.439867 2.510819 4.399237 1.092541 17 C 3.380208 4.272357 3.664758 2.561048 1.410376 18 H 4.402724 5.076378 4.412693 2.492746 2.234487 19 C 2.412687 3.965306 2.941729 4.470489 1.488131 20 C 3.289979 4.555374 4.443837 2.969362 2.330578 21 O 4.128903 5.314897 5.581275 3.123370 3.539527 22 O 2.711437 4.304933 3.096936 5.615041 2.503204 23 O 2.731664 4.375943 4.087394 4.125682 2.360405 16 17 18 19 20 16 H 0.000000 17 C 2.234984 0.000000 18 H 2.694557 1.092611 0.000000 19 C 2.248689 2.330281 3.345100 0.000000 20 C 3.348133 1.488371 2.248271 2.280260 0.000000 21 O 4.536057 2.503349 2.932392 3.407808 1.220705 22 O 2.931117 3.538993 4.531417 1.220431 3.407134 23 O 3.343602 2.360562 3.341459 1.409709 1.410161 21 22 23 21 O 0.000000 22 O 4.438570 0.000000 23 O 2.235205 2.233797 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 2.318639 -0.659686 -0.678788 2 6 0 1.394112 -1.346747 0.109954 3 6 0 1.349717 1.363089 0.157152 4 6 0 2.297784 0.736539 -0.650893 5 1 0 2.932686 -1.192473 -1.418953 6 1 0 2.898735 1.316947 -1.365641 7 6 0 0.987134 -0.782416 1.427500 8 1 0 -0.011092 -1.195628 1.737298 9 1 0 1.730057 -1.146473 2.191656 10 6 0 0.951580 0.738909 1.450205 11 1 0 -0.070454 1.094663 1.754362 12 1 0 1.664099 1.114305 2.237153 13 1 0 1.175542 2.448391 0.074395 14 1 0 1.250786 -2.432289 -0.014987 15 6 0 -0.298842 0.712005 -1.093844 16 1 0 0.059632 1.362329 -1.895231 17 6 0 -0.288316 -0.698303 -1.102841 18 1 0 0.072591 -1.332114 -1.916370 19 6 0 -1.437597 1.132853 -0.233229 20 6 0 -1.416482 -1.147292 -0.242087 21 8 0 -1.864315 -2.232375 0.092820 22 8 0 -1.911755 2.205930 0.103124 23 8 0 -2.080050 -0.014974 0.273749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199883 0.8792211 0.6743527 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4179739630 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504004495506E-01 A.U. after 15 cycles Convg = 0.8064D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001328338 0.000243260 -0.001271629 2 6 -0.000967702 0.000089576 0.001346636 3 6 -0.000158072 0.000351466 -0.000061545 4 6 0.000200461 -0.000238460 -0.000145327 5 1 0.000009542 0.000048520 -0.000090415 6 1 0.000012219 -0.000067279 0.000001792 7 6 -0.000150550 -0.000370472 0.000115039 8 1 0.000098716 -0.000141166 0.000133712 9 1 -0.000007325 -0.000012172 0.000022345 10 6 0.000163046 -0.000021559 0.000256642 11 1 -0.000058209 0.000088792 -0.000023737 12 1 -0.000037962 -0.000006976 -0.000062425 13 1 0.000085023 0.000010152 0.000029355 14 1 -0.000020848 0.000065555 -0.000051717 15 6 -0.000062125 -0.000059699 -0.000575983 16 1 0.000145996 -0.000062194 0.000034882 17 6 -0.000300083 0.000072616 0.000217108 18 1 0.000037375 0.000011857 0.000017807 19 6 0.000277070 -0.000427784 -0.000016941 20 6 -0.000220011 0.000303719 -0.000089183 21 8 -0.000061075 0.000307677 0.000508847 22 8 -0.000110123 0.000253298 -0.000008777 23 8 -0.000203702 -0.000438729 -0.000286485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346636 RMS 0.000350978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001792080 RMS 0.000189513 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 18 19 27 28 29 30 31 36 37 38 39 40 41 42 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07741 0.00120 0.00417 0.00760 0.00792 Eigenvalues --- 0.01103 0.01167 0.01460 0.01785 0.02034 Eigenvalues --- 0.02630 0.02722 0.02882 0.03001 0.03409 Eigenvalues --- 0.03527 0.03575 0.03666 0.03804 0.03858 Eigenvalues --- 0.04108 0.04221 0.04518 0.04606 0.06302 Eigenvalues --- 0.06493 0.06616 0.06853 0.07416 0.08249 Eigenvalues --- 0.09014 0.09654 0.10078 0.10478 0.11927 Eigenvalues --- 0.12929 0.13690 0.15342 0.16440 0.22592 Eigenvalues --- 0.27839 0.30194 0.31531 0.33202 0.34283 Eigenvalues --- 0.35654 0.38588 0.39482 0.39756 0.39902 Eigenvalues --- 0.40150 0.40416 0.40609 0.40750 0.40997 Eigenvalues --- 0.44679 0.45188 0.47317 0.49389 0.52789 Eigenvalues --- 0.67823 0.96444 0.97181 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D69 1 -0.58880 -0.55060 0.14770 0.13464 -0.13131 D4 D81 D30 D29 D74 1 -0.12445 0.12158 0.12102 0.11800 -0.11611 RFO step: Lambda0=1.115274615D-07 Lambda=-6.03870243D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02011189 RMS(Int)= 0.00014846 Iteration 2 RMS(Cart)= 0.00019666 RMS(Int)= 0.00003673 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63813 -0.00179 0.00000 -0.00630 -0.00629 2.63184 R2 2.63930 0.00003 0.00000 0.00033 0.00036 2.63967 R3 2.07763 -0.00006 0.00000 0.00014 0.00014 2.07778 R4 2.81565 -0.00044 0.00000 -0.00115 -0.00116 2.81449 R5 2.08261 -0.00002 0.00000 0.00043 0.00043 2.08304 R6 4.10637 -0.00035 0.00000 -0.00093 -0.00094 4.10543 R7 2.63502 0.00000 0.00000 0.00045 0.00047 2.63549 R8 2.81569 -0.00026 0.00000 -0.00062 -0.00062 2.81507 R9 2.08305 0.00003 0.00000 -0.00002 -0.00002 2.08302 R10 4.09973 -0.00014 0.00000 -0.00244 -0.00245 4.09728 R11 2.07774 0.00000 0.00000 -0.00011 -0.00011 2.07763 R12 2.12388 0.00003 0.00000 0.00028 0.00028 2.12417 R13 2.12828 -0.00001 0.00000 -0.00014 -0.00014 2.12813 R14 2.87599 0.00001 0.00000 0.00054 0.00053 2.87652 R15 2.12426 -0.00001 0.00000 -0.00039 -0.00039 2.12387 R16 2.12785 0.00004 0.00000 0.00053 0.00053 2.12837 R17 2.06460 -0.00001 0.00000 0.00032 0.00032 2.06493 R18 2.66522 -0.00053 0.00000 -0.00082 -0.00085 2.66437 R19 2.81216 -0.00008 0.00000 0.00068 0.00068 2.81284 R20 2.06474 -0.00002 0.00000 -0.00010 -0.00010 2.06464 R21 2.81261 -0.00027 0.00000 -0.00131 -0.00132 2.81130 R22 2.30628 0.00018 0.00000 0.00016 0.00016 2.30644 R23 2.66396 -0.00013 0.00000 -0.00029 -0.00028 2.66369 R24 2.30680 -0.00056 0.00000 -0.00056 -0.00056 2.30623 R25 2.66482 -0.00055 0.00000 -0.00141 -0.00141 2.66341 A1 2.06102 0.00024 0.00000 0.00118 0.00113 2.06215 A2 2.10801 -0.00018 0.00000 -0.00049 -0.00047 2.10753 A3 2.10161 -0.00005 0.00000 -0.00047 -0.00045 2.10116 A4 2.08758 0.00011 0.00000 0.00341 0.00338 2.09097 A5 2.10232 -0.00004 0.00000 0.00025 0.00026 2.10258 A6 1.62137 0.00004 0.00000 -0.00503 -0.00506 1.61631 A7 2.02394 -0.00007 0.00000 -0.00216 -0.00215 2.02179 A8 1.74064 -0.00007 0.00000 -0.00013 -0.00016 1.74048 A9 1.70113 0.00003 0.00000 0.00158 0.00163 1.70276 A10 2.09018 -0.00012 0.00000 -0.00222 -0.00224 2.08794 A11 2.10172 0.00019 0.00000 0.00116 0.00118 2.10290 A12 1.61846 -0.00017 0.00000 0.00108 0.00106 1.61952 A13 2.02126 -0.00002 0.00000 0.00134 0.00135 2.02261 A14 1.74330 0.00002 0.00000 -0.00052 -0.00055 1.74275 A15 1.70330 0.00005 0.00000 -0.00133 -0.00128 1.70202 A16 2.06113 -0.00008 0.00000 0.00007 0.00004 2.06117 A17 2.10201 -0.00002 0.00000 -0.00069 -0.00068 2.10133 A18 2.10730 0.00010 0.00000 0.00103 0.00105 2.10835 A19 1.92526 -0.00012 0.00000 -0.00207 -0.00203 1.92324 A20 1.87273 -0.00008 0.00000 0.00073 0.00076 1.87349 A21 1.98033 0.00017 0.00000 0.00145 0.00134 1.98167 A22 1.85461 0.00008 0.00000 0.00064 0.00062 1.85523 A23 1.92054 -0.00001 0.00000 0.00026 0.00027 1.92081 A24 1.90542 -0.00005 0.00000 -0.00104 -0.00099 1.90443 A25 1.98184 -0.00024 0.00000 -0.00102 -0.00113 1.98071 A26 1.92322 0.00003 0.00000 0.00174 0.00177 1.92499 A27 1.87314 0.00015 0.00000 -0.00059 -0.00056 1.87258 A28 1.91945 0.00014 0.00000 0.00179 0.00181 1.92125 A29 1.90594 -0.00001 0.00000 -0.00191 -0.00187 1.90407 A30 1.85533 -0.00006 0.00000 -0.00006 -0.00007 1.85526 A31 1.56580 0.00012 0.00000 -0.00171 -0.00165 1.56414 A32 1.87350 -0.00001 0.00000 0.00359 0.00344 1.87694 A33 1.73466 -0.00011 0.00000 0.00642 0.00650 1.74116 A34 2.19948 -0.00011 0.00000 -0.00130 -0.00129 2.19819 A35 2.10243 0.00003 0.00000 -0.00216 -0.00218 2.10025 A36 1.86731 0.00007 0.00000 -0.00045 -0.00046 1.86685 A37 1.87613 0.00007 0.00000 -0.00262 -0.00278 1.87336 A38 1.55751 0.00001 0.00000 0.00715 0.00721 1.56472 A39 1.74576 -0.00010 0.00000 -0.00697 -0.00691 1.73885 A40 2.19848 0.00004 0.00000 -0.00070 -0.00069 2.19779 A41 1.86743 -0.00009 0.00000 0.00023 0.00023 1.86766 A42 2.10132 0.00006 0.00000 0.00118 0.00118 2.10250 A43 2.35371 0.00000 0.00000 -0.00007 -0.00008 2.35363 A44 1.90335 -0.00010 0.00000 -0.00014 -0.00016 1.90319 A45 2.02611 0.00010 0.00000 0.00026 0.00026 2.02637 A46 2.35307 0.00011 0.00000 0.00092 0.00093 2.35399 A47 1.90287 0.00020 0.00000 0.00057 0.00054 1.90341 A48 2.02725 -0.00031 0.00000 -0.00150 -0.00149 2.02576 A49 1.88367 -0.00008 0.00000 -0.00019 -0.00019 1.88348 D1 -0.60010 0.00002 0.00000 0.00238 0.00239 -0.59771 D2 2.94855 0.00003 0.00000 -0.00131 -0.00133 2.94722 D3 1.19603 -0.00002 0.00000 -0.00014 -0.00021 1.19582 D4 2.71036 -0.00001 0.00000 0.00101 0.00104 2.71140 D5 -0.02418 0.00001 0.00000 -0.00268 -0.00268 -0.02686 D6 -1.77670 -0.00004 0.00000 -0.00151 -0.00156 -1.77825 D7 -0.00636 0.00004 0.00000 0.00883 0.00884 0.00248 D8 -2.97838 0.00002 0.00000 0.00600 0.00603 -2.97235 D9 2.96701 0.00005 0.00000 0.01020 0.01018 2.97719 D10 -0.00501 0.00003 0.00000 0.00736 0.00737 0.00236 D11 2.74915 0.00001 0.00000 -0.02106 -0.02109 2.72807 D12 -1.52096 0.00000 0.00000 -0.02097 -0.02098 -1.54195 D13 0.58523 0.00000 0.00000 -0.02087 -0.02087 0.56436 D14 -0.78180 0.00000 0.00000 -0.01705 -0.01706 -0.79886 D15 1.23127 -0.00001 0.00000 -0.01696 -0.01695 1.21432 D16 -2.94572 -0.00001 0.00000 -0.01686 -0.01684 -2.96256 D17 1.02126 -0.00002 0.00000 -0.01594 -0.01590 1.00535 D18 3.03433 -0.00004 0.00000 -0.01585 -0.01580 3.01853 D19 -1.14267 -0.00004 0.00000 -0.01575 -0.01569 -1.15835 D20 -1.01968 -0.00012 0.00000 -0.02484 -0.02481 -1.04450 D21 1.20922 -0.00006 0.00000 -0.02341 -0.02339 1.18583 D22 -2.96621 0.00000 0.00000 -0.02142 -0.02141 -2.98762 D23 1.08702 0.00000 0.00000 -0.02251 -0.02252 1.06450 D24 -2.96726 0.00005 0.00000 -0.02109 -0.02110 -2.98835 D25 -0.85950 0.00011 0.00000 -0.01910 -0.01912 -0.87862 D26 -3.13554 -0.00009 0.00000 -0.02438 -0.02437 3.12327 D27 -0.90664 -0.00003 0.00000 -0.02296 -0.02295 -0.92959 D28 1.20112 0.00003 0.00000 -0.02097 -0.02097 1.18015 D29 0.60202 -0.00010 0.00000 -0.00212 -0.00211 0.59991 D30 -2.70968 -0.00009 0.00000 0.00055 0.00054 -2.70914 D31 -2.94915 0.00003 0.00000 -0.00104 -0.00101 -2.95016 D32 0.02233 0.00004 0.00000 0.00163 0.00163 0.02397 D33 -1.19595 0.00001 0.00000 -0.00176 -0.00169 -1.19764 D34 1.77554 0.00002 0.00000 0.00091 0.00095 1.77649 D35 -0.56529 0.00017 0.00000 -0.01628 -0.01627 -0.58157 D36 -2.72732 0.00014 0.00000 -0.01921 -0.01918 -2.74650 D37 1.54276 0.00011 0.00000 -0.01972 -0.01970 1.52306 D38 2.96767 0.00000 0.00000 -0.01732 -0.01733 2.95034 D39 0.80564 -0.00003 0.00000 -0.02025 -0.02024 0.78540 D40 -1.20746 -0.00006 0.00000 -0.02076 -0.02076 -1.22822 D41 1.16147 -0.00005 0.00000 -0.01590 -0.01595 1.14551 D42 -1.00056 -0.00008 0.00000 -0.01884 -0.01887 -1.01943 D43 -3.01366 -0.00012 0.00000 -0.01934 -0.01939 -3.03305 D44 -1.18004 -0.00018 0.00000 -0.02337 -0.02339 -1.20343 D45 1.05256 -0.00025 0.00000 -0.02459 -0.02461 1.02795 D46 2.99367 -0.00022 0.00000 -0.02144 -0.02145 2.97221 D47 2.99402 -0.00001 0.00000 -0.02126 -0.02124 2.97277 D48 -1.05657 -0.00009 0.00000 -0.02248 -0.02246 -1.07903 D49 0.88454 -0.00005 0.00000 -0.01933 -0.01931 0.86523 D50 0.93498 -0.00001 0.00000 -0.02217 -0.02217 0.91281 D51 -3.11561 -0.00008 0.00000 -0.02339 -0.02339 -3.13900 D52 -1.17450 -0.00005 0.00000 -0.02024 -0.02024 -1.19474 D53 -0.01470 0.00006 0.00000 0.02658 0.02659 0.01189 D54 2.14938 0.00003 0.00000 0.02949 0.02948 2.17886 D55 -2.10420 0.00003 0.00000 0.02934 0.02933 -2.07487 D56 -2.18119 0.00010 0.00000 0.02804 0.02806 -2.15314 D57 -0.01711 0.00008 0.00000 0.03094 0.03095 0.01383 D58 2.01249 0.00008 0.00000 0.03079 0.03080 2.04329 D59 2.07295 0.00004 0.00000 0.02772 0.02772 2.10067 D60 -2.04616 0.00001 0.00000 0.03063 0.03061 -2.01555 D61 -0.01656 0.00001 0.00000 0.03047 0.03047 0.01391 D62 -0.01854 -0.00003 0.00000 0.02775 0.02776 0.00922 D63 -1.80244 -0.00012 0.00000 0.02074 0.02079 -1.78165 D64 1.84355 -0.00015 0.00000 0.01891 0.01894 1.86248 D65 1.77468 0.00008 0.00000 0.02777 0.02774 1.80242 D66 -0.00921 -0.00001 0.00000 0.02077 0.02076 0.01156 D67 -2.64641 -0.00004 0.00000 0.01893 0.01892 -2.62750 D68 -1.86701 0.00007 0.00000 0.01926 0.01924 -1.84777 D69 2.63228 -0.00002 0.00000 0.01225 0.01226 2.64455 D70 -0.00492 -0.00005 0.00000 0.01042 0.01042 0.00549 D71 1.21650 -0.00006 0.00000 -0.02107 -0.02098 1.19552 D72 -1.93254 0.00009 0.00000 -0.01392 -0.01381 -1.94635 D73 -0.44579 -0.00014 0.00000 -0.02246 -0.02247 -0.46826 D74 2.68836 0.00001 0.00000 -0.01531 -0.01530 2.67306 D75 -3.12070 -0.00009 0.00000 -0.01477 -0.01481 -3.13550 D76 0.01346 0.00006 0.00000 -0.00762 -0.00764 0.00582 D77 -1.19394 -0.00004 0.00000 -0.02279 -0.02288 -1.21682 D78 1.94817 0.00002 0.00000 -0.01557 -0.01568 1.93249 D79 3.13594 -0.00004 0.00000 -0.01721 -0.01717 3.11877 D80 -0.00513 0.00002 0.00000 -0.00999 -0.00998 -0.01510 D81 0.46503 -0.00006 0.00000 -0.01828 -0.01827 0.44676 D82 -2.67605 0.00000 0.00000 -0.01107 -0.01107 -2.68712 D83 -0.01665 -0.00005 0.00000 0.00133 0.00137 -0.01528 D84 3.11907 0.00007 0.00000 0.00697 0.00703 3.12610 D85 0.01356 0.00002 0.00000 0.00519 0.00516 0.01872 D86 -3.12762 0.00006 0.00000 0.01089 0.01083 -3.11678 Item Value Threshold Converged? Maximum Force 0.001792 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.095057 0.001800 NO RMS Displacement 0.020111 0.001200 NO Predicted change in Energy=-3.106837D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.195848 2.768850 0.000529 2 6 0 -1.235771 2.940171 -0.993725 3 6 0 -1.492954 4.881140 0.881063 4 6 0 -2.328195 3.767660 0.968028 5 1 0 -2.720555 1.809552 0.116095 6 1 0 -2.956443 3.603105 1.855150 7 6 0 -0.937525 4.306003 -1.507300 8 1 0 0.095950 4.337631 -1.948255 9 1 0 -1.649548 4.508421 -2.355997 10 6 0 -1.090585 5.397260 -0.457161 11 1 0 -0.139737 5.990973 -0.376212 12 1 0 -1.887256 6.120252 -0.790505 13 1 0 -1.433917 5.602262 1.712650 14 1 0 -0.970187 2.106275 -1.663904 15 6 0 0.273557 3.727294 1.380172 16 1 0 -0.105856 3.599901 2.396949 17 6 0 0.404515 2.710586 0.412159 18 1 0 0.134711 1.660253 0.545172 19 6 0 1.326000 4.739623 1.091808 20 6 0 1.541783 3.091568 -0.467980 21 8 0 2.094248 2.582635 -1.429833 22 8 0 1.667369 5.795312 1.600384 23 8 0 2.063024 4.328123 -0.037055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392709 0.000000 3 C 2.393985 2.710781 0.000000 4 C 1.396851 2.393033 1.394642 0.000000 5 H 1.099512 2.171309 3.395119 2.171157 0.000000 6 H 2.171198 3.393564 2.173481 1.099435 2.509340 7 C 2.493945 1.489364 2.518643 2.889814 3.470861 8 H 3.392811 2.153486 3.290145 3.834847 4.311081 9 H 2.979558 2.118114 3.262207 3.472526 3.813423 10 C 2.887841 2.519180 1.489672 2.493680 3.982094 11 H 3.840781 3.300001 2.154917 3.396977 4.938347 12 H 3.457290 3.252483 2.117785 2.970110 4.483129 13 H 3.397075 3.801376 1.102289 2.172547 4.311505 14 H 2.170619 1.102296 3.801317 3.395799 2.514006 15 C 2.986635 2.921133 2.168186 2.634503 3.773636 16 H 3.286570 3.634368 2.421472 2.647405 3.904395 17 C 2.633386 2.172501 2.920884 2.982298 3.265819 18 H 2.637637 2.425822 3.624393 3.268926 2.891183 19 C 4.180699 3.761668 2.830361 3.783276 5.090377 20 C 3.780679 2.830925 3.772547 4.182817 4.489124 21 O 4.526095 3.377433 4.846791 5.168369 5.115650 22 O 5.161730 4.827987 3.367607 4.525017 6.110914 23 O 4.535497 3.704549 3.713994 4.539506 5.408261 6 7 8 9 10 6 H 0.000000 7 C 3.984490 0.000000 8 H 4.931786 1.124060 0.000000 9 H 4.501259 1.126160 1.800607 0.000000 10 C 3.470907 1.522190 2.180376 2.169804 0.000000 11 H 4.314478 2.180585 2.293558 2.897764 1.123904 12 H 3.805086 2.169627 2.907099 2.259484 1.126286 13 H 2.516947 3.506390 4.164374 4.218635 2.206351 14 H 4.309228 2.205537 2.489267 2.590527 3.507322 15 C 3.267097 3.184198 3.388580 4.274044 2.832925 16 H 2.901621 4.053815 4.412003 5.079261 3.513707 17 C 3.764950 2.833858 2.883408 3.887682 3.195193 18 H 3.878910 3.516009 3.658829 4.439867 4.058478 19 C 4.495963 3.473749 3.304028 4.560120 2.944771 20 C 5.088481 2.949916 2.415434 3.969468 3.499385 21 O 6.110806 3.488216 2.709607 4.310736 4.360203 22 O 5.123506 4.319863 4.145724 5.320806 3.463849 23 O 5.413052 3.341468 2.742655 4.381003 3.356307 11 12 13 14 15 11 H 0.000000 12 H 1.800604 0.000000 13 H 2.487839 2.596078 0.000000 14 H 4.175964 4.209020 4.882426 0.000000 15 C 2.894812 3.886798 2.557638 3.666196 0.000000 16 H 3.661802 4.436826 2.498291 4.412314 1.092712 17 C 3.417408 4.280705 3.665091 2.562232 1.409926 18 H 4.436147 5.075822 4.400344 2.509930 2.233643 19 C 2.422673 3.971682 2.957487 4.449825 1.488489 20 C 3.352981 4.586421 4.462457 2.951445 2.329852 21 O 4.209226 5.364313 5.607254 3.110060 3.538543 22 O 2.685302 4.296196 3.109316 5.587599 2.503578 23 O 2.780693 4.402741 4.112602 4.096781 2.360449 16 17 18 19 20 16 H 0.000000 17 C 2.233999 0.000000 18 H 2.692431 1.092559 0.000000 19 C 2.247792 2.329817 3.346715 0.000000 20 C 3.343791 1.487674 2.248331 2.279383 0.000000 21 O 4.529851 2.502900 2.931078 3.406094 1.220406 22 O 2.932349 3.538673 4.534448 1.220517 3.406483 23 O 3.340467 2.359846 3.342889 1.409563 1.409417 21 22 23 21 O 0.000000 22 O 4.436861 0.000000 23 O 2.233279 2.233918 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 2.299639 -0.724391 -0.655194 2 6 0 1.360052 -1.361964 0.151229 3 6 0 1.383787 1.348491 0.116518 4 6 0 2.311768 0.672266 -0.675060 5 1 0 2.903832 -1.296125 -1.374219 6 1 0 2.923799 1.212862 -1.411220 7 6 0 0.957666 -0.747303 1.446792 8 1 0 -0.060045 -1.114909 1.751163 9 1 0 1.675308 -1.118058 2.231500 10 6 0 0.979562 0.774642 1.430453 11 1 0 -0.022499 1.178316 1.740424 12 1 0 1.718774 1.140749 2.197297 13 1 0 1.234437 2.434292 -0.000835 14 1 0 1.191179 -2.447545 0.061497 15 6 0 -0.287765 0.698860 -1.102057 16 1 0 0.069132 1.333366 -1.916947 17 6 0 -0.296900 -0.711014 -1.093975 18 1 0 0.061094 -1.358983 -1.897505 19 6 0 -1.416589 1.145390 -0.240681 20 6 0 -1.435180 -1.133909 -0.234526 21 8 0 -1.909381 -2.207651 0.099545 22 8 0 -1.866603 2.229002 0.095374 23 8 0 -2.077922 0.012352 0.274812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204705 0.8801707 0.6750270 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5303024787 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504085227810E-01 A.U. after 15 cycles Convg = 0.4367D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001219303 -0.000208031 0.001018275 2 6 0.001067958 -0.000141290 -0.001082067 3 6 -0.000184233 -0.000191800 0.000144873 4 6 -0.000009131 0.000359094 0.000024495 5 1 0.000005936 -0.000064903 0.000116208 6 1 0.000042265 0.000007088 0.000030944 7 6 0.000158210 0.000283516 -0.000134209 8 1 -0.000011089 0.000092705 -0.000009557 9 1 0.000016467 -0.000030957 -0.000029817 10 6 -0.000089285 -0.000035670 -0.000151939 11 1 0.000061933 -0.000098830 0.000031427 12 1 0.000054496 0.000050760 0.000061814 13 1 -0.000036245 -0.000000308 -0.000052508 14 1 0.000030185 -0.000016321 -0.000058453 15 6 0.000216368 0.000068033 0.000299334 16 1 -0.000122526 0.000038322 -0.000056870 17 6 -0.000100036 -0.000230969 0.000229272 18 1 0.000061061 -0.000033883 -0.000090087 19 6 -0.000173677 0.000153327 -0.000146405 20 6 0.000108093 -0.000131705 0.000014643 21 8 -0.000042483 -0.000114039 -0.000397607 22 8 0.000077928 -0.000049336 0.000089043 23 8 0.000087108 0.000295194 0.000149192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219303 RMS 0.000295860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001571533 RMS 0.000152099 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 27 28 29 30 31 36 37 38 39 40 41 42 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07706 0.00164 0.00447 0.00768 0.00842 Eigenvalues --- 0.01112 0.01255 0.01460 0.01792 0.02023 Eigenvalues --- 0.02600 0.02720 0.02877 0.03004 0.03404 Eigenvalues --- 0.03521 0.03575 0.03683 0.03796 0.03862 Eigenvalues --- 0.04122 0.04232 0.04543 0.04616 0.06270 Eigenvalues --- 0.06485 0.06619 0.06869 0.07416 0.08339 Eigenvalues --- 0.09010 0.09657 0.10081 0.10486 0.11938 Eigenvalues --- 0.13049 0.13739 0.15355 0.16482 0.22684 Eigenvalues --- 0.27872 0.30205 0.31578 0.33236 0.34357 Eigenvalues --- 0.35660 0.38678 0.39499 0.39768 0.39905 Eigenvalues --- 0.40151 0.40428 0.40613 0.40754 0.41009 Eigenvalues --- 0.44688 0.45199 0.47468 0.49408 0.52828 Eigenvalues --- 0.67916 0.96465 0.97191 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D69 1 0.58588 0.54896 -0.14930 -0.13674 0.13235 D4 D81 D30 D29 D74 1 0.12446 -0.12228 -0.12188 -0.11913 0.11889 RFO step: Lambda0=4.668061632D-08 Lambda=-2.23743076D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00752641 RMS(Int)= 0.00002268 Iteration 2 RMS(Cart)= 0.00002958 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63184 0.00157 0.00000 0.00341 0.00341 2.63525 R2 2.63967 0.00010 0.00000 -0.00019 -0.00018 2.63948 R3 2.07778 0.00007 0.00000 -0.00005 -0.00005 2.07773 R4 2.81449 0.00030 0.00000 0.00070 0.00069 2.81518 R5 2.08304 0.00006 0.00000 -0.00011 -0.00011 2.08293 R6 4.10543 0.00003 0.00000 -0.00341 -0.00341 4.10202 R7 2.63549 -0.00011 0.00000 -0.00056 -0.00056 2.63494 R8 2.81507 0.00017 0.00000 0.00018 0.00018 2.81525 R9 2.08302 -0.00004 0.00000 -0.00009 -0.00009 2.08293 R10 4.09728 0.00012 0.00000 0.00396 0.00396 4.10123 R11 2.07763 0.00000 0.00000 0.00009 0.00009 2.07772 R12 2.12417 0.00000 0.00000 -0.00005 -0.00005 2.12412 R13 2.12813 0.00001 0.00000 0.00001 0.00001 2.12815 R14 2.87652 0.00003 0.00000 -0.00018 -0.00019 2.87633 R15 2.12387 0.00000 0.00000 0.00020 0.00020 2.12407 R16 2.12837 -0.00002 0.00000 -0.00022 -0.00022 2.12816 R17 2.06493 -0.00001 0.00000 -0.00023 -0.00023 2.06469 R18 2.66437 0.00026 0.00000 0.00045 0.00044 2.66482 R19 2.81284 0.00005 0.00000 -0.00051 -0.00051 2.81233 R20 2.06464 0.00001 0.00000 0.00003 0.00003 2.06466 R21 2.81130 0.00021 0.00000 0.00102 0.00102 2.81232 R22 2.30644 0.00002 0.00000 0.00005 0.00005 2.30649 R23 2.66369 0.00006 0.00000 0.00006 0.00006 2.66375 R24 2.30623 0.00034 0.00000 0.00024 0.00024 2.30647 R25 2.66341 0.00034 0.00000 0.00049 0.00049 2.66390 A1 2.06215 -0.00025 0.00000 -0.00065 -0.00066 2.06150 A2 2.10753 0.00019 0.00000 0.00025 0.00026 2.10779 A3 2.10116 0.00005 0.00000 0.00013 0.00014 2.10129 A4 2.09097 -0.00011 0.00000 -0.00186 -0.00186 2.08910 A5 2.10258 0.00010 0.00000 0.00030 0.00030 2.10288 A6 1.61631 0.00001 0.00000 0.00193 0.00193 1.61824 A7 2.02179 0.00002 0.00000 0.00027 0.00027 2.02206 A8 1.74048 -0.00005 0.00000 0.00122 0.00122 1.74169 A9 1.70276 0.00001 0.00000 0.00013 0.00014 1.70290 A10 2.08794 0.00011 0.00000 0.00108 0.00107 2.08901 A11 2.10290 -0.00011 0.00000 -0.00026 -0.00026 2.10264 A12 1.61952 0.00018 0.00000 -0.00103 -0.00103 1.61849 A13 2.02261 -0.00001 0.00000 -0.00035 -0.00035 2.02226 A14 1.74275 -0.00017 0.00000 -0.00069 -0.00069 1.74206 A15 1.70202 0.00001 0.00000 0.00056 0.00057 1.70259 A16 2.06117 0.00013 0.00000 0.00044 0.00043 2.06161 A17 2.10133 -0.00003 0.00000 -0.00009 -0.00009 2.10124 A18 2.10835 -0.00010 0.00000 -0.00061 -0.00060 2.10775 A19 1.92324 0.00006 0.00000 0.00092 0.00093 1.92417 A20 1.87349 0.00005 0.00000 -0.00048 -0.00047 1.87302 A21 1.98167 -0.00011 0.00000 -0.00025 -0.00027 1.98140 A22 1.85523 -0.00003 0.00000 -0.00030 -0.00031 1.85492 A23 1.92081 0.00000 0.00000 -0.00061 -0.00060 1.92021 A24 1.90443 0.00004 0.00000 0.00072 0.00073 1.90516 A25 1.98071 0.00022 0.00000 0.00051 0.00049 1.98120 A26 1.92499 -0.00005 0.00000 -0.00073 -0.00073 1.92427 A27 1.87258 -0.00012 0.00000 0.00024 0.00025 1.87283 A28 1.92125 -0.00013 0.00000 -0.00095 -0.00095 1.92031 A29 1.90407 0.00003 0.00000 0.00113 0.00113 1.90520 A30 1.85526 0.00005 0.00000 -0.00017 -0.00018 1.85508 A31 1.56414 -0.00003 0.00000 -0.00001 0.00000 1.56415 A32 1.87694 0.00002 0.00000 -0.00168 -0.00170 1.87524 A33 1.74116 -0.00004 0.00000 -0.00297 -0.00296 1.73820 A34 2.19819 0.00003 0.00000 0.00029 0.00029 2.19848 A35 2.10025 0.00002 0.00000 0.00162 0.00162 2.10187 A36 1.86685 -0.00002 0.00000 0.00041 0.00040 1.86725 A37 1.87336 0.00003 0.00000 0.00176 0.00174 1.87510 A38 1.56472 