Entering Link 1 = C:\G09W\l1.exe PID= 5008. 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. 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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 05-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\2nd diels alder\TS 1_opt_berny_SE_AM1.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; -------------------- TS1_opt_SE_AM1_Berny -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.41738 -0.85275 1.18844 C -0.28387 -0.4913 -0.20706 C -1.34643 -0.06944 -0.90992 C -2.70598 0.05838 -0.33477 C -2.84634 -0.32163 1.13196 C -1.6064 -0.77991 1.80634 O 1.00792 2.30499 1.57232 C -0.86486 1.72747 0.26448 C -1.14097 1.35689 1.52956 C 0.50272 2.33712 0.25675 O 1.21961 2.82228 -0.59818 C 0.02588 1.70921 2.3894 O 0.28718 1.59445 3.5721 H -1.29733 2.70371 0.33382 H -0.82092 0.33784 1.46628 H -3.02022 1.07507 -0.44653 H -3.36743 -0.5611 -0.90366 H -3.2176 0.53045 1.66207 H -3.57284 -1.10381 1.20466 H -1.19244 0.23876 -1.92294 H 0.6719 -0.56123 -0.683 H 0.44237 -1.18194 1.73375 H -1.66261 -1.06368 2.83649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4477 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.342 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.2874 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.342 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4817 calculate D2E/DX2 analytically ! ! R8 R(3,8) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,20) 1.07 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5216 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.07 calculate D2E/DX2 analytically ! ! R12 R(4,17) 1.07 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.484 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.07 calculate D2E/DX2 analytically ! ! R15 R(5,19) 1.07 calculate D2E/DX2 analytically ! ! R16 R(6,9) 2.2043 calculate D2E/DX2 analytically ! ! R17 R(6,15) 1.4078 calculate D2E/DX2 analytically ! ! R18 R(6,23) 1.07 calculate D2E/DX2 analytically ! ! R19 R(7,10) 1.4096 calculate D2E/DX2 analytically ! ! R20 R(7,12) 1.4096 calculate D2E/DX2 analytically ! ! R21 R(8,9) 1.3468 calculate D2E/DX2 analytically ! ! R22 R(8,10) 1.4973 calculate D2E/DX2 analytically ! ! R23 R(8,14) 1.07 calculate D2E/DX2 analytically ! ! R24 R(9,12) 1.4916 calculate D2E/DX2 analytically ! ! R25 R(9,15) 1.07 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.2166 calculate D2E/DX2 analytically ! ! R27 R(12,13) 1.2166 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7969 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 90.3465 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 119.6015 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 119.6015 calculate D2E/DX2 analytically ! ! A5 A(15,1,22) 115.2379 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 120.6841 calculate D2E/DX2 analytically ! ! A7 A(1,2,21) 119.6579 calculate D2E/DX2 analytically ! ! A8 A(3,2,21) 119.6579 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 123.3876 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 78.6885 calculate D2E/DX2 analytically ! ! A11 A(2,3,20) 118.193 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 85.5943 calculate D2E/DX2 analytically ! ! A13 A(4,3,20) 118.3391 calculate D2E/DX2 analytically ! ! A14 A(8,3,20) 103.8056 calculate D2E/DX2 analytically ! ! A15 A(3,4,5) 115.9283 calculate D2E/DX2 analytically ! ! A16 A(3,4,16) 108.1124 calculate D2E/DX2 analytically ! ! A17 A(3,4,17) 108.1124 calculate D2E/DX2 analytically ! ! A18 A(5,4,16) 108.1124 calculate D2E/DX2 analytically ! ! A19 A(5,4,17) 108.1124 calculate D2E/DX2 analytically ! ! A20 A(16,4,17) 108.2423 calculate D2E/DX2 analytically ! ! A21 A(4,5,6) 115.982 calculate D2E/DX2 analytically ! ! A22 A(4,5,18) 108.1006 calculate D2E/DX2 analytically ! ! A23 A(4,5,19) 108.1006 calculate D2E/DX2 analytically ! ! A24 A(6,5,18) 108.1006 calculate D2E/DX2 analytically ! ! A25 A(6,5,19) 108.1006 calculate D2E/DX2 analytically ! ! A26 A(18,5,19) 108.2327 calculate D2E/DX2 analytically ! ! A27 A(1,6,5) 123.2182 calculate D2E/DX2 analytically ! ! A28 A(1,6,9) 78.9142 calculate D2E/DX2 analytically ! ! A29 A(1,6,23) 118.3883 calculate D2E/DX2 analytically ! ! A30 A(5,6,9) 79.6309 calculate D2E/DX2 analytically ! ! A31 A(5,6,15) 96.3862 calculate D2E/DX2 analytically ! ! A32 A(5,6,23) 118.3933 calculate D2E/DX2 analytically ! ! A33 A(9,6,23) 112.8961 calculate D2E/DX2 analytically ! ! A34 A(15,6,23) 118.1921 calculate D2E/DX2 analytically ! ! A35 A(10,7,12) 107.514 calculate D2E/DX2 analytically ! ! A36 A(3,8,9) 103.4034 calculate D2E/DX2 analytically ! ! A37 A(3,8,10) 121.9871 calculate D2E/DX2 analytically ! ! A38 A(3,8,14) 133.7354 calculate D2E/DX2 analytically ! ! A39 A(9,8,10) 107.7051 calculate D2E/DX2 analytically ! ! A40 A(9,8,14) 96.1602 calculate D2E/DX2 analytically ! ! A41 A(10,8,14) 89.8858 calculate D2E/DX2 analytically ! ! A42 A(6,9,8) 115.3368 calculate D2E/DX2 analytically ! ! A43 A(6,9,12) 108.769 calculate D2E/DX2 analytically ! ! A44 A(8,9,12) 108.4265 calculate D2E/DX2 analytically ! ! A45 A(8,9,15) 98.3473 calculate D2E/DX2 analytically ! ! A46 A(12,9,15) 91.4362 calculate D2E/DX2 analytically ! ! A47 A(7,10,8) 108.2545 calculate D2E/DX2 analytically ! ! A48 A(7,10,11) 116.9831 calculate D2E/DX2 analytically ! ! A49 A(8,10,11) 134.7624 calculate D2E/DX2 analytically ! ! A50 A(7,12,9) 108.0999 calculate D2E/DX2 analytically ! ! A51 A(7,12,13) 116.9831 calculate D2E/DX2 analytically ! ! A52 A(9,12,13) 134.917 calculate D2E/DX2 analytically ! ! A53 L(1,15,9,3,-1) 171.573 calculate D2E/DX2 analytically ! ! A54 L(1,15,9,3,-2) 183.6901 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.3261 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,21) -179.6739 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -60.0815 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,21) 119.9185 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) -179.6739 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,21) 0.3261 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.643 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,9) -70.306 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,23) 179.5267 calculate D2E/DX2 analytically ! ! D10 D(22,1,6,5) 179.357 calculate D2E/DX2 analytically ! ! D11 D(22,1,6,9) 109.694 calculate D2E/DX2 analytically ! ! D12 D(22,1,6,23) -0.4733 calculate D2E/DX2 analytically ! ! D13 D(2,1,9,8) -6.7783 calculate D2E/DX2 analytically ! ! D14 D(2,1,9,12) -115.5122 calculate D2E/DX2 analytically ! ! D15 D(22,1,9,8) 114.8014 calculate D2E/DX2 analytically ! ! D16 D(22,1,9,12) 6.0676 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -0.005 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,8) 76.9536 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,20) 176.677 calculate D2E/DX2 analytically ! ! D20 D(21,2,3,4) 179.995 calculate D2E/DX2 analytically ! ! D21 D(21,2,3,8) -103.0464 calculate D2E/DX2 analytically ! ! D22 D(21,2,3,20) -3.323 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 0.0001 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 121.5153 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,17) -121.5152 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,5) -73.3583 calculate D2E/DX2 analytically ! ! D27 D(8,3,4,16) 48.157 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,17) 165.1264 calculate D2E/DX2 analytically ! ! D29 D(20,3,4,5) -176.6773 calculate D2E/DX2 analytically ! ! D30 D(20,3,4,16) -55.1621 calculate D2E/DX2 analytically ! ! D31 D(20,3,4,17) 61.8074 calculate D2E/DX2 analytically ! ! D32 D(2,3,8,9) -67.1343 calculate D2E/DX2 analytically ! ! D33 D(2,3,8,10) 54.0256 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,14) -179.5099 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,9) 58.1951 calculate D2E/DX2 analytically ! ! D36 D(4,3,8,10) 179.3549 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,14) -54.1806 calculate D2E/DX2 analytically ! ! D38 D(20,3,8,9) 176.3155 calculate D2E/DX2 analytically ! ! D39 D(20,3,8,10) -62.5247 calculate D2E/DX2 analytically ! ! D40 D(20,3,8,14) 63.9399 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) -0.2728 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,18) 121.2545 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,19) -121.8001 calculate D2E/DX2 analytically ! ! D44 D(16,4,5,6) -121.7881 calculate D2E/DX2 analytically ! ! D45 D(16,4,5,18) -0.2608 calculate D2E/DX2 analytically ! ! D46 D(16,4,5,19) 116.6846 calculate D2E/DX2 analytically ! ! D47 D(17,4,5,6) 121.2425 calculate D2E/DX2 analytically ! ! D48 D(17,4,5,18) -117.2302 calculate D2E/DX2 analytically ! ! D49 D(17,4,5,19) -0.2848 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,1) 0.6097 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,9) 69.9099 calculate D2E/DX2 analytically ! ! D52 D(4,5,6,15) 53.5066 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,23) -179.56 calculate D2E/DX2 analytically ! ! D54 D(18,5,6,1) -120.9176 calculate D2E/DX2 analytically ! ! D55 D(18,5,6,9) -51.6174 calculate D2E/DX2 analytically ! ! D56 D(18,5,6,15) -68.0207 calculate D2E/DX2 analytically ! ! D57 D(18,5,6,23) 58.9127 calculate D2E/DX2 analytically ! ! D58 D(19,5,6,1) 122.137 calculate D2E/DX2 analytically ! ! D59 D(19,5,6,9) -168.5628 calculate D2E/DX2 analytically ! ! D60 D(19,5,6,15) 175.0339 calculate D2E/DX2 analytically ! ! D61 D(19,5,6,23) -58.0327 calculate D2E/DX2 analytically ! ! D62 D(1,6,9,8) 54.3521 calculate D2E/DX2 analytically ! ! D63 D(1,6,9,12) -67.6717 calculate D2E/DX2 analytically ! ! D64 D(5,6,9,8) -72.7592 calculate D2E/DX2 analytically ! ! D65 D(5,6,9,12) 165.217 calculate D2E/DX2 analytically ! ! D66 D(23,6,9,8) 170.6584 calculate D2E/DX2 analytically ! ! D67 D(23,6,9,12) 48.6346 calculate D2E/DX2 analytically ! ! D68 D(12,7,10,8) -0.0154 calculate D2E/DX2 analytically ! ! D69 D(12,7,10,11) -179.9917 calculate D2E/DX2 analytically ! ! D70 D(10,7,12,9) 0.0557 calculate D2E/DX2 analytically ! ! D71 D(10,7,12,13) 179.9917 calculate D2E/DX2 analytically ! ! D72 D(3,8,9,6) 8.2298 calculate D2E/DX2 analytically ! ! D73 D(3,8,9,12) 130.4372 calculate D2E/DX2 analytically ! ! D74 D(3,8,9,15) 36.1023 calculate D2E/DX2 analytically ! ! D75 D(10,8,9,6) -122.1394 calculate D2E/DX2 analytically ! ! D76 D(10,8,9,12) 0.068 calculate D2E/DX2 analytically ! ! D77 D(10,8,9,15) -94.2669 calculate D2E/DX2 analytically ! ! D78 D(14,8,9,6) 146.0067 calculate D2E/DX2 analytically ! ! D79 D(14,8,9,12) -91.7859 calculate D2E/DX2 analytically ! ! D80 D(14,8,9,15) 173.8792 calculate D2E/DX2 analytically ! ! D81 D(3,8,10,7) -119.1309 calculate D2E/DX2 analytically ! ! D82 D(3,8,10,11) 60.8394 calculate D2E/DX2 analytically ! ! D83 D(9,8,10,7) -0.035 calculate D2E/DX2 analytically ! ! D84 D(9,8,10,11) 179.9353 calculate D2E/DX2 analytically ! ! D85 D(14,8,10,7) 96.3961 calculate D2E/DX2 analytically ! ! D86 D(14,8,10,11) -83.6336 calculate D2E/DX2 analytically ! ! D87 D(6,9,12,7) 126.0502 calculate D2E/DX2 analytically ! ! D88 D(6,9,12,13) -53.8693 calculate D2E/DX2 analytically ! ! D89 D(8,9,12,7) -0.0796 calculate D2E/DX2 analytically ! ! D90 D(8,9,12,13) -179.9991 calculate D2E/DX2 analytically ! ! D91 D(15,9,12,7) 99.2097 calculate D2E/DX2 analytically ! ! D92 D(15,9,12,13) -80.7098 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 -0.417381 -0.852747 1.188440 2 6 0 -0.283866 -0.491300 -0.207063 3 6 0 -1.346428 -0.069439 -0.909924 4 6 0 -2.705983 0.058377 -0.334770 5 6 0 -2.846337 -0.321631 1.131957 6 6 0 -1.606403 -0.779906 1.806340 7 8 0 1.007916 2.304990 1.572317 8 6 0 -0.864856 1.727465 0.264480 9 6 0 -1.140967 1.356887 1.529561 10 6 0 0.502723 2.337117 0.256749 11 8 0 1.219614 2.822280 -0.598176 12 6 0 0.025882 1.709212 2.389402 13 8 0 0.287181 1.594449 3.572095 14 1 0 -1.297329 2.703712 0.333819 15 1 0 -0.820920 0.337835 1.466278 16 1 0 -3.020216 1.075072 -0.446527 17 1 0 -3.367427 -0.561102 -0.903661 18 1 0 -3.217602 0.530449 1.662071 19 1 0 -3.572841 -1.103812 1.204664 20 1 0 -1.192445 0.238760 -1.922940 21 1 0 0.671900 -0.561234 -0.683004 22 1 0 0.442366 -1.181941 1.733752 23 1 0 -1.662612 -1.063681 2.836492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447722 0.000000 3 C 2.424836 1.342020 0.000000 4 C 2.896206 2.486986 1.481732 0.000000 5 C 2.486987 2.896208 2.546096 1.521641 0.000000 6 C 1.341969 2.426148 2.819653 2.548754 1.483996 7 O 3.485704 3.557264 4.164416 4.741022 4.684903 8 C 2.776946 2.341542 2.200000 2.556307 2.979527 9 C 2.349983 2.676991 2.833321 2.758828 2.425654 10 C 3.448169 2.972169 3.251461 3.979741 4.364760 11 O 4.401995 3.659676 3.878633 4.808206 5.423052 12 C 2.863987 3.417576 3.991539 4.196362 3.735657 13 O 3.488121 4.354134 5.052296 5.155787 4.409601 14 H 3.762059 3.395256 3.039683 3.070686 3.491296 15 H 1.287449 1.943184 2.467462 2.622085 2.156150 16 H 3.628271 3.162036 2.079954 1.070000 2.114857 17 H 3.628321 3.162035 2.079954 1.070000 2.114857 18 H 3.158924 3.625527 3.236714 2.114706 1.070000 19 H 3.165474 3.631184 3.240111 2.114706 1.070000 20 H 3.387152 2.074304 1.070000 2.201277 3.518777 21 H 2.184906 1.070000 2.089738 3.451851 3.966042 22 H 1.070000 2.184300 3.380306 3.966015 3.452226 23 H 2.076335 3.389954 3.888974 3.522008 2.203925 6 7 8 9 10 6 C 0.000000 7 O 4.050433 0.000000 8 C 3.035479 2.356108 0.000000 9 C 2.204341 2.349132 1.346847 0.000000 10 C 4.070071 1.409599 1.497333 2.298394 0.000000 11 O 5.171442 2.241304 2.507550 3.499569 1.216640 12 C 3.033154 1.409599 2.304135 1.491642 2.273730 13 O 3.512992 2.241304 3.505025 2.503595 3.404340 14 H 3.794659 2.647076 1.070000 1.807813 1.838619 15 H 1.407825 2.688044 1.837749 1.070000 2.685539 16 H 3.242718 4.670575 2.361509 2.741518 3.807683 17 H 3.239319 5.786931 3.586775 3.815282 4.972352 18 H 2.081780 4.583891 2.986893 2.238967 4.368043 19 H 2.081780 5.721750 4.029052 3.474853 5.417449 20 H 3.888004 4.618194 2.666152 3.629411 3.468104 21 H 3.381615 3.662597 2.915045 3.443997 3.051589 22 H 2.089105 3.536184 3.511728 2.999047 3.816930 23 H 1.070000 4.480826 3.878422 2.799881 4.786353 11 12 13 14 15 11 O 0.000000 12 C 3.404340 0.000000 13 O 4.446140 1.216640 0.000000 14 H 2.686573 2.639193 3.771945 0.000000 15 H 3.820761 1.857392 2.690991 2.665859 0.000000 16 H 4.588234 4.209909 5.230483 2.495946 3.006533 17 H 5.708023 5.245296 6.167249 4.059024 3.592965 18 H 5.481796 3.526852 4.130835 3.189792 2.412368 19 H 6.452290 4.718846 5.271158 4.520350 3.117668 20 H 3.774600 4.716232 5.850009 3.343644 3.410960 21 H 3.428607 3.874525 4.785483 3.946095 2.766994 22 H 4.698488 2.993677 3.333456 4.481591 1.994281 23 H 5.933368 3.277169 3.377642 4.537627 2.133115 16 17 18 19 20 16 H 0.000000 17 H 1.733952 0.000000 18 H 2.186724 2.792296 0.000000 19 H 2.789150 2.186725 1.733847 0.000000 20 H 2.493985 2.531650 4.127791 4.153395 0.000000 21 H 4.045385 4.045349 4.671122 4.677126 2.377649 22 H 4.673029 4.675031 4.041385 4.050670 4.249988 23 H 4.146754 4.140982 2.517640 2.512658 4.956774 21 22 23 21 H 0.000000 22 H 2.505729 0.000000 23 H 4.253146 2.379275 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 -0.929340 0.621747 1.368473 2 6 0 -0.893591 -0.824698 1.319310 3 6 0 -1.517843 -1.492167 0.336553 4 6 0 -2.274231 -0.825504 -0.749248 5 6 