0.00003 0.00000 -0.00038 -0.00038 1.56435 A39 1.73885 -0.00017 0.00000 -0.00043 -0.00042 1.73843 A40 2.19779 0.00003 0.00000 0.00099 0.00099 2.19878 A41 1.86766 0.00003 0.00000 -0.00044 -0.00044 1.86722 A42 2.10250 -0.00003 0.00000 -0.00106 -0.00106 2.10144 A43 2.35363 -0.00004 0.00000 -0.00009 -0.00009 2.35354 A44 1.90319 0.00006 0.00000 0.00016 0.00015 1.90334 A45 2.02637 -0.00002 0.00000 -0.00006 -0.00006 2.02630 A46 2.35399 -0.00005 0.00000 -0.00041 -0.00041 2.35358 A47 1.90341 -0.00012 0.00000 -0.00008 -0.00009 1.90332 A48 2.02576 0.00017 0.00000 0.00052 0.00052 2.02628 A49 1.88348 0.00004 0.00000 0.00001 0.00001 1.88349 D1 -0.59771 0.00002 0.00000 -0.00164 -0.00163 -0.59934 D2 2.94722 -0.00002 0.00000 0.00198 0.00198 2.94920 D3 1.19582 -0.00005 0.00000 0.00061 0.00060 1.19642 D4 2.71140 0.00008 0.00000 0.00013 0.00013 2.71153 D5 -0.02686 0.00004 0.00000 0.00375 0.00375 -0.02311 D6 -1.77825 0.00001 0.00000 0.00237 0.00237 -1.77589 D7 0.00248 0.00000 0.00000 -0.00245 -0.00245 0.00003 D8 -2.97235 0.00004 0.00000 -0.00070 -0.00070 -2.97305 D9 2.97719 -0.00005 0.00000 -0.00419 -0.00419 2.97300 D10 0.00236 -0.00001 0.00000 -0.00245 -0.00245 -0.00008 D11 2.72807 -0.00008 0.00000 0.00847 0.00847 2.73653 D12 -1.54195 -0.00006 0.00000 0.00833 0.00832 -1.53362 D13 0.56436 -0.00004 0.00000 0.00874 0.00874 0.57310 D14 -0.79886 -0.00002 0.00000 0.00505 0.00505 -0.79381 D15 1.21432 0.00000 0.00000 0.00491 0.00491 1.21922 D16 -2.96256 0.00002 0.00000 0.00532 0.00532 -2.95724 D17 1.00535 -0.00003 0.00000 0.00594 0.00594 1.01130 D18 3.01853 -0.00001 0.00000 0.00579 0.00580 3.02433 D19 -1.15835 0.00001 0.00000 0.00621 0.00621 -1.15214 D20 -1.04450 0.00008 0.00000 0.00807 0.00807 -1.03642 D21 1.18583 0.00014 0.00000 0.00939 0.00940 1.19523 D22 -2.98762 0.00010 0.00000 0.00820 0.00820 -2.97942 D23 1.06450 -0.00004 0.00000 0.00679 0.00679 1.07129 D24 -2.98835 0.00002 0.00000 0.00811 0.00811 -2.98024 D25 -0.87862 -0.00002 0.00000 0.00691 0.00692 -0.87170 D26 3.12327 -0.00003 0.00000 0.00740 0.00740 3.13067 D27 -0.92959 0.00003 0.00000 0.00872 0.00872 -0.92087 D28 1.18015 0.00000 0.00000 0.00752 0.00752 1.18767 D29 0.59991 0.00000 0.00000 -0.00016 -0.00016 0.59975 D30 -2.70914 -0.00003 0.00000 -0.00187 -0.00187 -2.71101 D31 -2.95016 -0.00002 0.00000 0.00106 0.00107 -2.94909 D32 0.02397 -0.00006 0.00000 -0.00064 -0.00064 0.02333 D33 -1.19764 0.00008 0.00000 0.00106 0.00106 -1.19657 D34 1.77649 0.00005 0.00000 -0.00065 -0.00064 1.77585 D35 -0.58157 -0.00010 0.00000 0.00722 0.00722 -0.57435 D36 -2.74650 -0.00006 0.00000 0.00866 0.00866 -2.73784 D37 1.52306 -0.00002 0.00000 0.00911 0.00911 1.53217 D38 2.95034 -0.00005 0.00000 0.00604 0.00604 2.95638 D39 0.78540 -0.00001 0.00000 0.00749 0.00749 0.79288 D40 -1.22822 0.00003 0.00000 0.00794 0.00794 -1.22029 D41 1.14551 0.00003 0.00000 0.00587 0.00586 1.15138 D42 -1.01943 0.00007 0.00000 0.00731 0.00731 -1.01212 D43 -3.03305 0.00011 0.00000 0.00777 0.00776 -3.02529 D44 -1.20343 0.00010 0.00000 0.00808 0.00808 -1.19535 D45 1.02795 0.00012 0.00000 0.00799 0.00799 1.03594 D46 2.97221 0.00009 0.00000 0.00671 0.00671 2.97892 D47 2.97277 -0.00002 0.00000 0.00732 0.00733 2.98010 D48 -1.07903 0.00000 0.00000 0.00723 0.00723 -1.07180 D49 0.86523 -0.00003 0.00000 0.00595 0.00595 0.87118 D50 0.91281 0.00003 0.00000 0.00770 0.00770 0.92051 D51 -3.13900 0.00005 0.00000 0.00761 0.00761 -3.13139 D52 -1.19474 0.00002 0.00000 0.00633 0.00633 -1.18841 D53 0.01189 -0.00004 0.00000 -0.01112 -0.01112 0.00077 D54 2.17886 -0.00005 0.00000 -0.01245 -0.01245 2.16641 D55 -2.07487 -0.00005 0.00000 -0.01254 -0.01254 -2.08741 D56 -2.15314 -0.00004 0.00000 -0.01168 -0.01168 -2.16482 D57 0.01383 -0.00005 0.00000 -0.01301 -0.01301 0.00083 D58 2.04329 -0.00005 0.00000 -0.01310 -0.01310 2.03019 D59 2.10067 -0.00002 0.00000 -0.01139 -0.01139 2.08928 D60 -2.01555 -0.00003 0.00000 -0.01271 -0.01272 -2.02826 D61 0.01391 -0.00003 0.00000 -0.01281 -0.01281 0.00110 D62 0.00922 0.00009 0.00000 -0.00891 -0.00891 0.00031 D63 -1.78165 0.00000 0.00000 -0.01030 -0.01030 -1.79195 D64 1.86248 -0.00008 0.00000 -0.00886 -0.00886 1.85363 D65 1.80242 0.00008 0.00000 -0.01015 -0.01015 1.79227 D66 0.01156 -0.00001 0.00000 -0.01154 -0.01154 0.00001 D67 -2.62750 -0.00009 0.00000 -0.01010 -0.01010 -2.63759 D68 -1.84777 0.00013 0.00000 -0.00504 -0.00505 -1.85282 D69 2.64455 0.00004 0.00000 -0.00644 -0.00644 2.63811 D70 0.00549 -0.00003 0.00000 -0.00500 -0.00500 0.00050 D71 1.19552 0.00005 0.00000 0.00916 0.00917 1.20469 D72 -1.94635 0.00002 0.00000 0.00664 0.00666 -1.93969 D73 -0.46826 0.00010 0.00000 0.01059 0.01059 -0.45767 D74 2.67306 0.00008 0.00000 0.00807 0.00808 2.68114 D75 -3.13550 0.00005 0.00000 0.00627 0.00627 -3.12924 D76 0.00582 0.00002 0.00000 0.00376 0.00375 0.00957 D77 -1.21682 0.00011 0.00000 0.01086 0.01085 -1.20597 D78 1.93249 0.00002 0.00000 0.00630 0.00629 1.93878 D79 3.11877 0.00013 0.00000 0.00926 0.00926 3.12803 D80 -0.01510 0.00004 0.00000 0.00469 0.00469 -0.01041 D81 0.44676 0.00004 0.00000 0.00991 0.00991 0.45667 D82 -2.68712 -0.00005 0.00000 0.00535 0.00535 -2.68177 D83 -0.01528 0.00001 0.00000 -0.00081 -0.00080 -0.01608 D84 3.12610 -0.00001 0.00000 -0.00279 -0.00279 3.12331 D85 0.01872 -0.00003 0.00000 -0.00232 -0.00233 0.01639 D86 -3.11678 -0.00010 0.00000 -0.00592 -0.00593 -3.12271 Item Value Threshold Converged? Maximum Force 0.001572 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.036927 0.001800 NO RMS Displacement 0.007526 0.001200 NO Predicted change in Energy=-1.121843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.196944 2.768356 0.003962 2 6 0 -1.235432 2.936336 -0.992004 3 6 0 -1.491783 4.882611 0.877883 4 6 0 -2.328919 3.771116 0.967279 5 1 0 -2.720522 1.809048 0.124217 6 1 0 -2.957698 3.610544 1.854814 7 6 0 -0.940529 4.301467 -1.510415 8 1 0 0.089437 4.332935 -1.959450 9 1 0 -1.658999 4.502070 -2.354103 10 6 0 -1.084994 5.394277 -0.460819 11 1 0 -0.128427 5.978906 -0.379682 12 1 0 -1.874434 6.124952 -0.794227 13 1 0 -1.432490 5.605901 1.707504 14 1 0 -0.970759 2.100780 -1.660379 15 6 0 0.272608 3.724147 1.382856 16 1 0 -0.112478 3.593289 2.396924 17 6 0 0.405969 2.711524 0.410557 18 1 0 0.142334 1.659103 0.539490 19 6 0 1.324366 4.738647 1.101084 20 6 0 1.540407 3.101327 -0.470284 21 8 0 2.088119 2.602175 -1.440107 22 8 0 1.667102 5.789682 1.618367 23 8 0 2.060847 4.335657 -0.031236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394514 0.000000 3 C 2.393964 2.711121 0.000000 4 C 1.396755 2.394026 1.394349 0.000000 5 H 1.099485 2.173066 3.394790 2.171133 0.000000 6 H 2.171101 3.394868 2.172891 1.099484 2.509304 7 C 2.494462 1.489732 2.519042 2.889267 3.471678 8 H 3.395648 2.154465 3.294367 3.837946 4.313646 9 H 2.975840 2.118077 3.258605 3.466218 3.810679 10 C 2.889276 2.519180 1.489765 2.494286 3.983853 11 H 3.838433 3.295092 2.154546 3.395703 4.935644 12 H 3.465235 3.258023 2.117967 2.974896 4.492932 13 H 3.396778 3.801677 1.102241 2.172085 4.310675 14 H 2.172377 1.102239 3.801687 3.396942 2.516259 15 C 2.985560 2.921436 2.170279 2.634929 3.769695 16 H 3.278991 3.630076 2.423287 2.643505 3.892379 17 C 2.635091 2.170695 2.921211 2.985346 3.266711 18 H 2.643757 2.423847 3.629856 3.278825 2.896701 19 C 4.181548 3.765888 2.828646 3.781601 5.089001 20 C 3.782007 2.829258 3.766259 4.181733 4.492097 21 O 4.524900 3.370231 4.836234 5.164509 5.118514 22 O 5.163871 4.835321 3.368924 4.524014 6.109761 23 O 4.537230 3.707645 3.707673 4.537156 5.410121 6 7 8 9 10 6 H 0.000000 7 C 3.983856 0.000000 8 H 4.935128 1.124034 0.000000 9 H 4.494043 1.126166 1.800385 0.000000 10 C 3.471438 1.522090 2.179824 2.170263 0.000000 11 H 4.313570 2.179878 2.291801 2.902074 1.124008 12 H 3.809610 2.170300 2.902733 2.261277 1.126172 13 H 2.515832 3.506932 4.169323 4.215021 2.206164 14 H 4.310904 2.205998 2.489171 2.592513 3.507011 15 C 3.266577 3.189987 3.402232 4.277983 2.834000 16 H 2.896456 4.056413 4.423329 5.078373 3.515116 17 C 3.769399 2.833922 2.888962 3.887608 3.190523 18 H 3.892094 3.515223 3.660174 4.438485 4.056905 19 C 4.491859 3.484366 3.325135 4.571078 2.945235 20 C 5.089041 2.945718 2.416565 3.968256 3.485748 21 O 6.110121 3.473507 2.694435 4.299522 4.338604 22 O 5.117942 4.336335 4.172758 5.338671 3.471799 23 O 5.410062 3.346252 2.757621 4.388697 3.346869 11 12 13 14 15 11 H 0.000000 12 H 1.800476 0.000000 13 H 2.489188 2.592949 0.000000 14 H 4.170080 4.214358 4.882797 0.000000 15 C 2.889863 3.887589 2.560030 3.666410 0.000000 16 H 3.660732 4.438159 2.503665 4.407487 1.092588 17 C 3.403798 4.278228 3.665981 2.560697 1.410162 18 H 4.424803 5.078382 4.406988 2.504691 2.234423 19 C 2.416923 3.968169 2.952986 4.455516 1.488221 20 C 3.327713 4.572569 4.455757 2.953537 2.330096 21 O 4.176109 5.341249 5.596830 3.107516 3.538930 22 O 2.692941 4.298313 3.106315 5.596114 2.503301 23 O 2.759457 4.389780 4.103674 4.103586 2.360381 16 17 18 19 20 16 H 0.000000 17 C 2.234268 0.000000 18 H 2.693709 1.092573 0.000000 19 C 2.248458 2.330131 3.346069 0.000000 20 C 3.345884 1.488214 2.248170 2.279625 0.000000 21 O 4.532962 2.503307 2.931599 3.406682 1.220531 22 O 2.932098 3.538972 4.533275 1.220543 3.406724 23 O 3.342217 2.360426 3.342210 1.409594 1.409678 21 22 23 21 O 0.000000 22 O 4.437535 0.000000 23 O 2.233970 2.233923 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 2.306329 -0.699760 -0.663316 2 6 0 1.370224 -1.356090 0.135188 3 6 0 1.371315 1.355031 0.133331 4 6 0 2.306793 0.696995 -0.664215 5 1 0 2.914249 -1.256729 -1.390699 6 1 0 2.915161 1.252574 -1.392284 7 6 0 0.965638 -0.760463 1.439350 8 1 0 -0.045535 -1.144348 1.745316 9 1 0 1.692056 -1.130177 2.216446 10 6 0 0.966786 0.761626 1.438562 11 1 0 -0.043492 1.147451 1.744946 12 1 0 1.694611 1.131097 2.214465 13 1 0 1.213045 2.440854 0.029055 14 1 0 1.211033 -2.441941 0.032638 15 6 0 -0.291843 0.704663 -1.099974 16 1 0 0.066648 1.345848 -1.908747 17 6 0 -0.292417 -0.705499 -1.099427 18 1 0 0.065480 -1.347860 -1.907510 19 6 0 -1.424542 1.140214 -0.238528 20 6 0 -1.425904 -1.139410 -0.238202 21 8 0 -1.887714 -2.218014 0.098017 22 8 0 -1.884611 2.219520 0.097863 23 8 0 -2.077366 0.000917 0.274090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200469 0.8807474 0.6753549 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5495023019 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504197384031E-01 A.U. after 13 cycles Convg = 0.7928D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121752 0.000017878 -0.000119929 2 6 -0.000093296 -0.000008906 0.000153742 3 6 0.000013321 0.000014890 -0.000002799 4 6 -0.000023608 -0.000042091 -0.000006226 5 1 -0.000001806 0.000005701 -0.000010194 6 1 -0.000006010 -0.000001962 0.000004399 7 6 0.000013934 0.000022930 -0.000021645 8 1 0.000000144 -0.000010775 0.000006349 9 1 -0.000007734 0.000002844 0.000003370 10 6 -0.000013856 -0.000018102 0.000012262 11 1 0.000003886 -0.000005449 0.000009207 12 1 0.000007354 0.000001600 -0.000011682 13 1 0.000010834 0.000017942 -0.000006292 14 1 0.000002216 -0.000006488 0.000016680 15 6 -0.000001059 -0.000043753 -0.000054805 16 1 0.000018465 0.000024898 0.000001626 17 6 0.000045248 0.000046288 0.000013236 18 1 -0.000013978 0.000004552 -0.000005993 19 6 -0.000027249 0.000003691 0.000026987 20 6 -0.000020061 0.000015355 0.000004826 21 8 -0.000010315 0.000007242 -0.000003313 22 8 -0.000001942 -0.000008926 0.000003023 23 8 -0.000016239 -0.000039359 -0.000012830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153742 RMS 0.000034688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000154658 RMS 0.000016683 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 27 28 29 30 31 36 37 38 39 40 41 42 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07680 0.00136 0.00437 0.00775 0.00848 Eigenvalues --- 0.01120 0.01237 0.01465 0.01796 0.02017 Eigenvalues --- 0.02590 0.02700 0.02860 0.03014 0.03405 Eigenvalues --- 0.03518 0.03573 0.03682 0.03792 0.03859 Eigenvalues --- 0.04122 0.04238 0.04528 0.04604 0.06215 Eigenvalues --- 0.06492 0.06618 0.06875 0.07411 0.08323 Eigenvalues --- 0.08976 0.09653 0.10076 0.10479 0.11951 Eigenvalues --- 0.13087 0.13717 0.15371 0.16491 0.22753 Eigenvalues --- 0.27897 0.30244 0.31586 0.33229 0.34468 Eigenvalues --- 0.35716 0.38695 0.39536 0.39782 0.39906 Eigenvalues --- 0.40151 0.40428 0.40613 0.40757 0.41007 Eigenvalues --- 0.44728 0.45268 0.47696 0.49517 0.52856 Eigenvalues --- 0.67960 0.96519 0.97202 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D69 1 0.58361 0.54839 -0.14964 -0.13957 0.13416 D4 D30 D74 D81 D1 1 0.12538 -0.12011 0.12008 -0.11925 0.11804 RFO step: Lambda0=2.201337418D-09 Lambda=-3.12552247D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092681 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63525 -0.00015 0.00000 -0.00044 -0.00044 2.63481 R2 2.63948 0.00000 0.00000 0.00003 0.00003 2.63952 R3 2.07773 -0.00001 0.00000 0.00001 0.00001 2.07773 R4 2.81518 0.00001 0.00000 0.00005 0.00005 2.81523 R5 2.08293 0.00000 0.00000 0.00003 0.00003 2.08296 R6 4.10202 -0.00003 0.00000 -0.00078 -0.00078 4.10124 R7 2.63494 0.00003 0.00000 0.00008 0.00008 2.63502 R8 2.81525 -0.00002 0.00000 -0.00002 -0.00002 2.81523 R9 2.08293 0.00001 0.00000 0.00002 0.00002 2.08295 R10 4.10123 -0.00001 0.00000 0.00034 0.00034 4.10157 R11 2.07772 0.00001 0.00000 0.00001 0.00001 2.07773 R12 2.12412 0.00000 0.00000 -0.00004 -0.00004 2.12408 R13 2.12815 0.00000 0.00000 0.00001 0.00001 2.12816 R14 2.87633 -0.00002 0.00000 -0.00004 -0.00004 2.87629 R15 2.12407 0.00000 0.00000 0.00003 0.00003 2.12409 R16 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12814 R17 2.06469 -0.00001 0.00000 -0.00002 -0.00002 2.06467 R18 2.66482 -0.00005 0.00000 -0.00021 -0.00021 2.66461 R19 2.81233 -0.00004 0.00000 -0.00011 -0.00011 2.81222 R20 2.06466 0.00000 0.00000 0.00002 0.00002 2.06469 R21 2.81232 -0.00003 0.00000 -0.00007 -0.00007 2.81225 R22 2.30649 -0.00001 0.00000 -0.00002 -0.00002 2.30647 R23 2.66375 0.00001 0.00000 0.00011 0.00011 2.66385 R24 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R25 2.66390 -0.00003 0.00000 -0.00011 -0.00011 2.66379 A1 2.06150 0.00003 0.00000 0.00008 0.00008 2.06158 A2 2.10779 -0.00002 0.00000 0.00000 0.00000 2.10779 A3 2.10129 -0.00001 0.00000 -0.00004 -0.00004 2.10126 A4 2.08910 0.00002 0.00000 -0.00007 -0.00007 2.08903 A5 2.10288 -0.00002 0.00000 -0.00016 -0.00016 2.10271 A6 1.61824 0.00002 0.00000 0.00044 0.00044 1.61868 A7 2.02206 0.00000 0.00000 0.00009 0.00009 2.02214 A8 1.74169 -0.00001 0.00000 0.00017 0.00017 1.74187 A9 1.70290 -0.00001 0.00000 -0.00026 -0.00026 1.70265 A10 2.08901 -0.00001 0.00000 0.00010 0.00010 2.08911 A11 2.10264 0.00002 0.00000 0.00029 0.00029 2.10293 A12 1.61849 0.00000 0.00000 -0.00010 -0.00010 1.61839 A13 2.02226 -0.00001 0.00000 -0.00032 -0.00032 2.02194 A14 1.74206 -0.00001 0.00000 -0.00021 -0.00021 1.74185 A15 1.70259 0.00001 0.00000 0.00014 0.00014 1.70273 A16 2.06161 -0.00003 0.00000 -0.00017 -0.00017 2.06144 A17 2.10124 0.00001 0.00000 0.00006 0.00006 2.10131 A18 2.10775 0.00001 0.00000 0.00009 0.00009 2.10784 A19 1.92417 -0.00001 0.00000 0.00002 0.00002 1.92419 A20 1.87302 0.00001 0.00000 -0.00003 -0.00003 1.87299 A21 1.98140 -0.00001 0.00000 -0.00024 -0.00024 1.98116 A22 1.85492 0.00000 0.00000 0.00011 0.00011 1.85503 A23 1.92021 0.00001 0.00000 0.00019 0.00019 1.92040 A24 1.90516 0.00000 0.00000 -0.00005 -0.00005 1.90511 A25 1.98120 0.00000 0.00000 0.00012 0.00012 1.98132 A26 1.92427 -0.00001 0.00000 -0.00020 -0.00020 1.92406 A27 1.87283 0.00001 0.00000 0.00025 0.00025 1.87308 A28 1.92031 0.00001 0.00000 0.00004 0.00004 1.92034 A29 1.90520 -0.00001 0.00000 -0.00015 -0.00015 1.90505 A30 1.85508 0.00000 0.00000 -0.00005 -0.00005 1.85503 A31 1.56415 0.00001 0.00000 0.00010 0.00010 1.56425 A32 1.87524 0.00000 0.00000 -0.00017 -0.00017 1.87507 A33 1.73820 -0.00001 0.00000 -0.00022 -0.00022 1.73798 A34 2.19848 0.00000 0.00000 0.00045 0.00045 2.19893 A35 2.10187 -0.00001 0.00000 -0.00043 -0.00043 2.10144 A36 1.86725 0.00001 0.00000 0.00008 0.00008 1.86733 A37 1.87510 0.00001 0.00000 0.00017 0.00017 1.87526 A38 1.56435 0.00000 0.00000 -0.00033 -0.00033 1.56401 A39 1.73843 -0.00002 0.00000 0.00017 0.00017 1.73860 A40 2.19878 0.00000 0.00000 -0.00006 -0.00006 2.19872 A41 1.86722 0.00001 0.00000 0.00004 0.00004 1.86725 A42 2.10144 0.00000 0.00000 0.00004 0.00004 2.10148 A43 2.35354 0.00000 0.00000 0.00008 0.00008 2.35362 A44 1.90334 -0.00002 0.00000 -0.00011 -0.00011 1.90323 A45 2.02630 0.00001 0.00000 0.00003 0.00003 2.02633 A46 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A47 1.90332 -0.00001 0.00000 -0.00004 -0.00004 1.90328 A48 2.02628 0.00000 0.00000 0.00006 0.00006 2.02634 A49 1.88349 0.00000 0.00000 0.00004 0.00004 1.88353 D1 -0.59934 0.00000 0.00000 -0.00043 -0.00043 -0.59977 D2 2.94920 0.00000 0.00000 -0.00003 -0.00003 2.94917 D3 1.19642 0.00000 0.00000 0.00003 0.00003 1.19645 D4 2.71153 0.00000 0.00000 -0.00068 -0.00068 2.71085 D5 -0.02311 0.00000 0.00000 -0.00029 -0.00029 -0.02340 D6 -1.77589 -0.00001 0.00000 -0.00023 -0.00023 -1.77612 D7 0.00003 0.00000 0.00000 -0.00025 -0.00025 -0.00022 D8 -2.97305 0.00000 0.00000 -0.00016 -0.00016 -2.97321 D9 2.97300 0.00000 0.00000 0.00001 0.00001 2.97300 D10 -0.00008 0.00000 0.00000 0.00010 0.00010 0.00001 D11 2.73653 0.00001 0.00000 0.00143 0.00143 2.73797 D12 -1.53362 0.00001 0.00000 0.00156 0.00156 -1.53206 D13 0.57310 0.00001 0.00000 0.00134 0.00134 0.57444 D14 -0.79381 0.00000 0.00000 0.00100 0.00100 -0.79281 D15 1.21922 0.00001 0.00000 0.00113 0.00113 1.22035 D16 -2.95724 0.00000 0.00000 0.00091 0.00091 -2.95633 D17 1.01130 -0.00001 0.00000 0.00083 0.00083 1.01212 D18 3.02433 -0.00001 0.00000 0.00095 0.00095 3.02528 D19 -1.15214 -0.00001 0.00000 0.00073 0.00073 -1.15140 D20 -1.03642 -0.00001 0.00000 0.00102 0.00102 -1.03541 D21 1.19523 -0.00001 0.00000 0.00086 0.00086 1.19609 D22 -2.97942 -0.00001 0.00000 0.00086 0.00086 -2.97856 D23 1.07129 0.00002 0.00000 0.00107 0.00107 1.07237 D24 -2.98024 0.00001 0.00000 0.00092 0.00092 -2.97932 D25 -0.87170 0.00001 0.00000 0.00092 0.00092 -0.87078 D26 3.13067 0.00001 0.00000 0.00114 0.00114 3.13181 D27 -0.92087 0.00000 0.00000 0.00098 0.00098 -0.91988 D28 1.18767 0.00000 0.00000 0.00098 0.00098 1.18865 D29 0.59975 0.00000 0.00000 -0.00008 -0.00008 0.59967 D30 -2.71101 0.00000 0.00000 -0.00017 -0.00017 -2.71118 D31 -2.94909 0.00000 0.00000 0.00006 0.00006 -2.94904 D32 0.02333 0.00000 0.00000 -0.00004 -0.00004 0.02329 D33 -1.19657 0.00001 0.00000 0.00021 0.00021 -1.19637 D34 1.77585 0.00001 0.00000 0.00012 0.00012 1.77597 D35 -0.57435 0.00001 0.00000 0.00101 0.00101 -0.57333 D36 -2.73784 0.00001 0.00000 0.00104 0.00104 -2.73681 D37 1.53217 0.00001 0.00000 0.00106 0.00106 1.53324 D38 2.95638 0.00000 0.00000 0.00075 0.00075 2.95713 D39 0.79288 0.00000 0.00000 0.00077 0.00078 0.79366 D40 -1.22029 0.00000 0.00000 0.00080 0.00080 -1.21948 D41 1.15138 0.00000 0.00000 0.00080 0.00080 1.15217 D42 -1.01212 0.00000 0.00000 0.00082 0.00082 -1.01130 D43 -3.02529 0.00000 0.00000 0.00085 0.00085 -3.02444 D44 -1.19535 -0.00002 0.00000 0.00050 0.00050 -1.19485 D45 1.03594 -0.00002 0.00000 0.00098 0.00098 1.03691 D46 2.97892 -0.00001 0.00000 0.00093 0.00093 2.97985 D47 2.98010 -0.00001 0.00000 0.00045 0.00045 2.98055 D48 -1.07180 -0.00001 0.00000 0.00093 0.00093 -1.07087 D49 0.87118 0.00000 0.00000 0.00088 0.00088 0.87206 D50 0.92051 0.00000 0.00000 0.00079 0.00079 0.92130 D51 -3.13139 0.00000 0.00000 0.00127 0.00127 -3.13012 D52 -1.18841 0.00001 0.00000 0.00122 0.00122 -1.18719 D53 0.00077 0.00000 0.00000 -0.00152 -0.00152 -0.00075 D54 2.16641 -0.00001 0.00000 -0.00167 -0.00167 2.16474 D55 -2.08741 -0.00001 0.00000 -0.00180 -0.00180 -2.08921 D56 -2.16482 0.00001 0.00000 -0.00152 -0.00152 -2.16633 D57 0.00083 0.00000 0.00000 -0.00167 -0.00167 -0.00084 D58 2.03019 0.00000 0.00000 -0.00180 -0.00180 2.02839 D59 2.08928 0.00000 0.00000 -0.00173 -0.00173 2.08755 D60 -2.02826 -0.00001 0.00000 -0.00188 -0.00188 -2.03015 D61 0.00110 -0.00001 0.00000 -0.00201 -0.00201 -0.00091 D62 0.00031 -0.00001 0.00000 -0.00118 -0.00118 -0.00087 D63 -1.79195 0.00000 0.00000 -0.00085 -0.00085 -1.79280 D64 1.85363 -0.00002 0.00000 -0.00091 -0.00091 1.85271 D65 1.79227 0.00001 0.00000 -0.00096 -0.00096 1.79131 D66 0.00001 0.00001 0.00000 -0.00063 -0.00063 -0.00062 D67 -2.63759 -0.00001 0.00000 -0.00069 -0.00069 -2.63829 D68 -1.85282 0.00000 0.00000 -0.00091 -0.00091 -1.85373 D69 2.63811 0.00001 0.00000 -0.00057 -0.00057 2.63753 D70 0.00050 -0.00001 0.00000 -0.00064 -0.00064 -0.00014 D71 1.20469 0.00001 0.00000 0.00079 0.00079 1.20548 D72 -1.93969 0.00001 0.00000 0.00065 0.00065 -1.93904 D73 -0.45767 0.00000 0.00000 0.00090 0.00090 -0.45677 D74 2.68114 0.00001 0.00000 0.00076 0.00076 2.68190 D75 -3.12924 0.00000 0.00000 0.00055 0.00055 -3.12868 D76 0.00957 0.00001 0.00000 0.00041 0.00041 0.00998 D77 -1.20597 0.00001 0.00000 0.00106 0.00106 -1.20491 D78 1.93878 0.00001 0.00000 0.00092 0.00092 1.93970 D79 3.12803 0.00001 0.00000 0.00080 0.00080 3.12883 D80 -0.01041 0.00001 0.00000 0.00066 0.00066 -0.00975 D81 0.45667 0.00000 0.00000 0.00078 0.00078 0.45745 D82 -2.68177 0.00000 0.00000 0.00064 0.00064 -2.68113 D83 -0.01608 0.00000 0.00000 0.00000 0.00000 -0.01608 D84 3.12331 0.00000 0.00000 -0.00011 -0.00011 3.12320 D85 0.01639 -0.00001 0.00000 -0.00040 -0.00040 0.01599 D86 -3.12271 -0.00001 0.00000 -0.00051 -0.00051 -3.12322 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004364 0.001800 NO RMS Displacement 0.000927 0.001200 YES Predicted change in Energy=-1.551886D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.196869 2.768336 0.004213 2 6 0 -1.235435 2.935958 -0.991565 3 6 0 -1.491656 4.882733 0.877562 4 6 0 -2.329048 3.771398 0.967214 5 1 0 -2.720596 1.809124 0.124616 6 1 0 -2.958033 3.611169 1.854670 7 6 0 -0.940988 4.300911 -1.510778 8 1 0 0.088426 4.332142 -1.961038 9 1 0 -1.660538 4.501348 -2.353592 10 6 0 -1.084305 5.393833 -0.461172 11 1 0 -0.127070 5.977369 -0.379863 12 1 0 -1.872771 6.125422 -0.794859 13 1 0 -1.432162 5.606492 1.706773 14 1 0 -0.970769 2.100042 -1.659517 15 6 0 0.272491 3.723776 1.383022 16 1 0 -0.112873 3.592785 2.396955 17 6 0 0.406164 2.711821 0.410231 18 1 0 0.142966 1.659218 0.538679 19 6 0 1.324227 4.738500 1.102287 20 6 0 1.540253 3.102574 -0.470582 21 8 0 2.087570 2.604485 -1.441179 22 8 0 1.667080 5.788985 1.620580 23 8 0 2.060716 4.336430 -0.030427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394284 0.000000 3 C 2.393896 2.710944 0.000000 4 C 1.396773 2.393902 1.394392 0.000000 5 H 1.099489 2.172860 3.394745 2.171129 0.000000 6 H 2.171158 3.394747 2.172988 1.099488 2.509348 7 C 2.494238 1.489758 2.519111 2.889211 3.471387 8 H 3.395626 2.154487 3.295067 3.838395 4.313489 9 H 2.974933 2.118083 3.257965 3.465182 3.809634 10 C 2.889224 2.518989 1.489754 2.494387 3.983809 11 H 3.837899 3.294363 2.154400 3.395531 4.935093 12 H 3.466061 3.258461 2.118140 2.975655 4.493848 13 H 3.396853 3.801510 1.102251 2.172308 4.310834 14 H 2.172081 1.102254 3.801508 3.396773 2.515882 15 C 2.985251 2.921158 2.170457 2.634990 3.769357 16 H 3.278409 3.629550 2.423543 2.643386 3.891682 17 C 2.635115 2.170280 2.921126 2.985686 3.266967 18 H 2.643979 2.423159 3.630135 3.279603 2.897224 19 C 4.181558 3.766329 2.828515 3.781527 5.088976 20 C 3.781961 2.829068 3.765491 4.181635 4.492450 21 O 4.524646 3.369627 4.835063 5.164161 5.118865 22 O 5.164017 4.836079 3.369122 4.524001 6.109739 23 O 4.537306 3.708061 3.707052 4.537023 5.410385 6 7 8 9 10 6 H 0.000000 7 C 3.983774 0.000000 8 H 4.935621 1.124012 0.000000 9 H 4.492814 1.126171 1.800446 0.000000 10 C 3.471581 1.522068 2.179928 2.170214 0.000000 11 H 4.313513 2.179895 2.292014 2.902717 1.124021 12 H 3.810416 2.170161 2.902089 2.261041 1.126165 13 H 2.516241 3.506912 4.170012 4.214269 2.205950 14 H 4.310712 2.206091 2.488992 2.593027 3.506847 15 C 3.266714 3.190564 3.403928 4.278259 2.833908 16 H 2.896436 4.056796 4.424848 5.078233 3.515159 17 C 3.770021 2.833780 2.889519 3.887465 3.189676 18 H 3.893346 3.514794 3.660066 4.437968 4.056260 19 C 4.491626 3.485798 3.328106 4.572544 2.945316 20 C 5.089208 2.945264 2.416837 3.968294 3.484000 21 O 6.110167 3.472013 2.692885 4.298709 4.336089 22 O 5.117554 4.338409 4.176426 5.340889 3.472745 23 O 5.409939 3.347078 2.759928 4.389991 3.345862 11 12 13 14 15 11 H 0.000000 12 H 1.800448 0.000000 13 H 2.488948 2.592603 0.000000 14 H 4.169293 4.214845 4.882621 0.000000 15 C 2.888960 3.887572 2.560327 3.665959 0.000000 16 H 3.660213 4.438374 2.504374 4.406726 1.092577 17 C 3.401822 4.277670 3.666004 2.560093 1.410051 18 H 4.423016 5.078238 4.407544 2.503357 2.234300 19 C 2.416159 3.967809 2.952370 4.456010 1.488161 20 C 3.324551 4.570722 4.454854 2.953620 2.330013 21 O 4.172214 5.338448 5.595548 3.107341 3.538847 22 O 2.693740 4.298614 3.105807 5.596927 2.503278 23 O 2.757026 4.388299 4.102574 4.104299 2.360282 16 17 18 19 20 16 H 0.000000 17 C 2.234406 0.000000 18 H 2.693942 1.092587 0.000000 19 C 2.248129 2.330066 3.345894 0.000000 20 C 3.346027 1.488179 2.248176 2.279657 0.000000 21 O 4.533206 2.503271 2.931698 3.406748 1.220536 22 O 2.931602 3.538898 4.533036 1.220531 3.406736 23 O 3.342107 2.360313 3.342023 1.409651 1.409617 21 22 23 21 O 0.000000 22 O 4.437592 0.000000 23 O 2.233960 2.233985 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 2.306932 -0.696864 -0.664202 2 6 0 1.371531 -1.355125 0.133133 3 6 0 1.369842 1.355817 0.135235 4 6 0 2.306226 0.699909 -0.663074 5 1 0 2.915561 -1.252233 -1.392221 6 1 0 2.914265 1.257114 -1.390181 7 6 0 0.966806 -0.762007 1.438425 8 1 0 -0.043391 -1.148183 1.744650 9 1 0 1.694603 -1.131310 2.214432 10 6 0 0.965324 0.760060 1.439384 11 1 0 -0.045908 1.143829 1.745251 12 1 0 1.691707 1.129729 2.216534 13 1 0 1.210294 2.441639 0.032793 14 1 0 1.213426 -2.440979 0.028792 15 6 0 -0.292353 0.705239 -1.099568 16 1 0 0.065850 1.347525 -1.907580 17 6 0 -0.291915 -0.704812 -1.099814 18 1 0 0.066245 -1.346418 -1.908399 19 6 0 -1.425552 1.139592 -0.238279 20 6 0 -1.424765 -1.140065 -0.238489 21 8 0 -1.885225 -2.219230 0.097794 22 8 0 -1.886786 2.218362 0.098198 23 8 0 -2.077377 -0.000530 0.273936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200941 0.8808171 0.6753867 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5578689884 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504197959456E-01 A.U. after 12 cycles Convg = 0.3182D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082689 -0.000013961 0.000073447 2 6 0.000051314 -0.000000607 -0.000089174 3 6 -0.000031442 -0.000006599 0.000002317 4 6 0.000028036 0.000019783 0.000002400 5 1 -0.000001379 -0.000003157 0.000004873 6 1 0.000000893 0.000003265 -0.000003326 7 6 0.000007441 -0.000004193 -0.000001450 8 1 0.000004115 -0.000000080 0.000009106 9 1 0.000002501 -0.000002913 -0.000001515 10 6 0.000009967 0.000014539 -0.000009621 11 1 0.000001259 0.000001221 -0.000006601 12 1 -0.000002024 0.000003405 0.000008774 13 1 -0.000003933 -0.000012139 0.000009176 14 1 0.000008589 0.000005223 -0.000005762 15 6 -0.000019940 0.000046971 0.000054312 16 1 -0.000002312 -0.000011400 0.000000380 17 6 -0.000004309 -0.000063073 -0.000001462 18 1 -0.000002117 -0.000003214 -0.000001684 19 6 0.000014921 0.000000114 -0.000024895 20 6 0.000009158 0.000000184 -0.000015583 21 8 -0.000000953 0.000003898 0.000001039 22 8 0.000000681 -0.000000339 -0.000001804 23 8 0.000012223 0.000023071 -0.000002947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089174 RMS 0.000023465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102862 RMS 0.000010992 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 27 28 29 30 31 36 37 38 39 40 41 42 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07638 0.00065 0.00433 0.00787 0.00868 Eigenvalues --- 0.01122 0.01218 0.01454 0.01796 0.02011 Eigenvalues --- 0.02582 0.02686 0.02861 0.03050 0.03400 Eigenvalues --- 0.03517 0.03577 0.03678 0.03805 0.03854 Eigenvalues --- 0.04107 0.04256 0.04565 0.04584 0.06177 Eigenvalues --- 0.06493 0.06615 0.06877 0.07415 0.08367 Eigenvalues --- 0.08935 0.09654 0.10072 0.10478 0.11967 Eigenvalues --- 0.13169 0.13731 0.15382 0.16517 0.22774 Eigenvalues --- 0.27927 0.30287 0.31602 0.33241 0.34575 Eigenvalues --- 0.35759 0.38738 0.39574 0.39800 0.39907 Eigenvalues --- 0.40151 0.40430 0.40613 0.40763 0.41009 Eigenvalues --- 0.44761 0.45318 0.48004 0.49560 0.52882 Eigenvalues --- 0.68040 0.96563 0.97211 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D69 1 -0.58087 -0.55003 0.15014 0.14047 -0.13620 D4 D74 D81 D1 D13 1 -0.12521 -0.12136 0.12050 -0.11902 0.11720 RFO step: Lambda0=7.037826016D-10 Lambda=-1.02095098D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045002 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63481 0.00010 0.00000 0.00020 0.00020 2.63501 R2 2.63952 0.00001 0.00000 -0.00003 -0.00003 2.63949 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.81523 0.00000 0.00000 0.00001 0.00001 2.81525 R5 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R6 4.10124 0.00000 0.00000 0.00020 0.00020 4.10144 R7 2.63502 -0.00001 0.00000 -0.00003 -0.00003 2.63499 R8 2.81523 0.00002 0.00000 0.00002 0.00002 2.81524 R9 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08295 R10 4.10157 0.00000 0.00000 -0.00008 -0.00008 4.10149 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R13 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12815 R14 2.87629 0.00001 0.00000 0.00003 0.00003 2.87632 R15 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12409 R16 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R18 2.66461 0.00004 0.00000 0.00013 0.00013 2.66474 R19 2.81222 0.00002 0.00000 0.00005 0.00005 2.81226 R20 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06468 R21 2.81225 0.00003 0.00000 0.00003 0.00003 2.81228 R22 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R23 2.66385 0.00000 0.00000 -0.00003 -0.00003 2.66382 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66379 0.00002 0.00000 0.00004 0.00004 2.66383 A1 2.06158 -0.00002 0.00000 -0.00006 -0.00006 2.06152 A2 2.10779 0.00001 0.00000 0.00001 0.00001 2.10780 A3 2.10126 0.00001 0.00000 0.00003 0.00003 2.10129 A4 2.08903 -0.00001 0.00000 0.00001 0.00001 2.08904 A5 2.10271 0.00001 0.00000 0.00008 0.00008 2.10280 A6 1.61868 0.00000 0.00000 -0.00015 -0.00015 1.61853 A7 2.02214 0.00000 0.00000 -0.00004 -0.00004 2.02211 A8 1.74187 0.00000 0.00000 -0.00001 -0.00001 1.74185 A9 1.70265 0.00000 0.00000 0.00002 0.00002 1.70266 A10 2.08911 0.00001 0.00000 -0.00003 -0.00003 2.08908 A11 2.10293 -0.00001 0.00000 -0.00012 -0.00012 2.10281 A12 1.61839 0.00001 0.00000 0.00009 0.00009 1.61848 A13 2.02194 0.00000 0.00000 0.00014 0.00014 2.02208 A14 1.74185 -0.00001 0.00000 0.00002 0.00002 1.74187 A15 1.70273 0.00000 0.00000 -0.00009 -0.00009 1.70264 A16 2.06144 0.00002 0.00000 0.00008 0.00008 2.06152 A17 2.10131 -0.00001 0.00000 -0.00003 -0.00003 2.10128 A18 2.10784 -0.00001 0.00000 -0.00004 -0.00004 2.10779 A19 1.92419 0.00000 0.00000 -0.00002 -0.00002 1.92417 A20 1.87299 0.00000 0.00000 -0.00001 -0.00001 1.87298 A21 1.98116 0.00001 0.00000 0.00009 0.00009 1.98126 A22 1.85503 0.00000 0.00000 -0.00001 -0.00001 1.85503 A23 1.92040 0.00000 0.00000 -0.00009 -0.00009 1.92030 A24 1.90511 0.00000 0.00000 0.00003 0.00003 1.90514 A25 1.98132 0.00000 0.00000 -0.00007 -0.00007 1.98125 A26 1.92406 0.00000 0.00000 0.00009 0.00009 1.92416 A27 1.87308 -0.00001 0.00000 -0.00008 -0.00008 1.87300 A28 1.92034 -0.00001 0.00000 -0.00004 -0.00004 1.92030 A29 1.90505 0.00001 0.00000 0.00010 0.00010 1.90515 A30 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A31 1.56425 0.00000 0.00000 -0.00004 -0.00004 1.56421 A32 1.87507 0.00000 0.00000 0.00006 0.00006 1.87514 A33 1.73798 0.00000 0.00000 0.00013 0.00013 1.73811 A34 2.19893 0.00000 0.00000 -0.00014 -0.00014 2.19879 A35 2.10144 0.00001 0.00000 0.00014 0.00014 2.10158 A36 1.86733 -0.00001 0.00000 -0.00007 -0.00007 1.86727 A37 1.87526 0.00000 0.00000 -0.00008 -0.00008 1.87518 A38 1.56401 0.00000 0.00000 0.00022 0.00022 1.56424 A39 1.73860 -0.00001 0.00000 -0.00035 -0.00035 1.73825 A40 2.19872 0.00000 0.00000 0.00003 0.00003 2.19875 A41 1.86725 -0.00001 0.00000 0.00000 0.00000 1.86725 A42 2.10148 0.00000 0.00000 0.00005 0.00005 2.10153 A43 2.35362 0.00000 0.00000 -0.00004 -0.00004 2.35358 A44 1.90323 0.00001 0.00000 0.00007 0.00007 1.90330 A45 2.02633 -0.00001 0.00000 -0.00003 -0.00003 2.02631 A46 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A47 1.90328 0.00001 0.00000 0.00002 0.00002 1.90330 A48 2.02634 -0.00001 0.00000 -0.00002 -0.00002 2.02632 A49 1.88353 0.00000 0.00000 -0.00002 -0.00002 1.88351 D1 -0.59977 0.00000 0.00000 0.00009 0.00009 -0.59968 D2 2.94917 0.00000 0.00000 -0.00007 -0.00007 2.94910 D3 1.19645 0.00000 0.00000 -0.00001 -0.00001 1.19644 D4 2.71085 0.00001 0.00000 0.00020 0.00020 2.71105 D5 -0.02340 0.00000 0.00000 0.00004 0.00004 -0.02335 D6 -1.77612 0.00000 0.00000 0.00010 0.00010 -1.77601 D7 -0.00022 0.00000 0.00000 0.00017 0.00017 -0.00005 D8 -2.97321 0.00000 0.00000 0.00010 0.00010 -2.97311 D9 2.97300 0.00000 0.00000 0.00005 0.00005 2.97305 D10 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D11 2.73797 -0.00001 0.00000 -0.00055 -0.00055 2.73742 D12 -1.53206 -0.00001 0.00000 -0.00057 -0.00057 -1.53263 D13 0.57444 -0.00001 0.00000 -0.00048 -0.00048 0.57396 D14 -0.79281 0.00000 0.00000 -0.00037 -0.00037 -0.79318 D15 1.22035 0.00000 0.00000 -0.00039 -0.00039 1.21996 D16 -2.95633 0.00000 0.00000 -0.00030 -0.00030 -2.95664 D17 1.01212 0.00000 0.00000 -0.00037 -0.00037 1.01175 D18 3.02528 0.00000 0.00000 -0.00039 -0.00039 3.02489 D19 -1.15140 0.00000 0.00000 -0.00030 -0.00030 -1.15170 D20 -1.03541 0.00000 0.00000 -0.00059 -0.00059 -1.03600 D21 1.19609 0.00001 0.00000 -0.00049 -0.00049 1.19561 D22 -2.97856 0.00001 0.00000 -0.00042 -0.00042 -2.97898 D23 1.07237 -0.00001 0.00000 -0.00061 -0.00061 1.07175 D24 -2.97932 0.00000 0.00000 -0.00051 -0.00051 -2.97983 D25 -0.87078 0.00000 0.00000 -0.00045 -0.00045 -0.87123 D26 3.13181 -0.00001 0.00000 -0.00065 -0.00065 3.13115 D27 -0.91988 0.00000 0.00000 -0.00055 -0.00055 -0.92043 D28 1.18865 0.00000 0.00000 -0.00048 -0.00048 1.18817 D29 0.59967 0.00000 0.00000 0.00001 0.00001 0.59969 D30 -2.71118 0.00000 0.00000 0.00009 0.00009 -2.71109 D31 -2.94904 0.00000 0.00000 0.00001 0.00001 -2.94903 D32 0.02329 0.00000 0.00000 0.00008 0.00008 0.02338 D33 -1.19637 0.00000 0.00000 -0.00006 -0.00006 -1.19642 D34 1.77597 0.00000 0.00000 0.00002 0.00002 1.77598 D35 -0.57333 0.00000 0.00000 -0.00041 -0.00041 -0.57374 D36 -2.73681 0.00000 0.00000 -0.00038 -0.00038 -2.73719 D37 1.53324 0.00000 0.00000 -0.00038 -0.00038 1.53285 D38 2.95713 0.00000 0.00000 -0.00035 -0.00035 2.95678 D39 0.79366 0.00000 0.00000 -0.00032 -0.00032 0.79334 D40 -1.21948 0.00000 0.00000 -0.00032 -0.00032 -1.21980 D41 1.15217 0.00000 0.00000 -0.00030 -0.00030 1.15188 D42 -1.01130 0.00000 0.00000 -0.00027 -0.00027 -1.01157 D43 -3.02444 0.00001 0.00000 -0.00027 -0.00027 -3.02471 D44 -1.19485 0.00001 0.00000 -0.00044 -0.00044 -1.19530 D45 1.03691 0.00000 0.00000 -0.00059 -0.00059 1.03632 D46 2.97985 -0.00001 0.00000 -0.00059 -0.00059 2.97926 D47 2.98055 0.00000 0.00000 -0.00044 -0.00044 2.98011 D48 -1.07087 0.00000 0.00000 -0.00058 -0.00058 -1.07146 D49 0.87206 -0.00001 0.00000 -0.00059 -0.00059 0.87147 D50 0.92130 0.00000 0.00000 -0.00057 -0.00057 0.92073 D51 -3.13012 0.00000 0.00000 -0.00071 -0.00071 -3.13083 D52 -1.18719 -0.00001 0.00000 -0.00071 -0.00071 -1.18790 D53 -0.00075 0.00000 0.00000 0.00059 0.00059 -0.00016 D54 2.16474 0.00000 0.00000 0.00064 0.00064 2.16538 D55 -2.08921 0.00000 0.00000 0.00067 0.00067 -2.08854 D56 -2.16633 0.00000 0.00000 0.00062 0.00062 -2.16571 D57 -0.00084 0.00000 0.00000 0.00067 0.00067 -0.00018 D58 2.02839 0.00000 0.00000 0.00070 0.00070 2.02909 D59 2.08755 0.00000 0.00000 0.00066 0.00066 2.08821 D60 -2.03015 0.00000 0.00000 0.00071 0.00071 -2.02944 D61 -0.00091 0.00000 0.00000 0.00074 0.00074 -0.00017 D62 -0.00087 0.00001 0.00000 0.00069 0.00069 -0.00019 D63 -1.79280 0.00000 0.00000 0.00044 0.00044 -1.79236 D64 1.85271 -0.00001 0.00000 0.00026 0.00026 1.85298 D65 1.79131 0.00001 0.00000 0.00062 0.00062 1.79193 D66 -0.00062 0.00000 0.00000 0.00038 0.00038 -0.00024 D67 -2.63829 0.00000 0.00000 0.00020 0.00020 -2.63809 D68 -1.85373 0.00001 0.00000 0.00055 0.00055 -1.85318 D69 2.63753 0.00000 0.00000 0.00030 0.00030 2.63783 D70 -0.00014 0.00000 0.00000 0.00012 0.00012 -0.00002 D71 1.20548 0.00000 0.00000 -0.00019 -0.00019 1.20529 D72 -1.93904 0.00000 0.00000 -0.00016 -0.00016 -1.93920 D73 -0.45677 0.00000 0.00000 -0.00025 -0.00025 -0.45702 D74 2.68190 0.00000 0.00000 -0.00022 -0.00022 2.68167 D75 -3.12868 0.00000 0.00000 -0.00009 -0.00009 -3.12877 D76 0.00998 0.00000 0.00000 -0.00006 -0.00006 0.00993 D77 -1.20491 0.00000 0.00000 -0.00029 -0.00029 -1.20520 D78 1.93970 -0.00001 0.00000 -0.00037 -0.00037 1.93933 D79 3.12883 0.00000 0.00000 -0.00007 -0.00007 3.12877 D80 -0.00975 0.00000 0.00000 -0.00015 -0.00015 -0.00989 D81 0.45745 0.00000 0.00000 -0.00023 -0.00023 0.45722 D82 -2.68113 0.00000 0.00000 -0.00031 -0.00031 -2.68144 D83 -0.01608 0.00000 0.00000 -0.00003 -0.00003 -0.01611 D84 3.12320 0.00000 0.00000 -0.00001 -0.00001 3.12319 D85 0.01599 0.00000 0.00000 0.00011 0.00011 0.01610 D86 -3.12322 0.00000 0.00000 0.00005 0.00005 -3.12318 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002146 0.001800 NO RMS Displacement 0.000450 0.001200 YES Predicted change in Energy=-5.069556D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.196876 2.768309 0.004042 2 6 0 -1.235282 2.936114 -0.991697 3 6 0 -1.491795 4.882649 0.877725 4 6 0 -2.329054 3.771219 0.967181 5 1 0 -2.720563 1.809057 0.124293 6 1 0 -2.958033 3.610826 1.854612 7 6 0 -0.940667 4.301173 -1.510556 8 1 0 0.089013 4.332545 -1.960214 9 1 0 -1.659735 4.501634 -2.353771 10 6 0 -1.084569 5.394035 -0.460947 11 1 0 -0.127609 5.978013 -0.379626 12 1 0 -1.873387 6.125279 -0.794563 13 1 0 -1.432443 5.606172 1.707146 14 1 0 -0.970470 2.100360 -1.659785 15 6 0 0.272552 3.723994 1.383008 16 1 0 -0.112595 3.593205 2.397050 17 6 0 0.406063 2.711643 0.410508 18 1 0 0.142654 1.659137 0.539256 19 6 0 1.324285 4.738582 1.101647 20 6 0 1.540120 3.102007 -0.470547 21 8 0 2.087350 2.603515 -1.440986 22 8 0 1.667203 5.789296 1.619444 23 8 0 2.060622 4.336082 -0.030990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394388 0.000000 3 C 2.393929 2.711002 0.000000 4 C 1.396759 2.393938 1.394375 0.000000 5 H 1.099487 2.172958 3.394775 2.171133 0.000000 6 H 2.171129 3.394787 2.172946 1.099488 2.509336 7 C 2.494342 1.489765 2.519075 2.889230 3.471513 8 H 3.395648 2.154484 3.294763 3.838200 4.313569 9 H 2.975267 2.118079 3.258211 3.465576 3.810003 10 C 2.889270 2.519085 1.489762 2.494359 3.983849 11 H 3.838133 3.294651 2.154473 3.395613 4.935335 12 H 3.465785 3.258346 2.118087 2.975395 4.493526 13 H 3.396820 3.801557 1.102247 2.172214 4.310772 14 H 2.172222 1.102248 3.801561 3.396833 2.516072 15 C 2.985457 2.921222 2.170417 2.635051 3.769626 16 H 3.278897 3.629848 2.423470 2.643654 3.892313 17 C 2.635093 2.170387 2.921201 2.985540 3.266859 18 H 2.643883 2.423467 3.630015 3.279230 2.897012 19 C 4.181542 3.765948 2.828639 3.781634 5.089021 20 C 3.781762 2.828776 3.765770 4.181556 4.492101 21 O 4.524363 3.369328 4.835406 5.164052 5.118329 22 O 5.164009 4.835610 3.369187 4.524174 6.109850 23 O 4.537117 3.707540 3.707312 4.537033 5.410147 6 7 8 9 10 6 H 0.000000 7 C 3.983804 0.000000 8 H 4.935409 1.124018 0.000000 9 H 4.493283 1.126168 1.800443 0.000000 10 C 3.471529 1.522082 2.179876 2.170248 0.000000 11 H 4.313547 2.179876 2.291888 2.902474 1.124018 12 H 3.810126 2.170248 2.902353 2.261194 1.126166 13 H 2.516063 3.506918 4.169711 4.214583 2.206048 14 H 4.310789 2.206068 2.489058 2.592839 3.506925 15 C 3.266786 3.190258 3.403110 4.278080 2.833900 16 H 2.896734 4.056637 4.424141 5.078305 3.515092 17 C 3.769762 2.833862 2.889320 3.887521 3.190085 18 H 3.892750 3.515063 3.660238 4.438242 4.056593 19 C 4.491886 3.484959 3.326524 4.571699 2.945149 20 C 5.089070 2.945152 2.416411 3.967941 3.484606 21 O 6.109953 3.472143 2.693046 4.298451 4.336883 22 O 5.117992 4.337326 4.174538 5.339759 3.472249 23 O 5.410026 3.346352 2.758471 4.389051 3.346095 11 12 13 14 15 11 H 0.000000 12 H 1.800444 0.000000 13 H 2.489071 2.592769 0.000000 14 H 4.169582 4.214717 4.882660 0.000000 15 C 2.889223 3.887549 2.560209 3.666044 0.000000 16 H 3.660255 4.438264 2.503998 4.407091 1.092577 17 C 3.402689 4.277967 3.666016 2.560200 1.410119 18 H 4.423808 5.078378 4.407265 2.503898 2.234373 19 C 2.416269 3.967827 2.952777 4.455517 1.488186 20 C 3.325808 4.571344 4.455258 2.953074 2.330078 21 O 4.173700 5.339300 5.596037 3.106655 3.538914 22 O 2.693185 4.298383 3.106289 5.596330 2.503283 23 O 2.757869 4.388701 4.103139 4.103528 2.360347 16 17 18 19 20 16 H 0.000000 17 C 2.234391 0.000000 18 H 2.693913 1.092579 0.000000 19 C 2.248240 2.330083 3.345970 0.000000 20 C 3.346021 1.488196 2.248219 2.279640 0.000000 21 O 4.533185 2.503288 2.931732 3.406723 1.220536 22 O 2.931752 3.538919 4.533130 1.220535 3.406719 23 O 3.342172 2.360357 3.342127 1.409633 1.409636 21 22 23 21 O 0.000000 22 O 4.437562 0.000000 23 O 2.233963 2.233952 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 2.306682 -0.698084 -0.663666 2 6 0 1.370806 -1.355450 0.134033 3 6 0 1.370473 1.355552 0.134447 4 6 0 2.306527 0.698675 -0.663423 5 1 0 2.915102 -1.254182 -1.391301 6 1 0 2.914830 1.255154 -1.390865 7 6 0 0.966053 -0.761234 1.438825 8 1 0 -0.044609 -1.146377 1.744837 9 1 0 1.693200 -1.130746 2.215337 10 6 0 0.965751 0.760848 1.439023 11 1 0 -0.045117 1.145511 1.744957 12 1 0 1.692618 1.130448 2.215755 13 1 0 1.211509 2.441375 0.031159 14 1 0 1.212128 -2.441285 0.030418 15 6 0 -0.292132 0.705094 -1.099797 16 1 0 0.066122 1.347046 -1.908052 17 6 0 -0.292053 -0.705025 -1.099833 18 1 0 0.066088 -1.346867 -1.908228 19 6 0 -1.425169 1.139779 -0.238419 20 6 0 -1.425040 -1.139861 -0.238446 21 8 0 -1.885818 -2.218855 0.097949 22 8 0 -1.886068 2.218707 0.098021 23 8 0 -2.077272 -0.000082 0.273970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200726 0.8808495 0.6754112 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5590353359 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504198489967E-01 A.U. after 11 cycles Convg = 0.4594D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006739 0.000000408 -0.000007136 2 6 -0.000006400 0.000001441 0.000009697 3 6 -0.000001188 0.000001518 0.000000276 4 6 0.000002452 -0.000003984 0.000000692 5 1 -0.000000540 0.000000557 -0.000001134 6 1 -0.000001361 0.000001183 -0.000000433 7 6 0.000001428 -0.000001130 -0.000001325 8 1 0.000000644 -0.000002095 0.000002295 9 1 0.000000140 0.000000938 0.000000426 10 6 -0.000000469 -0.000003048 -0.000000388 11 1 0.000000539 -0.000000003 0.000000643 12 1 0.000000163 -0.000000504 -0.000000724 13 1 0.000000869 0.000000839 0.000001403 14 1 0.000001982 0.000001269 0.000000791 15 6 -0.000003262 -0.000001202 -0.000008687 16 1 0.000003525 -0.000000798 0.000000528 17 6 0.000002784 0.000003848 0.000006108 18 1 -0.000002717 0.000000343 -0.000002253 19 6 -0.000000798 0.000000277 -0.000001589 20 6 -0.000001730 0.000001076 -0.000000144 21 8 -0.000001153 0.000002056 0.000002326 22 8 -0.000000109 0.000000413 0.000001575 23 8 -0.000001538 -0.000003401 -0.000002947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009697 RMS 0.000002743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008871 RMS 0.000001569 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 27 28 29 30 31 36 37 38 39 40 41 42 45 46 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07615 0.00014 0.00409 0.00798 0.00843 Eigenvalues --- 0.01119 0.01191 0.01419 0.01799 0.01995 Eigenvalues --- 0.02574 0.02676 0.02855 0.03072 0.03388 Eigenvalues --- 0.03515 0.03581 0.03670 0.03787 0.03849 Eigenvalues --- 0.04096 0.04268 0.04543 0.04588 0.06150 Eigenvalues --- 0.06495 0.06615 0.06883 0.07419 0.08387 Eigenvalues --- 0.08946 0.09654 0.10070 0.10476 0.11979 Eigenvalues --- 0.13201 0.13733 0.15385 0.16541 0.22770 Eigenvalues --- 0.27945 0.30301 0.31618 0.33253 0.34654 Eigenvalues --- 0.35791 0.38764 0.39593 0.39818 0.39908 Eigenvalues --- 0.40152 0.40431 0.40613 0.40765 0.41009 Eigenvalues --- 0.44769 0.45340 0.48245 0.49568 0.52929 Eigenvalues --- 0.68070 0.96600 0.97217 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D69 1 -0.58058 -0.54915 0.15086 0.14219 -0.13652 D4 D74 D1 D81 D13 1 -0.12501 -0.12312 -0.11955 0.11898 0.11678 RFO step: Lambda0=9.151499003D-13 Lambda=-4.13288269D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171851 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63501 -0.00001 0.00000 -0.00037 -0.00037 2.63464 R2 2.63949 0.00000 0.00000 0.00000 0.00000 2.63949 R3 2.07773 0.00000 0.00000 0.00002 0.00002 2.07775 R4 2.81525 0.00000 0.00000 -0.00001 -0.00002 2.81523 R5 2.08295 0.00000 0.00000 0.00003 0.00003 2.08297 R6 4.10144 -0.00001 0.00000 0.00057 0.00057 4.10200 R7 2.63499 0.00000 0.00000 0.00013 0.00013 2.63511 R8 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R9 2.08295 0.00000 0.00000 0.00002 0.00002 2.08297 R10 4.10149 0.00000 0.00000 -0.00079 -0.00079 4.10070 R11 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07772 R12 2.12409 0.00000 0.00000 0.00002 0.00002 2.12411 R13 2.12815 0.00000 0.00000 -0.00002 -0.00002 2.12813 R14 2.87632 0.00000 0.00000 -0.00008 -0.00008 2.87624 R15 2.12409 0.00000 0.00000 -0.00003 -0.00003 2.12406 R16 2.12815 0.00000 0.00000 0.00002 0.00002 2.12817 R17 2.06467 0.00000 0.00000 0.00004 0.00004 2.06472 R18 2.66474 -0.00001 0.00000 -0.00026 -0.00026 2.66448 R19 2.81226 0.00000 0.00000 0.00005 0.00005 2.81231 R20 2.06468 0.00000 0.00000 -0.00002 -0.00002 2.06466 R21 2.81228 0.00000 0.00000 -0.00018 -0.00018 2.81210 R22 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30647 R23 2.66382 0.00000 0.00000 0.00003 0.00003 2.66385 R24 2.30648 0.00000 0.00000 0.00002 0.00002 2.30649 R25 2.66383 0.00000 0.00000 0.00001 0.00001 2.66384 A1 2.06152 0.00000 0.00000 0.00015 0.00015 2.06167 A2 2.10780 0.00000 0.00000 -0.00009 -0.00009 2.10771 A3 2.10129 0.00000 0.00000 -0.00006 -0.00006 2.10122 A4 2.08904 0.00000 0.00000 0.00048 0.00048 2.08953 A5 2.10280 0.00000 0.00000 -0.00013 -0.00013 2.10267 A6 1.61853 0.00000 0.00000 -0.00037 -0.00037 1.61816 A7 2.02211 0.00000 0.00000 -0.00012 -0.00012 2.02199 A8 1.74185 0.00000 0.00000 -0.00038 -0.00038 1.74147 A9 1.70266 0.00000 0.00000 0.00015 0.00015 1.70281 A10 2.08908 0.00000 0.00000 -0.00033 -0.00033 2.08875 A11 2.10281 0.00000 0.00000 0.00019 0.00019 2.10300 A12 1.61848 0.00000 0.00000 0.00041 0.00041 1.61889 A13 2.02208 0.00000 0.00000 -0.00011 -0.00011 2.02198 A14 1.74187 0.00000 0.00000 0.00018 0.00018 1.74205 A15 1.70264 0.00000 0.00000 0.00003 0.00003 1.70267 A16 2.06152 0.00000 0.00000 -0.00019 -0.00019 2.06133 A17 2.10128 0.00000 0.00000 0.00012 0.00012 2.10139 A18 2.10779 0.00000 0.00000 0.00010 0.00010 2.10789 A19 1.92417 0.00000 0.00000 -0.00012 -0.00012 1.92405 A20 1.87298 0.00000 0.00000 0.00033 0.00033 1.87331 A21 1.98126 0.00000 0.00000 -0.00010 -0.00010 1.98116 A22 1.85503 0.00000 0.00000 -0.00019 -0.00019 1.85483 A23 1.92030 0.00000 0.00000 0.00007 0.00007 1.92038 A24 1.90514 0.00000 0.00000 0.00001 0.00001 1.90516 A25 1.98125 0.00000 0.00000 0.00006 0.00006 1.98131 A26 1.92416 0.00000 0.00000 -0.00003 -0.00003 1.92413 A27 1.87300 0.00000 0.00000 -0.00013 -0.00013 1.87287 A28 1.92030 0.00000 0.00000 0.00015 0.00015 1.92045 A29 1.90515 0.00000 0.00000 -0.00022 -0.00022 1.90493 A30 1.85503 0.00000 0.00000 0.00017 0.00016 1.85519 A31 1.56421 0.00000 0.00000 -0.00018 -0.00018 1.56403 A32 1.87514 0.00000 