0 -2.311899 0.694791 -0.697513 6 6 0 -1.592136 1.324712 0.437117 7 8 0 2.280974 0.194622 0.079448 8 6 0 0.281157 -0.772716 -0.705557 9 6 0 0.109815 0.562782 -0.738445 10 6 0 1.659567 -1.042324 -0.186615 11 8 0 2.309385 -2.046115 0.037781 12 6 0 1.360501 1.210824 -0.247709 13 8 0 1.724579 2.359778 -0.081685 14 1 0 0.642563 -0.866837 -1.708267 15 1 0 -0.358841 0.682812 0.215942 16 1 0 -1.840800 -1.115914 -1.683432 17 1 0 -3.281883 -1.184351 -0.721566 18 1 0 -1.890704 1.068911 -1.607199 19 1 0 -3.336269 1.000599 -0.652266 20 1 0 -1.420659 -2.557361 0.307967 21 1 0 -0.363964 -1.367197 2.074353 22 1 0 -0.421156 1.136518 2.156927 23 1 0 -1.599786 2.391847 0.514998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074317 0.8389146 0.6280561 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 472.8627945128 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) = 0.299648848168 A.U. after 23 cycles Convg = 0.5928D-08 -V/T = 1.0063 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=1.30D-02 Max=1.17D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=3.05D-03 Max=3.06D-02 LinEq1: Iter= 2 NonCon= 69 RMS=7.22D-04 Max=8.17D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=3.36D-03 LinEq1: Iter= 4 NonCon= 69 RMS=4.44D-05 Max=6.21D-04 LinEq1: Iter= 5 NonCon= 55 RMS=9.89D-06 Max=1.63D-04 LinEq1: Iter= 6 NonCon= 31 RMS=2.52D-06 Max=4.67D-05 LinEq1: Iter= 7 NonCon= 0 RMS=6.58D-07 Max=6.50D-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 -- -1.64256 -1.50019 -1.43665 -1.36410 -1.26627 Alpha occ. eigenvalues -- -1.24401 -1.21826 -0.96268 -0.93664 -0.89119 Alpha occ. eigenvalues -- -0.81160 -0.79913 -0.69917 -0.67411 -0.66252 Alpha occ. eigenvalues -- -0.65187 -0.61280 -0.60595 -0.60323 -0.58213 Alpha occ. eigenvalues -- -0.57036 -0.55029 -0.54547 -0.53826 -0.51203 Alpha occ. eigenvalues -- -0.48210 -0.48013 -0.47099 -0.44558 -0.43975 Alpha occ. eigenvalues -- -0.41653 -0.39371 -0.36865 -0.32806 Alpha virt. eigenvalues -- -0.07191 -0.03431 0.02277 0.03532 0.05935 Alpha virt. eigenvalues -- 0.07667 0.08951 0.09136 0.09916 0.10866 Alpha virt. eigenvalues -- 0.11367 0.11512 0.12187 0.12333 0.12659 Alpha virt. eigenvalues -- 0.12807 0.14185 0.14688 0.14846 0.15126 Alpha virt. eigenvalues -- 0.15737 0.16340 0.16507 0.16981 0.17439 Alpha virt. eigenvalues -- 0.20659 0.23666 0.23980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.251381 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172495 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021978 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.132990 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153990 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.883777 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.289293 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.214173 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.463095 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.749016 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.259131 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.730929 13 O 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.263640 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.790381 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.717883 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.880870 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.908845 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845036 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.896097 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.852272 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.842792 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.836129 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.843807 Mulliken atomic charges: 1 1 C -0.251381 2 C -0.172495 3 C -0.021978 4 C -0.132990 5 C -0.153990 6 C 0.116223 7 O -0.289293 8 C -0.214173 9 C -0.463095 10 C 0.250984 11 O -0.259131 12 C 0.269071 13 O -0.263640 14 H 0.209619 15 H 0.282117 16 H 0.119130 17 H 0.091155 18 H 0.154964 19 H 0.103903 20 H 0.147728 21 H 0.157208 22 H 0.163871 23 H 0.156193 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.087510 2 C -0.015287 3 C 0.125750 4 C 0.077295 5 C 0.104877 6 C 0.272416 7 O -0.289293 8 C -0.004553 9 C -0.180978 10 C 0.250984 11 O -0.259131 12 C 0.269071 13 O -0.263640 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.251381 2 C -0.172495 3 C -0.021978 4 C -0.132990 5 C -0.153990 6 C 0.116223 7 O -0.289293 8 C -0.214173 9 C -0.463095 10 C 0.250984 11 O -0.259131 12 C 0.269071 13 O -0.263640 14 H 0.209619 15 H 0.282117 16 H 0.119130 17 H 0.091155 18 H 0.154964 19 H 0.103903 20 H 0.147728 21 H 0.157208 22 H 0.163871 23 H 0.156193 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.087510 2 C -0.015287 3 C 0.125750 4 C 0.077295 5 C 0.104877 6 C 0.272416 7 O -0.289293 8 C -0.004553 9 C -0.180978 10 C 0.250984 11 O -0.259131 12 C 0.269071 13 O -0.263640 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.4705 Y= -0.2019 Z= 0.3993 Tot= 7.4838 N-N= 4.728627945128D+02 E-N=-8.463579700348D+02 KE=-4.735443357387D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.839 -2.096 119.500 3.911 -3.771 65.110 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 0.069451828 -0.096801803 -0.075215808 2 6 0.017257767 -0.054773324 0.006520146 3 6 -0.015853071 0.018022585 0.004092060 4 6 0.019016953 -0.023053671 0.011199521 5 6 0.011057568 -0.026739224 -0.021347920 6 6 -0.079197286 -0.068906615 0.013210136 7 8 0.013215272 0.009735706 0.001831863 8 6 0.027044242 0.085025570 -0.042113402 9 6 -0.002528875 0.102902799 0.087911813 10 6 0.036886730 -0.012814435 0.001338960 11 8 0.006298031 0.004691639 -0.003226067 12 6 0.016261407 0.020532598 0.006034702 13 8 0.003908593 0.001520676 0.008247037 14 1 -0.063998461 0.031846283 -0.050721809 15 1 -0.010108442 0.008513865 0.047152174 16 1 -0.015061926 0.037626948 -0.006944717 17 1 -0.025683837 -0.023234019 -0.022938127 18 1 -0.016804469 0.033530655 0.024496929 19 1 -0.028286039 -0.030776653 0.005159745 20 1 -0.003031176 0.005498420 -0.025480320 21 1 0.023087923 -0.003454110 -0.005866903 22 1 0.025015053 -0.012887187 0.008386813 23 1 -0.007947786 -0.006006704 0.028273176 ------------------------------------------------------------------- Cartesian Forces: Max 0.102902799 RMS 0.035780277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.100584245 RMS 0.021325274 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 --- -0.02212 -0.00189 0.00339 0.00551 0.00768 Eigenvalues --- 0.00843 0.00954 0.01155 0.01385 0.01458 Eigenvalues --- 0.01659 0.01728 0.01912 0.02119 0.02627 Eigenvalues --- 0.03033 0.03180 0.03422 0.03622 0.03826 Eigenvalues --- 0.04064 0.04510 0.04850 0.05062 0.05412 Eigenvalues --- 0.06136 0.07418 0.07897 0.08013 0.08499 Eigenvalues --- 0.10236 0.10848 0.11660 0.12314 0.13717 Eigenvalues --- 0.13972 0.15339 0.16530 0.17260 0.24833 Eigenvalues --- 0.27656 0.32701 0.33613 0.35398 0.36319 Eigenvalues --- 0.38041 0.38242 0.39969 0.40157 0.40860 Eigenvalues --- 0.40973 0.41264 0.41705 0.42299 0.44013 Eigenvalues --- 0.46251 0.48088 0.50428 0.59447 0.65612 Eigenvalues --- 0.74097 1.19661 1.20750 Eigenvectors required to have negative eigenvalues: R8 R16 D17 A54 D23 1 -0.46389 -0.29626 -0.20603 -0.19519 0.19286 D7 D50 D24 D25 D80 1 0.17767 -0.17387 0.16757 0.16479 0.16454 RFO step: Lambda0=2.155268484D-02 Lambda=-1.61855540D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.03907390 RMS(Int)= 0.00114242 Iteration 2 RMS(Cart)= 0.00109365 RMS(Int)= 0.00056885 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00056885 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73580 0.00520 0.00000 -0.02942 -0.02955 2.70625 R2 2.53595 0.07756 0.00000 0.02906 0.02864 2.56459 R3 2.43293 0.07705 0.00000 0.10485 0.10670 2.53962 R4 2.02201 0.02834 0.00000 0.01296 0.01296 2.03497 R5 2.53605 0.04871 0.00000 0.03622 0.03631 2.57236 R6 2.02201 0.02346 0.00000 0.01229 0.01229 2.03429 R7 2.80007 0.02703 0.00000 0.01124 0.01144 2.81150 R8 4.15740 0.05498 0.00000 -0.17407 -0.17567 3.98173 R9 2.02201 0.02527 0.00000 0.01170 0.01170 2.03371 R10 2.87548 0.02994 0.00000 0.00305 0.00317 2.87866 R11 2.02201 0.04090 0.00000 0.02061 0.02061 2.04262 R12 2.02201 0.04152 0.00000 0.02031 0.02031 2.04232 R13 2.80435 0.02840 0.00000 0.00234 0.00225 2.80659 R14 2.02201 0.04467 0.00000 0.02372 0.02372 2.04572 R15 2.02201 0.04205 0.00000 0.02036 0.02036 2.04237 R16 4.16560 0.10058 0.00000 0.06812 0.06629 4.23189 R17 2.66040 0.03538 0.00000 0.00731 0.00876 2.66917 R18 2.02201 0.02923 0.00000 0.01448 0.01448 2.03649 R19 2.66376 0.01577 0.00000 -0.00790 -0.00765 2.65611 R20 2.66376 0.02088 0.00000 0.01028 0.01047 2.67423 R21 2.54517 0.09384 0.00000 0.04762 0.04733 2.59250 R22 2.82955 0.03723 0.00000 0.01418 0.01415 2.84370 R23 2.02201 0.05164 0.00000 0.02424 0.02424 2.04624 R24 2.81879 0.03245 0.00000 -0.00039 -0.00053 2.81827 R25 2.02201 0.08229 0.00000 0.03354 0.03651 2.05852 R26 2.29912 0.00785 0.00000 0.00320 0.00320 2.30231 R27 2.29912 0.00871 0.00000 0.00189 0.00189 2.30101 A1 2.10830 -0.00789 0.00000 -0.00131 -0.00111 2.10719 A2 1.57684 0.01747 0.00000 0.03782 0.03726 1.61410 A3 2.08744 -0.00663 0.00000 -0.00337 -0.00320 2.08424 A4 2.08744 0.01452 0.00000 0.00468 0.00422 2.09166 A5 2.01128 0.00072 0.00000 -0.02461 -0.02446 1.98682 A6 2.10634 0.00084 0.00000 0.00225 0.00181 2.10815 A7 2.08842 -0.00587 0.00000 0.00530 0.00528 2.09370 A8 2.08842 0.00503 0.00000 -0.00755 -0.00755 2.08088 A9 2.15352 0.00530 0.00000 -0.00379 -0.00646 2.14706 A10 1.37337 0.02679 0.00000 0.05408 0.05348 1.42685 A11 2.06286 -0.00354 0.00000 0.00222 0.00190 2.06475 A12 1.49390 0.00328 0.00000 0.03563 0.03628 1.53018 A13 2.06541 -0.00086 0.00000 0.00593 0.00554 2.07095 A14 1.81175 -0.01501 0.00000 -0.01952 -0.01927 1.79248 A15 2.02333 0.00160 0.00000 0.00017 0.00005 2.02338 A16 1.88692 -0.00020 0.00000 0.00156 0.00161 1.88852 A17 1.88692 -0.00071 0.00000 0.00015 0.00016 1.88708 A18 1.88692 0.00277 0.00000 -0.00439 -0.00441 1.88251 A19 1.88692 -0.00251 0.00000 0.00605 0.00613 1.89304 A20 1.88918 -0.00112 0.00000 -0.00392 -0.00393 1.88526 A21 2.02427 -0.00152 0.00000 -0.00138 -0.00183 2.02244 A22 1.88671 0.00200 0.00000 -0.00164 -0.00144 1.88527 A23 1.88671 0.00152 0.00000 0.00578 0.00584 1.89256 A24 1.88671 0.00044 0.00000 -0.00271 -0.00261 1.88411 A25 1.88671 -0.00147 0.00000 0.00044 0.00058 1.88729 A26 1.88902 -0.00099 0.00000 -0.00047 -0.00054 1.88848 A27 2.15056 0.00179 0.00000 0.00436 0.00354 2.15411 A28 1.37731 0.01690 0.00000 0.02152 0.02064 1.39795 A29 2.06627 0.00013 0.00000 -0.00080 -0.00074 2.06553 A30 1.38982 -0.00220 0.00000 -0.00322 -0.00252 1.38730 A31 1.68226 0.01142 0.00000 0.02385 0.02432 1.70657 A32 2.06635 -0.00188 0.00000 -0.00346 -0.00334 2.06301 A33 1.97041 -0.00212 0.00000 0.01542 0.01538 1.98579 A34 2.06284 -0.01112 0.00000 -0.03299 -0.03361 2.02923 A35 1.87647 0.01706 0.00000 0.00472 0.00479 1.88126 A36 1.80473 -0.00848 0.00000 0.03579 0.03542 1.84015 A37 2.12908 0.01027 0.00000 0.00210 0.00184 2.13091 A38 2.33412 -0.03012 0.00000 -0.04947 -0.04925 2.28488 A39 1.87981 -0.01035 0.00000 -0.00995 -0.01002 1.86979 A40 1.67831 0.02339 0.00000 0.00078 0.00163 1.67994 A41 1.56880 0.01766 0.00000 0.02030 0.01995 1.58875 A42 2.01301 -0.01498 0.00000 -0.04178 -0.04120 1.97181 A43 1.89838 0.03007 0.00000 0.05267 0.05234 1.95071 A44 1.89240 -0.01165 0.00000 -0.00590 -0.00557 1.88683 A45 1.71648 0.00375 0.00000 0.02672 0.02741 1.74389 A46 1.59586 0.01538 0.00000 0.00961 0.01041 1.60628 A47 1.88940 0.00184 0.00000 0.00609 0.00588 1.89527 A48 2.04174 -0.00440 0.00000 -0.00020 -0.00017 2.04157 A49 2.35205 0.00257 0.00000 -0.00588 -0.00585 2.34619 A50 1.88670 0.00309 0.00000 0.00501 0.00468 1.89137 A51 2.04174 -0.00483 0.00000 -0.01139 -0.01124 2.03050 A52 2.35475 0.00173 0.00000 0.00637 0.00652 2.36126 A53 2.99451 -0.03201 0.00000 -0.11729 -0.11631 2.87820 A54 3.20600 0.00832 0.00000 0.01375 0.01286 3.21886 D1 0.00569 -0.00005 0.00000 0.02444 0.02473 0.03042 D2 -3.13590 -0.00282 0.00000 -0.00799 -0.00798 3.13930 D3 -1.04862 0.01274 0.00000 0.03413 0.03402 -1.01460 D4 2.09297 0.00997 0.00000 0.00170 0.00131 2.09428 D5 -3.13590 0.00260 0.00000 0.03985 0.03977 -3.09614 D6 0.00569 -0.00017 0.00000 0.00742 0.00705 0.01274 D7 -0.01122 0.01395 0.00000 0.03694 0.03671 0.02549 D8 -1.22707 0.00453 0.00000 0.02643 0.02563 -1.20144 D9 3.13333 -0.00157 0.00000 -0.00195 -0.00231 3.13102 D10 3.13037 0.01130 0.00000 0.02153 0.02161 -3.13120 D11 1.91452 0.00189 0.00000 0.01103 0.01054 1.92506 D12 -0.00826 -0.00422 0.00000 -0.01736 -0.01741 -0.02567 D13 -0.11830 0.00263 0.00000 0.02811 0.02721 -0.09109 D14 -2.01607 0.01341 0.00000 0.03262 0.03263 -1.98344 D15 2.00366 -0.00099 0.00000 0.02115 0.02044 2.02410 D16 0.10590 0.00979 0.00000 0.02566 0.02586 0.13176 D17 -0.00009 -0.01391 0.00000 -0.09429 -0.09407 -0.09415 D18 1.34309 0.00766 0.00000 -0.00929 -0.01006 1.33303 D19 3.08359 0.00459 0.00000 -0.00424 -0.00459 3.07900 D20 3.14151 -0.01114 0.00000 -0.06186 -0.06159 3.07991 D21 -1.79850 0.01043 0.00000 0.02313 0.02241 -1.77609 D22 -0.05800 0.00736 0.00000 0.02819 0.02788 -0.03012 D23 0.00000 0.01320 0.00000 0.09739 0.09688 0.09688 D24 2.12084 0.01774 0.00000 0.09298 0.09241 2.21325 D25 -2.12084 0.01593 0.00000 0.08927 0.08872 -2.03212 D26 -1.28034 -0.02060 0.00000 0.00452 0.00536 -1.27498 D27 0.84050 -0.01605 0.00000 0.00011 0.00089 0.84139 D28 2.88200 -0.01786 0.00000 -0.00360 -0.00280 2.87920 D29 -3.08360 -0.00525 0.00000 0.00733 0.00722 -3.07638 D30 -0.96276 -0.00070 0.00000 0.00292 0.00275 -0.96001 D31 1.07874 -0.00251 0.00000 -0.00079 -0.00094 1.07780 D32 -1.17171 0.00429 0.00000 0.01303 0.01190 -1.15981 D33 0.94292 -0.01036 0.00000 0.03226 0.03117 0.97409 D34 -3.13304 -0.00226 0.00000 0.00352 0.00312 -3.12992 D35 1.01570 0.00253 0.00000 -0.01440 -0.01402 1.00168 D36 3.13033 -0.01212 0.00000 0.00483 0.00525 3.13558 D37 -0.94563 -0.00402 0.00000 -0.02391 -0.02280 -0.96843 D38 3.07729 0.00176 0.00000 -0.00069 -0.00092 3.07637 D39 -1.09126 -0.01288 0.00000 0.01855 0.01835 -1.07292 D40 1.11596 -0.00479 0.00000 -0.01019 -0.00971 1.10625 D41 -0.00476 0.00011 0.00000 -0.03501 -0.03505 -0.03981 D42 2.11629 0.00118 0.00000 -0.04076 -0.04079 2.07550 D43 -2.12581 0.00189 0.00000 -0.03911 -0.03907 -2.16489 D44 -2.12560 -0.00286 0.00000 -0.03378 -0.03378 -2.15939 D45 -0.00455 -0.00178 0.00000 -0.03953 -0.03953 -0.04408 D46 2.03653 -0.00107 0.00000 -0.03788 -0.03781 1.99872 D47 2.11608 -0.00167 0.00000 -0.03004 -0.03005 2.08603 D48 -2.04605 -0.00059 0.00000 -0.03579 -0.03579 -2.08185 D49 -0.00497 0.00012 0.00000 -0.03414 -0.03408 -0.03905 D50 0.01064 -0.01339 0.00000 -0.02806 -0.02804 -0.01740 D51 1.22016 0.00568 0.00000 -0.00503 -0.00523 1.21493 D52 0.93387 0.00851 0.00000 0.03620 0.03671 0.97058 D53 -3.13391 0.00213 0.00000 0.01083 0.01093 -3.12298 D54 -2.11041 -0.01530 0.00000 -0.02288 -0.02292 -2.13333 D55 -0.90089 0.00377 0.00000 0.00015 -0.00011 -0.90100 D56 -1.18718 0.00659 0.00000 0.04138 0.04183 -1.14535 D57 1.02822 0.00022 0.00000 0.01601 0.01605 1.04427 D58 2.13169 -0.01358 0.00000 -0.02112 -0.02121 2.11048 D59 -2.94198 0.00549 0.00000 0.00191 0.00160 -2.94038 D60 3.05492 0.00832 0.00000 0.04315 0.04354 3.09846 D61 -1.01286 0.00194 0.00000 0.01778 0.01776 -0.99510 D62 0.94862 -0.00024 0.00000 -0.00273 -0.00332 0.94530 D63 -1.18109 0.00225 0.00000 -0.00651 -0.00631 -1.18740 D64 -1.26989 0.00336 0.00000 -0.00058 -0.00044 -1.27033 D65 2.88358 0.00584 0.00000 -0.00435 -0.00343 2.88015 D66 2.97855 0.00625 0.00000 0.00430 0.00405 2.98260 D67 0.84883 0.00873 0.00000 0.00053 0.00106 0.84989 D68 -0.00027 0.00963 0.00000 0.01436 0.01456 0.01430 D69 -3.14145 0.00770 0.00000 -0.00174 -0.00156 3.14017 D70 0.00097 -0.00211 0.00000 -0.00366 -0.00349 -0.00252 D71 3.14145 -0.00552 0.00000 -0.01170 -0.01138 3.13007 D72 0.14364 -0.00626 0.00000 0.00167 0.00177 0.14541 D73 2.27656 0.01365 0.00000 0.03696 0.03696 2.31352 D74 0.63010 -0.00206 0.00000 0.01848 0.01742 0.64752 D75 -2.13173 -0.00728 0.00000 -0.01729 -0.01692 -2.14866 D76 0.00119 0.01264 0.00000 0.01800 0.01827 0.01946 D77 -1.64527 -0.00307 0.00000 -0.00048 -0.00128 -1.64655 D78 2.54830 -0.03226 0.00000 -0.03780 -0.03727 2.51103 D79 -1.60197 -0.01234 0.00000 -0.00252 -0.00208 -1.60404 D80 3.03476 -0.02806 0.00000 -0.02099 -0.02162 3.01314 D81 -2.07923 -0.00065 0.00000 -0.06263 -0.06232 -2.14155 D82 1.06185 0.00177 0.00000 -0.04242 -0.04219 1.01966 D83 -0.00061 -0.01426 0.00000 -0.02070 -0.02096 -0.02157 D84 3.14046 -0.01183 0.00000 -0.00049 -0.00083 3.13963 D85 1.68243 0.01563 0.00000 -0.01370 -0.01338 1.66905 D86 -1.45968 0.01805 0.00000 0.00651 0.00675 -1.45293 D87 2.19999 -0.01355 0.00000 -0.03077 -0.03061 2.16938 D88 -0.94020 -0.00926 0.00000 -0.02064 -0.02054 -0.96074 D89 -0.00139 -0.00702 0.00000 -0.00960 -0.00994 -0.01133 D90 -3.14158 -0.00273 0.00000 0.00053 0.00013 -3.14145 D91 1.73154 0.00127 0.00000 0.02146 0.02208 1.75361 D92 -1.40865 0.00556 0.00000 0.03159 0.03215 -1.37650 Item Value Threshold Converged? Maximum Force 0.100584 0.000450 NO RMS Force 0.021325 0.000300 NO Maximum Displacement 0.213210 0.001800 NO RMS Displacement 0.038724 0.001200 NO Predicted change in Energy=-4.685166D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417400 -0.907355 1.171599 2 6 0 -0.275157 -0.514325 -0.198134 3 6 0 -1.330310 -0.002661 -0.889376 4 6 0 -2.705986 0.075342 -0.328188 5 6 0 -2.854130 -0.334099 1.131578 6 6 0 -1.616464 -0.810897 1.799873 7 8 0 1.002797 2.354019 1.554589 8 6 0 -0.860304 1.704791 0.252253 9 6 0 -1.135697 1.362198 1.551822 10 6 0 0.511477 2.323261 0.238065 11 8 0 1.227894 2.789373 -0.630162 12 6 0 0.024316 1.771740 2.394915 13 8 0 0.298667 1.707275 3.579494 14 1 0 -1.322468 2.683389 0.287776 15 1 0 -0.812529 0.321947 1.544131 16 1 0 -3.052176 1.094884 -0.423294 17 1 0 -3.349470 -0.553418 -0.927022 18 1 0 -3.223043 0.521056 1.683420 19 1 0 -3.593565 -1.119954 1.192777 20 1 0 -1.164512 0.334077 -1.897993 21 1 0 0.682310 -0.594095 -0.683672 22 1 0 0.441941 -1.269999 1.709788 23 1 0 -1.682222 -1.126736 2.828115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432087 0.000000 3 C 2.428888 1.361236 0.000000 4 C 2.907349 2.504705 1.487784 0.000000 5 C 2.503574 2.907183 2.552672 1.523320 0.000000 6 C 1.357125 2.424683 2.822621 2.549730 1.485185 7 O 3.577737 3.596193 4.119502 4.742603 4.720254 8 C 2.804402 2.338744 2.107040 2.529537 2.984230 9 C 2.410684 2.706329 2.803599 2.766992 2.450927 10 C 3.488722 2.976737 3.173834 3.965584 4.380325 11 O 4.429349 3.655166 3.795663 4.788796 5.433482 12 C 2.978114 3.469824 3.971156 4.212790 3.783653 13 O 3.625880 4.419870 5.054528 5.192410 4.483262 14 H 3.807064 3.399757 2.932681 3.015865 3.487581 15 H 1.343909 2.005893 2.509069 2.674242 2.183743 16 H 3.673513 3.217466 2.094436 1.080907 2.121047 17 H 3.623054 3.159779 2.093264 1.080747 2.128684 18 H 3.189663 3.647230 3.236664 2.124282 1.082550 19 H 3.183343 3.648732 3.272006 2.128347 1.080776 20 H 3.394367 2.097680 1.076192 2.215260 3.532643 21 H 2.179340 1.076501 2.107783 3.472040 3.983609 22 H 1.076859 2.173807 3.391559 3.984060 3.474813 23 H 2.095697 3.393089 3.899631 3.529211 2.209045 6 7 8 9 10 6 C 0.000000 7 O 4.115505 0.000000 8 C 3.048868 2.364047 0.000000 9 C 2.239422 2.357302 1.371893 0.000000 10 C 4.097600 1.405552 1.504822 2.315769 0.000000 11 O 5.192051 2.239049 2.513075 3.519154 1.218331 12 C 3.117089 1.415140 2.319059 1.491362 2.278926 13 O 3.629872 2.239267 3.523316 2.507575 3.404391 14 H 3.818757 2.668362 1.082826 1.837999 1.869631 15 H 1.412463 2.724854 1.893010 1.089320 2.732043 16 H 3.261249 4.684042 2.373321 2.765037 3.827000 17 H 3.241229 5.792565 3.561761 3.836019 4.953749 18 H 2.090157 4.608044 3.005329 2.254296 4.391314 19 H 2.091174 5.772862 4.041594 3.511567 5.442295 20 H 3.897363 4.549474 2.568065 3.599873 3.365789 21 H 3.391071 3.715360 2.922412 3.482767 3.064270 22 H 2.110905 3.670443 3.559442 3.072842 3.883597 23 H 1.077664 4.576772 3.915119 2.849983 4.839747 11 12 13 14 15 11 O 0.000000 12 C 3.411051 0.000000 13 O 4.444728 1.217642 0.000000 14 H 2.712599 2.661760 3.796879 0.000000 15 H 3.870280 1.877775 2.701221 2.723026 0.000000 16 H 4.607938 4.226729 5.255995 2.453743 3.079645 17 H 5.675794 5.274851 6.223209 4.007666 3.648141 18 H 5.505340 3.551869 4.171888 3.199326 2.422730 19 H 6.469344 4.784986 5.370206 4.521319 3.152251 20 H 3.655062 4.680731 5.833475 3.212756 3.460095 21 H 3.427591 3.937998 4.859843 3.962922 2.834922 22 H 4.750956 3.145788 3.518592 4.556812 2.033576 23 H 5.980331 3.391326 3.538377 4.593451 2.122183 16 17 18 19 20 16 H 0.000000 17 H 1.749007 0.000000 18 H 2.190141 2.825754 0.000000 19 H 2.794690 2.207735 1.752407 0.000000 20 H 2.513333 2.550387 4.135097 4.191344 0.000000 21 H 4.106925 4.039322 4.700900 4.699010 2.397254 22 H 4.727745 4.673442 4.079299 4.071256 4.262609 23 H 4.169416 4.148429 2.529757 2.515474 4.973740 21 22 23 21 H 0.000000 22 H 2.498654 0.000000 23 H 4.267009 2.404839 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 -0.991945 0.594459 1.414671 2 6 0 -0.915762 -0.832785 1.324984 3 6 0 -1.459874 -1.494483 0.267127 4 6 0 -2.258213 -0.816500 -0.789516 5 6 0 -2.330595 0.702357 -0.698207 6 6 0 -1.639058 1.315531 0.464363 7 8 0 2.297669 0.182476 0.069713 8 6 0 0.268824 -0.763449 -0.690375 9 6 0 0.118031 0.599685 -0.725264 10 6 0 1.651602 -1.043187 -0.166771 11 8 0 2.288303 -2.056537 0.061405 12 6 0 1.391663 1.219031 -0.257898 13 8 0 1.792361 2.357583 -0.097294 14 1 0 0.612742 -0.870252 -1.711563 15 1 0 -0.359722 0.760373 0.240423 16 1 0 -1.832479 -1.070955 -1.749913 17 1 0 -3.264268 -1.209793 -0.755062 18 1 0 -1.895114 1.113163 -1.600156 19 1 0 -3.370830 0.993433 -0.662681 20 1 0 -1.328697 -2.561138 0.210291 21 1 0 -0.397473 -1.392291 2.084710 22 1 0 -0.517464 1.098679 2.239447 23 1 0 -1.681397 2.386642 0.575217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2965855 0.8269866 0.6227474 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 471.1173542125 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) = 0.252363778515 A.U. after 19 cycles Convg = 0.3520D-08 -V/T = 1.0053 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 0.053199317 -0.082151515 -0.069676641 2 6 0.012246846 -0.050647588 0.003063652 3 6 -0.009828014 0.027512153 0.014357840 4 6 0.014857077 -0.020801496 0.007117440 5 6 0.009443115 -0.023376334 -0.018670063 6 6 -0.061947152 -0.055519931 0.006071444 7 8 0.009454144 0.008218238 0.000690391 8 6 0.023421191 0.072545404 -0.027027319 9 6 0.006741648 0.083441531 0.067489811 10 6 0.029744172 -0.013213821 0.001906455 11 8 0.004709934 0.003328134 -0.002412578 12 6 0.012344905 0.018087091 0.001135439 13 8 0.002916225 0.002006483 0.005996086 14 1 -0.055159196 0.019718707 -0.047617551 15 1 -0.011443878 0.012805825 0.054128386 16 1 -0.013235667 0.028897035 -0.005658653 17 1 -0.019301374 -0.018504681 -0.018502483 18 1 -0.012710527 0.025905291 0.020138583 19 1 -0.022385184 -0.023901950 0.003743632 20 1 -0.003201250 0.004266696 -0.020357289 21 1 0.018112424 -0.003078502 -0.004619677 22 1 0.018843923 -0.011110648 0.006583422 23 1 -0.006822676 -0.004426123 0.022119672 ------------------------------------------------------------------- Cartesian Forces: Max 0.083441531 RMS 0.029971826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.083491019 RMS 0.017340497 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 --- -0.02969 -0.00215 0.00361 0.00567 0.00787 Eigenvalues --- 0.00843 0.00946 0.01153 0.01385 0.01497 Eigenvalues --- 0.01662 0.01728 0.01908 0.02119 0.02627 Eigenvalues --- 0.03034 0.03178 0.03432 0.03647 0.03849 Eigenvalues --- 0.04064 0.04484 0.04854 0.05049 0.05413 Eigenvalues --- 0.06132 0.07413 0.07903 0.08062 0.08501 Eigenvalues --- 0.10235 0.10844 0.11649 0.12306 0.13713 Eigenvalues --- 0.13947 0.15324 0.16529 0.17242 0.24842 Eigenvalues --- 0.27597 0.32700 0.33607 0.35381 0.36313 Eigenvalues --- 0.38008 0.38157 0.39969 0.40157 0.40860 Eigenvalues --- 0.40974 0.41262 0.41697 0.42252 0.44016 Eigenvalues --- 0.46246 0.48086 0.50411 0.59358 0.65568 Eigenvalues --- 0.73729 1.19661 1.20749 Eigenvectors required to have negative eigenvalues: R8 R16 D17 D23 D24 1 -0.55041 -0.25038 -0.21297 0.20361 0.17478 D25 D7 D50 D80 D81 1 0.17270 0.16371 -0.15584 0.14276 -0.14118 RFO step: Lambda0=5.240229165D-03 Lambda=-1.31951719D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.312 Iteration 1 RMS(Cart)= 0.03769685 RMS(Int)= 0.00103308 Iteration 2 RMS(Cart)= 0.00102928 RMS(Int)= 0.00059452 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00059452 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70625 0.00147 0.00000 -0.02375 -0.02400 2.68225 R2 2.56459 0.05976 0.00000 0.01461 0.01397 2.57857 R3 2.53962 0.06900 0.00000 0.13251 0.13423 2.67385 R4 2.03497 0.02207 0.00000 0.01087 0.01087 2.04583 R5 2.57236 0.03960 0.00000 0.03171 0.03185 2.60422 R6 2.03429 0.01842 0.00000 0.01040 0.01040 2.04470 R7 2.81150 0.02045 0.00000 0.01002 0.01037 2.82188 R8 3.98173 0.03875 0.00000 -0.14308 -0.14422 3.83751 R9 2.03371 0.01992 0.00000 0.01045 0.01045 2.04416 R10 2.87866 0.02219 0.00000 0.00335 0.00367 2.88232 R11 2.04262 0.03199 0.00000 0.01771 0.01771 2.06033 R12 2.04232 0.03251 0.00000 0.01740 0.01740 2.05971 R13 2.80659 0.02063 0.00000 -0.00069 -0.00077 2.80582 R14 2.04572 0.03506 0.00000 0.02079 0.02079 2.06652 R15 2.04237 0.03291 0.00000 0.01735 0.01735 2.05972 R16 4.23189 0.08349 0.00000 0.11993 0.11690 4.34880 R17 2.66917 0.02988 0.00000 0.01494 0.01728 2.68645 R18 2.03649 0.02282 0.00000 0.01211 0.01211 2.04860 R19 2.65611 0.01107 0.00000 -0.00866 -0.00841 2.64770 R20 2.67423 0.01565 0.00000 0.00808 0.00835 2.68257 R21 2.59250 0.07261 0.00000 0.03978 0.03929 2.63180 R22 2.84370 0.02808 0.00000 0.01155 0.01144 2.85514 R23 2.04624 0.03980 0.00000 0.01910 0.01910 2.06534 R24 2.81827 0.02420 0.00000 0.00051 0.00043 2.81870 R25 2.05852 0.06612 0.00000 0.01332 0.01686 2.07537 R26 2.30231 0.00576 0.00000 0.00263 0.00263 2.30495 R27 2.30101 0.00638 0.00000 0.00134 0.00134 2.30235 A1 2.10719 -0.00575 0.00000 0.00155 0.00194 2.10913 A2 1.61410 0.01454 0.00000 0.02941 0.02868 1.64278 A3 2.08424 -0.00542 0.00000 -0.00487 -0.00484 2.07940 A4 2.09166 0.01114 0.00000 0.00320 0.00275 2.09441 A5 1.98682 -0.00023 0.00000 -0.01029 -0.00990 1.97693 A6 2.10815 0.00061 0.00000 -0.00091 -0.00090 2.10725 A7 2.09370 -0.00475 0.00000 0.00439 0.00429 2.09800 A8 2.08088 0.00406 0.00000 -0.00404 -0.00412 2.07676 A9 2.14706 0.00277 0.00000 -0.00725 -0.00896 2.13811 A10 1.42685 0.02258 0.00000 0.04168 0.04102 1.46788 A11 2.06475 -0.00242 0.00000 0.00195 0.00154 2.06629 A12 1.53018 0.00395 0.00000 0.03720 0.03803 1.56821 A13 2.07095 -0.00080 0.00000 0.00328 0.00296 2.07391 A14 1.79248 -0.01257 0.00000 -0.01822 -0.01805 1.77443 A15 2.02338 0.00108 0.00000 -0.00070 -0.00051 2.02287 A16 1.88852 -0.00004 0.00000 -0.00005 -0.00009 1.88843 A17 1.88708 -0.00047 0.00000 0.00183 0.00175 1.88883 A18 1.88251 0.00228 0.00000 -0.00214 -0.00227 1.88024 A19 1.89304 -0.00188 0.00000 0.00419 0.00421 1.89725 A20 1.88526 -0.00111 0.00000 -0.00345 -0.00342 1.88184 A21 2.02244 -0.00076 0.00000 -0.00195 -0.00222 2.02022 A22 1.88527 0.00163 0.00000 0.00003 0.00009 1.88536 A23 1.89256 0.00120 0.00000 0.00375 0.00383 1.89639 A24 1.88411 -0.00004 0.00000 -0.00275 -0.00270 1.88141 A25 1.88729 -0.00134 0.00000 0.00068 0.00078 1.88807 A26 1.88848 -0.00073 0.00000 0.00034 0.00030 1.88878 A27 2.15411 0.00082 0.00000 0.00392 0.00353 2.15764 A28 1.39795 0.01331 0.00000 0.00132 0.00061 1.39856 A29 2.06553 0.00049 0.00000 -0.00047 -0.00047 2.06506 A30 1.38730 -0.00124 0.00000 -0.00927 -0.00845 1.37885 A31 1.70657 0.00974 0.00000 -0.00876 -0.00944 1.69713 A32 2.06301 -0.00171 0.00000 -0.00411 -0.00393 2.05908 A33 1.98579 -0.00126 0.00000 0.02977 0.02957 2.01536 A34 2.02923 -0.01087 0.00000 -0.02018 -0.02033 2.00890 A35 1.88126 0.01282 0.00000 0.00318 0.00323 1.88449 A36 1.84015 -0.00690 0.00000 0.01860 0.01813 1.85829 A37 2.13091 0.00810 0.00000 0.00182 0.00177 2.13268 A38 2.28488 -0.02778 0.00000 -0.04796 -0.04765 2.23723 A39 1.86979 -0.00815 0.00000 -0.00808 -0.00792 1.86187 A40 1.67994 0.02143 0.00000 0.01427 0.01477 1.69471 A41 1.58875 0.01664 0.00000 0.02460 0.02438 1.61313 A42 1.97181 -0.01217 0.00000 -0.03194 -0.03145 1.94036 A43 1.95071 0.02511 0.00000 0.03904 0.03861 1.98932 A44 1.88683 -0.00931 0.00000 -0.00659 -0.00648 1.88035 A45 1.74389 0.00501 0.00000 0.04964 0.05006 1.79395 A46 1.60628 0.01378 0.00000 0.02621 0.02719 1.63347 A47 1.89527 0.00164 0.00000 0.00580 0.00546 1.90073 A48 2.04157 -0.00342 0.00000 0.00072 0.00087 2.04244 A49 2.34619 0.00174 0.00000 -0.00670 -0.00656 2.33964 A50 1.89137 0.00270 0.00000 0.00518 0.00490 1.89627 A51 2.03050 -0.00413 0.00000 -0.01019 -0.01006 2.02044 A52 2.36126 0.00140 0.00000 0.00494 0.00507 2.36633 A53 2.87820 -0.02832 0.00000 -0.10080 -0.10094 2.77726 A54 3.21886 0.00719 0.00000 0.06934 0.06801 3.28687 D1 0.03042 0.00071 0.00000 0.02618 0.02651 0.05693 D2 3.13930 -0.00205 0.00000 0.00627 0.00642 -3.13746 D3 -1.01460 0.01001 0.00000 0.04092 0.04092 -0.97368 D4 2.09428 0.00725 0.00000 0.02101 0.02084 2.11511 D5 -3.09614 0.00252 0.00000 0.03536 0.03534 -3.06080 D6 0.01274 -0.00024 0.00000 0.01546 0.01525 0.02800 D7 0.02549 0.01214 0.00000 0.00898 0.00872 0.03421 D8 -1.20144 0.00390 0.00000 0.02140 0.02052 -1.18092 D9 3.13102 -0.00148 0.00000 -0.01310 -0.01340 3.11763 D10 -3.13120 0.01018 0.00000 -0.00031 -0.00025 -3.13146 D11 1.92506 0.00194 0.00000 0.01210 0.01155 1.93661 D12 -0.02567 -0.00345 0.00000 -0.02239 -0.02237 -0.04803 D13 -0.09109 0.00258 0.00000 0.02240 0.02163 -0.06946 D14 -1.98344 0.01193 0.00000 0.02932 0.02911 -1.95433 D15 2.02410 -0.00087 0.00000 0.00593 0.00550 2.02960 D16 0.13176 0.00848 0.00000 0.01284 0.01297 0.14473 D17 -0.09415 -0.01344 0.00000 -0.06453 -0.06435 -0.15850 D18 1.33303 0.00600 0.00000 0.01071 0.01032 1.34335 D19 3.07900 0.00360 0.00000 0.01161 0.01133 3.09033 D20 3.07991 -0.01054 0.00000 -0.04492 -0.04466 3.03526 D21 -1.77609 0.00890 0.00000 0.03031 0.03001 -1.74607 D22 -0.03012 0.00651 0.00000 0.03122 0.03102 0.00090 D23 0.09688 0.01249 0.00000 0.06460 0.06415 0.16104 D24 2.21325 0.01616 0.00000 0.06129 0.06078 2.27403 D25 -2.03212 0.01457 0.00000 0.05817 0.05763 -1.97450 D26 -1.27498 -0.01690 0.00000 -0.01184 -0.01100 -1.28598 D27 0.84139 -0.01322 0.00000 -0.01514 -0.01437 0.82702 D28 2.87920 -0.01481 0.00000 -0.01827 -0.01752 2.86168 D29 -3.07638 -0.00465 0.00000 -0.01182 -0.01187 -3.08824 D30 -0.96001 -0.00097 0.00000 -0.01513 -0.01524 -0.97525 D31 1.07780 -0.00256 0.00000 -0.01825 -0.01839 