0.00000 0.00035 0.00035 1.87549 A33 1.73811 0.00000 0.00000 0.00065 0.00065 1.73876 A34 2.19879 0.00000 0.00000 0.00013 0.00013 2.19891 A35 2.10158 0.00000 0.00000 -0.00053 -0.00053 2.10105 A36 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A37 1.87518 0.00000 0.00000 -0.00032 -0.00032 1.87487 A38 1.56424 0.00000 0.00000 -0.00001 -0.00001 1.56422 A39 1.73825 0.00000 0.00000 -0.00028 -0.00028 1.73797 A40 2.19875 0.00000 0.00000 0.00007 0.00007 2.19882 A41 1.86725 0.00000 0.00000 0.00015 0.00015 1.86740 A42 2.10153 0.00000 0.00000 0.00008 0.00008 2.10161 A43 2.35358 0.00000 0.00000 0.00000 0.00000 2.35358 A44 1.90330 0.00000 0.00000 -0.00010 -0.00010 1.90320 A45 2.02631 0.00000 0.00000 0.00010 0.00010 2.02641 A46 2.35357 0.00000 0.00000 0.00002 0.00002 2.35359 A47 1.90330 0.00000 0.00000 -0.00009 -0.00009 1.90321 A48 2.02632 0.00000 0.00000 0.00007 0.00007 2.02639 A49 1.88351 0.00000 0.00000 0.00004 0.00004 1.88355 D1 -0.59968 0.00000 0.00000 0.00043 0.00043 -0.59925 D2 2.94910 0.00000 0.00000 -0.00022 -0.00022 2.94888 D3 1.19644 0.00000 0.00000 -0.00015 -0.00015 1.19629 D4 2.71105 0.00000 0.00000 0.00043 0.00043 2.71148 D5 -0.02335 0.00000 0.00000 -0.00022 -0.00022 -0.02358 D6 -1.77601 0.00000 0.00000 -0.00015 -0.00015 -1.77617 D7 -0.00005 0.00000 0.00000 0.00051 0.00051 0.00045 D8 -2.97311 0.00000 0.00000 0.00031 0.00031 -2.97280 D9 2.97305 0.00000 0.00000 0.00050 0.00050 2.97356 D10 -0.00001 0.00000 0.00000 0.00031 0.00031 0.00030 D11 2.73742 0.00000 0.00000 -0.00244 -0.00244 2.73498 D12 -1.53263 0.00000 0.00000 -0.00255 -0.00255 -1.53518 D13 0.57396 0.00000 0.00000 -0.00237 -0.00237 0.57159 D14 -0.79318 0.00000 0.00000 -0.00183 -0.00183 -0.79501 D15 1.21996 0.00000 0.00000 -0.00194 -0.00194 1.21802 D16 -2.95664 0.00000 0.00000 -0.00176 -0.00176 -2.95839 D17 1.01175 0.00000 0.00000 -0.00190 -0.00190 1.00985 D18 3.02489 0.00000 0.00000 -0.00201 -0.00201 3.02288 D19 -1.15170 0.00000 0.00000 -0.00183 -0.00183 -1.15353 D20 -1.03600 0.00000 0.00000 -0.00184 -0.00184 -1.03784 D21 1.19561 0.00000 0.00000 -0.00185 -0.00185 1.19375 D22 -2.97898 0.00000 0.00000 -0.00180 -0.00180 -2.98078 D23 1.07175 0.00000 0.00000 -0.00149 -0.00149 1.07026 D24 -2.97983 0.00000 0.00000 -0.00150 -0.00150 -2.98133 D25 -0.87123 0.00000 0.00000 -0.00144 -0.00144 -0.87268 D26 3.13115 0.00000 0.00000 -0.00167 -0.00167 3.12949 D27 -0.92043 0.00000 0.00000 -0.00168 -0.00168 -0.92210 D28 1.18817 0.00000 0.00000 -0.00162 -0.00162 1.18655 D29 0.59969 0.00000 0.00000 0.00030 0.00030 0.59999 D30 -2.71109 0.00000 0.00000 0.00050 0.00050 -2.71059 D31 -2.94903 0.00000 0.00000 -0.00041 -0.00041 -2.94944 D32 0.02338 0.00000 0.00000 -0.00021 -0.00021 0.02317 D33 -1.19642 0.00000 0.00000 -0.00009 -0.00009 -1.19652 D34 1.77598 0.00000 0.00000 0.00011 0.00011 1.77609 D35 -0.57374 0.00000 0.00000 -0.00225 -0.00225 -0.57600 D36 -2.73719 0.00000 0.00000 -0.00247 -0.00247 -2.73966 D37 1.53285 0.00000 0.00000 -0.00258 -0.00258 1.53028 D38 2.95678 0.00000 0.00000 -0.00164 -0.00164 2.95514 D39 0.79334 0.00000 0.00000 -0.00186 -0.00186 0.79148 D40 -1.21980 0.00000 0.00000 -0.00197 -0.00197 -1.22177 D41 1.15188 0.00000 0.00000 -0.00174 -0.00174 1.15013 D42 -1.01157 0.00000 0.00000 -0.00196 -0.00196 -1.01353 D43 -3.02471 0.00000 0.00000 -0.00207 -0.00207 -3.02678 D44 -1.19530 0.00000 0.00000 -0.00198 -0.00198 -1.19727 D45 1.03632 0.00000 0.00000 -0.00183 -0.00183 1.03449 D46 2.97926 0.00000 0.00000 -0.00146 -0.00146 2.97779 D47 2.98011 0.00000 0.00000 -0.00176 -0.00176 2.97835 D48 -1.07146 0.00000 0.00000 -0.00161 -0.00161 -1.07307 D49 0.87147 0.00000 0.00000 -0.00124 -0.00124 0.87023 D50 0.92073 0.00000 0.00000 -0.00170 -0.00170 0.91903 D51 -3.13083 0.00000 0.00000 -0.00155 -0.00155 -3.13239 D52 -1.18790 0.00000 0.00000 -0.00119 -0.00119 -1.18909 D53 -0.00016 0.00000 0.00000 0.00310 0.00310 0.00294 D54 2.16538 0.00000 0.00000 0.00322 0.00322 2.16860 D55 -2.08854 0.00000 0.00000 0.00337 0.00337 -2.08516 D56 -2.16571 0.00000 0.00000 0.00328 0.00328 -2.16244 D57 -0.00018 0.00000 0.00000 0.00339 0.00339 0.00322 D58 2.02909 0.00000 0.00000 0.00355 0.00355 2.03264 D59 2.08821 0.00000 0.00000 0.00346 0.00346 2.09167 D60 -2.02944 0.00000 0.00000 0.00358 0.00358 -2.02586 D61 -0.00017 0.00000 0.00000 0.00373 0.00373 0.00356 D62 -0.00019 0.00000 0.00000 0.00213 0.00213 0.00194 D63 -1.79236 0.00000 0.00000 0.00237 0.00237 -1.78998 D64 1.85298 0.00000 0.00000 0.00175 0.00175 1.85472 D65 1.79193 0.00000 0.00000 0.00224 0.00224 1.79417 D66 -0.00024 0.00000 0.00000 0.00249 0.00249 0.00225 D67 -2.63809 0.00000 0.00000 0.00186 0.00186 -2.63623 D68 -1.85318 0.00000 0.00000 0.00125 0.00125 -1.85193 D69 2.63783 0.00000 0.00000 0.00150 0.00150 2.63933 D70 -0.00002 0.00000 0.00000 0.00087 0.00087 0.00085 D71 1.20529 0.00000 0.00000 -0.00119 -0.00119 1.20410 D72 -1.93920 0.00000 0.00000 -0.00137 -0.00136 -1.94056 D73 -0.45702 0.00000 0.00000 -0.00126 -0.00126 -0.45828 D74 2.68167 0.00000 0.00000 -0.00143 -0.00143 2.68024 D75 -3.12877 0.00000 0.00000 -0.00055 -0.00055 -3.12932 D76 0.00993 0.00000 0.00000 -0.00072 -0.00072 0.00920 D77 -1.20520 0.00000 0.00000 -0.00131 -0.00131 -1.20651 D78 1.93933 0.00000 0.00000 -0.00116 -0.00116 1.93817 D79 3.12877 0.00000 0.00000 -0.00090 -0.00090 3.12787 D80 -0.00989 0.00000 0.00000 -0.00075 -0.00075 -0.01064 D81 0.45722 0.00000 0.00000 -0.00148 -0.00148 0.45574 D82 -2.68144 0.00000 0.00000 -0.00133 -0.00133 -2.68277 D83 -0.01611 0.00000 0.00000 0.00025 0.00025 -0.01586 D84 3.12319 0.00000 0.00000 0.00012 0.00012 3.12331 D85 0.01610 0.00000 0.00000 0.00029 0.00029 0.01640 D86 -3.12318 0.00000 0.00000 0.00041 0.00041 -3.12276 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.007480 0.001800 NO RMS Displacement 0.001719 0.001200 NO Predicted change in Energy=-2.073937D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.196747 2.768432 0.003411 2 6 0 -1.235201 2.936915 -0.991986 3 6 0 -1.492090 4.882254 0.878482 4 6 0 -2.329078 3.770494 0.967413 5 1 0 -2.720467 1.809082 0.122802 6 1 0 -2.957921 3.609321 1.854791 7 6 0 -0.939567 4.302134 -1.509822 8 1 0 0.091174 4.333623 -1.957064 9 1 0 -1.656475 4.502997 -2.354767 10 6 0 -1.085981 5.394568 -0.460175 11 1 0 -0.130473 5.980879 -0.378751 12 1 0 -1.876693 6.123760 -0.793845 13 1 0 -1.432818 5.605535 1.708136 14 1 0 -0.970339 2.101508 -1.660512 15 6 0 0.272834 3.724688 1.382444 16 1 0 -0.111069 3.594960 2.397119 17 6 0 0.405726 2.711425 0.411007 18 1 0 0.140987 1.659345 0.540438 19 6 0 1.324641 4.738821 1.099583 20 6 0 1.540148 3.099876 -0.470264 21 8 0 2.087571 2.599556 -1.439664 22 8 0 1.667666 5.790234 1.615879 23 8 0 2.060952 4.334442 -0.032424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394192 0.000000 3 C 2.393853 2.710901 0.000000 4 C 1.396760 2.393881 1.394442 0.000000 5 H 1.099496 2.172735 3.394754 2.171104 0.000000 6 H 2.171195 3.394706 2.173062 1.099481 2.509389 7 C 2.494517 1.489757 2.519090 2.889650 3.471653 8 H 3.395271 2.154400 3.293636 3.837616 4.313291 9 H 2.976846 2.118314 3.259563 3.467828 3.811509 10 C 2.888824 2.518958 1.489763 2.494176 3.983355 11 H 3.838665 3.295784 2.154439 3.395854 4.935941 12 H 3.463564 3.256801 2.118002 2.973978 4.490951 13 H 3.396885 3.801479 1.102259 2.172402 4.310961 14 H 2.171981 1.102263 3.801481 3.396715 2.515685 15 C 2.985798 2.921074 2.169999 2.635204 3.770424 16 H 3.280707 3.630803 2.422933 2.644700 3.894977 17 C 2.634815 2.170686 2.921085 2.985024 3.266554 18 H 2.642626 2.423717 3.628823 3.277267 2.895645 19 C 4.181411 3.764880 2.829034 3.782168 5.089241 20 C 3.781350 2.828659 3.767022 4.181812 4.491182 21 O 4.523977 3.369724 4.837198 5.164485 5.116970 22 O 5.163819 4.834152 3.369308 4.524801 6.110202 23 O 4.536702 3.706543 3.708632 4.537629 5.409575 6 7 8 9 10 6 H 0.000000 7 C 3.984264 0.000000 8 H 4.934757 1.124031 0.000000 9 H 4.495864 1.126159 1.800315 0.000000 10 C 3.471359 1.522040 2.179903 2.170216 0.000000 11 H 4.313636 2.179940 2.292084 2.901285 1.124004 12 H 3.808770 2.170057 2.903476 2.260939 1.126180 13 H 2.516409 3.506766 4.168214 4.215779 2.205987 14 H 4.310607 2.205994 2.489395 2.592281 3.506911 15 C 3.267139 3.188819 3.399429 4.277235 2.833748 16 H 2.898084 4.055946 4.421022 5.078704 3.514709 17 C 3.768932 2.833682 2.887599 3.887404 3.191145 18 H 3.890136 3.515039 3.659475 4.438405 4.056916 19 C 4.492933 3.482288 3.320951 4.568938 2.945157 20 C 5.089011 2.945351 2.415001 3.967177 3.487444 21 O 6.109832 3.473796 2.694492 4.298649 4.340844 22 O 5.119522 4.333833 4.168088 5.336002 3.471185 23 O 5.410772 3.344677 2.753954 4.386450 3.348138 11 12 13 14 15 11 H 0.000000 12 H 1.800555 0.000000 13 H 2.488390 2.593355 0.000000 14 H 4.171067 4.213205 4.882610 0.000000 15 C 2.890478 3.887447 2.559866 3.666030 0.000000 16 H 3.660388 4.437850 2.502825 4.408301 1.092601 17 C 3.405959 4.278450 3.665878 2.560615 1.409983 18 H 4.426540 5.077632 4.405996 2.504943 2.234278 19 C 2.417755 3.968836 2.953830 4.454266 1.488212 20 C 3.331595 4.574208 4.456712 2.952283 2.330022 21 O 4.180742 5.343452 5.598008 3.106065 3.538854 22 O 2.692248 4.298893 3.107350 5.594686 2.503304 23 O 2.762796 4.391636 4.105076 4.101876 2.360299 16 17 18 19 20 16 H 0.000000 17 C 2.234357 0.000000 18 H 2.693956 1.092571 0.000000 19 C 2.247951 2.329995 3.346170 0.000000 20 C 3.345671 1.488101 2.248177 2.279694 0.000000 21 O 4.532742 2.503218 2.931551 3.406801 1.220544 22 O 2.931461 3.538824 4.533384 1.220531 3.406799 23 O 3.341734 2.360209 3.342242 1.409650 1.409643 21 22 23 21 O 0.000000 22 O 4.437690 0.000000 23 O 2.234024 2.234034 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 2.305449 -0.702797 -0.661980 2 6 0 1.368541 -1.356558 0.137127 3 6 0 1.372958 1.354333 0.131249 4 6 0 2.307711 0.693957 -0.665375 5 1 0 2.913023 -1.261786 -1.388117 6 1 0 2.916801 1.247592 -1.394318 7 6 0 0.963730 -0.758703 1.440229 8 1 0 -0.048681 -1.140060 1.745246 9 1 0 1.688202 -1.129118 2.218795 10 6 0 0.968380 0.763328 1.437550 11 1 0 -0.040642 1.152010 1.744448 12 1 0 1.697950 1.131791 2.212304 13 1 0 1.215805 2.440218 0.025743 14 1 0 1.208069 -2.442375 0.035966 15 6 0 -0.291367 0.704182 -1.100099 16 1 0 0.066505 1.345239 -1.909266 17 6 0 -0.292861 -0.705800 -1.099050 18 1 0 0.065481 -1.348716 -1.906491 19 6 0 -1.423648 1.140798 -0.238657 20 6 0 -1.426667 -1.138894 -0.238029 21 8 0 -1.889196 -2.217185 0.098250 22 8 0 -1.882937 2.220500 0.097488 23 8 0 -2.077352 0.001952 0.273999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201018 0.8808133 0.6753740 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5583127079 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504195084241E-01 A.U. after 12 cycles Convg = 0.4547D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131568 -0.000030729 0.000106461 2 6 0.000109467 -0.000003504 -0.000151477 3 6 -0.000056035 -0.000018311 0.000001405 4 6 0.000039722 0.000071439 0.000011718 5 1 -0.000004520 -0.000005268 0.000006773 6 1 0.000005490 -0.000000431 -0.000003184 7 6 0.000009847 -0.000016955 -0.000006086 8 1 -0.000001621 0.000008917 -0.000005081 9 1 -0.000014557 -0.000014108 0.000011020 10 6 0.000001077 0.000029693 -0.000003373 11 1 0.000009422 -0.000011878 -0.000003880 12 1 0.000010597 0.000019454 0.000011490 13 1 -0.000008750 -0.000019839 0.000002967 14 1 0.000010624 0.000000421 -0.000003140 15 6 -0.000013981 0.000085239 0.000131038 16 1 -0.000029571 -0.000016006 -0.000007884 17 6 -0.000020580 -0.000123042 -0.000035467 18 1 0.000011994 -0.000009823 0.000004751 19 6 0.000027808 -0.000009735 -0.000034267 20 6 0.000028490 0.000015120 -0.000033316 21 8 -0.000011212 0.000022915 0.000016637 22 8 0.000004159 -0.000007495 -0.000013925 23 8 0.000023699 0.000033925 -0.000003179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151477 RMS 0.000043138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000166337 RMS 0.000019950 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 27 28 29 30 31 36 37 38 39 40 41 42 45 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07619 0.00163 0.00443 0.00739 0.00830 Eigenvalues --- 0.01114 0.01188 0.01377 0.01801 0.01980 Eigenvalues --- 0.02558 0.02676 0.02843 0.03088 0.03375 Eigenvalues --- 0.03511 0.03581 0.03672 0.03764 0.03847 Eigenvalues --- 0.04104 0.04284 0.04521 0.04613 0.06135 Eigenvalues --- 0.06500 0.06618 0.06897 0.07421 0.08423 Eigenvalues --- 0.08994 0.09655 0.10069 0.10474 0.11986 Eigenvalues --- 0.13188 0.13746 0.15381 0.16563 0.22722 Eigenvalues --- 0.27960 0.30309 0.31632 0.33261 0.34704 Eigenvalues --- 0.35779 0.38784 0.39601 0.39835 0.39909 Eigenvalues --- 0.40152 0.40434 0.40612 0.40765 0.41008 Eigenvalues --- 0.44773 0.45345 0.48439 0.49549 0.52965 Eigenvalues --- 0.68108 0.96619 0.97222 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D69 1 0.58035 0.54774 -0.15152 -0.14454 0.13685 D74 D4 D1 D81 D29 1 0.12551 0.12460 0.11918 -0.11774 -0.11553 RFO step: Lambda0=1.799045891D-09 Lambda=-6.87215658D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00159434 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63464 0.00017 0.00000 0.00035 0.00035 2.63499 R2 2.63949 0.00003 0.00000 0.00000 0.00000 2.63950 R3 2.07775 0.00001 0.00000 -0.00002 -0.00002 2.07773 R4 2.81523 0.00000 0.00000 0.00001 0.00001 2.81524 R5 2.08297 0.00000 0.00000 -0.00003 -0.00003 2.08295 R6 4.10200 0.00002 0.00000 -0.00054 -0.00054 4.10147 R7 2.63511 -0.00004 0.00000 -0.00013 -0.00013 2.63499 R8 2.81524 0.00002 0.00000 0.00000 0.00000 2.81524 R9 2.08297 -0.00001 0.00000 -0.00002 -0.00002 2.08295 R10 4.10070 0.00001 0.00000 0.00075 0.00075 4.10145 R11 2.07772 -0.00001 0.00000 0.00001 0.00001 2.07773 R12 2.12411 0.00000 0.00000 -0.00002 -0.00002 2.12409 R13 2.12813 0.00000 0.00000 0.00001 0.00001 2.12815 R14 2.87624 0.00004 0.00000 0.00008 0.00008 2.87632 R15 2.12406 0.00000 0.00000 0.00003 0.00003 2.12409 R16 2.12817 0.00000 0.00000 -0.00002 -0.00002 2.12815 R17 2.06472 0.00000 0.00000 -0.00004 -0.00004 2.06467 R18 2.66448 0.00010 0.00000 0.00025 0.00025 2.66473 R19 2.81231 0.00004 0.00000 -0.00004 -0.00004 2.81227 R20 2.06466 0.00001 0.00000 0.00001 0.00001 2.06467 R21 2.81210 0.00005 0.00000 0.00017 0.00017 2.81228 R22 2.30647 -0.00001 0.00000 0.00001 0.00001 2.30648 R23 2.66385 0.00000 0.00000 -0.00003 -0.00003 2.66382 R24 2.30649 -0.00003 0.00000 -0.00002 -0.00002 2.30648 R25 2.66384 0.00002 0.00000 -0.00002 -0.00002 2.66382 A1 2.06167 -0.00003 0.00000 -0.00015 -0.00015 2.06152 A2 2.10771 0.00002 0.00000 0.00009 0.00009 2.10780 A3 2.10122 0.00001 0.00000 0.00006 0.00006 2.10129 A4 2.08953 -0.00003 0.00000 -0.00046 -0.00046 2.08907 A5 2.10267 0.00002 0.00000 0.00014 0.00014 2.10281 A6 1.61816 0.00000 0.00000 0.00035 0.00035 1.61852 A7 2.02199 0.00000 0.00000 0.00010 0.00010 2.02209 A8 1.74147 0.00000 0.00000 0.00037 0.00037 1.74184 A9 1.70281 0.00000 0.00000 -0.00016 -0.00016 1.70264 A10 2.08875 0.00001 0.00000 0.00031 0.00031 2.08906 A11 2.10300 -0.00001 0.00000 -0.00019 -0.00019 2.10281 A12 1.61889 0.00001 0.00000 -0.00037 -0.00037 1.61852 A13 2.02198 0.00001 0.00000 0.00011 0.00011 2.02209 A14 1.74205 0.00000 0.00000 -0.00020 -0.00020 1.74185 A15 1.70267 -0.00001 0.00000 -0.00004 -0.00004 1.70263 A16 2.06133 0.00003 0.00000 0.00019 0.00019 2.06152 A17 2.10139 -0.00002 0.00000 -0.00011 -0.00011 2.10128 A18 2.10789 -0.00001 0.00000 -0.00010 -0.00010 2.10780 A19 1.92405 0.00000 0.00000 0.00011 0.00011 1.92416 A20 1.87331 -0.00001 0.00000 -0.00031 -0.00031 1.87300 A21 1.98116 0.00002 0.00000 0.00010 0.00010 1.98126 A22 1.85483 0.00001 0.00000 0.00020 0.00020 1.85503 A23 1.92038 -0.00001 0.00000 -0.00007 -0.00007 1.92031 A24 1.90516 0.00000 0.00000 -0.00002 -0.00002 1.90514 A25 1.98131 0.00000 0.00000 -0.00006 -0.00006 1.98125 A26 1.92413 0.00001 0.00000 0.00003 0.00003 1.92416 A27 1.87287 -0.00001 0.00000 0.00012 0.00012 1.87299 A28 1.92045 -0.00001 0.00000 -0.00015 -0.00015 1.92031 A29 1.90493 0.00001 0.00000 0.00021 0.00021 1.90514 A30 1.85519 0.00000 0.00000 -0.00016 -0.00016 1.85503 A31 1.56403 -0.00001 0.00000 0.00018 0.00018 1.56422 A32 1.87549 0.00000 0.00000 -0.00032 -0.00032 1.87516 A33 1.73876 0.00001 0.00000 -0.00060 -0.00060 1.73816 A34 2.19891 0.00000 0.00000 -0.00014 -0.00014 2.19878 A35 2.10105 0.00003 0.00000 0.00051 0.00051 2.10156 A36 1.86727 -0.00003 0.00000 0.00000 0.00000 1.86726 A37 1.87487 -0.00001 0.00000 0.00029 0.00029 1.87516 A38 1.56422 0.00001 0.00000 0.00002 0.00002 1.56424 A39 1.73797 0.00000 0.00000 0.00019 0.00019 1.73817 A40 2.19882 0.00001 0.00000 -0.00004 -0.00004 2.19878 A41 1.86740 -0.00002 0.00000 -0.00014 -0.00014 1.86726 A42 2.10161 0.00001 0.00000 -0.00007 -0.00007 2.10155 A43 2.35358 0.00000 0.00000 0.00000 0.00000 2.35357 A44 1.90320 0.00003 0.00000 0.00010 0.00010 1.90330 A45 2.02641 -0.00003 0.00000 -0.00010 -0.00010 2.02631 A46 2.35359 0.00000 0.00000 -0.00002 -0.00002 2.35357 A47 1.90321 0.00002 0.00000 0.00009 0.00009 1.90330 A48 2.02639 -0.00002 0.00000 -0.00008 -0.00008 2.02631 A49 1.88355 0.00000 0.00000 -0.00004 -0.00004 1.88351 D1 -0.59925 0.00000 0.00000 -0.00042 -0.00042 -0.59968 D2 2.94888 0.00000 0.00000 0.00018 0.00018 2.94905 D3 1.19629 0.00000 0.00000 0.00013 0.00013 1.19642 D4 2.71148 0.00000 0.00000 -0.00043 -0.00043 2.71105 D5 -0.02358 0.00000 0.00000 0.00017 0.00017 -0.02341 D6 -1.77617 0.00000 0.00000 0.00012 0.00012 -1.77604 D7 0.00045 0.00000 0.00000 -0.00045 -0.00045 0.00000 D8 -2.97280 0.00000 0.00000 -0.00030 -0.00030 -2.97310 D9 2.97356 0.00000 0.00000 -0.00044 -0.00044 2.97312 D10 0.00030 0.00000 0.00000 -0.00028 -0.00028 0.00002 D11 2.73498 0.00000 0.00000 0.00230 0.00230 2.73728 D12 -1.53518 0.00000 0.00000 0.00242 0.00242 -1.53277 D13 0.57159 0.00000 0.00000 0.00224 0.00224 0.57383 D14 -0.79501 0.00000 0.00000 0.00174 0.00174 -0.79326 D15 1.21802 0.00000 0.00000 0.00186 0.00186 1.21988 D16 -2.95839 0.00000 0.00000 0.00168 0.00168 -2.95671 D17 1.00985 0.00000 0.00000 0.00178 0.00179 1.01164 D18 3.02288 0.00000 0.00000 0.00190 0.00190 3.02478 D19 -1.15353 0.00001 0.00000 0.00172 0.00172 -1.15181 D20 -1.03784 0.00001 0.00000 0.00168 0.00168 -1.03616 D21 1.19375 0.00002 0.00000 0.00171 0.00171 1.19547 D22 -2.98078 0.00004 0.00000 0.00167 0.00167 -2.97911 D23 1.07026 -0.00001 0.00000 0.00134 0.00134 1.07161 D24 -2.98133 0.00000 0.00000 0.00138 0.00138 -2.97995 D25 -0.87268 0.00001 0.00000 0.00133 0.00133 -0.87134 D26 3.12949 -0.00001 0.00000 0.00149 0.00149 3.13098 D27 -0.92210 0.00000 0.00000 0.00153 0.00153 -0.92058 D28 1.18655 0.00001 0.00000 0.00148 0.00148 1.18803 D29 0.59999 0.00000 0.00000 -0.00030 -0.00030 0.59969 D30 -2.71059 0.00000 0.00000 -0.00046 -0.00046 -2.71105 D31 -2.94944 0.00000 0.00000 0.00039 0.00039 -2.94904 D32 0.02317 0.00000 0.00000 0.00023 0.00023 0.02340 D33 -1.19652 0.00000 0.00000 0.00009 0.00009 -1.19642 D34 1.77609 0.00000 0.00000 -0.00006 -0.00006 1.77602 D35 -0.57600 -0.00001 0.00000 0.00212 0.00212 -0.57388 D36 -2.73966 0.00000 0.00000 0.00233 0.00233 -2.73733 D37 1.53028 0.00000 0.00000 0.00244 0.00244 1.53271 D38 2.95514 0.00000 0.00000 0.00153 0.00153 2.95667 D39 0.79148 0.00000 0.00000 0.00174 0.00174 0.79322 D40 -1.22177 0.00001 0.00000 0.00185 0.00185 -1.21992 D41 1.15013 0.00000 0.00000 0.00165 0.00165 1.15178 D42 -1.01353 0.00001 0.00000 0.00186 0.00186 -1.01167 D43 -3.02678 0.00001 0.00000 0.00197 0.00196 -3.02482 D44 -1.19727 0.00002 0.00000 0.00181 0.00181 -1.19547 D45 1.03449 0.00002 0.00000 0.00166 0.00166 1.03615 D46 2.97779 -0.00001 0.00000 0.00131 0.00131 2.97910 D47 2.97835 0.00001 0.00000 0.00161 0.00161 2.97995 D48 -1.07307 0.00001 0.00000 0.00145 0.00145 -1.07162 D49 0.87023 -0.00002 0.00000 0.00111 0.00111 0.87134 D50 0.91903 0.00000 0.00000 0.00155 0.00155 0.92058 D51 -3.13239 0.00000 0.00000 0.00139 0.00139 -3.13099 D52 -1.18909 -0.00002 0.00000 0.00105 0.00105 -1.18804 D53 0.00294 -0.00001 0.00000 -0.00292 -0.00292 0.00003 D54 2.16860 0.00000 0.00000 -0.00303 -0.00303 2.16557 D55 -2.08516 0.00000 0.00000 -0.00318 -0.00318 -2.08835 D56 -2.16244 -0.00001 0.00000 -0.00308 -0.00308 -2.16551 D57 0.00322 -0.00001 0.00000 -0.00319 -0.00319 0.00003 D58 2.03264 -0.00001 0.00000 -0.00334 -0.00334 2.02930 D59 2.09167 -0.00001 0.00000 -0.00326 -0.00326 2.08841 D60 -2.02586 -0.00001 0.00000 -0.00337 -0.00337 -2.02923 D61 0.00356 -0.00001 0.00000 -0.00353 -0.00353 0.00004 D62 0.00194 0.00000 0.00000 -0.00193 -0.00193 0.00001 D63 -1.78998 0.00000 0.00000 -0.00218 -0.00218 -1.79216 D64 1.85472 -0.00001 0.00000 -0.00165 -0.00165 1.85307 D65 1.79417 0.00000 0.00000 -0.00202 -0.00202 1.79215 D66 0.00225 -0.00001 0.00000 -0.00227 -0.00227 -0.00002 D67 -2.63623 -0.00001 0.00000 -0.00174 -0.00174 -2.63797 D68 -1.85193 0.00001 0.00000 -0.00112 -0.00112 -1.85305 D69 2.63933 0.00000 0.00000 -0.00137 -0.00137 2.63796 D70 0.00085 -0.00001 0.00000 -0.00084 -0.00084 0.00001 D71 1.20410 0.00000 0.00000 0.00116 0.00116 1.20526 D72 -1.94056 0.00001 0.00000 0.00131 0.00131 -1.93925 D73 -0.45828 0.00000 0.00000 0.00119 0.00119 -0.45709 D74 2.68024 0.00000 0.00000 0.00134 0.00134 2.68159 D75 -3.12932 0.00000 0.00000 0.00057 0.00056 -3.12876 D76 0.00920 0.00001 0.00000 0.00072 0.00072 0.00992 D77 -1.20651 0.00000 0.00000 0.00122 0.00122 -1.20529 D78 1.93817 -0.00001 0.00000 0.00106 0.00106 1.93923 D79 3.12787 0.00001 0.00000 0.00087 0.00087 3.12873 D80 -0.01064 0.00001 0.00000 0.00071 0.00071 -0.00994 D81 0.45574 0.00001 0.00000 0.00134 0.00134 0.45709 D82 -2.68277 0.00000 0.00000 0.00119 0.00119 -2.68158 D83 -0.01586 0.00000 0.00000 -0.00027 -0.00027 -0.01613 D84 3.12331 0.00000 0.00000 -0.00015 -0.00015 3.12316 D85 0.01640 0.00000 0.00000 -0.00026 -0.00026 0.01614 D86 -3.12276 0.00000 0.00000 -0.00038 -0.00038 -3.12315 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006967 0.001800 NO RMS Displacement 0.001594 0.001200 NO Predicted change in Energy=-3.427071D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.196870 2.768309 0.003983 2 6 0 -1.235246 2.936163 -0.991707 3 6 0 -1.491837 4.882615 0.877787 4 6 0 -2.329068 3.771160 0.967183 5 1 0 -2.720579 1.809059 0.124149 6 1 0 -2.958068 3.610718 1.854589 7 6 0 -0.940571 4.301236 -1.510487 8 1 0 0.089183 4.332623 -1.959975 9 1 0 -1.659500 4.501720 -2.353813 10 6 0 -1.084652 5.394068 -0.460873 11 1 0 -0.127781 5.978187 -0.379524 12 1 0 -1.873572 6.125195 -0.794504 13 1 0 -1.432505 5.606105 1.707240 14 1 0 -0.970383 2.100444 -1.659819 15 6 0 0.272576 3.724061 1.382980 16 1 0 -0.112458 3.593347 2.397076 17 6 0 0.406039 2.711617 0.410580 18 1 0 0.142532 1.659143 0.539379 19 6 0 1.324308 4.738615 1.101464 20 6 0 1.540082 3.101859 -0.470541 21 8 0 2.087296 2.603243 -1.440925 22 8 0 1.667259 5.789374 1.619148 23 8 0 2.060597 4.335987 -0.031158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394379 0.000000 3 C 2.393928 2.711000 0.000000 4 C 1.396761 2.393933 1.394374 0.000000 5 H 1.099487 2.172950 3.394779 2.171135 0.000000 6 H 2.171133 3.394781 2.172947 1.099487 2.509342 7 C 2.494348 1.489762 2.519077 2.889248 3.471515 8 H 3.395621 2.154474 3.294693 3.838154 4.313550 9 H 2.975345 2.118087 3.258286 3.465696 3.810067 10 C 2.889244 2.519080 1.489763 2.494342 3.983817 11 H 3.838166 3.294717 2.154474 3.395623 4.935374 12 H 3.465658 3.258263 2.118085 2.975315 4.493370 13 H 3.396826 3.801555 1.102248 2.172219 4.310785 14 H 2.172223 1.102249 3.801557 3.396831 2.516076 15 C 2.985508 2.921207 2.170397 2.635082 3.769730 16 H 3.279078 3.629930 2.423456 2.643780 3.892580 17 C 2.635084 2.170402 2.921207 2.985507 3.266863 18 H 2.643804 2.423484 3.629939 3.279092 2.896946 19 C 4.181538 3.765835 2.828681 3.781687 5.089062 20 C 3.781697 2.828695 3.765848 4.181547 4.492018 21 O 4.524277 3.369261 4.835509 5.164038 5.118188 22 O 5.164018 4.835485 3.369231 4.524254 6.109914 23 O 4.537055 3.707390 3.707394 4.537055 5.410095 6 7 8 9 10 6 H 0.000000 7 C 3.983823 0.000000 8 H 4.935360 1.124018 0.000000 9 H 4.493418 1.126167 1.800443 0.000000 10 C 3.471511 1.522082 