1.05941 D32 -1.15981 0.00351 0.00000 0.00372 0.00264 -1.15717 D33 0.97409 -0.00823 0.00000 0.01089 0.00972 0.98382 D34 -3.12992 -0.00246 0.00000 -0.00517 -0.00576 -3.13568 D35 1.00168 0.00223 0.00000 -0.01727 -0.01703 0.98466 D36 3.13558 -0.00950 0.00000 -0.01010 -0.00994 3.12564 D37 -0.96843 -0.00374 0.00000 -0.02617 -0.02543 -0.99386 D38 3.07637 0.00136 0.00000 -0.00658 -0.00676 3.06961 D39 -1.07292 -0.01038 0.00000 0.00059 0.00032 -1.07260 D40 1.10625 -0.00461 0.00000 -0.01548 -0.01516 1.09109 D41 -0.03981 0.00003 0.00000 -0.02880 -0.02879 -0.06860 D42 2.07550 0.00071 0.00000 -0.03368 -0.03371 2.04179 D43 -2.16489 0.00137 0.00000 -0.03125 -0.03125 -2.19614 D44 -2.15939 -0.00239 0.00000 -0.02662 -0.02659 -2.18598 D45 -0.04408 -0.00172 0.00000 -0.03149 -0.03151 -0.07559 D46 1.99872 -0.00105 0.00000 -0.02907 -0.02905 1.96967 D47 2.08603 -0.00131 0.00000 -0.02361 -0.02356 2.06247 D48 -2.08185 -0.00063 0.00000 -0.02849 -0.02848 -2.11032 D49 -0.03905 0.00004 0.00000 -0.02607 -0.02601 -0.06506 D50 -0.01740 -0.01208 0.00000 -0.00557 -0.00557 -0.02296 D51 1.21493 0.00356 0.00000 -0.01266 -0.01284 1.20208 D52 0.97058 0.00876 0.00000 0.05074 0.05086 1.02144 D53 -3.12298 0.00148 0.00000 0.01641 0.01641 -3.10657 D54 -2.13333 -0.01365 0.00000 -0.00218 -0.00215 -2.13548 D55 -0.90100 0.00198 0.00000 -0.00927 -0.00943 -0.91043 D56 -1.14535 0.00719 0.00000 0.05412 0.05428 -1.09108 D57 1.04427 -0.00009 0.00000 0.01980 0.01983 1.06410 D58 2.11048 -0.01206 0.00000 -0.00148 -0.00148 2.10900 D59 -2.94038 0.00357 0.00000 -0.00857 -0.00876 -2.94914 D60 3.09846 0.00878 0.00000 0.05482 0.05495 -3.12978 D61 -0.99510 0.00150 0.00000 0.02050 0.02050 -0.97460 D62 0.94530 -0.00059 0.00000 -0.00291 -0.00310 0.94220 D63 -1.18740 0.00174 0.00000 -0.00002 0.00038 -1.18702 D64 -1.27033 0.00292 0.00000 -0.00997 -0.00975 -1.28008 D65 2.88015 0.00525 0.00000 -0.00709 -0.00627 2.87388 D66 2.98260 0.00530 0.00000 -0.00210 -0.00229 2.98031 D67 0.84989 0.00763 0.00000 0.00079 0.00119 0.85109 D68 0.01430 0.00868 0.00000 0.01113 0.01131 0.02561 D69 3.14017 0.00684 0.00000 0.00159 0.00172 -3.14129 D70 -0.00252 -0.00135 0.00000 0.00227 0.00243 -0.00009 D71 3.13007 -0.00424 0.00000 -0.00402 -0.00379 3.12628 D72 0.14541 -0.00516 0.00000 0.00763 0.00775 0.15316 D73 2.31352 0.01190 0.00000 0.03104 0.03098 2.34450 D74 0.64752 -0.00268 0.00000 -0.01283 -0.01429 0.63323 D75 -2.14866 -0.00536 0.00000 -0.00162 -0.00125 -2.14991 D76 0.01946 0.01169 0.00000 0.02180 0.02198 0.04143 D77 -1.64655 -0.00289 0.00000 -0.02207 -0.02330 -1.66984 D78 2.51103 -0.02862 0.00000 -0.03101 -0.03047 2.48056 D79 -1.60404 -0.01156 0.00000 -0.00760 -0.00725 -1.61129 D80 3.01314 -0.02614 0.00000 -0.05147 -0.05252 2.96062 D81 -2.14155 -0.00180 0.00000 -0.04098 -0.04067 -2.18222 D82 1.01966 0.00055 0.00000 -0.02921 -0.02893 0.99073 D83 -0.02157 -0.01292 0.00000 -0.02112 -0.02133 -0.04290 D84 3.13963 -0.01056 0.00000 -0.00935 -0.00958 3.13005 D85 1.66905 0.01430 0.00000 0.00108 0.00115 1.67020 D86 -1.45293 0.01665 0.00000 0.01285 0.01290 -1.44003 D87 2.16938 -0.01205 0.00000 -0.03477 -0.03487 2.13451 D88 -0.96074 -0.00833 0.00000 -0.02664 -0.02675 -0.98749 D89 -0.01133 -0.00692 0.00000 -0.01587 -0.01611 -0.02744 D90 -3.14145 -0.00321 0.00000 -0.00775 -0.00800 3.13374 D91 1.75361 0.00213 0.00000 0.04485 0.04541 1.79902 D92 -1.37650 0.00584 0.00000 0.05297 0.05352 -1.32299 Item Value Threshold Converged? Maximum Force 0.083491 0.000450 NO RMS Force 0.017340 0.000300 NO Maximum Displacement 0.197415 0.001800 NO RMS Displacement 0.037315 0.001200 NO Predicted change in Energy=-4.452722D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420495 -0.949206 1.160007 2 6 0 -0.267812 -0.522638 -0.185126 3 6 0 -1.318070 0.056468 -0.863898 4 6 0 -2.706646 0.090316 -0.315652 5 6 0 -2.861654 -0.357366 1.134166 6 6 0 -1.627036 -0.856760 1.790583 7 8 0 1.008634 2.389621 1.534221 8 6 0 -0.849596 1.698287 0.235558 9 6 0 -1.129289 1.378375 1.561832 10 6 0 0.531460 2.310791 0.219241 11 8 0 1.254452 2.749165 -0.659872 12 6 0 0.024971 1.830373 2.391421 13 8 0 0.304603 1.811743 3.577103 14 1 0 -1.334646 2.677657 0.227652 15 1 0 -0.846026 0.318957 1.621248 16 1 0 -3.076720 1.113265 -0.388645 17 1 0 -3.336901 -0.538123 -0.944811 18 1 0 -3.227336 0.494586 1.714092 19 1 0 -3.612510 -1.146275 1.177070 20 1 0 -1.146232 0.411401 -1.871181 21 1 0 0.692792 -0.604186 -0.676377 22 1 0 0.440969 -1.331169 1.692947 23 1 0 -1.702944 -1.215469 2.810770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419385 0.000000 3 C 2.431710 1.378091 0.000000 4 C 2.912844 2.518067 1.493273 0.000000 5 C 2.512012 2.914767 2.558549 1.525260 0.000000 6 C 1.364520 2.421271 2.824131 2.549262 1.484777 7 O 3.651056 3.614792 4.075308 4.744696 4.762890 8 C 2.836891 2.334085 2.030724 2.517546 3.013567 9 C 2.466066 2.721737 2.768978 2.769854 2.489334 10 C 3.524037 2.971643 3.110615 3.962568 4.412412 11 O 4.449197 3.639693 3.729627 4.783123 5.459986 12 C 3.072601 3.501568 3.943045 4.221111 3.833993 13 O 3.740448 4.464454 5.043466 5.213872 4.549523 14 H 3.854750 3.398589 2.839435 2.978573 3.516375 15 H 1.414941 2.074994 2.543163 2.695508 2.181151 16 H 3.702383 3.256925 2.106072 1.090279 2.127901 17 H 3.620039 3.161751 2.106126 1.089954 2.140252 18 H 3.204669 3.660677 3.237789 2.134107 1.093554 19 H 3.198139 3.664902 3.297969 2.139619 1.089955 20 H 3.400890 2.118215 1.081723 2.226580 3.544826 21 H 2.175029 1.082006 2.124898 3.488356 3.996633 22 H 1.082609 2.164082 3.399590 3.995319 3.488245 23 H 2.107271 3.393378 3.907574 3.533696 2.211324 6 7 8 9 10 6 C 0.000000 7 O 4.189448 0.000000 8 C 3.090434 2.370124 0.000000 9 C 2.301284 2.365185 1.392686 0.000000 10 C 4.142656 1.401100 1.510875 2.330244 0.000000 11 O 5.225935 2.236905 2.516576 3.535146 1.219725 12 C 3.211047 1.419557 2.330249 1.491590 2.281600 13 O 3.747504 2.236732 3.537085 2.511010 3.402315 14 H 3.875610 2.698342 1.092933 1.873591 1.901845 15 H 1.421605 2.781185 1.955172 1.098241 2.798302 16 H 3.275915 4.692186 2.385783 2.768957 3.850007 17 H 3.241536 5.796634 3.547040 3.850945 4.943233 18 H 2.095936 4.644024 3.047722 2.281681 4.434155 19 H 2.098172 5.829674 4.075742 3.562062 5.480988 20 H 3.904859 4.489273 2.486447 3.566637 3.285148 21 H 3.395775 3.734887 2.917527 3.501443 3.053727 22 H 2.123968 3.767190 3.600992 3.134411 3.929869 23 H 1.084073 4.688167 3.981192 2.935464 4.913562 11 12 13 14 15 11 O 0.000000 12 C 3.415580 0.000000 13 O 4.442176 1.218352 0.000000 14 H 2.737926 2.692275 3.828285 0.000000 15 H 3.939724 1.906877 2.716196 2.782863 0.000000 16 H 4.637756 4.226523 5.258171 2.421150 3.105895 17 H 5.654024 5.295509 6.263396 3.965469 3.677459 18 H 5.550248 3.580588 4.204795 3.249243 2.389582 19 H 6.498933 4.854519 5.463863 4.551101 3.161904 20 H 3.563102 4.642734 5.809447 3.094595 3.506527 21 H 3.400103 3.972964 4.907086 3.962104 2.915345 22 H 4.779816 3.264395 3.666952 4.622834 2.093900 23 H 6.042339 3.526854 3.712346 4.686638 2.122200 16 17 18 19 20 16 H 0.000000 17 H 1.761846 0.000000 18 H 2.197032 2.854516 0.000000 19 H 2.800725 2.224453 1.768948 0.000000 20 H 2.533241 2.561013 4.146335 4.219090 0.000000 21 H 4.152306 4.039164 4.721127 4.718554 2.416813 22 H 4.762607 4.675361 4.097596 4.090356 4.273029 23 H 4.188856 4.151266 2.539835 2.514003 4.987715 21 22 23 21 H 0.000000 22 H 2.491107 0.000000 23 H 4.274741 2.420595 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049543 0.559997 1.448019 2 6 0 -0.918276 -0.847346 1.318367 3 6 0 -1.394974 -1.499293 0.201738 4 6 0 -2.237929 -0.818837 -0.826012 5 6 0 -2.364441 0.694899 -0.688110 6 6 0 -1.708232 1.291213 0.502839 7 8 0 2.310839 0.191103 0.068901 8 6 0 0.275000 -0.759381 -0.685705 9 6 0 0.123695 0.624634 -0.720118 10 6 0 1.660304 -1.030855 -0.147209 11 8 0 2.292837 -2.045594 0.093491 12 6 0 1.408263 1.233535 -0.268494 13 8 0 1.827732 2.367195 -0.116039 14 1 0 0.602269 -0.885274 -1.720862 15 1 0 -0.389753 0.836634 0.227278 16 1 0 -1.813074 -1.028420 -1.807990 17 1 0 -3.235255 -1.257343 -0.793547 18 1 0 -1.923525 1.153692 -1.577470 19 1 0 -3.422479 0.955153 -0.659377 20 1 0 -1.232024 -2.565541 0.119949 21 1 0 -0.397138 -1.417569 2.075994 22 1 0 -0.599672 1.055244 2.299128 23 1 0 -1.803828 2.360405 0.654184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2908533 0.8141436 0.6171959 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 469.5541290835 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) = 0.207461376165 A.U. after 19 cycles Convg = 0.5060D-08 -V/T = 1.0044 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 0.044858428 -0.069088593 -0.063906850 2 6 0.009622546 -0.046542413 0.000039942 3 6 -0.004719084 0.037813753 0.023157448 4 6 0.011261157 -0.019208717 0.003840532 5 6 0.007618351 -0.020148057 -0.017116645 6 6 -0.049321045 -0.044545856 0.003367721 7 8 0.006549116 0.006708281 0.000244339 8 6 0.019001115 0.059485800 -0.017718878 9 6 0.014837766 0.066464480 0.051348363 10 6 0.023473819 -0.012923217 0.001734918 11 8 0.003377448 0.002154461 -0.001678313 12 6 0.009453655 0.015556076 -0.002037426 13 8 0.002063275 0.002133714 0.004186602 14 1 -0.046588151 0.010282953 -0.044095742 15 1 -0.017646009 0.015762054 0.056759168 16 1 -0.011176032 0.021860744 -0.004445212 17 1 -0.014284381 -0.014297428 -0.014686593 18 1 -0.009269594 0.019666015 0.016299781 19 1 -0.017652714 -0.018075591 0.002635853 20 1 -0.003576128 0.002136704 -0.016611156 21 1 0.013959543 -0.002535349 -0.003620298 22 1 0.014115788 -0.009204195 0.005280364 23 1 -0.005958868 -0.003455620 0.017022081 ------------------------------------------------------------------- Cartesian Forces: Max 0.069088593 RMS 0.025616832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068359996 RMS 0.014136346 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 --- -0.03993 0.00143 0.00362 0.00614 0.00832 Eigenvalues --- 0.00853 0.00939 0.01154 0.01384 0.01590 Eigenvalues --- 0.01707 0.01727 0.01904 0.02122 0.02627 Eigenvalues --- 0.03035 0.03174 0.03444 0.03683 0.03926 Eigenvalues --- 0.04063 0.04437 0.04863 0.05030 0.05410 Eigenvalues --- 0.06122 0.07400 0.07907 0.08158 0.08506 Eigenvalues --- 0.10232 0.10833 0.11632 0.12291 0.13625 Eigenvalues --- 0.13892 0.15300 0.16521 0.17204 0.24746 Eigenvalues --- 0.27466 0.32698 0.33567 0.35366 0.36304 Eigenvalues --- 0.37929 0.38083 0.39969 0.40156 0.40859 Eigenvalues --- 0.40971 0.41258 0.41689 0.42209 0.44013 Eigenvalues --- 0.46236 0.48079 0.50373 0.59109 0.65516 Eigenvalues --- 0.73250 1.19661 1.20747 Eigenvectors required to have negative eigenvalues: R8 D17 D23 R16 D24 1 -0.62197 -0.21607 0.20930 -0.18172 0.17901 D25 D81 D7 A53 D20 1 0.17684 -0.14544 0.14133 -0.14096 -0.13196 RFO step: Lambda0=1.584275587D-03 Lambda=-1.07828354D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.03646073 RMS(Int)= 0.00087951 Iteration 2 RMS(Cart)= 0.00083491 RMS(Int)= 0.00030901 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00030901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68225 -0.00093 0.00000 -0.00148 -0.00185 2.68040 R2 2.57857 0.04755 0.00000 0.00691 0.00611 2.58468 R3 2.67385 0.06168 0.00000 0.13662 0.13738 2.81123 R4 2.04583 0.01708 0.00000 0.01394 0.01394 2.05978 R5 2.60422 0.03253 0.00000 0.01007 0.00993 2.61415 R6 2.04470 0.01423 0.00000 0.01310 0.01310 2.05780 R7 2.82188 0.01536 0.00000 0.00281 0.00280 2.82468 R8 3.83751 0.02369 0.00000 0.06618 0.06606 3.90357 R9 2.04416 0.01560 0.00000 0.01448 0.01448 2.05864 R10 2.88232 0.01595 0.00000 0.00427 0.00420 2.88652 R11 2.06033 0.02460 0.00000 0.02190 0.02190 2.08223 R12 2.05971 0.02498 0.00000 0.02302 0.02302 2.08274 R13 2.80582 0.01507 0.00000 -0.00218 -0.00224 2.80358 R14 2.06652 0.02706 0.00000 0.02468 0.02468 2.09120 R15 2.05972 0.02535 0.00000 0.02298 0.02298 2.08269 R16 4.34880 0.06836 0.00000 0.16316 0.16142 4.51021 R17 2.68645 0.02488 0.00000 0.06852 0.07031 2.75676 R18 2.04860 0.01758 0.00000 0.01449 0.01449 2.06309 R19 2.64770 0.00792 0.00000 -0.00495 -0.00494 2.64275 R20 2.68257 0.01153 0.00000 0.00057 0.00062 2.68319 R21 2.63180 0.05634 0.00000 0.02762 0.02801 2.65981 R22 2.85514 0.02061 0.00000 0.01208 0.01204 2.86718 R23 2.06534 0.03021 0.00000 0.01615 0.01615 2.08149 R24 2.81870 0.01764 0.00000 0.01326 0.01328 2.83198 R25 2.07537 0.05270 0.00000 0.03145 0.03328 2.10866 R26 2.30495 0.00399 0.00000 0.00156 0.00156 2.30650 R27 2.30235 0.00452 0.00000 0.00102 0.00102 2.30337 A1 2.10913 -0.00438 0.00000 0.00130 0.00148 2.11061 A2 1.64278 0.01197 0.00000 0.01380 0.01358 1.65636 A3 2.07940 -0.00435 0.00000 -0.00756 -0.00759 2.07181 A4 2.09441 0.00870 0.00000 0.00643 0.00624 2.10065 A5 1.97693 -0.00029 0.00000 -0.00215 -0.00177 1.97516 A6 2.10725 0.00022 0.00000 0.00024 0.00023 2.10747 A7 2.09800 -0.00359 0.00000 -0.00758 -0.00757 2.09043 A8 2.07676 0.00324 0.00000 0.00746 0.00746 2.08422 A9 2.13811 0.00135 0.00000 -0.00244 -0.00254 2.13557 A10 1.46788 0.01932 0.00000 0.02462 0.02422 1.49210 A11 2.06629 -0.00188 0.00000 0.00385 0.00386 2.07015 A12 1.56821 0.00434 0.00000 0.01123 0.01133 1.57954 A13 2.07391 -0.00093 0.00000 -0.00305 -0.00309 2.07083 A14 1.77443 -0.01028 0.00000 -0.02157 -0.02133 1.75309 A15 2.02287 0.00097 0.00000 -0.00107 -0.00113 2.02174 A16 1.88843 -0.00018 0.00000 0.00071 0.00071 1.88914 A17 1.88883 -0.00023 0.00000 0.00007 0.00009 1.88892 A18 1.88024 0.00181 0.00000 0.00652 0.00642 1.88665 A19 1.89725 -0.00150 0.00000 -0.00322 -0.00309 1.89416 A20 1.88184 -0.00100 0.00000 -0.00322 -0.00322 1.87862 A21 2.02022 -0.00032 0.00000 0.00366 0.00359 2.02381 A22 1.88536 0.00113 0.00000 0.00404 0.00396 1.88932 A23 1.89639 0.00108 0.00000 -0.00086 -0.00073 1.89566 A24 1.88141 -0.00017 0.00000 -0.00252 -0.00250 1.87890 A25 1.88807 -0.00120 0.00000 -0.00412 -0.00411 1.88395 A26 1.88878 -0.00056 0.00000 -0.00039 -0.00041 1.88837 A27 2.15764 0.00027 0.00000 -0.00250 -0.00246 2.15518 A28 1.39856 0.01037 0.00000 -0.00261 -0.00286 1.39571 A29 2.06506 0.00050 0.00000 0.00726 0.00724 2.07231 A30 1.37885 -0.00081 0.00000 -0.00124 -0.00114 1.37771 A31 1.69713 0.00788 0.00000 -0.01393 -0.01382 1.68331 A32 2.05908 -0.00134 0.00000 -0.00508 -0.00512 2.05396 A33 2.01536 -0.00033 0.00000 0.00909 0.00916 2.02452 A34 2.00890 -0.01012 0.00000 -0.01941 -0.01962 1.98927 A35 1.88449 0.00974 0.00000 -0.00072 -0.00076 1.88373 A36 1.85829 -0.00493 0.00000 -0.01748 -0.01743 1.84086 A37 2.13268 0.00604 0.00000 0.00417 0.00398 2.13667 A38 2.23723 -0.02532 0.00000 -0.08644 -0.08598 2.15124 A39 1.86187 -0.00654 0.00000 -0.00475 -0.00486 1.85701 A40 1.69471 0.01894 0.00000 0.07066 0.07042 1.76514 A41 1.61313 0.01547 0.00000 0.05449 0.05408 1.66721 A42 1.94036 -0.01013 0.00000 -0.00795 -0.00757 1.93278 A43 1.98932 0.02112 0.00000 0.03723 0.03698 2.02630 A44 1.88035 -0.00727 0.00000 -0.01077 -0.01102 1.86933 A45 1.79395 0.00535 0.00000 0.05192 0.05221 1.84616 A46 1.63347 0.01202 0.00000 0.03724 0.03740 1.67088 A47 1.90073 0.00137 0.00000 0.00651 0.00638 1.90712 A48 2.04244 -0.00254 0.00000 -0.00282 -0.00276 2.03968 A49 2.33964 0.00112 0.00000 -0.00356 -0.00351 2.33613 A50 1.89627 0.00214 0.00000 0.00824 0.00822 1.90450 A51 2.02044 -0.00334 0.00000 -0.00570 -0.00569 2.01474 A52 2.36633 0.00116 0.00000 -0.00253 -0.00252 2.36381 A53 2.77726 -0.02521 0.00000 -0.05804 -0.05823 2.71903 A54 3.28687 0.00611 0.00000 0.04685 0.04695 3.33381 D1 0.05693 0.00122 0.00000 0.00544 0.00545 0.06239 D2 -3.13746 -0.00168 0.00000 0.00841 0.00828 -3.12918 D3 -0.97368 0.00881 0.00000 0.00115 0.00151 -0.97217 D4 2.11511 0.00591 0.00000 0.00411 0.00433 2.11944 D5 -3.06080 0.00273 0.00000 -0.00264 -0.00252 -3.06331 D6 0.02800 -0.00017 0.00000 0.00033 0.00030 0.02830 D7 0.03421 0.01065 0.00000 0.00084 0.00077 0.03497 D8 -1.18092 0.00378 0.00000 0.00337 0.00337 -1.17755 D9 3.11763 -0.00118 0.00000 -0.00597 -0.00595 3.11167 D10 -3.13146 0.00895 0.00000 0.00880 0.00868 -3.12277 D11 1.93661 0.00207 0.00000 0.01133 0.01128 1.94789 D12 -0.04803 -0.00289 0.00000 0.00199 0.00196 -0.04607 D13 -0.06946 0.00278 0.00000 0.01064 0.01062 -0.05884 D14 -1.95433 0.01060 0.00000 0.01815 0.01793 -1.93640 D15 2.02960 -0.00040 0.00000 -0.00538 -0.00529 2.02431 D16 0.14473 0.00742 0.00000 0.00213 0.00201 0.14674 D17 -0.15850 -0.01289 0.00000 -0.00769 -0.00764 -0.16614 D18 1.34335 0.00457 0.00000 0.02198 0.02171 1.36506 D19 3.09033 0.00316 0.00000 0.01049 0.01041 3.10074 D20 3.03526 -0.00982 0.00000 -0.01017 -0.01000 3.02526 D21 -1.74607 0.00764 0.00000 0.01950 0.01935 -1.72673 D22 0.00090 0.00623 0.00000 0.00800 0.00804 0.00895 D23 0.16104 0.01184 0.00000 0.00356 0.00352 0.16456 D24 2.27403 0.01471 0.00000 0.01186 0.01166 2.28569 D25 -1.97450 0.01332 0.00000 0.00848 0.00829 -1.96621 D26 -1.28598 -0.01380 0.00000 -0.03311 -0.03262 -1.31860 D27 0.82702 -0.01093 0.00000 -0.02481 -0.02448 0.80253 D28 2.86168 -0.01233 0.00000 -0.02819 -0.02785 2.83382 D29 -3.08824 -0.00433 0.00000 -0.01429 -0.01412 -3.10237 D30 -0.97525 -0.00146 0.00000 -0.00598 -0.00598 -0.98123 D31 1.05941 -0.00286 0.00000 -0.00937 -0.00936 1.05005 D32 -1.15717 0.00255 0.00000 0.01207 0.01175 -1.14542 D33 0.98382 -0.00668 0.00000 -0.00783 -0.00824 0.97558 D34 -3.13568 -0.00301 0.00000 -0.01485 -0.01528 3.13223 D35 0.98466 0.00204 0.00000 0.00651 0.00667 0.99133 D36 3.12564 -0.00720 0.00000 -0.01339 -0.01331 3.11233 D37 -0.99386 -0.00352 0.00000 -0.02041 -0.02035 -1.01421 D38 3.06961 0.00093 0.00000 0.00357 0.00365 3.07325 D39 -1.07260 -0.00830 0.00000 -0.01633 -0.01634 -1.08893 D40 1.09109 -0.00463 0.00000 -0.02336 -0.02337 1.06772 D41 -0.06860 -0.00031 0.00000 0.00202 0.00198 -0.06662 D42 2.04179 0.00011 0.00000 0.00425 0.00416 2.04595 D43 -2.19614 0.00064 0.00000 0.00554 0.00545 -2.19069 D44 -2.18598 -0.00211 0.00000 -0.00316 -0.00310 -2.18908 D45 -0.07559 -0.00169 0.00000 -0.00093 -0.00092 -0.07651 D46 1.96967 -0.00115 0.00000 0.00036 0.00037 1.97004 D47 2.06247 -0.00111 0.00000 -0.00117 -0.00111 2.06136 D48 -2.11032 -0.00069 0.00000 0.00106 0.00107 -2.10926 D49 -0.06506 -0.00016 0.00000 0.00235 0.00236 -0.06271 D50 -0.02296 -0.01079 0.00000 -0.00447 -0.00438 -0.02735 D51 1.20208 0.00174 0.00000 -0.00766 -0.00783 1.19425 D52 1.02144 0.00847 0.00000 0.03860 0.03812 1.05957 D53 -3.10657 0.00094 0.00000 0.00194 0.00189 -3.10468 D54 -2.13548 -0.01191 0.00000 -0.01022 -0.01001 -2.14549 D55 -0.91043 0.00062 0.00000 -0.01342 -0.01345 -0.92389 D56 -1.09108 0.00736 0.00000 0.03285 0.03250 -1.05857 D57 1.06410 -0.00017 0.00000 -0.00382 -0.00374 1.06036 D58 2.10900 -0.01053 0.00000 -0.00626 -0.00607 2.10294 D59 -2.94914 0.00200 0.00000 -0.00946 -0.00951 -2.95865 D60 -3.12978 0.00874 0.00000 0.03681 0.03644 -3.09334 D61 -0.97460 0.00121 0.00000 0.00014 0.00020 -0.97440 D62 0.94220 -0.00044 0.00000 0.00720 0.00724 0.94945 D63 -1.18702 0.00139 0.00000 0.00014 0.00033 -1.18668 D64 -1.28008 0.00288 0.00000 0.00846 0.00840 -1.27168 D65 2.87388 0.00471 0.00000 0.00140 0.00149 2.87538 D66 2.98031 0.00472 0.00000 0.01449 0.01445 2.99475 D67 0.85109 0.00655 0.00000 0.00744 0.00754 0.85862 D68 0.02561 0.00764 0.00000 0.01211 0.01219 0.03780 D69 -3.14129 0.00582 0.00000 0.01634 0.01633 -3.12496 D70 -0.00009 -0.00079 0.00000 0.00726 0.00748 0.00739 D71 3.12628 -0.00324 0.00000 0.00776 0.00793 3.13421 D72 0.15316 -0.00452 0.00000 -0.01304 -0.01272 0.14044 D73 2.34450 0.01028 0.00000 0.02111 0.02114 2.36565 D74 0.63323 -0.00268 0.00000 -0.03478 -0.03522 0.59800 D75 -2.14991 -0.00435 0.00000 -0.00335 -0.00310 -2.15300 D76 0.04143 0.01045 0.00000 0.03081 0.03077 0.07220 D77 -1.66984 -0.00250 0.00000 -0.02509 -0.02560 -1.69544 D78 2.48056 -0.02557 0.00000 -0.08206 -0.08205 2.39850 D79 -1.61129 -0.01077 0.00000 -0.04791 -0.04819 -1.65948 D80 2.96062 -0.02373 0.00000 -0.10380 -0.10455 2.85607 D81 -2.18222 -0.00293 0.00000 -0.00195 -0.00207 -2.18429 D82 0.99073 -0.00060 0.00000 -0.00727 -0.00725 0.98348 D83 -0.04290 -0.01141 0.00000 -0.02779 -0.02797 -0.07087 D84 3.13005 -0.00908 0.00000 -0.03311 -0.03315 3.09690 D85 1.67020 0.01264 0.00000 0.06264 0.06253 1.73273 D86 -1.44003 0.01497 0.00000 0.05732 0.05734 -1.38268 D87 2.13451 -0.01053 0.00000 -0.01788 -0.01790 2.11661 D88 -0.98749 -0.00731 0.00000 -0.01851 -0.01848 -1.00597 D89 -0.02744 -0.00644 0.00000 -0.02499 -0.02516 -0.05259 D90 3.13374 -0.00322 0.00000 -0.02562 -0.02574 3.10801 D91 1.79902 0.00233 0.00000 0.04139 0.04155 1.84057 D92 -1.32299 0.00555 0.00000 0.04076 0.04097 -1.28202 Item Value Threshold Converged? Maximum Force 0.068360 0.000450 NO RMS Force 0.014136 0.000300 NO Maximum Displacement 0.171992 0.001800 NO RMS Displacement 0.036186 0.001200 NO Predicted change in Energy=-4.703006D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433388 -0.997093 1.149838 2 6 0 -0.274653 -0.547521 -0.186040 3 6 0 -1.320650 0.060608 -0.856650 4 6 0 -2.711162 0.092520 -0.309153 5 6 0 -2.870145 -0.386652 1.132483 6 6 0 -1.642450 -0.906963 1.782926 7 8 0 1.034694 2.444647 1.536586 8 6 0 -0.831132 1.741760 0.239316 9 6 0 -1.106108 1.409753 1.579183 10 6 0 0.560694 2.345611 0.224612 11 8 0 1.293493 2.759641 -0.659313 12 6 0 0.051168 1.893148 2.399487 13 8 0 0.330826 1.902757 3.585824 14 1 0 -1.363934 2.701100 0.144230 15 1 0 -0.867106 0.324281 1.677979 16 1 0 -3.081388 1.128642 -0.368251 17 1 0 -3.351109 -0.528220 -0.957117 18 1 0 -3.238684 0.461116 1.740813 19 1 0 -3.630899 -1.183733 1.156368 20 1 0 -1.148980 0.427271 -1.868007 21 1 0 0.693594 -0.638907 -0.675870 22 1 0 0.432687 -1.404171 1.671637 23 1 0 -1.731399 -1.289783 2.801472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418408 0.000000 3 C 2.435561 1.383346 0.000000 4 C 2.916190 2.522179 1.494755 0.000000 5 C 2.512115 2.915641 2.560786 1.527481 0.000000 6 C 1.367755 2.424231 2.829684 2.553020 1.483589 7 O 3.761703 3.692547 4.118114 4.792775 4.840178 8 C 2.913514 2.394035 2.065682 2.560336 3.079848 9 C 2.535704 2.763739 2.792759 2.806620 2.557038 10 C 3.608033 3.039186 3.151162 4.008287 4.478856 11 O 4.513114 3.690582 3.762641 4.824252 5.517752 12 C 3.185892 3.570431 3.980266 4.267254 3.916230 13 O 3.863571 4.538439 5.084925 5.263221 4.637509 14 H 3.943830 3.442260 2.824152 2.970736 3.574848 15 H 1.487640 2.141403 2.588352 2.720836 2.194346 16 H 3.719576 3.274215 2.116466 1.101866 2.143116 17 H 3.629352 3.171673 2.116500 1.102138 2.148906 18 H 3.216412 3.676355 3.253624 2.148605 1.106615 19 H 3.202960 3.670315 3.307246 2.149998 1.102114 20 H 3.412956 2.131591 1.089384 2.232151 3.553566 21 H 2.175223 1.088939 2.139902 3.501690 4.004250 22 H 1.089988 2.164519 3.407639 4.005921 3.497818 23 H 2.120942 3.405626 3.920985 3.542130 2.213122 6 7 8 9 10 6 C 0.000000 7 O 4.296635 0.000000 8 C 3.171231 2.378711 0.000000 9 C 2.386703 2.378203 1.407510 0.000000 10 C 4.226277 1.398484 1.517244 2.342844 0.000000 11 O 5.294175 2.233421 2.521438 3.548401 1.220550 12 C 3.330032 1.419885 2.338314 1.498618 2.279127 13 O 3.877987 2.233485 3.546150 2.516831 3.398044 14 H 3.972533 2.785289 1.101478 1.947599 1.958833 15 H 1.458813 2.851804 2.019973 1.115854 2.869958 16 H 3.292689 4.722542 2.410125 2.788056 3.885519 17 H 3.251277 5.855917 3.596463 3.902383 4.995757 18 H 2.102707 4.715704 3.113013 2.339640 4.503937 19 H 2.103118 5.922623 4.151890 3.644107 5.558227 20 H 3.918292 4.519899 2.503941 3.584722 3.313920 21 H 3.402152 3.810461 2.971520 3.538530 3.120236 22 H 2.136772 3.897955 3.680444 3.208521 4.021334 23 H 1.091741 4.816344 4.070058 3.028609 5.010985 11 12 13 14 15 11 O 0.000000 12 C 3.413275 0.000000 13 O 4.436459 1.218891 0.000000 14 H 2.776874 2.782352 3.918434 0.000000 15 H 4.007756 1.955798 2.750727 2.872019 0.000000 16 H 4.678083 4.249441 5.279883 2.384305 3.120432 17 H 5.698337 5.357733 6.332820 3.948461 3.720317 18 H 5.620005 3.647971 4.268933 3.328858 2.376352 19 H 6.564796 4.956829 5.578883 4.610367 3.191353 20 H 3.586999 4.669117 5.840476 3.043946 3.558662 21 H 3.451127 4.035075 4.975308 4.007697 2.983978 22 H 4.848882 3.398181 3.822337 4.734350 2.162649 23 H 6.125752 3.670175 3.880758 4.808649 2.148125 16 17 18 19 20 16 H 0.000000 17 H 1.778962 0.000000 18 H 2.217766 2.875805 0.000000 19 H 2.823740 2.230426 1.789116 0.000000 20 H 2.544679 2.567500 4.170323 4.231088 0.000000 21 H 4.179635 4.055980 4.744809 4.728126 2.439878 22 H 4.788007 4.689856 4.118621 4.102051 4.287765 23 H 4.209322 4.162983 2.542155 2.515097 5.009144 21 22 23 21 H 0.000000 22 H 2.482840 0.000000 23 H 4.289072 2.443947 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130247 0.546067 1.465784 2 6 0 -0.970311 -0.855255 1.315451 3 6 0 -1.405524 -1.497992 0.170407 4 6 0 -2.240394 -0.813194 -0.863197 5 6 0 -2.400296 0.696709 -0.696393 6 6 0 -1.782146 1.284989 0.517219 7 8 0 2.349795 0.189835 0.082737 8 6 0 0.314295 -0.758085 -0.702407 9 6 0 0.156036 0.640419 -0.717418 10 6 0 1.695274 -1.026817 -0.134333 11 8 0 2.317259 -2.042819 0.131404 12 6 0 1.454507 1.235827 -0.264299 13 8 0 1.887629 2.365739 -0.118008 14 1 0 0.591272 -0.952081 -1.750693 15 1 0 -0.411408 0.891513 0.209993 16 1 0 -1.790386 -1.002675 -1.850972 17 1 0 -3.241546 -1.274040 -0.858399 18 1 0 -1.948887 1.192366 -1.576819 19 1 0 -3.475800 0.936869 -0.680051 20 1 0 -1.230491 -2.568965 0.074812 21 1 0 -0.458206 -1.426988 2.087887 22 1 0 -0.709587 1.029407 2.347544 23 1 0 -1.909604 2.356553 0.682755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2834126 0.7838156 0.6015357 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 466.2331750597 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) = 0.159313163381 A.U. after 17 cycles Convg = 0.7566D-08 -V/T = 1.0034 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 0.029886196 -0.053995538 -0.045510205 2 6 0.000602181 -0.030837257 -0.009174513 3 6 0.002864110 0.024341311 0.021603816 4 6 0.008940838 -0.015007360 0.002262942 5 6 0.003774982 -0.014225329 -0.013410835 6 6 -0.033696091 -0.039782432 -0.000720516 7 8 0.003866573 0.004329666 0.000640128 8 6 0.014003620 0.058800539 0.007785926 9 6 0.029871812 0.045462658 0.027348777 10 6 0.015002435 -0.010336020 0.001284140 11 8 0.001861142 0.001046579 -0.000971601 12 6 0.006498334 0.010865021 -0.004188803 13 8 0.000960258 0.001933952 0.002328750 14 1 -0.036319044 -0.003117189 -0.041018479 15 1 -0.022844794 0.023532250 0.050656143 16 1 -0.007866958 0.013600438 -0.002949084 17 1 -0.008839301 -0.008668312 -0.009965218 18 1 -0.005668119 0.012142099 0.010583527 19 1 -0.011772221 -0.011052584 0.001995978 20 1 -0.003789599 0.000889816 -0.010391696 21 1 0.008735867 -0.001564470 -0.002124357 22 1 0.008639361 -0.006507510 0.003266381 23 1 -0.004711582 -0.001850329 0.010668798 ------------------------------------------------------------------- Cartesian Forces: Max 0.058800539 RMS 0.019993294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053207145 RMS 0.010219826 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 --- -0.04618 0.00236 0.00344 0.00685 0.00838 Eigenvalues --- 0.00905 0.01081 0.01169 0.01373 0.01654 Eigenvalues --- 0.01685 0.01901 0.02051 0.02188 0.02627 Eigenvalues --- 0.03051 0.03172 0.03452 0.03687 0.03931 Eigenvalues --- 0.04064 0.04589 0.04800 0.05051 0.05384 Eigenvalues --- 0.06112 0.07392 0.07801 0.07949 0.08495 Eigenvalues --- 0.10184 0.10802 0.11609 0.12084 0.12666 Eigenvalues --- 0.13827 0.15284 0.16443 0.17189 0.24035 Eigenvalues --- 0.27320 0.32695 0.33481 0.35373 0.36291 Eigenvalues --- 0.37916 0.38026 0.39969 0.40156 0.40862 Eigenvalues --- 0.40933 0.41255 0.41691 0.42213 0.43992 Eigenvalues --- 0.46221 0.48033 0.50347 0.58552 0.65404 Eigenvalues --- 0.72966 1.19661 1.20742 Eigenvectors required to have negative eigenvalues: R8 R16 D17 D23 D24 1 -0.65359 -0.20138 -0.19874 0.19208 0.16078 D25 D81 A53 D80 D7 1 0.16023 -0.13560 -0.13261 0.13126 0.12426 RFO step: Lambda0=1.867143022D-03 Lambda=-8.42446191D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.03951387 RMS(Int)= 0.00114152 Iteration 2 RMS(Cart)= 0.00119243 RMS(Int)= 0.00048064 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00048064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68040 0.00122 0.00000 -0.01490 -0.01492 2.66548 R2 2.58468 0.02862 0.00000 0.01551 0.01486 2.59954 R3 2.81123 0.05077 0.00000 0.16380 0.16493 2.97616 R4 2.05978 0.01086 0.00000 0.01019 0.01019 2.06997 R5 2.61415 0.01412 0.00000 0.01588 0.01593 2.63008 R6 2.05780 0.00885 0.00000 0.01016 0.01016 2.06796 R7 2.82468 0.00819 0.00000 0.00283 0.00304 2.82772 R8 3.90357 0.01920 0.00000 -0.07127 -0.07197 3.83160 R9 2.05864 0.00935 0.00000 0.01067 0.01067 2.06931 R10 2.88652 0.00863 0.00000 -0.00189 -0.00184 2.88468 R11 2.08223 0.01559 0.00000 0.01776 0.01776 2.09998 R12 2.08274 0.01587 0.00000 0.01788 0.01788 2.10062 R13 2.80358 0.00964 0.00000 0.00055 0.00036 2.80394 R14 2.09120 0.01701 0.00000 0.01939 0.01939 2.11059 R15 2.08269 0.01616 0.00000 0.01788 0.01788 2.10057 R16 4.51021 0.05321 0.00000 0.11326 0.11093 4.62114 R17 2.75676 0.02184 0.00000 0.05371 0.05590 2.81265 R18 2.06309 0.01099 0.00000 0.01119 0.01119 2.07428 R19 2.64275 0.00438 0.00000 -0.00606 -0.00584 2.63691 R20 2.68319 0.00623 0.00000 0.00453 0.00472 2.68791 R21 2.65981 0.03327 0.00000 0.03170 0.03133 2.69114 R22 2.86718 0.01224 0.00000 0.00657 0.00652 2.87370 R23 2.08149 0.01839 0.00000 0.01134 0.01134 2.09283 R24 2.83198 0.01067 0.00000 -0.00028 -0.00037 2.83161 R25 2.10866 0.03406 0.00000 0.03221 0.03487 2.14353 R26 2.30650 0.00218 0.00000 0.00169 0.00169 2.30820 R27 2.30337 0.00250 0.00000 0.00076 0.00076 2.30414 A1 2.11061 -0.00319 0.00000 -0.00132 -0.00105 2.10956 A2 1.65636 0.00799 0.00000 0.02312 0.02261 1.67897 A3 2.07181 -0.00236 0.00000 -0.00307 -0.00302 2.06880 A4 2.10065 0.00554 0.00000 0.00427 0.00392 2.10457 A5 1.97516 -0.00077 0.00000 -0.01155 -0.01102 1.96414 A6 2.10747 0.00016 0.00000 -0.00136 -0.00161 2.10587 A7 2.09043 -0.00233 0.00000 0.00045 0.00049 2.09092 A8 2.08422 0.00207 0.00000 0.00005 0.00008 2.08430 A9 2.13557 0.00158 0.00000 -0.00463 -0.00610 2.12947 A10 1.49210 0.01434 0.00000 0.04798 0.04749 1.53959 A11 2.07015 -0.00150 0.00000 0.00190 0.00168 2.07183 A12 1.57954 0.00364 0.00000 0.02793 0.02823 1.60777 A13 2.07083 -0.00140 0.00000 -0.00466 -0.00500 2.06582 A14 1.75309 -0.00752 0.00000 -0.01792 -0.01762 1.73547 A15 2.02174 0.00115 0.00000 -0.00161 -0.00146 2.02028 A16 1.88914 0.00011 0.00000 0.00238 0.00234 1.89148 A17 1.88892 -0.00072 0.00000 -0.00009 -0.00014 1.88878 A18 1.88665 0.00091 0.00000 -0.00020 -0.00037 1.88629 A19 1.89416 -0.00075 0.00000 0.00451 0.00459 1.89875 A20 1.87862 -0.00084 0.00000 -0.00542 -0.00540 1.87322 A21 2.02381 -0.00115 0.00000 -0.00004 -0.00031 2.02350 A22 1.88932 0.00110 0.00000 -0.00028 -0.00023 1.88909 A23 1.89566 0.00104 0.00000 0.00499 0.00511 1.90076 A24 1.87890 0.00011 0.00000 -0.00169 -0.00162 1.87729 A25 1.88395 -0.00042 0.00000 -0.00155 -0.00148 1.88247 A26 1.88837 -0.00070 0.00000 -0.00164 -0.00169 1.88669 A27 2.15518 -0.00010 0.00000 -0.00071 -0.00139 2.15379 A28 1.39571 0.00644 0.00000 0.01596 0.01544 1.41115 A29 2.07231 0.00085 0.00000 0.00372 0.00383 2.07613 A30 1.37771 0.00035 0.00000 0.00693 0.00740 1.38510 A31 1.68331 0.00469 0.00000 0.01018 0.01066 1.69397 A32 2.05396 -0.00124 0.00000 -0.00502 -0.00503 2.04893 A33 2.02452 0.00021 0.00000 0.00674 0.00663 2.03116 A34 1.98927 -0.00836 0.00000 -0.03489 -0.03515 1.95413 A35 1.88373 0.00513 0.00000 0.00073 0.00069 1.88442 A36 1.84086 -0.00323 0.00000 0.01516 0.01515 1.85601 A37 2.13667 0.00290 0.00000 -0.00635 -0.00638 2.13028 A38 2.15124 -0.02185 0.00000 -0.09611 -0.09598 2.05527 A39 1.85701 -0.00398 0.00000 -0.00747 -0.00767 1.84934 A40 1.76514 0.01615 0.00000 0.05551 0.05623 1.82137 A41 1.66721 0.01386 0.00000 0.05609 0.05492 1.72213 A42 1.93278 -0.00729 0.00000 -0.03109 -0.03084 1.90194 A43 2.02630 0.01596 0.00000 0.05035 0.05011 2.07641 A44 1.86933 -0.00495 0.00000 -0.00632 -0.00619 1.86314 A45 1.84616 0.00661 0.00000 0.03969 0.03982 1.88598 A46 1.67088 0.01017 0.00000 0.02946 0.02979 1.70067 A47 1.90712 0.00106 0.00000 0.00524 0.00499 1.91210 A48 2.03968 -0.00148 0.00000 0.00008 0.00019 2.03987 A49 2.33613 0.00038 0.00000 -0.00551 -0.00541 2.33073 A50 1.90450 0.00195 0.00000 0.00501 0.00468 1.90918 A51 2.01474 -0.00242 0.00000 -0.00711 -0.00695 2.00779 A52 2.36381 0.00043 0.00000 0.00205 0.00221 2.36603 A53 2.71903 -0.02012 0.00000 -0.09142 -0.09087 2.62816 A54 3.33381 0.00601 0.00000 0.02604 0.02574 3.35956 D1 0.06239 0.00136 0.00000 0.01410 0.01420 0.07659 D2 -3.12918 -0.00097 0.00000 -0.00585 -0.00584 -3.13502 D3 -0.97217 0.00563 0.00000 0.02282 0.02313 -0.94904 D4 2.11944 0.00330 0.00000 0.00287 0.00309 2.12254 D5 -3.06331 0.00210 0.00000 0.02236 0.02234 -3.04098 D6 0.02830 -0.00023 0.00000 0.00241 0.00230 0.03060 D7 0.03497 0.00796 0.00000 0.03913 0.03897 0.07394 D8 -1.17755 0.00250 0.00000 0.01764 0.01721 -1.16034 D9 3.11167 -0.00115 0.00000 0.00142 0.00121 3.11288 D10 -3.12277 0.00713 0.00000 0.03067 0.03060 -3.09217 D11 1.94789 0.00167 0.00000 0.00918 0.00884 1.95673 D12 -0.04607 -0.00197 0.00000 -0.00704 -0.00716 -0.05324 D13 -0.05884 0.00195 0.00000 0.02174 0.02115 -0.03769 D14 -1.93640 0.00709 0.00000 0.02841 0.02846 -1.90794 D15 2.02431 -0.00033 0.00000 0.01323 0.01283 2.03713 D16 0.14674 0.00481 0.00000 0.01991 0.02014 0.16688 D17 -0.16614 -0.01023 0.00000 -0.06420 -0.06400 -0.23013 D18 1.36506 0.00306 0.00000 0.00005 -0.00030 1.36477 D19 3.10074 0.00222 0.00000 0.00556 0.00556 3.10630 D20 3.02526 -0.00779 0.00000 -0.04434 -0.04405 2.98121 D21 -1.72673 0.00551 0.00000 0.01991 0.01966 -1.70707 D22 0.00895 0.00467 0.00000 0.02542 0.02551 0.03446 D23 0.16456 0.00921 0.00000 0.05875 0.05851 0.22307 D24 2.28569 0.01128 0.00000 0.05921 0.05883 2.34452 D25 -1.96621 0.00996 0.00000 0.05403 0.05363 -1.91258 D26 -1.31860 -0.01001 0.00000 -0.01606 -0.01544 -1.33404 D27 0.80253 -0.00795 0.00000 -0.01560 -0.01512 0.78741 D28 2.83382 -0.00926 0.00000 -0.02078 -0.02032 2.81350 D29 -3.10237 -0.00325 0.00000 -0.01059 -0.01035 -3.11272 D30 -0.98123 -0.00119 0.00000 -0.01012 -0.01004 -0.99127 D31 1.05005 -0.00250 0.00000 -0.01531 -0.01524 1.03482 D32 -1.14542 0.00154 0.00000 0.01031 0.00962 -1.13580 D33 0.97558 -0.00486 0.00000 0.00932 0.00825 0.98383 D34 3.13223 -0.00406 0.00000 -0.01851 -0.01829 3.11394 D35 0.99133 0.00224 0.00000 0.00130 0.00171 0.99304 D36 3.11233 -0.00416 0.00000 0.00032 0.00035 3.11267 D37 -1.01421 -0.00336 0.00000 -0.02752 -0.02620 -1.04041 D38 3.07325 0.00074 0.00000 0.00055 0.00043 3.07369 D39 -1.08893 -0.00565 0.00000 -0.00044 -0.00093 -1.08987 D40 1.06772 -0.00486 0.00000 -0.02827 -0.02748 1.04024 D41 -0.06662 -0.00005 0.00000 -0.00803 -0.00808 -0.07470 D42 2.04595 0.00015 0.00000 -0.01048 -0.01057 2.03538 D43 -2.19069 0.00049 0.00000 -0.00986 -0.00991 -2.20060 D44 -2.18908 -0.00168 0.00000 -0.00988 -0.00984 -2.19893 D45 -0.07651 -0.00148 0.00000 -0.01232 -0.01233 -0.08885 D46 1.97004 -0.00114 0.00000 -0.01171 -0.01168 1.95836 D47 2.06136 -0.00078 0.00000 -0.00576 -0.00570 2.05565 D48 -2.10926 -0.00058 0.00000 -0.00821 -0.00819 -2.11745 D49 -0.06271 -0.00024 0.00000 -0.00759 -0.00754 -0.07025 D50 -0.02735 -0.00830 0.00000 -0.03986 -0.03976 -0.06711 D51 1.19425 0.00026 0.00000 -0.01373 -0.01381 1.18044 D52 1.05957 0.00817 0.00000 0.03494 0.03477 1.09434 D53 -3.10468 0.00065 0.00000 -0.00282 -0.00285 -3.10754 D54 -2.14549 -0.00903 0.00000 -0.03817 -0.03803 -2.18351 D55 -0.92389 -0.00047 0.00000 -0.01205 -0.01207 -0.93596 D56 -1.05857 0.00744 0.00000 0.03663 0.03651 -1.02206 D57 1.06036 -0.00008 0.00000 -0.00114 -0.00112 1.05925 D58 2.10294 -0.00805 0.00000 -0.03456 -0.03445 2.06849 D59 -2.95865 0.00051 0.00000 -0.00844 -0.00850 -2.96714 D60 -3.09334 0.00842 0.00000 0.04024 0.04009 -3.05325 D61 -0.97440 0.00090 0.00000 0.00247 0.00246 -0.97194 D62 0.94945 0.00004 0.00000 0.00157 0.00109 0.95053 D63 -1.18668 0.00056 0.00000 -0.00263 -0.00244 -1.18913 D64 -1.27168 0.00272 0.00000 0.01098 0.01089 -1.26079 D65 2.87538 0.00325 0.00000 0.00678 0.00736 2.88274 D66 2.99475 0.00394 0.00000 0.01336 0.01300 3.00775 D67 0.85862 0.00447 0.00000 0.00916 0.00947 0.86809 D68 0.03780 0.00588 0.00000 0.01859 0.01888 0.05667 D69 -3.12496 0.00466 0.00000 0.01063 0.01090 -3.11405 D70 0.00739 -0.00004 0.00000 0.00217 0.00230 0.00968 D71 3.13421 -0.00156 0.00000 -0.00050 -0.00040 3.13381 D72 0.14044 -0.00417 0.00000 -0.00887 -0.00867 0.13177 D73 2.36565 0.00757 0.00000 0.02928 0.02926 2.39490 D74 0.59800 -0.00436 0.00000 -0.01570 -0.01667 0.58134 D75 -2.15300 -0.00314 0.00000 -0.00610 -0.00567 -2.15868 D76 0.07220 0.00860 0.00000 0.03205 0.03225 0.10446 D77 -1.69544 -0.00333 0.00000 -0.01293 -0.01367 -1.70911 D78 2.39850 -0.02233 0.00000 -0.08267 -0.08206 2.31644 D79 -1.65948 -0.01059 0.00000 -0.04452 -0.04413 -1.70361 D80 2.85607 -0.02253 0.00000 -0.08950 -0.09005 2.76601 D81 -2.18429 -0.00317 0.00000 -0.04218 -0.04225 -2.22654 D82 0.98348 -0.00162 0.00000 -0.03247 -0.03257 0.95091 D83 -0.07087 -0.00921 0.00000 -0.03258 -0.03288 -0.10375 D84 3.09690 -0.00766 0.00000 -0.02287 -0.02320 3.07369 D85 1.73273 0.01168 0.00000 0.04303 0.04372 1.77645 D86 -1.38268 0.01322 0.00000 0.05274 0.05340 -1.32929 D87 2.11661 -0.00799 0.00000 -0.03326 -0.03339 2.08322 D88 -1.00597 -0.00600 0.00000 -0.02972 -0.02979 -1.03577 D89 -0.05259 -0.00568 0.00000 -0.02275 -0.02300 -0.07559 D90 3.10801 -0.00369 0.00000 -0.01920 -0.01940 3.08861 D91 1.84057 0.00398 0.00000 0.02882 0.02911 1.86968 D92 -1.28202 0.00597 0.00000 0.03236 0.03271 -1.24930 Item Value Threshold Converged? Maximum Force 0.053207 0.000450 NO RMS Force 0.010220 0.000300 NO Maximum Displacement 0.219211 0.001800 NO RMS Displacement 0.039199 0.001200 NO Predicted change in Energy=-3.797320D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441861 -1.048745 1.130368 2 6 0 -0.277278 -0.569959 -0.186151 3 6 0 -1.310249 0.104659 -0.830280 4 6 0 -2.709368 0.105339 -0.299643 5 6 0 -2.877904 -0.410804 1.127035 6 6 0 -1.652403 -0.940246 1.774680 7 8 0 1.046671 2.494861 1.527040 8 6 0 -0.820906 1.751548 0.246492 9 6 0 -1.086179 1.432918 1.608891 10 6 0 0.578509 2.346112 0.220971 11 8 0 1.314626 2.727080 -0.676203 12 6 0 0.065599 1.961798 2.408241 13 8 0 0.350188 2.018758 3.592491 14 1 0 -1.399324 2.678079 0.063516 15 1 0 -0.874693 0.328707 1.759370 16 1 0 -3.098091 1.145686 -0.338120 17 1 0 -3.339138 -0.508748 -0.979308 18 1 0 -3.257884 0.427678 1.759468 19 1 0 -3.641216 -1.218852 1.129892 20 1 0 -1.136533 0.492001 -1.839678 21 1 0 0.691801 -0.670851 -0.684383 22 1 0 0.422583 -1.489302 1.638801 23 1 0 -1.752982 -1.347901 2.788862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410512 0.000000 3 C 2.434867 1.391776 0.000000 4 C 2.918635 2.526652 1.496366 0.000000 5 C 2.518190 2.917711 2.560141 1.526505 0.000000 6 C 1.375617 2.423415 2.827492 2.552105 1.483780 7 O 3.863964 3.752464 4.101841 4.811903 4.899508 8 C 2.960836 2.423243 2.027594 2.564090 3.111649 9 C 2.608213 2.808560 2.786401 2.835438 2.615678 10 C 3.659673 3.066202 3.113945 4.012760 4.513128 11 O 4.539361 3.693884 3.713597 4.817453 5.538528 12 C 3.309659 3.641185 3.978686 4.298781 3.991859 13 O 4.012352 4.623128 5.097228 5.307614 4.733056 14 H 3.993009 3.445442 2.725674 2.909827 3.585871 15 H 1.574916 2.224761 2.635564 2.766851 2.227011 16 H 3.745335 3.305075 2.126579 1.111264 2.148912 17 H 3.624436 3.163515 2.124821 1.111601 2.158474 18 H 3.241231 3.696583 3.256443 2.155159 1.116875 19 H 3.203874 3.670029 3.320747 2.159952 1.111574 20 H 3.417256 2.144815 1.095032 2.234956 3.556517 21 H 2.172859 1.094317 2.151954 3.509765 4.011440 22 H 1.095381 2.159965 3.411713 4.013673 3.509740 23 H 2.135213 3.410806 3.924810 3.544778 2.214785 6 7 8 9 10 6 C 0.000000 7 O 4.375647 0.000000 8 C 3.205075 2.383309 0.000000 9 C 2.445405 2.384003 1.424088 0.000000 10 C 4.265106 1.395392 1.520697 2.351899 0.000000 11 O 5.315955 2.231593 2.522603 3.558142 1.221444 12 C 3.431442 1.422383 2.345902 1.498422 2.279238 13 O 4.008805 2.231109 3.555077 2.518140 3.395060 14 H 4.010537 2.856284 1.107478 2.009146 2.011670 15 H 1.488392 2.904795 2.077540 1.134306 2.923763 16 H 3.302279 4.741112 2.427841 2.814452 3.907812 17 H 3.258176 5.876969 3.599030 3.942672 4.993882 18 H 2.109269 4.780843 3.159208 2.397808 4.556893 19 H 2.109206 5.993803 4.190206 3.713427 5.598320 20 H 3.921867 4.484710 2.457272 3.574981 3.259659 21 H 3.408058 3.877894 3.003802 3.584154 3.151915 22 H 2.150697 4.034294 3.740040 3.288864 4.092060 23 H 1.097663 4.919051 4.115702 3.093527 5.067114 11 12 13 14 15 11 O 0.000000 12 C 3.414604 0.000000 13 O 4.433239 1.219296 0.000000 14 H 2.813380 2.856010 3.993640 0.000000 15 H 4.059227 1.993030 2.777938 2.944606 0.000000 16 H 4.699700 4.268193 5.301187 2.322789 3.163924 17 H 5.676265 5.401048 6.395370 3.873787 3.778251 18 H 5.668121 3.717522 4.348528 3.375619 2.385245 19 H 6.587316 5.048880 5.698932 4.620531 3.231847 20 H 3.515314 4.652982 5.835220 2.910351 3.612254 21 H 3.454550 4.109415 5.063828 4.018394 3.070009 22 H 4.892122 3.553810 4.016047 4.813308 2.236654 23 H 6.166228 3.795552 4.050128 4.874536 2.154591 16 17 18 19 20 16 H 0.000000 17 H 1.790637 0.000000 18 H 2.222823 2.895581 0.000000 19 H 2.835680 2.245934 1.803988 0.000000 20 H 2.555326 2.567724 4.178292 4.244856 0.000000 21 H 4.216988 4.044963 4.772755 4.729370 2.455552 22 H 4.821465 4.686846 4.151532 4.104461 4.296071 23 H 4.219634 4.173629 2.545008 2.516797 5.018828 21 22 23 21 H 0.000000 22 H 2.477807 0.000000 23 H 4.301022 2.464897 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203723 0.512397 1.496946 2 6 0 -1.015754 -0.872441 1.306064 3 6 0 -1.378628 -1.479282 0.107270 4 6 0 -2.232420 -0.784914 -0.906634 5 6 0 -2.427492 0.714158 -0.694621 6 6 0 -1.830214 1.277998 0.541076 7 8 0 2.377995 0.167697 0.088866 8 6 0 0.323641 -0.739605 -0.709001 9 6 0 0.187923 0.677987 -0.702753 10 6 0 1.694566 -1.030994 -0.118936 11 8 0 2.288745 -2.060962 0.160427 12 6 0 1.506160 1.236062 -0.259950 13 8 0 1.975340 2.352436 -0.117608 14 1 0 0.540079 -0.990094 -1.765843 15 1 0 -0.410987 0.969840 0.215277 16 1 0 -1.777616 -0.935027 -1.909393 17 1 0 -3.228817 -1.277583 -0.917905 18 1 0 -1.975468 1.251712 -1.563021 19 1 0 -3.516382 0.937050 -0.679310 20 1 0 -1.187738 -2.550117 -0.019097 21 1 0 -0.520588 -1.465949 2.080718 22 1 0 -0.819225 0.971063 2.414359 23 1 0 -1.984249 2.347546 0.733963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2776991 0.7649035 0.5924771 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 464.1442712536 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) = 0.120929966837 A.U. after 18 cycles Convg = 0.4575D-08 -V/T = 1.0026 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 0.019693030 -0.042850638 -0.035247867 2 6 -0.000174051 -0.023641624 -0.009549134 3 6 0.005885685 0.027458189 0.022856237 4 6 0.004761496 -0.012102324 -0.000591991 5 6 0.002212574 -0.010416198 -0.009157962 6 6 -0.021415344 -0.030465525 -0.003905944 7 8 0.001949011 0.002794612 0.000232505 8 6 0.008453665 0.047243621 0.015196925 9 6 0.033090512 0.028560444 0.014577484 10 6 0.008905885 -0.007383844 0.000383502 11 8 0.001021893 0.000143063 -0.000522180 12 6 0.004573281 0.007072538 -0.005471938 13 8 0.000227195 0.001887501 0.001136731 14 1 -0.026302494 -0.010960705 -0.033965808 15 1 -0.024700176 0.026203280 0.044114049 16 1 -0.005484518 0.007456224 -0.002341118 17 1 -0.004753156 -0.005022914 -0.005962336 18 1 -0.003057625 0.006688229 0.006550667 19 1 -0.007129717 -0.006044970 0.001379245 20 1 -0.003825412 -0.000802677 -0.007078116 21 1 0.005086119 -0.001050978 -0.001117149 22 1 0.004398852 -0.004562957 0.002168600 23 1 -0.003416707 -0.000202346 0.006315599 ------------------------------------------------------------------- Cartesian Forces: Max 0.047243621 RMS 0.016091183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041491512 RMS 0.007383255 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 --- -0.04674 0.00168 0.00358 0.00670 0.00804 Eigenvalues --- 0.00922 0.01083 0.01149 0.01369 0.01644 Eigenvalues --- 0.01666 0.01888 0.01980 0.02230 0.02624 Eigenvalues --- 0.03050 0.03163 0.03455 0.03709 0.04053 Eigenvalues --- 0.04066 0.04469 0.04853 0.05014 0.05386 Eigenvalues --- 0.06089 0.07269 0.07749 0.07935 0.08491 Eigenvalues --- 0.10156 0.10761 0.11535 0.11861 0.12475 Eigenvalues --- 0.13738 0.15238 0.16412 0.17132 0.23756 Eigenvalues --- 0.27212 0.32687 0.33443 0.35338 0.36278 Eigenvalues --- 0.37857 0.37998 0.39969 0.40156 0.40858 Eigenvalues --- 0.40925 0.41246 0.41681 0.42189 0.43978 Eigenvalues --- 0.46212 0.47997 0.50275 0.58256 0.65306 Eigenvalues --- 0.72714 1.19660 1.20738 Eigenvectors required to have negative eigenvalues: R8 D17 D23 R16 D24 1 -0.66143 -0.19798 0.19056 -0.18789 0.15974 D25 D81 D80 D85 A53 1 0.15963 -0.13100 0.12922 -0.12620 -0.12500 RFO step: Lambda0=1.789732759D-04 Lambda=-6.50401465D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.03619689 RMS(Int)= 0.00103368 Iteration 2 RMS(Cart)= 0.00102840 RMS(Int)= 0.00053500 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00053500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66548 0.00019 0.00000 -0.00499 -0.00510 2.66038 R2 2.59954 0.01609 0.00000 0.00038 -0.00024 2.59930 R3 2.97616 0.04149 0.00000 0.17729 0.17797 3.15413 R4 2.06997 0.00631 0.00000 0.00601 0.00601 2.07598 R5 2.63008 0.00864 0.00000 0.00893 0.00917 2.63925 R6 2.06796 0.00511 0.00000 0.00624 0.00624 2.07420 R7 2.82772 0.00466 0.00000 0.00187 0.00202 2.82974 R8 3.83160 0.00870 0.00000 -0.04643 -0.04688 3.78472 R9 2.06931 0.00563 0.00000 0.00754 0.00754 2.07685 R10 2.88468 0.00447 0.00000 -0.00131 -0.00127 2.88341 R11 2.09998 0.00898 0.00000 0.01123 0.01123 2.11122 R12 2.10062 0.00911 0.00000 0.01136 0.01136 2.11198 R13 2.80394 0.00491 0.00000 -0.00159 -0.00171 2.80222 R14 2.11059 0.00977 0.00000 0.01202 0.01202 2.12261 R15 2.10057 0.00929 0.00000 0.01137 0.01137 2.11194 R16 4.62114 0.03839 0.00000 0.13089 0.12780 4.74894 R17 2.81265 0.01781 0.00000 0.06641 0.06950 2.88216 R18 2.07428 0.00622 0.00000 0.00639 0.00639 2.08068 R19 2.63691 0.00205 0.00000 -0.00476 -0.00463 2.63228 R20 2.68791 0.00326 0.00000 0.00250 0.00264 2.69055 R21 2.69114 0.01870 0.00000 