2.179877 2.170243 0.000000 11 H 4.313548 2.179878 2.291894 2.902401 1.124018 12 H 3.810042 2.170242 2.902421 2.261181 1.126167 13 H 2.516073 3.506915 4.169623 4.214658 2.206054 14 H 4.310788 2.206054 2.489055 2.592805 3.506920 15 C 3.266852 3.190143 3.402841 4.278001 2.833865 16 H 2.896911 4.056591 4.423921 5.078329 3.515058 17 C 3.769717 2.833857 2.889219 3.887517 3.190162 18 H 3.892576 3.515070 3.660206 4.438257 4.056618 19 C 4.492003 3.484719 3.326074 4.571451 2.945098 20 C 5.089059 2.945103 2.416257 3.967827 3.484759 21 O 6.109920 3.472175 2.693070 4.298379 4.337103 22 O 5.118166 4.337043 4.174034 5.339456 3.472142 23 O 5.410088 3.346136 2.758046 4.388771 3.346159 11 12 13 14 15 11 H 0.000000 12 H 1.800447 0.000000 13 H 2.489043 2.592821 0.000000 14 H 4.169655 4.214634 4.882653 0.000000 15 C 2.889255 3.887523 2.560183 3.666020 0.000000 16 H 3.660219 4.438239 2.503916 4.407175 1.092578 17 C 3.402897 4.278010 3.666010 2.560199 1.410113 18 H 4.423980 5.078341 4.407170 2.503956 2.234382 19 C 2.416284 3.967838 2.952883 4.455360 1.488191 20 C 3.326156 4.571493 4.455362 2.952905 2.330075 21 O 4.174133 5.339521 5.596170 3.106464 3.538910 22 O 2.693048 4.298370 3.106426 5.596157 2.503285 23 O 2.758111 4.388810 4.103289 4.103294 2.360351 16 17 18 19 20 16 H 0.000000 17 C 2.234380 0.000000 18 H 2.693920 1.092578 0.000000 19 C 2.248231 2.330077 3.345995 0.000000 20 C 3.345994 1.488192 2.248225 2.279634 0.000000 21 O 4.533153 2.503286 2.931729 3.406715 1.220535 22 O 2.931740 3.538912 4.533156 1.220535 3.406715 23 O 3.342155 2.360354 3.342152 1.409632 1.409633 21 22 23 21 O 0.000000 22 O 4.437556 0.000000 23 O 2.233955 2.233955 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 2.306609 -0.698416 -0.663502 2 6 0 1.370616 -1.355515 0.134263 3 6 0 1.370650 1.355485 0.134221 4 6 0 2.306625 0.698344 -0.663524 5 1 0 2.915008 -1.254726 -1.390994 6 1 0 2.915024 1.254616 -1.391043 7 6 0 0.965840 -0.761029 1.438922 8 1 0 -0.044949 -1.145905 1.744852 9 1 0 1.692800 -1.130591 2.215585 10 6 0 0.965879 0.761052 1.438906 11 1 0 -0.044880 1.145989 1.744856 12 1 0 1.692886 1.130591 2.215536 13 1 0 1.211822 2.441311 0.030746 14 1 0 1.211772 -2.441343 0.030825 15 6 0 -0.292076 0.705046 -1.099834 16 1 0 0.066136 1.346937 -1.908157 17 6 0 -0.292092 -0.705067 -1.099822 18 1 0 0.066088 -1.346983 -1.908140 19 6 0 -1.425070 1.139829 -0.238441 20 6 0 -1.425110 -1.139805 -0.238433 21 8 0 -1.885980 -2.218756 0.097971 22 8 0 -1.885895 2.218800 0.097965 23 8 0 -2.077242 0.000026 0.273988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200790 0.8808588 0.6754162 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5600980386 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504198512425E-01 A.U. after 12 cycles Convg = 0.4328D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001767 -0.000000488 -0.000002188 2 6 -0.000002348 -0.000000307 0.000002784 3 6 -0.000000139 0.000001807 -0.000000408 4 6 -0.000000069 -0.000002696 0.000000950 5 1 0.000000066 0.000000095 -0.000000152 6 1 -0.000000539 0.000000366 -0.000000171 7 6 0.000000769 0.000000927 -0.000000443 8 1 0.000000281 -0.000000325 0.000000299 9 1 -0.000000168 0.000000210 0.000000267 10 6 0.000000305 -0.000000591 -0.000000691 11 1 0.000000414 -0.000000313 0.000000257 12 1 0.000000296 0.000000078 -0.000000195 13 1 0.000000212 0.000000278 0.000000372 14 1 0.000000392 0.000000069 0.000000673 15 6 -0.000000436 -0.000001448 -0.000002185 16 1 0.000000731 0.000000205 0.000000160 17 6 0.000002050 0.000002533 0.000000853 18 1 -0.000000890 0.000000220 -0.000000417 19 6 -0.000000698 0.000000763 0.000000794 20 6 -0.000001431 -0.000000435 -0.000000128 21 8 0.000000023 -0.000000688 -0.000000951 22 8 -0.000000240 0.000000181 0.000000463 23 8 -0.000000349 -0.000000443 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002784 RMS 0.000000963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002391 RMS 0.000000516 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 27 28 29 30 31 36 37 38 39 40 41 42 45 46 47 48 49 50 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07621 0.00160 0.00396 0.00783 0.00798 Eigenvalues --- 0.01107 0.01177 0.01377 0.01799 0.01948 Eigenvalues --- 0.02541 0.02677 0.02840 0.03092 0.03361 Eigenvalues --- 0.03518 0.03584 0.03661 0.03759 0.03848 Eigenvalues --- 0.04105 0.04283 0.04514 0.04633 0.06136 Eigenvalues --- 0.06506 0.06614 0.06902 0.07423 0.08406 Eigenvalues --- 0.08968 0.09654 0.10065 0.10472 0.11998 Eigenvalues --- 0.13094 0.13740 0.15362 0.16604 0.22854 Eigenvalues --- 0.27983 0.30359 0.31640 0.33264 0.34757 Eigenvalues --- 0.35825 0.38804 0.39630 0.39853 0.39909 Eigenvalues --- 0.40152 0.40436 0.40611 0.40767 0.41010 Eigenvalues --- 0.44799 0.45382 0.48650 0.49718 0.53017 Eigenvalues --- 0.68182 0.96632 0.97229 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D69 1 0.57979 0.54780 -0.15107 -0.14543 0.13672 D74 D4 D1 D81 D13 1 0.12601 0.12484 0.12021 -0.11780 -0.11529 RFO step: Lambda0=1.010372341D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 0.00000 0.00000 -0.00001 -0.00001 2.63499 R2 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.81524 0.00000 0.00000 0.00000 0.00000 2.81525 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 4.10147 0.00000 0.00000 -0.00001 -0.00001 4.10145 R7 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R8 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 4.10145 0.00000 0.00000 0.00000 0.00000 4.10145 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87632 0.00000 0.00000 0.00000 0.00000 2.87631 R15 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R18 2.66473 0.00000 0.00000 0.00000 0.00000 2.66472 R19 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.81228 0.00000 0.00000 0.00000 0.00000 2.81227 R22 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R23 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 A1 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A2 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A4 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A5 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A6 1.61852 0.00000 0.00000 0.00001 0.00001 1.61852 A7 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A8 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A9 1.70264 0.00000 0.00000 -0.00001 -0.00001 1.70264 A10 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A11 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A12 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A13 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A14 1.74185 0.00000 0.00000 -0.00001 -0.00001 1.74184 A15 1.70263 0.00000 0.00000 0.00000 0.00000 1.70264 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A18 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A19 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A20 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A21 1.98126 0.00000 0.00000 0.00000 0.00000 1.98125 A22 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A23 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A24 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A25 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A26 1.92416 0.00000 0.00000 0.00000 0.00000 1.92415 A27 1.87299 0.00000 0.00000 0.00000 0.00000 1.87300 A28 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A29 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A30 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A31 1.56422 0.00000 0.00000 0.00001 0.00001 1.56423 A32 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A33 1.73816 0.00000 0.00000 0.00000 0.00000 1.73815 A34 2.19878 0.00000 0.00000 0.00001 0.00001 2.19878 A35 2.10156 0.00000 0.00000 -0.00001 -0.00001 2.10155 A36 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A37 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A38 1.56424 0.00000 0.00000 -0.00001 -0.00001 1.56423 A39 1.73817 0.00000 0.00000 0.00000 0.00000 1.73816 A40 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A41 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A42 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A43 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A44 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A45 2.02631 0.00000 0.00000 0.00000 0.00000 2.02632 A46 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A47 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A48 2.02631 0.00000 0.00000 0.00001 0.00001 2.02632 A49 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -0.59968 0.00000 0.00000 -0.00001 -0.00001 -0.59968 D2 2.94905 0.00000 0.00000 -0.00001 -0.00001 2.94905 D3 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D4 2.71105 0.00000 0.00000 0.00000 0.00000 2.71104 D5 -0.02341 0.00000 0.00000 0.00000 0.00000 -0.02341 D6 -1.77604 0.00000 0.00000 0.00000 0.00000 -1.77604 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.97310 0.00000 0.00000 -0.00002 -0.00002 -2.97312 D9 2.97312 0.00000 0.00000 -0.00001 -0.00001 2.97311 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 2.73728 0.00000 0.00000 0.00003 0.00003 2.73730 D12 -1.53277 0.00000 0.00000 0.00003 0.00003 -1.53274 D13 0.57383 0.00000 0.00000 0.00003 0.00003 0.57386 D14 -0.79326 0.00000 0.00000 0.00002 0.00002 -0.79324 D15 1.21988 0.00000 0.00000 0.00003 0.00003 1.21990 D16 -2.95671 0.00000 0.00000 0.00002 0.00002 -2.95669 D17 1.01164 0.00000 0.00000 0.00002 0.00002 1.01165 D18 3.02478 0.00000 0.00000 0.00002 0.00002 3.02480 D19 -1.15181 0.00000 0.00000 0.00002 0.00002 -1.15180 D20 -1.03616 0.00000 0.00000 0.00001 0.00001 -1.03615 D21 1.19547 0.00000 0.00000 0.00001 0.00001 1.19547 D22 -2.97911 0.00000 0.00000 0.00001 0.00001 -2.97910 D23 1.07161 0.00000 0.00000 0.00002 0.00002 1.07162 D24 -2.97995 0.00000 0.00000 0.00001 0.00001 -2.97994 D25 -0.87134 0.00000 0.00000 0.00001 0.00001 -0.87133 D26 3.13098 0.00000 0.00000 0.00002 0.00002 3.13100 D27 -0.92058 0.00000 0.00000 0.00001 0.00001 -0.92057 D28 1.18803 0.00000 0.00000 0.00001 0.00001 1.18804 D29 0.59969 0.00000 0.00000 -0.00001 -0.00001 0.59968 D30 -2.71105 0.00000 0.00000 0.00000 0.00000 -2.71105 D31 -2.94904 0.00000 0.00000 0.00000 0.00000 -2.94905 D32 0.02340 0.00000 0.00000 0.00001 0.00001 0.02341 D33 -1.19642 0.00000 0.00000 0.00000 0.00000 -1.19642 D34 1.77602 0.00000 0.00000 0.00001 0.00001 1.77604 D35 -0.57388 0.00000 0.00000 0.00003 0.00003 -0.57385 D36 -2.73733 0.00000 0.00000 0.00003 0.00003 -2.73730 D37 1.53271 0.00000 0.00000 0.00003 0.00003 1.53274 D38 2.95667 0.00000 0.00000 0.00002 0.00002 2.95669 D39 0.79322 0.00000 0.00000 0.00002 0.00002 0.79324 D40 -1.21992 0.00000 0.00000 0.00002 0.00002 -1.21990 D41 1.15178 0.00000 0.00000 0.00002 0.00002 1.15180 D42 -1.01167 0.00000 0.00000 0.00002 0.00002 -1.01165 D43 -3.02482 0.00000 0.00000 0.00003 0.00003 -3.02479 D44 -1.19547 0.00000 0.00000 0.00000 0.00000 -1.19546 D45 1.03615 0.00000 0.00000 0.00001 0.00001 1.03616 D46 2.97910 0.00000 0.00000 0.00001 0.00001 2.97911 D47 2.97995 0.00000 0.00000 0.00000 0.00000 2.97995 D48 -1.07162 0.00000 0.00000 0.00001 0.00001 -1.07161 D49 0.87134 0.00000 0.00000 0.00001 0.00001 0.87134 D50 0.92058 0.00000 0.00000 0.00000 0.00000 0.92058 D51 -3.13099 0.00000 0.00000 0.00001 0.00001 -3.13098 D52 -1.18804 0.00000 0.00000 0.00001 0.00001 -1.18803 D53 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D54 2.16557 0.00000 0.00000 -0.00004 -0.00004 2.16553 D55 -2.08835 0.00000 0.00000 -0.00004 -0.00004 -2.08839 D56 -2.16551 0.00000 0.00000 -0.00003 -0.00003 -2.16555 D57 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D58 2.02930 0.00000 0.00000 -0.00004 -0.00004 2.02926 D59 2.08841 0.00000 0.00000 -0.00004 -0.00004 2.08837 D60 -2.02923 0.00000 0.00000 -0.00004 -0.00004 -2.02927 D61 0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D62 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D63 -1.79216 0.00000 0.00000 0.00000 0.00000 -1.79217 D64 1.85307 0.00000 0.00000 -0.00002 -0.00002 1.85305 D65 1.79215 0.00000 0.00000 0.00000 0.00000 1.79215 D66 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D67 -2.63797 0.00000 0.00000 0.00000 0.00000 -2.63798 D68 -1.85305 0.00000 0.00000 -0.00001 -0.00001 -1.85306 D69 2.63796 0.00000 0.00000 0.00000 0.00000 2.63797 D70 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D71 1.20526 0.00000 0.00000 0.00001 0.00001 1.20527 D72 -1.93925 0.00000 0.00000 0.00001 0.00001 -1.93924 D73 -0.45709 0.00000 0.00000 0.00001 0.00001 -0.45708 D74 2.68159 0.00000 0.00000 0.00000 0.00000 2.68159 D75 -3.12876 0.00000 0.00000 0.00001 0.00001 -3.12875 D76 0.00992 0.00000 0.00000 0.00001 0.00001 0.00992 D77 -1.20529 0.00000 0.00000 0.00002 0.00002 -1.20527 D78 1.93923 0.00000 0.00000 0.00002 0.00002 1.93925 D79 3.12873 0.00000 0.00000 0.00002 0.00002 3.12875 D80 -0.00994 0.00000 0.00000 0.00001 0.00001 -0.00992 D81 0.45709 0.00000 0.00000 0.00001 0.00001 0.45709 D82 -2.68158 0.00000 0.00000 0.00000 0.00000 -2.68158 D83 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01613 D84 3.12316 0.00000 0.00000 0.00000 0.00000 3.12316 D85 0.01614 0.00000 0.00000 -0.00001 -0.00001 0.01613 D86 -3.12315 0.00000 0.00000 -0.00001 -0.00001 -3.12316 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000081 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.351694D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,7) 1.4898 -DE/DX = 0.0 ! ! R5 R(2,14) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1704 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4898 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1022 -DE/DX = 0.0 ! ! R10 R(3,15) 2.1704 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(7,8) 1.124 -DE/DX = 0.0 ! ! R13 R(7,9) 1.1262 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5221 -DE/DX = 0.0 ! ! R15 R(10,11) 1.124 -DE/DX = 0.0 ! ! R16 R(10,12) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4101 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4882 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4882 -DE/DX = 0.0 ! ! R22 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R23 R(19,23) 1.4096 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2205 -DE/DX = 0.0 ! ! R25 R(20,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1164 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7678 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3948 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.6946 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.4823 -DE/DX = 0.0 ! ! A6 A(1,2,17) 92.7342 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.8572 -DE/DX = 0.0 ! ! A8 A(7,2,17) 99.8 -DE/DX = 0.0 ! ! A9 A(14,2,17) 97.5544 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.6945 -DE/DX = 0.0 ! ! A11 A(4,3,13) 120.4824 -DE/DX = 0.0 ! ! A12 A(4,3,15) 92.7345 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.8573 -DE/DX = 0.0 ! ! A14 A(10,3,15) 99.8006 -DE/DX = 0.0 ! ! A15 A(13,3,15) 97.5537 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1163 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3947 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7679 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.2461 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.3148 -DE/DX = 0.0 ! ! A21 A(2,7,10) 113.5176 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.2852 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.0254 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.1565 -DE/DX = 0.0 ! ! A25 A(3,10,7) 113.5174 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.2462 -DE/DX = 0.0 ! ! A27 A(3,10,12) 107.3146 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.0256 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.1564 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.2856 -DE/DX = 0.0 ! ! A31 A(3,15,16) 89.623 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.439 -DE/DX = 0.0 ! ! A33 A(3,15,19) 99.5891 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.9806 -DE/DX = 0.0 ! ! A35 A(16,15,19) 120.4106 -DE/DX = 0.0 ! ! A36 A(17,15,19) 106.9863 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.4388 -DE/DX = 0.0 ! ! A38 A(2,17,18) 89.6243 -DE/DX = 0.0 ! ! A39 A(2,17,20) 99.5895 -DE/DX = 0.0 ! ! A40 A(15,17,18) 125.9808 -DE/DX = 0.0 ! ! A41 A(15,17,20) 106.986 -DE/DX = 0.0 ! ! A42 A(18,17,20) 120.4099 -DE/DX = 0.0 ! ! A43 A(15,19,22) 134.8498 -DE/DX = 0.0 ! ! A44 A(15,19,23) 109.051 -DE/DX = 0.0 ! ! A45 A(22,19,23) 116.0991 -DE/DX = 0.0 ! ! A46 A(17,20,21) 134.8497 -DE/DX = 0.0 ! ! A47 A(17,20,23) 109.051 -DE/DX = 0.0 ! ! A48 A(21,20,23) 116.0991 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.9171 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -34.3589 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 168.9683 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 68.5498 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 155.3316 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -1.3412 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -101.7597 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -170.3461 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 170.3471 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.8345 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -87.821 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 32.878 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -45.4507 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 69.8938 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -169.4072 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 57.9624 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 173.3069 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -65.994 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -59.3675 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 68.4952 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) -170.6904 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 61.3986 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -170.7387 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) -49.9243 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) 179.392 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -52.7452 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) 68.0692 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 34.3597 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -155.3317 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -168.9677 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 1.3408 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -68.5499 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 101.7587 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -32.8806 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.8372 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 87.818 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 169.4048 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 45.4482 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -69.8965 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 65.9921 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -57.9644 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -173.3092 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -68.4952 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 59.3669 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) 170.69 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 170.7387 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -61.3992 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) 49.9238 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 52.7453 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) -179.3927 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) -68.0696 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0016 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.078 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -119.6534 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.0748 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0016 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 116.2701 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 119.6571 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -116.2665 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.002 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0005 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -102.6834 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) 106.1731 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 102.6826 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0012 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -151.1448 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) -106.1719 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 151.1442 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0007 -DE/DX = 0.0 ! ! D71 D(3,15,19,22) 69.0562 -DE/DX = 0.0 ! ! D72 D(3,15,19,23) -111.111 -DE/DX = 0.0 ! ! D73 D(16,15,19,22) -26.1892 -DE/DX = 0.0 ! ! D74 D(16,15,19,23) 153.6436 -DE/DX = 0.0 ! ! D75 D(17,15,19,22) -179.2647 -DE/DX = 0.0 ! ! D76 D(17,15,19,23) 0.5681 -DE/DX = 0.0 ! ! D77 D(2,17,20,21) -69.0579 -DE/DX = 0.0 ! ! D78 D(2,17,20,23) 111.1096 -DE/DX = 0.0 ! ! D79 D(15,17,20,21) 179.2632 -DE/DX = 0.0 ! ! D80 D(15,17,20,23) -0.5693 -DE/DX = 0.0 ! ! D81 D(18,17,20,21) 26.1891 -DE/DX = 0.0 ! ! D82 D(18,17,20,23) -153.6433 -DE/DX = 0.0 ! ! D83 D(15,19,23,20) -0.9242 -DE/DX = 0.0 ! ! D84 D(22,19,23,20) 178.9438 -DE/DX = 0.0 ! ! D85 D(17,20,23,19) 0.9246 -DE/DX = 0.0 ! ! D86 D(21,20,23,19) -178.9431 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.196870 2.768309 0.003983 2 6 0 -1.235246 2.936163 -0.991707 3 6 0 -1.491837 4.882615 0.877787 4 6 0 -2.329068 3.771160 0.967183 5 1 0 -2.720579 1.809059 0.124149 6 1 0 -2.958068 3.610718 1.854589 7 6 0 -0.940571 4.301236 -1.510487 8 1 0 0.089183 4.332623 -1.959975 9 1 0 -1.659500 4.501720 -2.353813 10 6 0 -1.084652 5.394068 -0.460873 11 1 0 -0.127781 5.978187 -0.379524 12 1 0 -1.873572 6.125195 -0.794504 13 1 0 -1.432505 5.606105 1.707240 14 1 0 -0.970383 2.100444 -1.659819 15 6 0 0.272576 3.724061 1.382980 16 1 0 -0.112458 3.593347 2.397076 17 6 0 0.406039 2.711617 0.410580 18 1 0 0.142532 1.659143 0.539379 19 6 0 1.324308 4.738615 1.101464 20 6 0 1.540082 3.101859 -0.470541 21 8 0 2.087296 2.603243 -1.440925 22 8 0 1.667259 5.789374 1.619148 23 8 0 2.060597 4.335987 -0.031158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394379 0.000000 3 C 2.393928 2.711000 0.000000 4 C 1.396761 2.393933 1.394374 0.000000 5 H 1.099487 2.172950 3.394779 2.171135 0.000000 6 H 2.171133 3.394781 2.172947 1.099487 2.509342 7 C 2.494348 1.489762 2.519077 2.889248 3.471515 8 H 3.395621 2.154474 3.294693 3.838154 4.313550 9 H 2.975345 2.118087 3.258286 3.465696 3.810067 10 C 2.889244 2.519080 1.489763 2.494342 3.983817 11 H 3.838166 3.294717 2.154474 3.395623 4.935374 12 H 3.465658 3.258263 2.118085 2.975315 4.493370 13 H 3.396826 3.801555 1.102248 2.172219 4.310785 14 H 2.172223 1.102249 3.801557 3.396831 2.516076 15 C 2.985508 2.921207 2.170397 2.635082 3.769730 16 H 3.279078 3.629930 2.423456 2.643780 3.892580 17 C 2.635084 2.170402 2.921207 2.985507 3.266863 18 H 2.643804 2.423484 3.629939 3.279092 2.896946 19 C 4.181538 3.765835 2.828681 3.781687 5.089062 20 C 3.781697 2.828695 3.765848 4.181547 4.492018 21 O 4.524277 3.369261 4.835509 5.164038 5.118188 22 O 5.164018 4.835485 3.369231 4.524254 6.109914 23 O 4.537055 3.707390 3.707394 4.537055 5.410095 6 7 8 9 10 6 H 0.000000 7 C 3.983823 0.000000 8 H 4.935360 1.124018 0.000000 9 H 4.493418 1.126167 1.800443 0.000000 10 C 3.471511 1.522082 2.179877 2.170243 0.000000 11 H 4.313548 2.179878 2.291894 2.902401 1.124018 12 H 3.810042 2.170242 2.902421 2.261181 1.126167 13 H 2.516073 3.506915 4.169623 4.214658 2.206054 14 H 4.310788 2.206054 2.489055 2.592805 3.506920 15 C 3.266852 3.190143 3.402841 4.278001 2.833865 16 H 2.896911 4.056591 4.423921 5.078329 3.515058 17 C 3.769717 2.833857 2.889219 3.887517 3.190162 18 H 3.892576 3.515070 3.660206 4.438257 4.056618 19 C 4.492003 3.484719 3.326074 4.571451 2.945098 20 C 5.089059 2.945103 2.416257 3.967827 3.484759 21 O 6.109920 3.472175 2.693070 4.298379 4.337103 22 O 5.118166 4.337043 4.174034 5.339456 3.472142 23 O 5.410088 3.346136 2.758046 4.388771 3.346159 11 12 13 14 15 11 H 0.000000 12 H 1.800447 0.000000 13 H 2.489043 2.592821 0.000000 14 H 4.169655 4.214634 4.882653 0.000000 15 C 2.889255 3.887523 2.560183 3.666020 0.000000 16 H 3.660219 4.438239 2.503916 4.407175 1.092578 17 C 3.402897 4.278010 3.666010 2.560199 1.410113 18 H 4.423980 5.078341 4.407170 2.503956 2.234382 19 C 2.416284 3.967838 2.952883 4.455360 1.488191 20 C 3.326156 4.571493 4.455362 2.952905 2.330075 21 O 4.174133 5.339521 5.596170 3.106464 3.538910 22 O 2.693048 4.298370 3.106426 5.596157 2.503285 23 O 2.758111 4.388810 4.103289 4.103294 2.360351 16 17 18 19 20 16 H 0.000000 17 C 2.234380 0.000000 18 H 2.693920 1.092578 0.000000 19 C 2.248231 2.330077 3.345995 0.000000 20 C 3.345994 1.488192 2.248225 2.279634 0.000000 21 O 4.533153 2.503286 2.931729 3.406715 1.220535 22 O 2.931740 3.538912 4.533156 1.220535 3.406715 23 O 3.342155 2.360354 3.342152 1.409632 1.409633 21 22 23 21 O 0.000000 22 O 4.437556 0.000000 23 O 2.233955 2.233955 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 2.306609 -0.698416 -0.663502 2 6 0 1.370616 -1.355515 0.134263 3 6 0 1.370650 1.355485 0.134221 4 6 0 2.306625 0.698344 -0.663524 5 1 0 2.915008 -1.254726 -1.390994 6 1 0 2.915024 1.254616 -1.391043 7 6 0 0.965840 -0.761029 1.438922 8 1 0 -0.044949 -1.145905 1.744852 9 1 0 1.692800 -1.130591 2.215585 10 6 0 0.965879 0.761052 1.438906 11 1 0 -0.044880 1.145989 1.744856 12 1 0 1.692886 1.130591 2.215536 13 1 0 1.211822 2.441311 0.030746 14 1 0 1.211772 -2.441343 0.030825 15 6 0 -0.292076 0.705046 -1.099834 16 1 0 0.066136 1.346937 -1.908157 17 6 0 -0.292092 -0.705067 -1.099822 18 1 0 0.066088 -1.346983 -1.908140 19 6 0 -1.425070 1.139829 -0.238441 20 6 0 -1.425110 -1.139805 -0.238433 21 8 0 -1.885980 -2.218756 0.097971 22 8 0 -1.885895 2.218800 0.097965 23 8 0 -2.077242 0.000026 0.273988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200790 0.8808588 0.6754162 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148966 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080714 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080716 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148966 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859924 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859924 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.151514 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892505 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897100 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151513 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892504 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897101 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861887 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861887 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205188 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829378 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205187 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829378 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677298 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677300 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263258 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263259 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264535 Mulliken atomic charges: 1 1 C -0.148966 2 C -0.080714 3 C -0.080716 4 C -0.148966 5 H 0.140076 6 H 0.140076 7 C -0.151514 8 H 0.107495 9 H 0.102900 10 C -0.151513 11 H 0.107496 12 H 0.102899 13 H 0.138113 14 H 0.138113 15 C -0.205188 16 H 0.170622 17 C -0.205187 18 H 0.170622 19 C 0.322702 20 C 0.322700 21 O -0.263258 22 O -0.263259 23 O -0.264535 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008890 2 C 0.057399 3 C 0.057397 4 C -0.008890 7 C 0.058881 10 C 0.058882 15 C -0.034566 17 C -0.034565 19 C 0.322702 20 C 0.322700 21 O -0.263258 22 O -0.263259 23 O -0.264535 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2720 Y= -0.0001 Z= -1.7788 Tot= 5.5640 N-N= 4.705600980386D+02 E-N=-8.432716798755D+02 KE=-4.715047510518D+01 1|1|UNPC-CHWS-LAP89|FTS|RAM1|ZDO|C10H10O3|XT810|30-Oct-2012|0||# opt=( calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0, 1|C,-2.1968696592,2.7683093982,0.0039826989|C,-1.2352464222,2.93616278 44,-0.9917069419|C,-1.4918369076,4.8826151138,0.8777866757|C,-2.329068 3822,3.7711604043,0.9671826246|H,-2.7205794092,1.8090592936,0.12414929 95|H,-2.9580682493,3.6107184246,1.8545890276|C,-0.9405706362,4.3012361 53,-1.5104871459|H,0.0891830836,4.3326229867,-1.9599745638|H,-1.659499 9622,4.5017204848,-2.3538126919|C,-1.0846522771,5.3940683985,-0.460872 7768|H,-0.127780751,5.9781871613,-0.3795242056|H,-1.8735724173,6.12519 53377,-0.7945042215|H,-1.4325046831,5.6061052549,1.7072398373|H,-0.970 3825395,2.1004443043,-1.6598193975|C,0.2725757481,3.7240607132,1.38298 03709|H,-0.1124579431,3.5933469157,2.3970760182|C,0.4060388165,2.71161 68162,0.4105797737|H,0.1425317443,1.6591428596,0.5393786049|C,1.324307 6354,4.7386147744,1.1014642663|C,1.5400819726,3.1018587203,-0.47054124 3|O,2.0872962306,2.6032432401,-1.4409245887|O,1.6672592041,5.789373542 3,1.6191477619|O,2.0605966441,4.335986638,-0.0311576328||Version=EM64W -G09RevC.01|State=1-A|HF=-0.0504199|RMSD=4.328e-009|RMSF=9.625e-007|Di pole=-2.0354663,-0.6811521,0.4298217|PG=C01 [X(C10H10O3)]||@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 5 minutes 42.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 12:58:13 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\xt810\Desktop\project\exo_3.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1968696592,2.7683093982,0.0039826989 C,0,-1.2352464222,2.9361627844,-0.9917069419 C,0,-1.4918369076,4.8826151138,0.8777866757 C,0,-2.3290683822,3.7711604043,0.9671826246 H,0,-2.7205794092,1.8090592936,0.1241492995 H,0,-2.9580682493,3.6107184246,1.8545890276 C,0,-0.9405706362,4.301236153,-1.5104871459 H,0,0.0891830836,4.3326229867,-1.9599745638 H,0,-1.6594999622,4.5017204848,-2.3538126919 C,0,-1.0846522771,5.3940683985,-0.4608727768 H,0,-0.127780751,5.9781871613,-0.3795242056 H,0,-1.8735724173,6.1251953377,-0.7945042215 H,0,-1.4325046831,5.6061052549,1.7072398373 H,0,-0.9703825395,2.1004443043,-1.6598193975 C,0,0.2725757481,3.7240607132,1.3829803709 H,0,-0.1124579431,3.5933469157,2.3970760182 C,0,0.4060388165,2.7116168162,0.4105797737 H,0,0.1425317443,1.6591428596,0.5393786049 C,0,1.3243076354,4.7386147744,1.1014642663 C,0,1.5400819726,3.1018587203,-0.470541243 O,0,2.0872962306,2.6032432401,-1.4409245887 O,0,1.6672592041,5.7893735423,1.6191477619 O,0,2.0605966441,4.335986638,-0.0311576328 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.4898 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.1022 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1704 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4898 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1704 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0995 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.124 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.124 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0926 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4101 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4882 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4882 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4096 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1164 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7678 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3948 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.6946 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.4823 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 92.7342 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.8572 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 99.8 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 97.5544 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 119.6945 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 120.4824 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 92.7345 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.8573 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 99.8006 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 97.5537 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.1163 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.3947 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7679 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.2461 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.3148 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 113.5176 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.2852 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.0254 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.1565 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 113.5174 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 110.2462 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 107.3146 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.0256 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.1564 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.2856 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 89.623 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.439 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 99.5891 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 125.9806 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 120.4106 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 106.9863 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.4388 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 89.6243 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 99.5895 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 125.9808 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 106.986 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 120.4099 calculate D2E/DX2 analytically ! ! A43 A(15,19,22) 134.8498 calculate D2E/DX2 analytically ! ! A44 A(15,19,23) 109.051 calculate D2E/DX2 analytically ! ! A45 A(22,19,23) 116.0991 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 134.8497 calculate D2E/DX2 analytically ! ! A47 A(17,20,23) 109.051 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 116.0991 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 107.9171 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -34.3589 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 168.9683 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 68.5498 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 155.3316 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -1.3412 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -101.7597 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -170.3461 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 170.3471 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.001 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 156.8345 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -87.821 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 32.878 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -45.4507 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 69.8938 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -169.4072 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 57.9624 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 173.3069 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -65.994 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -59.3675 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 68.4952 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) -170.6904 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 61.3986 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -170.7387 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) -49.9243 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) 179.392 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -52.7452 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) 68.0692 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 34.3597 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -155.3317 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -168.9677 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 1.3408 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -68.5499 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 101.7587 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -32.8806 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -156.8372 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 87.818 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 169.4048 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 45.4482 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -69.8965 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 65.9921 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -57.9644 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -173.3092 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -68.4952 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 59.3669 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) 170.69 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 170.7387 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -61.3992 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) 49.9238 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 52.7453 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) -179.3927 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) -68.0696 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0016 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 124.078 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -119.6534 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -124.0748 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0016 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 116.2701 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 119.6571 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -116.2665 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.002 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0005 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -102.6834 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) 106.1731 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 102.6826 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0012 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) -151.1448 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) -106.1719 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) 151.1442 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0007 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,22) 69.0562 calculate D2E/DX2 analytically ! ! D72 D(3,15,19,23) -111.111 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,22) -26.1892 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,23) 153.6436 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,22) -179.2647 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,23) 0.5681 calculate D2E/DX2 analytically ! ! D77 D(2,17,20,21) -69.0579 calculate D2E/DX2 analytically ! ! D78 D(2,17,20,23) 111.1096 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,21) 179.2632 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,23) -0.5693 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,21) 26.1891 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,23) -153.6433 calculate D2E/DX2 analytically ! ! D83 D(15,19,23,20) -0.9242 calculate D2E/DX2 analytically ! ! D84 D(22,19,23,20) 178.9438 calculate D2E/DX2 analytically ! ! D85 D(17,20,23,19) 0.9246 calculate D2E/DX2 analytically ! ! D86 D(21,20,23,19) -178.9431 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.196870 2.768309 0.003983 2 6 0 -1.235246 2.936163 -0.991707 3 6 0 -1.491837 4.882615 0.877787 4 6 0 -2.329068 3.771160 0.967183 5 1 0 -2.720579 1.809059 0.124149 6 1 0 -2.958068 3.610718 1.854589 7 6 0 -0.940571 4.301236 -1.510487 8 1 0 0.089183 4.332623 -1.959975 9 1 0 -1.659500 4.501720 -2.353813 10 6 0 -1.084652 5.394068 -0.460873 11 1 0 -0.127781 5.978187 -0.379524 12 1 0 -1.873572 6.125195 -0.794504 13 1 0 -1.432505 5.606105 1.707240 14 1 0 -0.970383 2.100444 -1.659819 15 6 0 0.272576 3.724061 1.382980 16 1 0 -0.112458 3.593347 2.397076 17 6 0 0.406039 2.711617 0.410580 18 1 0 0.142532 1.659143 0.539379 19 6 0 1.324308 4.738615 1.101464 20 6 0 1.540082 3.101859 -0.470541 21 8 0 2.087296 2.603243 -1.440925 22 8 0 1.667259 5.789374 1.619148 23 8 0 2.060597 4.335987 -0.031158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394379 0.000000 3 C 2.393928 2.711000 0.000000 4 C 1.396761 2.393933 1.394374 0.000000 5 H 1.099487 2.172950 3.394779 2.171135 0.000000 6 H 2.171133 3.394781 2.172947 1.099487 2.509342 7 C 2.494348 1.489762 2.519077 2.889248 3.471515 8 H 3.395621 2.154474 3.294693 3.838154 4.313550 9 H 2.975345 2.118087 3.258286 3.465696 3.810067 10 C 2.889244 2.519080 1.489763 2.494342 3.983817 11 H 3.838166 3.294717 2.154474 3.395623 4.935374 12 H 3.465658 3.258263 2.118085 2.975315 4.493370 13 H 3.396826 3.801555 1.102248 2.172219 4.310785 14 H 2.172223 1.102249 3.801557 3.396831 2.516076 15 C 2.985508 2.921207 2.170397 2.635082 3.769730 16 H 3.279078 3.629930 2.423456 2.643780 3.892580 17 C 2.635084 2.170402 2.921207 2.985507 3.266863 18 H 2.643804 2.423484 3.629939 3.279092 2.896946 19 C 4.181538 3.765835 2.828681 3.781687 5.089062 20 C 3.781697 2.828695 3.765848 4.181547 4.492018 21 O 4.524277 3.369261 4.835509 5.164038 5.118188 22 O 5.164018 4.835485 3.369231 4.524254 6.109914 23 O 4.537055 3.707390 3.707394 4.537055 5.410095 6 7 8 9 10 6 H 0.000000 7 C 3.983823 0.000000 8 H 4.935360 1.124018 0.000000 9 H 4.493418 1.126167 1.800443 0.000000 10 C 3.471511 1.522082 2.179877 2.170243 0.000000 11 H 4.313548 2.179878 2.291894 2.902401 1.124018 12 H 3.810042 2.170242 2.902421 2.261181 1.126167 13 H 2.516073 3.506915 4.169623 4.214658 2.206054 14 H 4.310788 2.206054 2.489055 2.592805 3.506920 15 C 3.266852 3.190143 3.402841 4.278001 2.833865 16 H 2.896911 4.056591 4.423921 5.078329 3.515058 17 C 3.769717 2.833857 2.889219 3.887517 3.190162 18 H 3.892576 3.515070 3.660206 4.438257 4.056618 19 C 4.492003 3.484719 3.326074 4.571451 2.945098 20 C 5.089059 2.945103 2.416257 3.967827 3.484759 21 O 6.109920 3.472175 2.693070 4.298379 4.337103 22 O 5.118166 4.337043 4.174034 5.339456 3.472142 23 O 5.410088 3.346136 2.758046 4.388771 3.346159 11 12 13 14 15 11 H 0.000000 12 H 1.800447 0.000000 13 H 2.489043 2.592821 0.000000 14 H 4.169655 4.214634 4.882653 0.000000 15 C 2.889255 3.887523 2.560183 3.666020 0.000000 16 H 3.660219 4.438239 2.503916 4.407175 1.092578 17 C 3.402897 4.278010 3.666010 2.560199 1.410113 18 H 4.423980 5.078341 4.407170 2.503956 2.234382 19 C 2.416284 3.967838 2.952883 4.455360 1.488191 20 C 3.326156 4.571493 4.455362 2.952905 2.330075 21 O 4.174133 5.339521 5.596170 3.106464 3.538910 22 O 2.693048 4.298370 3.106426 5.596157 2.503285 23 O 2.758111 4.388810 4.103289 4.103294 2.360351 16 17 18 19 20 16 H 0.000000 17 C 2.234380 0.000000 18 H 2.693920 1.092578 0.000000 19 C 2.248231 2.330077 3.345995 0.000000 20 C 3.345994 1.488192 2.248225 2.279634 0.000000 21 O 4.533153 2.503286 2.931729 3.406715 1.220535 22 O 2.931740 3.538912 4.533156 1.220535 3.406715 23 O 3.342155 2.360354 3.342152 1.409632 1.409633 21 22 23 21 O 0.000000 22 O 4.437556 0.000000 23 O 2.233955 2.233955 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 2.306609 -0.698416 -0.663502 2 6 0 1.370616 -1.355515 0.134263 3 6 0 1.370650 1.355485 0.134221 4 6 0 2.306625 0.698344 -0.663524 5 1 0 2.915008 -1.254726 -1.390994 6 1 0 2.915024 1.254616 -1.391043 7 6 0 0.965840 -0.761029 1.438922 8 1 0 -0.044949 -1.145905 1.744852 9 1 0 1.692800 -1.130591 2.215585 10 6 0 0.965879 0.761052 1.438906 11 1 0 -0.044880 1.145989 1.744856 12 1 0 1.692886 1.130591 2.215536 13 1 0 1.211822 2.441311 0.030746 14 1 0 1.211772 -2.441343 0.030825 15 6 0 -0.292076 0.705046 -1.099834 16 1 0 0.066136 1.346937 -1.908157 17 6 0 -0.292092 -0.705067 -1.099822 18 1 0 0.066088 -1.346983 -1.908140 19 6 0 -1.425070 1.139829 -0.238441 20 6 0 -1.425110 -1.139805 -0.238433 21 8 0 -1.885980 -2.218756 0.097971 22 8 0 -1.885895 2.218800 0.097965 23 8 0 -2.077242 0.000026 0.273988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200790 0.8808588 0.6754162 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5600980386 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\xt810\Desktop\project\exo_3.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504198512433E-01 A.U. after 2 cycles Convg = 0.5148D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.71D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148966 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080714 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080716 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148966 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859924 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859924 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.151514 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892505 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897100 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151513 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892504 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897101 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861887 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861887 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205188 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829378 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205187 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829378 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677298 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677300 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263258 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263259 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264535 Mulliken atomic charges: 1 1 C -0.148966 2 C -0.080714 3 C -0.080716 4 C -0.148966 5 H 0.140076 6 H 0.140076 7 C -0.151514 8 H 0.107495 9 H 0.102900 10 C -0.151513 11 H 0.107496 12 H 0.102899 13 H 0.138113 14 H 0.138113 15 C -0.205188 16 H 0.170622 17 C -0.205187 18 H 0.170622 19 C 0.322702 20 C 0.322700 21 O -0.263258 22 O -0.263259 23 O -0.264535 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008890 2 C 0.057399 3 C 0.057397 4 C -0.008890 7 C 0.058881 10 C 0.058882 15 C -0.034566 17 C -0.034565 19 C 0.322702 20 C 0.322700 21 O -0.263258 22 O -0.263259 23 O -0.264535 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157087 2 C -0.119441 3 C -0.119443 4 C -0.157085 5 H 0.140652 6 H 0.140652 7 C -0.063177 8 H 0.057112 9 H 0.058142 10 C -0.063175 11 H 0.057113 12 H 0.058141 13 H 0.098365 14 H 0.098365 15 C -0.136070 16 H 0.094450 17 C -0.136061 18 H 0.094449 19 C 1.154992 20 C 1.154992 21 O -0.718155 22 O -0.718153 23 O -0.819597 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016435 2 C -0.021076 3 C -0.021078 4 C -0.016433 5 H 0.000000 6 H 0.000000 7 C 0.052077 8 H 0.000000 9 H 0.000000 10 C 0.052080 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.041620 16 H 0.000000 17 C -0.041613 18 H 0.000000 19 C 1.154992 20 C 1.154992 21 O -0.718155 22 O -0.718153 23 O -0.819597 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2720 Y= -0.0001 Z= -1.7788 Tot= 5.5640 N-N= 4.705600980386D+02 E-N=-8.432716798847D+02 KE=-4.715047510475D+01 Exact polarizability: 112.809 0.000 122.737 -7.070 0.000 70.265 Approx polarizability: 87.613 0.001 117.866 -8.108 0.000 51.