0.01778 0.01761 2.70874 R22 2.87370 0.00655 0.00000 0.00261 0.00256 2.87626 R23 2.09283 0.01018 0.00000 0.00414 0.00414 2.09697 R24 2.83161 0.00575 0.00000 0.00001 -0.00003 2.83157 R25 2.14353 0.02062 0.00000 0.00982 0.01279 2.15632 R26 2.30820 0.00104 0.00000 0.00076 0.00076 2.30895 R27 2.30414 0.00125 0.00000 0.00002 0.00002 2.30416 A1 2.10956 -0.00178 0.00000 0.00048 0.00061 2.11017 A2 1.67897 0.00486 0.00000 0.00946 0.00903 1.68800 A3 2.06880 -0.00147 0.00000 -0.00270 -0.00261 2.06618 A4 2.10457 0.00324 0.00000 0.00207 0.00184 2.10642 A5 1.96414 -0.00025 0.00000 0.00154 0.00192 1.96606 A6 2.10587 -0.00033 0.00000 -0.00246 -0.00250 2.10337 A7 2.09092 -0.00132 0.00000 -0.00083 -0.00083 2.09008 A8 2.08430 0.00152 0.00000 0.00262 0.00260 2.08690 A9 2.12947 0.00046 0.00000 -0.00568 -0.00656 2.12291 A10 1.53959 0.01060 0.00000 0.03817 0.03776 1.57735 A11 2.07183 -0.00080 0.00000 0.00288 0.00259 2.07442 A12 1.60777 0.00361 0.00000 0.02655 0.02671 1.63448 A13 2.06582 -0.00141 0.00000 -0.00673 -0.00695 2.05887 A14 1.73547 -0.00525 0.00000 -0.01625 -0.01592 1.71955 A15 2.02028 0.00045 0.00000 -0.00160 -0.00151 2.01877 A16 1.89148 0.00014 0.00000 0.00101 0.00096 1.89244 A17 1.88878 -0.00031 0.00000 0.00072 0.00072 1.88949 A18 1.88629 0.00070 0.00000 0.00218 0.00202 1.88831 A19 1.89875 -0.00029 0.00000 0.00179 0.00190 1.90065 A20 1.87322 -0.00079 0.00000 -0.00445 -0.00443 1.86879 A21 2.02350 -0.00064 0.00000 0.00024 0.00010 2.02360 A22 1.88909 0.00063 0.00000 0.00062 0.00057 1.88966 A23 1.90076 0.00089 0.00000 0.00307 0.00321 1.90397 A24 1.87729 0.00000 0.00000 -0.00025 -0.00019 1.87710 A25 1.88247 -0.00038 0.00000 -0.00217 -0.00216 1.88031 A26 1.88669 -0.00053 0.00000 -0.00172 -0.00175 1.88494 A27 2.15379 -0.00012 0.00000 -0.00084 -0.00107 2.15271 A28 1.41115 0.00406 0.00000 0.00503 0.00493 1.41608 A29 2.07613 0.00065 0.00000 0.00373 0.00378 2.07991 A30 1.38510 0.00063 0.00000 0.00487 0.00505 1.39016 A31 1.69397 0.00216 0.00000 -0.01296 -0.01282 1.68115 A32 2.04893 -0.00112 0.00000 -0.00488 -0.00492 2.04401 A33 2.03116 0.00064 0.00000 0.00911 0.00891 2.04007 A34 1.95413 -0.00659 0.00000 -0.02608 -0.02611 1.92801 A35 1.88442 0.00260 0.00000 -0.00058 -0.00060 1.88382 A36 1.85601 -0.00145 0.00000 0.00738 0.00727 1.86328 A37 2.13028 0.00102 0.00000 -0.00800 -0.00810 2.12218 A38 2.05527 -0.01804 0.00000 -0.09134 -0.09080 1.96446 A39 1.84934 -0.00239 0.00000 -0.00363 -0.00374 1.84560 A40 1.82137 0.01293 0.00000 0.06055 0.06057 1.88194 A41 1.72213 0.01116 0.00000 0.05212 0.05061 1.77274 A42 1.90194 -0.00541 0.00000 -0.02350 -0.02321 1.87873 A43 2.07641 0.01151 0.00000 0.04106 0.04066 2.11707 A44 1.86314 -0.00313 0.00000 -0.00604 -0.00607 1.85707 A45 1.88598 0.00676 0.00000 0.04890 0.04864 1.93462 A46 1.70067 0.00821 0.00000 0.04173 0.04200 1.74267 A47 1.91210 0.00071 0.00000 0.00281 0.00262 1.91472 A48 2.03987 -0.00075 0.00000 0.00145 0.00155 2.04142 A49 2.33073 0.00001 0.00000 -0.00427 -0.00418 2.32654 A50 1.90918 0.00131 0.00000 0.00386 0.00367 1.91285 A51 2.00779 -0.00159 0.00000 -0.00447 -0.00438 2.00341 A52 2.36603 0.00026 0.00000 0.00066 0.00075 2.36678 A53 2.62816 -0.01555 0.00000 -0.07011 -0.07034 2.55781 A54 3.35956 0.00608 0.00000 0.05450 0.05400 3.41356 D1 0.07659 0.00135 0.00000 0.00921 0.00927 0.08586 D2 -3.13502 -0.00071 0.00000 -0.00184 -0.00183 -3.13686 D3 -0.94904 0.00453 0.00000 0.02313 0.02336 -0.92568 D4 2.12254 0.00246 0.00000 0.01209 0.01225 2.13479 D5 -3.04098 0.00213 0.00000 0.01591 0.01593 -3.02505 D6 0.03060 0.00007 0.00000 0.00487 0.00482 0.03542 D7 0.07394 0.00636 0.00000 0.02689 0.02681 0.10075 D8 -1.16034 0.00245 0.00000 0.01661 0.01631 -1.14403 D9 3.11288 -0.00052 0.00000 0.00317 0.00308 3.11596 D10 -3.09217 0.00549 0.00000 0.01998 0.01994 -3.07223 D11 1.95673 0.00158 0.00000 0.00969 0.00945 1.96617 D12 -0.05324 -0.00138 0.00000 -0.00374 -0.00378 -0.05702 D13 -0.03769 0.00232 0.00000 0.02199 0.02133 -0.01636 D14 -1.90794 0.00575 0.00000 0.02780 0.02754 -1.88041 D15 2.03713 0.00029 0.00000 0.00933 0.00906 2.04619 D16 0.16688 0.00372 0.00000 0.01514 0.01527 0.18214 D17 -0.23013 -0.00866 0.00000 -0.04380 -0.04364 -0.27378 D18 1.36477 0.00221 0.00000 0.01145 0.01112 1.37589 D19 3.10630 0.00200 0.00000 0.01407 0.01409 3.12038 D20 2.98121 -0.00650 0.00000 -0.03266 -0.03242 2.94880 D21 -1.70707 0.00438 0.00000 0.02258 0.02234 -1.68473 D22 0.03446 0.00417 0.00000 0.02521 0.02531 0.05977 D23 0.22307 0.00788 0.00000 0.04109 0.04093 0.26400 D24 2.34452 0.00920 0.00000 0.04362 0.04328 2.38779 D25 -1.91258 0.00818 0.00000 0.03929 0.03894 -1.87365 D26 -1.33404 -0.00690 0.00000 -0.02036 -0.01978 -1.35381 D27 0.78741 -0.00557 0.00000 -0.01783 -0.01743 0.76998 D28 2.81350 -0.00659 0.00000 -0.02216 -0.02177 2.79173 D29 -3.11272 -0.00269 0.00000 -0.01556 -0.01528 -3.12800 D30 -0.99127 -0.00136 0.00000 -0.01303 -0.01294 -1.00421 D31 1.03482 -0.00238 0.00000 -0.01736 -0.01727 1.01754 D32 -1.13580 0.00111 0.00000 0.00949 0.00883 -1.12697 D33 0.98383 -0.00279 0.00000 0.00539 0.00438 0.98821 D34 3.11394 -0.00367 0.00000 -0.01923 -0.01926 3.09468 D35 0.99304 0.00177 0.00000 0.00436 0.00466 0.99770 D36 3.11267 -0.00212 0.00000 0.00026 0.00021 3.11288 D37 -1.04041 -0.00300 0.00000 -0.02436 -0.02343 -1.06384 D38 3.07369 0.00038 0.00000 0.00089 0.00081 3.07449 D39 -1.08987 -0.00351 0.00000 -0.00321 -0.00365 -1.09351 D40 1.04024 -0.00439 0.00000 -0.02783 -0.02729 1.01295 D41 -0.07470 -0.00032 0.00000 -0.00704 -0.00712 -0.08182 D42 2.03538 -0.00027 0.00000 -0.00673 -0.00686 2.02852 D43 -2.20060 -0.00006 0.00000 -0.00676 -0.00687 -2.20747 D44 -2.19893 -0.00135 0.00000 -0.00894 -0.00890 -2.20783 D45 -0.08885 -0.00130 0.00000 -0.00863 -0.00864 -0.09749 D46 1.95836 -0.00109 0.00000 -0.00866 -0.00864 1.94971 D47 2.05565 -0.00064 0.00000 -0.00581 -0.00576 2.04989 D48 -2.11745 -0.00059 0.00000 -0.00551 -0.00550 -2.12295 D49 -0.07025 -0.00038 0.00000 -0.00553 -0.00550 -0.07575 D50 -0.06711 -0.00660 0.00000 -0.02643 -0.02637 -0.09348 D51 1.18044 -0.00093 0.00000 -0.01600 -0.01588 1.16457 D52 1.09434 0.00707 0.00000 0.03865 0.03796 1.13230 D53 -3.10754 0.00008 0.00000 -0.00353 -0.00357 -3.11111 D54 -2.18351 -0.00700 0.00000 -0.02721 -0.02703 -2.21054 D55 -0.93596 -0.00132 0.00000 -0.01678 -0.01654 -0.95249 D56 -1.02206 0.00668 0.00000 0.03788 0.03730 -0.98476 D57 1.05925 -0.00032 0.00000 -0.00430 -0.00423 1.05501 D58 2.06849 -0.00618 0.00000 -0.02394 -0.02379 2.04470 D59 -2.96714 -0.00050 0.00000 -0.01352 -0.01329 -2.98044 D60 -3.05325 0.00750 0.00000 0.04114 0.04054 -3.01271 D61 -0.97194 0.00050 0.00000 -0.00104 -0.00099 -0.97293 D62 0.95053 0.00030 0.00000 0.00610 0.00563 0.95617 D63 -1.18913 0.00058 0.00000 0.00372 0.00387 -1.18525 D64 -1.26079 0.00208 0.00000 0.01044 0.01019 -1.25060 D65 2.88274 0.00236 0.00000 0.00806 0.00843 2.89117 D66 3.00775 0.00302 0.00000 0.01339 0.01304 3.02080 D67 0.86809 0.00329 0.00000 0.01102 0.01128 0.87938 D68 0.05667 0.00436 0.00000 0.01359 0.01383 0.07050 D69 -3.11405 0.00353 0.00000 0.01330 0.01351 -3.10054 D70 0.00968 0.00037 0.00000 0.00506 0.00517 0.01486 D71 3.13381 -0.00047 0.00000 0.00709 0.00713 3.14094 D72 0.13177 -0.00300 0.00000 -0.01044 -0.01001 0.12176 D73 2.39490 0.00560 0.00000 0.02099 0.02100 2.41591 D74 0.58134 -0.00497 0.00000 -0.04246 -0.04391 0.53742 D75 -2.15868 -0.00179 0.00000 -0.00305 -0.00233 -2.16101 D76 0.10446 0.00682 0.00000 0.02838 0.02868 0.13314 D77 -1.70911 -0.00376 0.00000 -0.03507 -0.03624 -1.74534 D78 2.31644 -0.01779 0.00000 -0.08033 -0.07980 2.23664 D79 -1.70361 -0.00918 0.00000 -0.04889 -0.04879 -1.75240 D80 2.76601 -0.01976 0.00000 -0.11235 -0.11371 2.65230 D81 -2.22654 -0.00367 0.00000 -0.02833 -0.02839 -2.25493 D82 0.95091 -0.00263 0.00000 -0.02813 -0.02818 0.92274 D83 -0.10375 -0.00712 0.00000 -0.02719 -0.02756 -0.13132 D84 3.07369 -0.00608 0.00000 -0.02700 -0.02734 3.04635 D85 1.77645 0.01001 0.00000 0.05488 0.05543 1.83188 D86 -1.32929 0.01105 0.00000 0.05508 0.05565 -1.27364 D87 2.08322 -0.00640 0.00000 -0.02915 -0.02949 2.05373 D88 -1.03577 -0.00529 0.00000 -0.03172 -0.03197 -1.06774 D89 -0.07559 -0.00476 0.00000 -0.02204 -0.02232 -0.09791 D90 3.08861 -0.00365 0.00000 -0.02461 -0.02480 3.06381 D91 1.86968 0.00478 0.00000 0.04464 0.04503 1.91471 D92 -1.24930 0.00589 0.00000 0.04207 0.04255 -1.20676 Item Value Threshold Converged? Maximum Force 0.041492 0.000450 NO RMS Force 0.007383 0.000300 NO Maximum Displacement 0.189527 0.001800 NO RMS Displacement 0.035883 0.001200 NO Predicted change in Energy=-2.997894D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454697 -1.092356 1.117032 2 6 0 -0.280588 -0.581734 -0.183309 3 6 0 -1.301336 0.142186 -0.803462 4 6 0 -2.707414 0.115403 -0.289131 5 6 0 -2.884609 -0.437742 1.121826 6 6 0 -1.662655 -0.978243 1.764944 7 8 0 1.065473 2.535730 1.514778 8 6 0 -0.809100 1.769056 0.255859 9 6 0 -1.062765 1.458517 1.632038 10 6 0 0.596676 2.351175 0.216142 11 8 0 1.334659 2.697963 -0.693816 12 6 0 0.086761 2.020838 2.411524 13 8 0 0.373551 2.119052 3.592547 14 1 0 -1.423798 2.653302 -0.011764 15 1 0 -0.908616 0.345780 1.832292 16 1 0 -3.110480 1.157186 -0.308530 17 1 0 -3.327232 -0.489445 -0.995561 18 1 0 -3.275611 0.386788 1.776752 19 1 0 -3.647885 -1.253831 1.101296 20 1 0 -1.128764 0.545575 -1.811104 21 1 0 0.690247 -0.687147 -0.684439 22 1 0 0.406510 -1.558897 1.614526 23 1 0 -1.774358 -1.409340 2.771911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407813 0.000000 3 C 2.434993 1.396630 0.000000 4 C 2.917312 2.527188 1.497434 0.000000 5 C 2.516548 2.916339 2.559258 1.525833 0.000000 6 C 1.375491 2.421367 2.825353 2.550845 1.482874 7 O 3.953749 3.796573 4.087184 4.831847 4.959748 8 C 3.009136 2.449164 2.002788 2.575884 3.150808 9 C 2.672440 2.840759 2.778723 2.863515 2.678662 10 C 3.711455 3.087250 3.085721 4.021317 4.551667 11 O 4.565905 3.691349 3.673212 4.813703 5.561603 12 C 3.414801 3.693438 3.973950 4.328006 4.066569 13 O 4.138516 4.688202 5.102758 5.345501 4.822579 14 H 4.030297 3.435377 2.635808 2.857539 3.601881 15 H 1.669094 2.305938 2.672616 2.790911 2.241254 16 H 3.761098 3.323825 2.132648 1.117207 2.154236 17 H 3.616353 3.154411 2.130755 1.117613 2.163773 18 H 3.252792 3.708104 3.258082 2.159716 1.123237 19 H 3.197307 3.666144 3.329153 2.166236 1.117592 20 H 3.422158 2.154053 1.099021 2.234633 3.556962 21 H 2.172645 1.097617 2.160639 3.513467 4.013027 22 H 1.098562 2.158509 3.414248 4.015434 3.511582 23 H 2.140236 3.413152 3.926102 3.544773 2.213468 6 7 8 9 10 6 C 0.000000 7 O 4.455701 0.000000 8 C 3.248621 2.384679 0.000000 9 C 2.513032 2.388208 1.433404 0.000000 10 C 4.311425 1.392942 1.522053 2.356978 0.000000 11 O 5.342647 2.230846 2.521994 3.562789 1.221845 12 C 3.531714 1.423778 2.347946 1.498404 2.277902 13 O 4.132735 2.229238 3.557337 2.518513 3.391722 14 H 4.049921 2.922435 1.109670 2.063962 2.055611 15 H 1.525171 2.965421 2.126207 1.141073 2.983195 16 H 3.309917 4.760612 2.447299 2.837207 3.929873 17 H 3.260388 5.894858 3.606642 3.978272 4.993436 18 H 2.113072 4.850937 3.210523 2.462972 4.613993 19 H 2.111283 6.061971 4.232176 3.784358 5.638782 20 H 3.923669 4.453862 2.423103 3.562730 3.216685 21 H 3.408865 3.919730 3.027397 3.611508 3.170363 22 H 2.154351 4.148512 3.794595 3.356168 4.156958 23 H 1.101047 5.020817 4.167066 3.167062 5.127888 11 12 13 14 15 11 O 0.000000 12 C 3.414511 0.000000 13 O 4.430777 1.219308 0.000000 14 H 2.841879 2.924743 4.062874 0.000000 15 H 4.116585 2.032758 2.808370 2.998435 0.000000 16 H 4.720350 4.285667 5.318089 2.274056 3.176430 17 H 5.655427 5.437380 6.445991 3.803653 3.813668 18 H 5.718377 3.791913 4.428796 3.430027 2.368002 19 H 6.607939 5.136900 5.809873 4.631539 3.255259 20 H 3.456814 4.635136 5.825138 2.786967 3.655505 21 H 3.445914 4.157206 5.125198 4.010022 3.155508 22 H 4.930594 3.681296 4.176237 4.872111 2.324816 23 H 6.208639 3.919153 4.211473 4.937286 2.170908 16 17 18 19 20 16 H 0.000000 17 H 1.797328 0.000000 18 H 2.229167 2.907949 0.000000 19 H 2.844191 2.254754 1.812860 0.000000 20 H 2.561054 2.563131 4.184122 4.250401 0.000000 21 H 4.241273 4.034355 4.789449 4.725396 2.469368 22 H 4.841950 4.679435 4.167736 4.098120 4.303581 23 H 4.226275 4.177496 2.543654 2.515003 5.024192 21 22 23 21 H 0.000000 22 H 2.475014 0.000000 23 H 4.306065 2.473478 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272561 0.486795 1.515610 2 6 0 -1.047616 -0.884902 1.292490 3 6 0 -1.350580 -1.461437 0.057016 4 6 0 -2.224232 -0.766364 -0.940938 5 6 0 -2.459701 0.720330 -0.691011 6 6 0 -1.885828 1.266297 0.562585 7 8 0 2.403755 0.153570 0.099351 8 6 0 0.341594 -0.721756 -0.717954 9 6 0 0.218924 0.706136 -0.691039 10 6 0 1.700618 -1.031144 -0.106415 11 8 0 2.269216 -2.071395 0.189351 12 6 0 1.550134 1.237006 -0.253695 13 8 0 2.045538 2.342971 -0.119060 14 1 0 0.496873 -1.029570 -1.772708 15 1 0 -0.424033 1.041911 0.189819 16 1 0 -1.765188 -0.881510 -1.952951 17 1 0 -3.211314 -1.289867 -0.966873 18 1 0 -2.014145 1.296081 -1.546377 19 1 0 -3.559423 0.918877 -0.676727 20 1 0 -1.145236 -2.530484 -0.094043 21 1 0 -0.560587 -1.490201 2.067848 22 1 0 -0.919989 0.927263 2.458222 23 1 0 -2.069541 2.330574 0.776752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2759482 0.7474489 0.5838342 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 462.4025043381 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) = 0.907238730691E-01 A.U. after 17 cycles Convg = 0.6727D-08 -V/T = 1.0019 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 0.014806345 -0.033838420 -0.026883771 2 6 -0.001909035 -0.016395210 -0.010771774 3 6 0.008334965 0.024100426 0.021786727 4 6 0.002594593 -0.009456005 -0.001913204 5 6 0.000074693 -0.007267958 -0.006572585 6 6 -0.014719864 -0.024902258 -0.004515158 7 8 0.000821257 0.001779992 0.000302172 8 6 0.003794163 0.038323128 0.020302578 9 6 0.036090574 0.017521153 0.005508967 10 6 0.004582524 -0.004702934 -0.000246706 11 8 0.000570922 -0.000264051 -0.000327025 12 6 0.002965801 0.003416583 -0.005926663 13 8 -0.000163324 0.001700453 0.000707508 14 1 -0.019013814 -0.014850184 -0.027280106 15 1 -0.025484483 0.028566129 0.036542561 16 1 -0.003937321 0.003693048 -0.001810607 17 1 -0.002145936 -0.002834450 -0.003496701 18 1 -0.001642903 0.003245766 0.003743889 19 1 -0.004411549 -0.002908546 0.000958573 20 1 -0.003557670 -0.001880053 -0.004882381 21 1 0.002786520 -0.000637622 -0.000539073 22 1 0.002130405 -0.003186449 0.001458509 23 1 -0.002566862 0.000777461 0.003854270 ------------------------------------------------------------------- Cartesian Forces: Max 0.038323128 RMS 0.013525633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033882226 RMS 0.005509780 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 --- -0.04669 0.00224 0.00356 0.00673 0.00781 Eigenvalues --- 0.00920 0.01095 0.01164 0.01365 0.01605 Eigenvalues --- 0.01656 0.01885 0.02036 0.02291 0.02621 Eigenvalues --- 0.03055 0.03157 0.03448 0.03705 0.03978 Eigenvalues --- 0.04062 0.04395 0.04780 0.04978 0.05344 Eigenvalues --- 0.06063 0.07169 0.07635 0.07928 0.08489 Eigenvalues --- 0.10132 0.10685 0.11375 0.11707 0.12369 Eigenvalues --- 0.13654 0.15192 0.16378 0.17074 0.23543 Eigenvalues --- 0.27135 0.32678 0.33412 0.35298 0.36262 Eigenvalues --- 0.37808 0.37976 0.39968 0.40156 0.40853 Eigenvalues --- 0.40918 0.41234 0.41675 0.42171 0.43964 Eigenvalues --- 