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.1914 -1.3700 -1.2741 -0.0047 0.2352 1.0905 Low frequencies --- 2.1917 60.8551 123.8655 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.1914 60.8551 123.8655 Red. masses -- 7.0435 4.4894 7.1641 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.8975 0.5531 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 2 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 3 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 4 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 5 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 6 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 7 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 8 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 9 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 10 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 11 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 12 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 13 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 14 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 15 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 16 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 17 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 18 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 19 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 20 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 21 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 22 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 23 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 139.2112 167.4954 218.9208 Red. masses -- 8.3665 14.3971 4.4330 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1513 0.3659 0.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 2 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 4 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 5 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 6 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 7 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 8 1 0.24 0.01 0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 9 1 0.26 -0.01 0.02 -0.10 0.00 0.00 0.24 0.18 0.11 10 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 11 1 0.24 -0.01 0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 12 1 0.26 0.01 0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 13 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 14 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 15 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 16 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 17 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 18 1 0.04 0.01 0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 19 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 0.07 0.03 20 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 0.07 -0.03 21 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 22 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 23 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 234.7557 257.8242 359.4456 Red. masses -- 3.8325 1.9111 3.0030 Frc consts -- 0.1244 0.0748 0.2286 IR Inten -- 3.3480 0.1318 2.8089 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 2 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 3 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 4 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 5 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 6 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 7 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 8 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 9 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 10 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 11 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 0.20 0.00 0.24 12 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 13 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 14 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 15 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 16 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 17 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 18 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 19 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 20 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 21 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 22 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 23 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 10 11 12 A A A Frequencies -- 390.6286 446.5992 500.8193 Red. masses -- 11.0337 7.0441 2.1240 Frc consts -- 0.9920 0.8278 0.3139 IR Inten -- 19.5840 0.0298 0.0484 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.06 -0.04 0.00 -0.06 0.13 -0.02 0.13 2 6 -0.04 0.01 -0.05 0.10 -0.01 0.05 -0.08 0.03 -0.07 3 6 -0.04 -0.01 -0.05 -0.10 -0.01 -0.05 0.08 0.03 0.07 4 6 0.06 0.00 0.06 0.04 0.00 0.06 -0.13 -0.02 -0.13 5 1 0.15 0.00 0.13 -0.14 0.04 -0.18 0.42 -0.06 0.40 6 1 0.15 0.00 0.13 0.14 0.04 0.18 -0.42 -0.06 -0.40 7 6 0.03 0.00 -0.02 0.05 0.07 0.00 0.02 0.00 -0.02 8 1 0.06 -0.01 0.05 0.05 0.03 -0.05 0.08 -0.04 0.11 9 1 0.10 0.01 -0.08 0.04 0.14 0.04 0.17 0.01 -0.16 10 6 0.03 0.00 -0.02 -0.05 0.07 0.00 -0.02 0.00 0.02 11 1 0.06 0.01 0.05 -0.05 0.03 0.05 -0.08 -0.04 -0.11 12 1 0.10 -0.01 -0.08 -0.04 0.14 -0.04 -0.17 0.01 0.16 13 1 -0.12 -0.03 -0.10 -0.02 0.01 -0.05 0.10 0.03 0.08 14 1 -0.12 0.03 -0.10 0.02 0.01 0.05 -0.10 0.03 -0.08 15 6 -0.16 -0.02 0.10 0.21 0.02 0.29 0.00 0.01 0.04 16 1 -0.20 0.02 0.12 0.10 0.17 0.34 0.02 0.07 0.09 17 6 -0.16 0.02 0.10 -0.21 0.02 -0.29 0.00 0.01 -0.04 18 1 -0.20 -0.02 0.12 -0.10 0.17 -0.34 -0.02 0.07 -0.09 19 6 -0.13 -0.01 0.12 0.14 -0.07 0.26 0.01 -0.02 0.04 20 6 -0.13 0.01 0.12 -0.14 -0.07 -0.26 -0.01 -0.02 -0.04 21 8 0.31 -0.28 -0.25 -0.02 0.01 0.15 -0.02 0.01 0.03 22 8 0.31 0.28 -0.25 0.02 0.01 -0.15 0.02 0.01 -0.03 23 8 -0.24 0.00 0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 554.9220 581.9265 601.5123 Red. masses -- 6.2301 5.5740 5.5634 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4599 0.4703 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 -0.12 0.18 0.16 0.14 0.02 -0.16 2 6 0.01 0.00 -0.03 -0.10 0.07 0.12 0.03 0.31 0.04 3 6 -0.01 0.00 0.03 0.10 0.07 -0.12 0.03 -0.31 0.04 4 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 0.14 -0.02 -0.16 5 1 0.15 0.00 0.08 -0.19 0.03 0.21 -0.03 -0.19 -0.13 6 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 -0.03 0.19 -0.13 7 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 8 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 9 1 0.05 0.05 -0.07 0.01 -0.14 0.19 -0.22 -0.13 0.24 10 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 -0.05 -0.03 0.18 11 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 12 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 -0.22 0.13 0.24 13 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 14 1 0.01 -0.01 0.02 0.01 0.07 -0.10 0.03 0.30 0.06 15 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 -0.04 0.01 -0.04 16 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 -0.03 0.00 -0.04 17 6 -0.19 -0.14 0.01 -0.06 -0.01 -0.02 -0.04 -0.01 -0.04 18 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 -0.03 0.00 -0.04 19 6 0.23 0.13 -0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 20 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 21 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 0.02 -0.01 0.02 22 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 0.02 0.01 0.02 23 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.07 16 17 18 A A A Frequencies -- 674.2419 698.0958 734.5365 Red. masses -- 6.7830 12.1762 6.0656 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2669 0.8738 4.8199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 0.02 -0.13 0.02 -0.01 -0.02 0.00 -0.04 0.00 -0.02 3 6 0.02 0.13 0.02 -0.01 0.02 0.00 0.04 0.00 0.02 4 6 -0.05 -0.01 0.03 -0.01 0.00 0.00 0.01 0.00 0.01 5 1 0.07 0.06 0.07 -0.02 0.01 -0.01 -0.03 0.00 -0.03 6 1 0.07 -0.06 0.07 -0.02 -0.01 -0.01 0.03 0.00 0.03 7 6 0.06 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 8 1 -0.02 0.09 -0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 9 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 10 6 0.06 0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 11 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 12 1 -0.05 0.02 0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 13 1 0.23 0.17 0.13 -0.01 0.02 0.01 -0.12 -0.04 -0.10 14 1 0.23 -0.17 0.13 -0.01 -0.02 0.01 0.12 -0.04 0.10 15 6 0.05 0.03 0.09 0.11 -0.03 -0.05 -0.23 -0.20 -0.07 16 1 0.29 -0.08 0.12 -0.01 0.25 0.13 -0.42 -0.22 -0.16 17 6 0.05 -0.03 0.09 0.11 0.03 -0.05 0.23 -0.20 0.07 18 1 0.29 0.08 0.12 -0.01 -0.25 0.13 0.42 -0.22 0.16 19 6 -0.27 0.03 -0.33 -0.05 -0.39 -0.04 0.09 0.06 0.30 20 6 -0.27 -0.03 -0.33 -0.05 0.39 -0.04 -0.09 0.06 -0.30 21 8 0.05 -0.05 0.08 0.13 0.37 -0.07 0.09 0.11 0.02 22 8 0.05 0.05 0.08 0.13 -0.37 -0.07 -0.09 0.11 -0.02 23 8 0.13 0.00 0.16 -0.31 0.00 0.27 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 771.5540 802.3397 819.7702 Red. masses -- 5.8259 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5752 72.0881 0.3783 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 2 6 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 3 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 4 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 5 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.03 -0.04 6 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.02 -0.04 7 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 8 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 9 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.32 0.26 -0.24 10 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 11 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 12 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 13 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 14 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 15 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 16 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 17 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 18 1 0.24 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 19 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 20 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 21 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 877.5820 891.9290 971.0799 Red. masses -- 1.5090 1.1532 1.4852 Frc consts -- 0.6847 0.5405 0.8252 IR Inten -- 1.2851 13.6393 1.0184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 2 6 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 3 6 0.03 -0.08 0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 4 6 0.08 0.04 -0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 5 1 0.05 0.01 0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 6 1 -0.05 0.01 -0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 7 6 -0.03 0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 0.07 8 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 9 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 10 6 0.03 0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 11 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 12 1 -0.14 0.03 0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 13 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 14 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 15 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 16 1 0.02 0.07 0.02 0.38 0.09 0.28 0.41 0.16 0.32 17 6 0.00 0.04 0.02 0.00 0.02 0.01 0.06 -0.01 0.02 18 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 19 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 20 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 21 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 976.7590 984.8493 996.8588 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2027 IR Inten -- 0.0541 2.7327 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 2 6 -0.07 0.04 -0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 3 6 -0.07 -0.04 -0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 4 6 0.02 0.00 0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 5 1 -0.20 0.00 -0.13 0.41 -0.04 0.39 -0.02 -0.11 -0.11 6 1 -0.20 0.00 -0.14 -0.41 -0.04 -0.39 0.02 -0.11 0.11 7 6 0.03 0.03 -0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 8 1 -0.04 0.17 -0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 9 1 -0.03 -0.15 -0.06 -0.03 -0.01 0.04 0.08 -0.14 -0.13 10 6 0.03 -0.03 -0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 11 1 -0.04 -0.17 -0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 12 1 -0.03 0.15 -0.06 0.03 -0.01 -0.04 -0.08 -0.14 0.13 13 1 0.37 0.05 0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 14 1 0.37 -0.05 0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 15 6 -0.01 0.00 -0.03 0.04 0.00 0.01 0.05 0.01 0.04 16 1 0.26 0.17 0.23 -0.24 -0.13 -0.22 -0.29 -0.11 -0.22 17 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 18 1 0.26 -0.17 0.23 0.24 -0.13 0.22 0.29 -0.11 0.22 19 6 0.01 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 20 6 0.01 0.00 0.02 0.02 0.00 0.00 0.01 0.00 0.01 21 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1407 1063.8548 1068.9957 Red. masses -- 1.6383 2.0732 2.1180 Frc consts -- 1.0828 1.3825 1.4260 IR Inten -- 0.0562 1.9136 19.0278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 0.02 2 6 -0.06 0.03 -0.03 0.01 0.06 0.07 -0.01 0.02 0.00 3 6 0.06 0.03 0.03 0.01 -0.06 0.07 0.01 0.02 0.00 4 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 -0.02 5 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 -0.08 -0.08 0.02 6 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 0.08 -0.08 -0.02 7 6 0.13 0.00 -0.02 0.03 0.14 -0.12 0.03 0.00 -0.02 8 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 0.01 -0.07 -0.14 9 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 -0.03 -0.03 0.02 10 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 -0.03 0.00 0.02 11 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 -0.01 -0.07 0.14 12 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 0.03 -0.03 -0.02 13 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 -0.06 0.00 -0.06 14 1 0.17 -0.03 0.17 -0.30 0.08 0.41 0.06 0.00 0.06 15 6 0.00 0.00 0.04 -0.01 -0.01 0.03 0.08 0.03 -0.08 16 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 0.46 -0.38 -0.23 17 6 0.00 0.00 -0.04 -0.01 0.01 0.03 -0.08 0.03 0.08 18 1 0.22 0.03 0.04 -0.12 0.17 -0.15 -0.46 -0.38 0.23 19 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.03 0.03 0.05 20 6 0.00 0.00 0.02 0.00 0.01 -0.01 0.03 0.03 -0.05 21 8 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 0.07 0.00 22 8 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.07 0.00 23 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 -0.18 0.00 31 32 33 A A A Frequencies -- 1095.9796 1099.5844 1101.8420 Red. masses -- 1.1733 5.1408 1.6994 Frc consts -- 0.8304 3.6622 1.2156 IR Inten -- 3.2113 2.8600 9.3828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 2 6 0.01 -0.01 0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 3 6 0.01 0.01 0.02 0.01 0.02 0.02 0.06 -0.08 0.08 4 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 5 1 0.01 0.00 0.01 0.01 -0.03 0.02 0.15 0.36 -0.20 6 1 0.01 0.00 0.01 0.01 0.03 0.02 -0.15 0.36 0.20 7 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.02 0.01 0.10 8 1 0.02 -0.03 -0.03 0.01 0.00 -0.01 -0.07 0.26 0.12 9 1 -0.01 0.11 0.04 0.00 0.10 0.04 -0.12 0.17 0.27 10 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 11 1 0.02 0.03 -0.03 0.01 0.00 -0.01 0.07 0.26 -0.12 12 1 -0.01 -0.11 0.04 0.00 -0.10 0.04 0.12 0.17 -0.27 13 1 -0.13 -0.01 0.04 -0.15 0.00 0.09 -0.15 -0.11 0.02 14 1 -0.13 0.01 0.04 -0.15 0.00 0.09 0.15 -0.11 -0.02 15 6 0.05 0.03 -0.03 0.23 0.01 -0.20 0.04 0.02 0.01 16 1 -0.32 0.56 0.22 0.36 -0.22 -0.33 -0.11 -0.09 -0.14 17 6 0.05 -0.03 -0.03 0.23 -0.01 -0.20 -0.04 0.02 -0.01 18 1 -0.32 -0.56 0.22 0.36 0.22 -0.33 0.11 -0.09 0.14 19 6 -0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 20 6 -0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 21 8 -0.01 -0.03 0.01 -0.06 -0.13 0.04 0.00 0.01 0.00 22 8 -0.01 0.03 0.01 -0.06 0.13 0.04 0.00 0.01 0.00 23 8 0.02 0.00 -0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 34 35 36 A A A Frequencies -- 1160.6174 1167.5004 1182.3582 Red. masses -- 1.1602 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3473 3.2303 0.6744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 2 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 3 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 4 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 5 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 6 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 7 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 8 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 0.02 -0.08 0.01 9 1 -0.09 0.39 0.29 -0.01 0.51 0.17 -0.05 0.10 0.12 10 6 0.05 0.00 -0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 11 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 0.02 0.08 0.01 12 1 -0.09 -0.38 0.29 0.02 0.51 -0.17 -0.05 -0.10 0.12 13 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 -0.20 0.05 0.38 14 1 0.12 0.02 -0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 15 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 16 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 1 0.09 0.03 0.01 0.02 0.00 0.01 0.08 0.03 0.02 19 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1198.7015 1203.0926 1208.2695 Red. masses -- 1.4774 1.5012 2.0276 Frc consts -- 1.2507 1.2803 1.7441 IR Inten -- 92.0226 0.8586 162.7279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.07 0.05 0.04 0.00 -0.01 -0.01 2 6 0.01 0.01 -0.02 0.03 0.09 0.02 0.02 0.01 -0.01 3 6 -0.01 0.01 0.02 0.03 -0.09 0.02 -0.02 0.01 0.01 4 6 0.00 -0.02 0.01 -0.07 -0.05 0.04 0.00 -0.01 0.01 5 1 -0.11 -0.27 0.09 0.21 0.55 -0.10 -0.10 -0.26 0.09 6 1 0.11 -0.27 -0.09 0.21 -0.55 -0.10 0.10 -0.26 -0.09 7 6 0.01 0.01 0.01 0.00 0.04 -0.03 0.01 0.01 0.01 8 1 -0.03 0.18 0.06 -0.01 0.06 -0.04 -0.04 0.19 0.07 9 1 -0.01 0.04 0.04 0.07 -0.10 -0.15 0.01 -0.02 -0.01 10 6 -0.01 0.01 -0.01 0.00 -0.04 -0.03 -0.01 0.01 -0.01 11 1 0.03 0.18 -0.06 -0.01 -0.06 -0.04 0.04 0.19 -0.07 12 1 0.01 0.04 -0.04 0.07 0.10 -0.15 -0.01 -0.02 0.01 13 1 -0.31 0.01 0.47 0.11 -0.10 -0.22 -0.25 0.01 0.42 14 1 0.31 0.01 -0.47 0.11 0.10 -0.22 0.25 0.01 -0.42 15 6 0.01 0.02 -0.02 0.02 -0.01 0.00 -0.01 -0.03 0.02 16 1 0.11 -0.12 -0.08 -0.07 0.01 -0.03 -0.21 0.21 0.11 17 6 -0.01 0.02 0.02 0.02 0.01 0.00 0.01 -0.03 -0.02 18 1 -0.11 -0.12 0.08 -0.07 -0.01 -0.03 0.21 0.21 -0.11 19 6 -0.05 -0.07 0.05 0.00 0.00 0.00 0.08 0.10 -0.07 20 6 0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 0.10 0.07 21 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 22 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 23 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 -0.18 0.00 40 41 42 A A A Frequencies -- 1242.7576 1303.9923 1335.8898 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2019 0.0541 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 2 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 3 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 4 6 0.02 -0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 5 1 0.03 0.04 -0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 6 1 0.03 -0.04 -0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 7 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 8 1 -0.06 0.40 0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 9 1 -0.07 0.36 0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 10 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 11 1 -0.06 -0.40 0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 12 1 -0.07 -0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 13 1 0.12 0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 0.31 14 1 0.12 -0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 15 6 -0.01 0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 16 1 0.05 0.00 0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 17 6 -0.01 -0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 18 1 0.05 0.00 0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 19 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5414 1401.5373 1409.4228 Red. masses -- 8.1496 1.1166 3.5018 Frc consts -- 9.2978 1.2923 4.0985 IR Inten -- 220.4164 5.3836 1.5327 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 2 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 3 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 4 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 5 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 6 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 7 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 8 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 9 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.07 -0.19 -0.19 10 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 11 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 12 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.07 0.19 -0.19 13 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 14 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 15 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 17 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 19 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1934 1442.3974 1470.7273 Red. masses -- 1.1212 2.2877 6.0532 Frc consts -- 1.3230 2.8043 7.7144 IR Inten -- 3.2341 2.8758 95.6537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.03 0.05 -0.02 0.07 0.15 -0.06 2 6 0.00 0.01 0.00 0.02 -0.08 -0.08 -0.02 -0.06 0.18 3 6 0.00 -0.01 0.00 -0.02 -0.08 0.08 -0.02 0.06 0.18 4 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 5 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 6 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 7 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 8 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 9 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 10 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 -0.01 -0.06 11 1 0.23 0.24 0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 12 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 13 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 -0.13 0.01 -0.11 14 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 -0.13 -0.01 -0.11 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 16 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 18 1 -0.02 -0.01 0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 19 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 20 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 23 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.1327 1665.6937 1691.7632 Red. masses -- 4.5785 9.5868 8.3909 Frc consts -- 6.4320 15.6716 14.1494 IR Inten -- 1.9076 14.3385 17.1336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.23 0.08 0.14 0.44 -0.12 -0.25 -0.19 0.23 2 6 0.17 0.01 -0.22 -0.11 -0.12 0.16 0.26 0.13 -0.31 3 6 0.17 -0.01 -0.22 -0.11 0.12 0.16 -0.26 0.13 0.31 4 6 -0.09 -0.23 0.08 0.14 -0.44 -0.12 0.25 -0.19 -0.23 5 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 0.02 0.31 0.03 6 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 -0.02 0.31 -0.03 7 6 -0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 0.01 0.08 8 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 0.01 0.05 0.15 9 1 0.00 0.08 0.05 0.04 -0.08 -0.08 -0.03 0.01 0.04 10 6 -0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 0.01 -0.08 11 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 -0.01 0.05 -0.15 12 1 0.00 -0.08 0.05 0.04 0.08 -0.08 0.03 0.01 -0.04 13 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 0.04 0.15 -0.13 14 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 -0.04 0.15 0.13 15 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 -0.01 0.00 -0.01 16 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 -0.01 0.00 0.00 17 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 0.01 0.00 0.01 18 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6484 2176.0260 2980.7302 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3472 202.3305 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 8 1 -0.01 0.00 0.01 0.01 -0.01 0.00 0.40 0.16 -0.14 9 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 -0.18 0.38 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 11 1 0.01 0.00 -0.01 0.01 0.01 0.00 -0.40 0.16 0.14 12 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 -0.18 -0.38 13 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 14 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 15 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 16 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 18 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 19 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 20 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 21 8 -0.15 -0.34 0.11 0.14 0.31 -0.10 0.00 0.00 0.00 22 8 0.15 -0.34 -0.11 0.14 -0.31 -0.10 0.00 0.00 0.00 23 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4049 3071.9419 3073.1787 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0987 11.7113 4.7067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 8 1 0.38 0.16 -0.14 0.50 0.18 -0.14 0.49 0.18 -0.13 9 1 0.34 -0.19 0.39 -0.30 0.13 -0.30 -0.31 0.14 -0.31 10 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 11 1 0.38 -0.16 -0.14 0.50 -0.18 -0.14 -0.49 0.18 0.13 12 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 0.31 0.14 0.31 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2097 3166.3770 3186.6594 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6923 4.6764 32.5321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 -0.03 -0.04 2 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 3 6 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.03 -0.03 0.04 5 1 0.06 -0.06 -0.07 -0.08 0.08 0.10 -0.39 0.35 0.46 6 1 -0.06 -0.06 0.07 -0.08 -0.08 0.10 0.39 0.35 -0.46 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.10 0.68 -0.07 -0.10 0.68 -0.07 -0.02 0.11 -0.01 14 1 0.10 0.69 0.07 -0.10 -0.68 -0.07 0.02 0.11 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8597 3224.5037 3230.5996 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2435 46.3274 82.8252 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 6 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 14 1 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 16 1 0.01 0.02 -0.02 -0.24 -0.41 0.52 -0.23 -0.41 0.52 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 18 1 0.01 -0.02 -0.02 0.24 -0.41 -0.52 -0.23 0.41 0.52 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.200262048.842892672.04323 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88086 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.3 (Joules/Mol) 116.27780 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.21 200.29 240.99 314.98 (Kelvin) 337.76 370.95 517.16 562.03 642.56 720.57 798.41 837.26 865.44 970.08 1004.40 1056.83 1110.09 1154.39 1179.46 1262.64 1283.29 1397.17 1405.34 1416.98 1434.26 1523.87 1530.65 1538.04 1576.87 1582.05 1585.30 1669.87 1679.77 1701.15 1724.66 1730.98 1738.43 1788.05 1876.15 1922.05 2002.12 2016.50 2027.84 2036.15 2075.29 2116.05 2221.66 2396.56 2434.07 3019.48 3130.81 4288.60 4321.22 4419.83 4421.61 4554.03 4555.70 4584.89 4599.56 4639.34 4648.11 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165123D-68 -68.782191 -158.376848 Total V=0 0.281789D+17 16.449924 37.877350 Vib (Bot) 0.173563D-82 -82.760543 -190.563192 Vib (Bot) 1 0.339301D+01 0.530586 1.221718 Vib (Bot) 2 0.164834D+01 0.217046 0.499766 Vib (Bot) 3 0.146094D+01 0.164632 0.379079 Vib (Bot) 4 0.120415D+01 0.080680 0.185774 Vib (Bot) 5 0.903948D+00 -0.043856 -0.100983 Vib (Bot) 6 0.837232D+00 -0.077154 -0.177654 Vib (Bot) 7 0.754153D+00 -0.122541 -0.282160 Vib (Bot) 8 0.510114D+00 -0.292333 -0.673121 Vib (Bot) 9 0.459389D+00 -0.337820 -0.777859 Vib (Bot) 10 0.385043D+00 -0.414491 -0.954402 Vib (Bot) 11 0.327930D+00 -0.484219 -1.114956 Vib (Bot) 12 0.281463D+00 -0.550578 -1.267753 Vib (Bot) 13 0.261353D+00 -0.582773 -1.341885 Vib (Bot) 14 0.247854D+00 -0.605803 -1.394914 Vib (V=0) 0.296191D+03 2.471572 5.691005 Vib (V=0) 1 0.392966D+01 0.594355 1.368552 Vib (V=0) 2 0.222250D+01 0.346842 0.798633 Vib (V=0) 3 0.204413D+01 0.310509 0.714973 Vib (V=0) 4 0.180383D+01 0.256196 0.589913 Vib (V=0) 5 0.153302D+01 0.185547 0.427237 Vib (V=0) 6 0.147517D+01 0.168842 0.388774 Vib (V=0) 7 0.140485D+01 0.147629 0.339928 Vib (V=0) 8 0.121429D+01 0.084324 0.194163 Vib (V=0) 9 0.117900D+01 0.071513 0.164665 Vib (V=0) 10 0.113108D+01 0.053492 0.123170 Vib (V=0) 11 0.109794D+01 0.040581 0.093440 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106419D+01 0.027017 0.062210 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101868D+07 6.008036 13.834014 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001766 -0.000000487 -0.000002185 2 6 -0.000002344 -0.000000307 0.000002783 3 6 -0.000000135 0.000001807 -0.000000408 4 6 -0.000000071 -0.000002698 0.000000949 5 1 0.000000066 0.000000095 -0.000000152 6 1 -0.000000539 0.000000366 -0.000000172 7 6 0.000000769 0.000000927 -0.000000443 8 1 0.000000281 -0.000000325 0.000000299 9 1 -0.000000168 0.000000210 0.000000267 10 6 0.000000304 -0.000000591 -0.000000691 11 1 0.000000414 -0.000000312 0.000000257 12 1 0.000000296 0.000000078 -0.000000195 13 1 0.000000212 0.000000278 0.000000372 14 1 0.000000392 0.000000069 0.000000673 15 6 -0.000000437 -0.000001445 -0.000002185 16 1 0.000000731 0.000000206 0.000000160 17 6 0.000002048 0.000002533 0.000000850 18 1 -0.000000890 0.000000220 -0.000000417 19 6 -0.000000698 0.000000764 0.000000796 20 6 -0.000001430 -0.000000433 -0.000000127 21 8 0.000000022 -0.000000689 -0.000000951 22 8 -0.000000240 0.000000180 0.000000463 23 8 -0.000000348 -0.000000444 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002783 RMS 0.000000962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002389 RMS 0.000000516 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06892 0.00192 0.00419 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11084 0.11591 0.12007 Eigenvalues --- 0.13308 0.14381 0.16820 0.17316 0.25814 Eigenvalues --- 0.30816 0.31428 0.31613 0.32106 0.33624 Eigenvalues --- 0.34301 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37293 0.38078 0.38878 0.39481 0.40226 Eigenvalues --- 0.40625 0.43480 0.50259 0.53255 0.60944 Eigenvalues --- 0.67506 1.17544 1.18484 Eigenvectors required to have negative eigenvalues: R6 R10 R18 D67 D69 1 0.56835 0.56834 -0.14907 -0.13628 0.13627 R1 R7 R2 D29 D1 1 -0.13099 -0.13099 0.12990 -0.11395 0.11395 Angle between quadratic step and forces= 72.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R2 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 4.10147 0.00000 0.00000 -0.00001 -0.00001 4.10145 R7 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R8 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 4.10145 0.00000 0.00000 0.00000 0.00000 4.10145 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R15 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R18 2.66473 0.00000 0.00000 0.00000 0.00000 2.66472 R19 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.81228 0.00000 0.00000 0.00000 0.00000 2.81227 R22 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R23 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 A1 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A2 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A4 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A5 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A6 1.61852 0.00000 0.00000 0.00001 0.00001 1.61852 A7 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A8 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A9 1.70264 0.00000 0.00000 -0.00001 -0.00001 1.70263 A10 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A11 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A12 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A13 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A14 1.74185 0.00000 0.00000 -0.00001 -0.00001 1.74184 A15 1.70263 0.00000 0.00000 0.00000 0.00000 1.70263 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A18 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A19 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A20 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A21 1.98126 0.00000 0.00000 0.00000 0.00000 1.98125 A22 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A23 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A24 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A25 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A26 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A27 1.87299 0.00000 0.00000 0.00000 0.00000 1.87300 A28 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A29 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A30 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A31 1.56422 0.00000 0.00000 0.00001 0.00001 1.56423 A32 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A33 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A34 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A35 2.10156 0.00000 0.00000 -0.00001 -0.00001 2.10155 A36 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A37 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A38 1.56424 0.00000 0.00000 -0.00001 -0.00001 1.56423 A39 1.73817 0.00000 0.00000 -0.00001 -0.00001 1.73816 A40 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A41 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A42 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A43 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A44 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A45 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A46 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A47 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A48 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A49 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -0.59968 0.00000 0.00000 0.00000 0.00000 -0.59968 D2 2.94905 0.00000 0.00000 -0.00001 -0.00001 2.94904 D3 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D4 2.71105 0.00000 0.00000 0.00000 0.00000 2.71104 D5 -0.02341 0.00000 0.00000 -0.00001 -0.00001 -0.02342 D6 -1.77604 0.00000 0.00000 0.00000 0.00000 -1.77605 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.97310 0.00000 0.00000 -0.00002 -0.00002 -2.97312 D9 2.97312 0.00000 0.00000 0.00000 0.00000 2.97312 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 2.73728 0.00000 0.00000 0.00002 0.00002 2.73730 D12 -1.53277 0.00000 0.00000 0.00002 0.00002 -1.53274 D13 0.57383 0.00000 0.00000 0.00002 0.00002 0.57385 D14 -0.79326 0.00000 0.00000 0.00002 0.00002 -0.79324 D15 1.21988 0.00000 0.00000 0.00003 0.00003 1.21990 D16 -2.95671 0.00000 0.00000 0.00003 0.00003 -2.95669 D17 1.01164 0.00000 0.00000 0.00001 0.00001 1.01165 D18 3.02478 0.00000 0.00000 0.00002 0.00002 3.02479 D19 -1.15181 0.00000 0.00000 0.00001 0.00001 -1.15180 D20 -1.03616 0.00000 0.00000 0.00001 0.00001 -1.03615 D21 1.19547 0.00000 0.00000 0.00000 0.00000 1.19547 D22 -2.97911 0.00000 0.00000 0.00000 0.00000 -2.97911 D23 1.07161 0.00000 0.00000 0.00001 0.00001 1.07162 D24 -2.97995 0.00000 0.00000 0.00001 0.00001 -2.97995 D25 -0.87134 0.00000 0.00000 0.00001 0.00001 -0.87134 D26 3.13098 0.00000 0.00000 0.00001 0.00001 3.13099 D27 -0.92058 0.00000 0.00000 0.00000 0.00000 -0.92058 D28 1.18803 0.00000 0.00000 0.00000 0.00000 1.18804 D29 0.59969 0.00000 0.00000 -0.00001 -0.00001 0.59968 D30 -2.71105 0.00000 0.00000 0.00001 0.00001 -2.71104 D31 -2.94904 0.00000 0.00000 0.00000 0.00000 -2.94904 D32 0.02340 0.00000 0.00000 0.00002 0.00002 0.02342 D33 -1.19642 0.00000 0.00000 0.00000 0.00000 -1.19642 D34 1.77602 0.00000 0.00000 0.00002 0.00002 1.77605 D35 -0.57388 0.00000 0.00000 0.00003 0.00003 -0.57385 D36 -2.73733 0.00000 0.00000 0.00003 0.00003 -2.73730 D37 1.53271 0.00000 0.00000 0.00003 0.00003 1.53274 D38 2.95667 0.00000 0.00000 0.00002 0.00002 2.95669 D39 0.79322 0.00000 0.00000 0.00002 0.00002 0.79324 D40 -1.21992 0.00000 0.00000 0.00002 0.00002 -1.21990 D41 1.15178 0.00000 0.00000 0.00002 0.00002 1.15180 D42 -1.01167 0.00000 0.00000 0.00002 0.00002 -1.01165 D43 -3.02482 0.00000 0.00000 0.00003 0.00003 -3.02479 D44 -1.19547 0.00000 0.00000 0.00000 0.00000 -1.19547 D45 1.03615 0.00000 0.00000 0.00000 0.00000 1.03615 D46 2.97910 0.00000 0.00000 0.00000 0.00000 2.97911 D47 2.97995 0.00000 0.00000 -0.00001 -0.00001 2.97995 D48 -1.07162 0.00000 0.00000 0.00000 0.00000 -1.07162 D49 0.87134 0.00000 0.00000 0.00000 0.00000 0.87134 D50 0.92058 0.00000 0.00000 0.00000 0.00000 0.92058 D51 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D52 -1.18804 0.00000 0.00000 0.00000 0.00000 -1.18804 D53 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D54 2.16557 0.00000 0.00000 -0.00003 -0.00003 2.16554 D55 -2.08835 0.00000 0.00000 -0.00003 -0.00003 -2.08838 D56 -2.16551 0.00000 0.00000 -0.00002 -0.00002 -2.16554 D57 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D58 2.02930 0.00000 0.00000 -0.00003 -0.00003 2.02927 D59 2.08841 0.00000 0.00000 -0.00003 -0.00003 2.08838 D60 -2.02923 0.00000 0.00000 -0.00003 -0.00003 -2.02927 D61 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D62 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D63 -1.79216 0.00000 0.00000 0.00001 0.00001 -1.79216 D64 1.85307 0.00000 0.00000 -0.00001 -0.00001 1.85306 D65 1.79215 0.00000 0.00000 0.00001 0.00001 1.79216 D66 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D67 -2.63797 0.00000 0.00000 0.00000 0.00000 -2.63797 D68 -1.85305 0.00000 0.00000 -0.00001 -0.00001 -1.85306 D69 2.63796 0.00000 0.00000 0.00001 0.00001 2.63797 D70 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D71 1.20526 0.00000 0.00000 0.00001 0.00001 1.20527 D72 -1.93925 0.00000 0.00000 0.00001 0.00001 -1.93924 D73 -0.45709 0.00000 0.00000 0.00000 0.00000 -0.45709 D74 2.68159 0.00000 0.00000 0.00000 0.00000 2.68159 D75 -3.12876 0.00000 0.00000 0.00001 0.00001 -3.12875 D76 0.00992 0.00000 0.00000 0.00001 0.00001 0.00992 D77 -1.20529 0.00000 0.00000 0.00002 0.00002 -1.20527 D78 1.93923 0.00000 0.00000 0.00001 0.00001 1.93924 D79 3.12873 0.00000 0.00000 0.00002 0.00002 3.12875 D80 -0.00994 0.00000 0.00000 0.00001 0.00001 -0.00992 D81 0.45709 0.00000 0.00000 0.00000 0.00000 0.45709 D82 -2.68158 0.00000 0.00000 0.00000 0.00000 -2.68159 D83 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01613 D84 3.12316 0.00000 0.00000 0.00000 0.00000 3.12316 D85 0.01614 0.00000 0.00000 -0.00001 -0.00001 0.01613 D86 -3.12315 0.00000 0.00000 -0.00001 -0.00001 -3.12316 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-1.459715D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,7) 1.4898 -DE/DX = 0.0 ! ! R5 R(2,14) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1704 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4898 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1022 -DE/DX = 0.0 ! ! R10 R(3,15) 2.1704 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(7,8) 1.124 -DE/DX = 0.0 ! ! R13 R(7,9) 1.1262 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5221 -DE/DX = 0.0 ! ! R15 R(10,11) 1.124 -DE/DX = 0.0 ! ! R16 R(10,12) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4101 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4882 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4882 -DE/DX = 0.0 ! ! R22 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R23 R(19,23) 1.4096 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2205 -DE/DX = 0.0 ! ! R25 R(20,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1164 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7678 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3948 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.6946 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.4823 -DE/DX = 0.0 ! ! A6 A(1,2,17) 92.7342 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.8572 -DE/DX = 0.0 ! ! A8 A(7,2,17) 99.8 -DE/DX = 0.0 ! ! A9 A(14,2,17) 97.5544 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.6945 -DE/DX = 0.0 ! ! A11 A(4,3,13) 120.4824 -DE/DX = 0.0 ! ! A12 A(4,3,15) 92.7345 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.8573 -DE/DX = 0.0 ! ! A14 A(10,3,15) 99.8006 -DE/DX = 0.0 ! ! A15 A(13,3,15) 97.5537 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1163 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3947 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7679 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.2461 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.3148 -DE/DX = 0.0 ! ! A21 A(2,7,10) 113.5176 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.2852 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.0254 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.1565 -DE/DX = 0.0 ! ! A25 A(3,10,7) 113.5174 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.2462 -DE/DX = 0.0 ! ! A27 A(3,10,12) 107.3146 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.0256 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.1564 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.2856 -DE/DX = 0.0 ! ! A31 A(3,15,16) 89.623 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.439 -DE/DX = 0.0 ! ! A33 A(3,15,19) 99.5891 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.9806 -DE/DX = 0.0 ! ! A35 A(16,15,19) 120.4106 -DE/DX = 0.0 ! ! A36 A(17,15,19) 106.9863 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.4388 -DE/DX = 0.0 ! ! A38 A(2,17,18) 89.6243 -DE/DX = 0.0 ! ! A39 A(2,17,20) 99.5895 -DE/DX = 0.0 ! ! A40 A(15,17,18) 125.9808 -DE/DX = 0.0 ! ! A41 A(15,17,20) 106.986 -DE/DX = 0.0 ! ! A42 A(18,17,20) 120.4099 -DE/DX = 0.0 ! ! A43 A(15,19,22) 134.8498 -DE/DX = 0.0 ! ! A44 A(15,19,23) 109.051 -DE/DX = 0.0 ! ! A45 A(22,19,23) 116.0991 -DE/DX = 0.0 ! ! A46 A(17,20,21) 134.8497 -DE/DX = 0.0 ! ! A47 A(17,20,23) 109.051 -DE/DX = 0.0 ! ! A48 A(21,20,23) 116.0991 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.9171 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -34.3589 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 168.9683 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 68.5498 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 155.3316 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -1.3412 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -101.7597 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -170.3461 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 170.3471 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.8345 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -87.821 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 32.878 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -45.4507 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 69.8938 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -169.4072 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 57.9624 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 173.3069 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -65.994 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -59.3675 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 68.4952 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) -170.6904 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 61.3986 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -170.7387 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) -49.9243 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) 179.392 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -52.7452 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) 68.0692 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 34.3597 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -155.3317 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -168.9677 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 1.3408 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -68.5499 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 101.7587 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -32.8806 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.8372 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 87.818 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 169.4048 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 45.4482 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -69.8965 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 65.9921 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -57.9644 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -173.3092 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -68.4952 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 59.3669 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) 170.69 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 170.7387 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -61.3992 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) 49.9238 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 52.7453 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) -179.3927 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) -68.0696 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0016 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.078 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -119.6534 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.0748 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0016 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 116.2701 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 119.6571 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -116.2665 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.002 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0005 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -102.6834 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) 106.1731 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 102.6826 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0012 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -151.1448 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) -106.1719 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 151.1442 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0007 -DE/DX = 0.0 ! ! D71 D(3,15,19,22) 69.0562 -DE/DX = 0.0 ! ! D72 D(3,15,19,23) -111.111 -DE/DX = 0.0 ! ! D73 D(16,15,19,22) -26.1892 -DE/DX = 0.0 ! ! D74 D(16,15,19,23) 153.6436 -DE/DX = 0.0 ! ! D75 D(17,15,19,22) -179.2647 -DE/DX = 0.0 ! ! D76 D(17,15,19,23) 0.5681 -DE/DX = 0.0 ! ! D77 D(2,17,20,21) -69.0579 -DE/DX = 0.0 ! ! D78 D(2,17,20,23) 111.1096 -DE/DX = 0.0 ! ! D79 D(15,17,20,21) 179.2632 -DE/DX = 0.0 ! ! D80 D(15,17,20,23) -0.5693 -DE/DX = 0.0 ! ! D81 D(18,17,20,21) 26.1891 -DE/DX = 0.0 ! ! D82 D(18,17,20,23) -153.6433 -DE/DX = 0.0 ! ! D83 D(15,19,23,20) -0.9242 -DE/DX = 0.0 ! ! D84 D(22,19,23,20) 178.9438 -DE/DX = 0.0 ! ! D85 D(17,20,23,19) 0.9246 -DE/DX = 0.0 ! ! 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