0.46202 0.47950 0.50184 0.57847 0.65218 Eigenvalues --- 0.72601 1.19659 1.20733 Eigenvectors required to have negative eigenvalues: R8 D17 R16 D23 D24 1 -0.65919 -0.19636 -0.19241 0.18841 0.15777 D25 D80 D81 D85 R17 1 0.15768 0.13867 -0.12918 -0.12792 -0.12582 RFO step: Lambda0=1.914536632D-04 Lambda=-5.11978142D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.03414488 RMS(Int)= 0.00102450 Iteration 2 RMS(Cart)= 0.00099951 RMS(Int)= 0.00059361 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00059361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66038 0.00027 0.00000 -0.00203 -0.00210 2.65828 R2 2.59930 0.00961 0.00000 -0.00155 -0.00200 2.59730 R3 3.15413 0.03388 0.00000 0.18417 0.18459 3.33872 R4 2.07598 0.00368 0.00000 0.00359 0.00359 2.07958 R5 2.63925 0.00305 0.00000 0.00487 0.00522 2.64447 R6 2.07420 0.00277 0.00000 0.00377 0.00377 2.07797 R7 2.82974 0.00259 0.00000 0.00159 0.00168 2.83142 R8 3.78472 0.00387 0.00000 -0.05716 -0.05751 3.72721 R9 2.07685 0.00323 0.00000 0.00555 0.00555 2.08240 R10 2.88341 0.00172 0.00000 -0.00295 -0.00299 2.88042 R11 2.11122 0.00490 0.00000 0.00701 0.00701 2.11822 R12 2.11198 0.00493 0.00000 0.00693 0.00693 2.11892 R13 2.80222 0.00312 0.00000 -0.00046 -0.00059 2.80163 R14 2.12261 0.00514 0.00000 0.00638 0.00638 2.12899 R15 2.11194 0.00512 0.00000 0.00703 0.00703 2.11897 R16 4.74894 0.02785 0.00000 0.12026 0.11694 4.86588 R17 2.88216 0.01586 0.00000 0.07720 0.08058 2.96274 R18 2.08068 0.00348 0.00000 0.00365 0.00365 2.08432 R19 2.63228 0.00074 0.00000 -0.00304 -0.00294 2.62934 R20 2.69055 0.00123 0.00000 0.00228 0.00239 2.69294 R21 2.70874 0.00811 0.00000 0.00752 0.00740 2.71614 R22 2.87626 0.00311 0.00000 0.00043 0.00039 2.87666 R23 2.09697 0.00528 0.00000 0.00036 0.00036 2.09733 R24 2.83157 0.00220 0.00000 -0.00538 -0.00541 2.82616 R25 2.15632 0.01119 0.00000 -0.00169 0.00141 2.15773 R26 2.30895 0.00051 0.00000 0.00036 0.00036 2.30932 R27 2.30416 0.00078 0.00000 -0.00002 -0.00002 2.30414 A1 2.11017 -0.00120 0.00000 0.00028 0.00027 2.11044 A2 1.68800 0.00274 0.00000 0.00515 0.00472 1.69272 A3 2.06618 -0.00071 0.00000 -0.00189 -0.00176 2.06442 A4 2.10642 0.00188 0.00000 0.00138 0.00124 2.10766 A5 1.96606 0.00003 0.00000 0.00394 0.00422 1.97028 A6 2.10337 -0.00054 0.00000 -0.00372 -0.00382 2.09955 A7 2.09008 -0.00064 0.00000 0.00020 0.00022 2.09030 A8 2.08690 0.00105 0.00000 0.00266 0.00267 2.08957 A9 2.12291 0.00040 0.00000 -0.00667 -0.00755 2.11536 A10 1.57735 0.00751 0.00000 0.03683 0.03649 1.61384 A11 2.07442 -0.00067 0.00000 0.00281 0.00233 2.07675 A12 1.63448 0.00327 0.00000 0.02770 0.02773 1.66221 A13 2.05887 -0.00161 0.00000 -0.00977 -0.01012 2.04874 A14 1.71955 -0.00329 0.00000 -0.01036 -0.00995 1.70960 A15 2.01877 0.00055 0.00000 -0.00035 -0.00033 2.01845 A16 1.89244 0.00020 0.00000 0.00151 0.00147 1.89391 A17 1.88949 -0.00044 0.00000 -0.00080 -0.00078 1.88871 A18 1.88831 0.00014 0.00000 0.00046 0.00029 1.88860 A19 1.90065 0.00008 0.00000 0.00281 0.00296 1.90361 A20 1.86879 -0.00061 0.00000 -0.00399 -0.00398 1.86480 A21 2.02360 -0.00108 0.00000 -0.00193 -0.00208 2.02152 A22 1.88966 0.00043 0.00000 0.00021 0.00013 1.88978 A23 1.90397 0.00095 0.00000 0.00358 0.00375 1.90773 A24 1.87710 0.00031 0.00000 0.00184 0.00192 1.87902 A25 1.88031 -0.00002 0.00000 -0.00093 -0.00092 1.87939 A26 1.88494 -0.00061 0.00000 -0.00298 -0.00301 1.88193 A27 2.15271 -0.00010 0.00000 -0.00080 -0.00100 2.15171 A28 1.41608 0.00206 0.00000 0.00354 0.00368 1.41976 A29 2.07991 0.00063 0.00000 0.00295 0.00301 2.08292 A30 1.39016 0.00130 0.00000 0.00949 0.00950 1.39966 A31 1.68115 0.00084 0.00000 -0.01389 -0.01356 1.66760 A32 2.04401 -0.00105 0.00000 -0.00458 -0.00465 2.03936 A33 2.04007 0.00063 0.00000 0.00568 0.00542 2.04549 A34 1.92801 -0.00503 0.00000 -0.02619 -0.02604 1.90197 A35 1.88382 0.00074 0.00000 -0.00115 -0.00116 1.88265 A36 1.86328 0.00001 0.00000 0.01420 0.01407 1.87735 A37 2.12218 -0.00048 0.00000 -0.01212 -0.01223 2.10995 A38 1.96446 -0.01447 0.00000 -0.09002 -0.08950 1.87496 A39 1.84560 -0.00139 0.00000 -0.00383 -0.00392 1.84168 A40 1.88194 0.00997 0.00000 0.05835 0.05837 1.94031 A41 1.77274 0.00867 0.00000 0.04739 0.04554 1.81828 A42 1.87873 -0.00417 0.00000 -0.02641 -0.02616 1.85257 A43 2.11707 0.00812 0.00000 0.03860 0.03816 2.15523 A44 1.85707 -0.00154 0.00000 -0.00124 -0.00126 1.85580 A45 1.93462 0.00616 0.00000 0.04536 0.04462 1.97924 A46 1.74267 0.00647 0.00000 0.04388 0.04394 1.78660 A47 1.91472 0.00043 0.00000 0.00127 0.00113 1.91585 A48 2.04142 -0.00030 0.00000 0.00218 0.00225 2.04367 A49 2.32654 -0.00015 0.00000 -0.00339 -0.00333 2.32321 A50 1.91285 0.00091 0.00000 0.00120 0.00106 1.91391 A51 2.00341 -0.00098 0.00000 -0.00252 -0.00246 2.00095 A52 2.36678 0.00007 0.00000 0.00142 0.00148 2.36826 A53 2.55781 -0.01188 0.00000 -0.06374 -0.06411 2.49370 A54 3.41356 0.00615 0.00000 0.05749 0.05680 3.47035 D1 0.08586 0.00121 0.00000 0.00916 0.00923 0.09509 D2 -3.13686 -0.00054 0.00000 -0.00300 -0.00298 -3.13983 D3 -0.92568 0.00350 0.00000 0.02482 0.02496 -0.90071 D4 2.13479 0.00175 0.00000 0.01267 0.01276 2.14755 D5 -3.02505 0.00188 0.00000 0.01728 0.01731 -3.00774 D6 0.03542 0.00013 0.00000 0.00512 0.00510 0.04052 D7 0.10075 0.00503 0.00000 0.02991 0.02985 0.13061 D8 -1.14403 0.00182 0.00000 0.01502 0.01481 -1.12922 D9 3.11596 -0.00010 0.00000 0.00627 0.00624 3.12220 D10 -3.07223 0.00430 0.00000 0.02154 0.02152 -3.05071 D11 1.96617 0.00109 0.00000 0.00665 0.00648 1.97265 D12 -0.05702 -0.00083 0.00000 -0.00209 -0.00209 -0.05911 D13 -0.01636 0.00214 0.00000 0.02559 0.02480 0.00844 D14 -1.88041 0.00401 0.00000 0.02778 0.02747 -1.85294 D15 2.04619 0.00063 0.00000 0.01411 0.01381 2.06000 D16 0.18214 0.00251 0.00000 0.01630 0.01648 0.19862 D17 -0.27378 -0.00712 0.00000 -0.04724 -0.04706 -0.32084 D18 1.37589 0.00139 0.00000 0.00774 0.00737 1.38326 D19 3.12038 0.00177 0.00000 0.01680 0.01688 3.13726 D20 2.94880 -0.00529 0.00000 -0.03499 -0.03475 2.91405 D21 -1.68473 0.00322 0.00000 0.01999 0.01969 -1.66504 D22 0.05977 0.00359 0.00000 0.02904 0.02919 0.08896 D23 0.26400 0.00660 0.00000 0.04558 0.04546 0.30946 D24 2.38779 0.00731 0.00000 0.04710 0.04674 2.43454 D25 -1.87365 0.00646 0.00000 0.04277 0.04241 -1.83124 D26 -1.35381 -0.00431 0.00000 -0.01436 -0.01377 -1.36758 D27 0.76998 -0.00360 0.00000 -0.01284 -0.01248 0.75750 D28 2.79173 -0.00445 0.00000 -0.01717 -0.01681 2.77491 D29 -3.12800 -0.00208 0.00000 -0.01616 -0.01577 3.13942 D30 -1.00421 -0.00137 0.00000 -0.01464 -0.01448 -1.01869 D31 1.01754 -0.00222 0.00000 -0.01897 -0.01882 0.99873 D32 -1.12697 0.00056 0.00000 0.01097 0.01036 -1.11661 D33 0.98821 -0.00171 0.00000 0.00970 0.00866 0.99687 D34 3.09468 -0.00347 0.00000 -0.01851 -0.01836 3.07632 D35 0.99770 0.00170 0.00000 0.00850 0.00879 1.00649 D36 3.11288 -0.00056 0.00000 0.00723 0.00710 3.11998 D37 -1.06384 -0.00232 0.00000 -0.02098 -0.01993 -1.08377 D38 3.07449 0.00022 0.00000 0.00261 0.00251 3.07700 D39 -1.09351 -0.00204 0.00000 0.00134 0.00082 -1.09270 D40 1.01295 -0.00380 0.00000 -0.02687 -0.02621 0.98675 D41 -0.08182 -0.00040 0.00000 -0.00876 -0.00887 -0.09069 D42 2.02852 -0.00039 0.00000 -0.00752 -0.00768 2.02084 D43 -2.20747 -0.00036 0.00000 -0.00899 -0.00913 -2.21660 D44 -2.20783 -0.00114 0.00000 -0.01084 -0.01078 -2.21861 D45 -0.09749 -0.00113 0.00000 -0.00959 -0.00959 -0.10708 D46 1.94971 -0.00110 0.00000 -0.01106 -0.01104 1.93867 D47 2.04989 -0.00053 0.00000 -0.00786 -0.00780 2.04209 D48 -2.12295 -0.00052 0.00000 -0.00661 -0.00661 -2.12957 D49 -0.07575 -0.00049 0.00000 -0.00809 -0.00806 -0.08381 D50 -0.09348 -0.00517 0.00000 -0.02839 -0.02833 -0.12182 D51 1.16457 -0.00154 0.00000 -0.01647 -0.01621 1.14835 D52 1.13230 0.00560 0.00000 0.03590 0.03493 1.16723 D53 -3.11111 -0.00025 0.00000 -0.00571 -0.00578 -3.11689 D54 -2.21054 -0.00524 0.00000 -0.02878 -0.02857 -2.23912 D55 -0.95249 -0.00162 0.00000 -0.01686 -0.01645 -0.96895 D56 -0.98476 0.00553 0.00000 0.03551 0.03469 -0.95007 D57 1.05501 -0.00032 0.00000 -0.00609 -0.00602 1.04900 D58 2.04470 -0.00468 0.00000 -0.02576 -0.02558 2.01912 D59 -2.98044 -0.00106 0.00000 -0.01384 -0.01346 -2.99389 D60 -3.01271 0.00609 0.00000 0.03853 0.03769 -2.97502 D61 -0.97293 0.00024 0.00000 -0.00308 -0.00302 -0.97595 D62 0.95617 0.00066 0.00000 0.01021 0.00960 0.96577 D63 -1.18525 0.00044 0.00000 0.00676 0.00687 -1.17839 D64 -1.25060 0.00190 0.00000 0.01539 0.01496 -1.23564 D65 2.89117 0.00169 0.00000 0.01194 0.01222 2.90339 D66 3.02080 0.00244 0.00000 0.01581 0.01538 3.03617 D67 0.87938 0.00222 0.00000 0.01236 0.01264 0.89202 D68 0.07050 0.00306 0.00000 0.01222 0.01245 0.08296 D69 -3.10054 0.00261 0.00000 0.01370 0.01394 -3.08660 D70 0.01486 0.00046 0.00000 0.00294 0.00302 0.01788 D71 3.14094 0.00022 0.00000 0.00839 0.00839 -3.13385 D72 0.12176 -0.00263 0.00000 -0.01469 -0.01408 0.10768 D73 2.41591 0.00363 0.00000 0.01481 0.01490 2.43080 D74 0.53742 -0.00572 0.00000 -0.05468 -0.05636 0.48107 D75 -2.16101 -0.00115 0.00000 -0.00642 -0.00550 -2.16650 D76 0.13314 0.00511 0.00000 0.02308 0.02348 0.15662 D77 -1.74534 -0.00424 0.00000 -0.04641 -0.04777 -1.79312 D78 2.23664 -0.01430 0.00000 -0.08147 -0.08076 2.15588 D79 -1.75240 -0.00805 0.00000 -0.05197 -0.05178 -1.80418 D80 2.65230 -0.01739 0.00000 -0.12146 -0.12304 2.52927 D81 -2.25493 -0.00366 0.00000 -0.03012 -0.03017 -2.28510 D82 0.92274 -0.00311 0.00000 -0.03208 -0.03214 0.89060 D83 -0.13132 -0.00525 0.00000 -0.02268 -0.02307 -0.15438 D84 3.04635 -0.00469 0.00000 -0.02465 -0.02504 3.02131 D85 1.83188 0.00856 0.00000 0.05826 0.05891 1.89078 D86 -1.27364 0.00912 0.00000 0.05629 0.05694 -1.21671 D87 2.05373 -0.00483 0.00000 -0.02613 -0.02653 2.02720 D88 -1.06774 -0.00451 0.00000 -0.03315 -0.03347 -1.10120 D89 -0.09791 -0.00371 0.00000 -0.01726 -0.01758 -0.11549 D90 3.06381 -0.00339 0.00000 -0.02428 -0.02452 3.03929 D91 1.91471 0.00515 0.00000 0.04983 0.05031 1.96502 D92 -1.20676 0.00547 0.00000 0.04281 0.04337 -1.16338 Item Value Threshold Converged? Maximum Force 0.033882 0.000450 NO RMS Force 0.005510 0.000300 NO Maximum Displacement 0.170639 0.001800 NO RMS Displacement 0.033865 0.001200 NO Predicted change in Energy=-2.394136D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467844 -1.129568 1.104525 2 6 0 -0.283494 -0.588277 -0.180709 3 6 0 -1.290484 0.181675 -0.773532 4 6 0 -2.703949 0.123960 -0.279805 5 6 0 -2.892359 -0.462354 1.114499 6 6 0 -1.672552 -1.009682 1.755190 7 8 0 1.084774 2.570178 1.500062 8 6 0 -0.800145 1.781360 0.270857 9 6 0 -1.035429 1.483235 1.657095 10 6 0 0.609753 2.352176 0.210571 11 8 0 1.345180 2.665246 -0.713826 12 6 0 0.111870 2.072095 2.414455 13 8 0 0.402318 2.209350 3.590670 14 1 0 -1.445995 2.615023 -0.075085 15 1 0 -0.946338 0.371867 1.903422 16 1 0 -3.124657 1.162925 -0.282670 17 1 0 -3.307144 -0.472877 -1.012755 18 1 0 -3.297608 0.346374 1.786054 19 1 0 -3.652683 -1.285367 1.070920 20 1 0 -1.121602 0.598676 -1.779464 21 1 0 0.687868 -0.696707 -0.684545 22 1 0 0.388663 -1.619508 1.591736 23 1 0 -1.794175 -1.459985 2.754687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406701 0.000000 3 C 2.433761 1.399391 0.000000 4 C 2.913394 2.525016 1.498325 0.000000 5 C 2.514666 2.915408 2.558405 1.524252 0.000000 6 C 1.374431 2.419664 2.821302 2.547573 1.482560 7 O 4.031773 3.830533 4.063992 4.848332 5.016223 8 C 3.046134 2.466987 1.972353 2.583539 3.181721 9 C 2.730243 2.869511 2.768946 2.895370 2.743704 10 C 3.752721 3.097944 3.048022 4.023188 4.582953 11 O 4.581929 3.677255 3.621936 4.800203 5.575069 12 C 3.507511 3.737481 3.962770 4.356960 4.139892 13 O 4.252820 4.745562 5.101305 5.383152 4.911652 14 H 4.046013 3.409355 2.536375 2.798170 3.602406 15 H 1.766777 2.388481 2.705678 2.813740 2.259496 16 H 3.773392 3.339059 2.137285 1.120916 2.155823 17 H 3.602185 3.138165 2.133677 1.121282 2.167341 18 H 3.263503 3.718416 3.256863 2.160943 1.126612 19 H 3.188824 3.661140 3.336794 2.170427 1.121312 20 H 3.425145 2.160393 1.101957 2.231178 3.554770 21 H 2.173433 1.099614 2.166415 3.513080 4.013665 22 H 1.100464 2.157961 3.414424 4.013302 3.511676 23 H 2.142746 3.414467 3.923911 3.541851 2.211672 6 7 8 9 10 6 C 0.000000 7 O 4.525852 0.000000 8 C 3.279369 2.384553 0.000000 9 C 2.574915 2.387753 1.437321 0.000000 10 C 4.347052 1.391386 1.522261 2.356717 0.000000 11 O 5.357970 2.231176 2.520570 3.561701 1.222037 12 C 3.621621 1.425041 2.347617 1.495542 2.276716 13 O 4.246910 2.228584 3.556719 2.516560 3.389469 14 H 4.066906 2.981257 1.109862 2.109492 2.092078 15 H 1.567813 3.020047 2.161785 1.141820 3.034599 16 H 3.313865 4.783074 2.468240 2.868825 3.950117 17 H 3.259075 5.904521 3.607532 4.014369 4.981921 18 H 2.116754 4.922638 3.254586 2.535061 4.666140 19 H 2.113089 6.123143 4.264023 3.854708 5.669240 20 H 3.922263 4.417036 2.388702 3.549621 3.167427 21 H 3.409083 3.950010 3.044305 3.633893 3.178525 22 H 2.155740 4.248110 3.837172 3.414575 4.210792 23 H 1.102977 5.109270 4.202835 3.231555 5.175323 11 12 13 14 15 11 O 0.000000 12 C 3.414531 0.000000 13 O 4.430070 1.219296 0.000000 14 H 2.863768 2.986557 4.125360 0.000000 15 H 4.166609 2.066817 2.835847 3.032474 0.000000 16 H 4.735219 4.310009 5.342033 2.229257 3.185882 17 H 5.619723 5.469214 6.491993 3.725349 3.845918 18 H 5.760386 3.872665 4.518492 3.469737 2.354335 19 H 6.615987 5.220104 5.916521 4.625564 3.280820 20 H 3.389883 4.613174 5.809901 2.660037 3.694024 21 H 3.425733 4.195454 5.177275 3.986524 3.241921 22 H 4.958796 3.792283 4.319268 4.906681 2.417633 23 H 6.237280 4.027946 4.357461 4.973382 2.190699 16 17 18 19 20 16 H 0.000000 17 H 1.800604 0.000000 18 H 2.230759 2.916264 0.000000 19 H 2.846954 2.263015 1.816611 0.000000 20 H 2.563396 2.551992 4.184684 4.252138 0.000000 21 H 4.260878 4.014716 4.803738 4.718957 2.480130 22 H 4.857854 4.664453 4.182230 4.088444 4.308855 23 H 4.227928 4.178166 2.541947 2.513884 5.024835 21 22 23 21 H 0.000000 22 H 2.474377 0.000000 23 H 4.309460 2.478444 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332170 0.465397 1.529256 2 6 0 -1.073396 -0.894277 1.277995 3 6 0 -1.320219 -1.437708 0.012272 4 6 0 -2.218327 -0.746235 -0.967650 5 6 0 -2.490596 0.727067 -0.687301 6 6 0 -1.932378 1.257298 0.579676 7 8 0 2.426415 0.133751 0.108607 8 6 0 0.353366 -0.699046 -0.725067 9 6 0 0.253081 0.733978 -0.677341 10 6 0 1.699008 -1.034341 -0.097292 11 8 0 2.237470 -2.087034 0.211367 12 6 0 1.594092 1.235171 -0.244742 13 8 0 2.117393 2.329143 -0.117997 14 1 0 0.443707 -1.059941 -1.770718 15 1 0 -0.429976 1.113312 0.155301 16 1 0 -1.762965 -0.830213 -1.988456 17 1 0 -3.193237 -1.299193 -1.000249 18 1 0 -2.057040 1.333460 -1.532031 19 1 0 -3.597917 0.902949 -0.671548 20 1 0 -1.105832 -2.504473 -0.161975 21 1 0 -0.593761 -1.510801 2.051946 22 1 0 -1.008116 0.888614 2.492011 23 1 0 -2.139853 2.315587 0.811057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2767458 0.7332545 0.5767394 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 461.1100349746 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) = 0.665553669933E-01 A.U. after 16 cycles Convg = 0.7271D-08 -V/T = 1.0014 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 0.011382559 -0.026893840 -0.020369183 2 6 -0.002378977 -0.011171288 -0.010359563 3 6 0.009167453 0.020666907 0.019744341 4 6 0.000908690 -0.006949869 -0.002964374 5 6 -0.000626263 -0.005065364 -0.004261786 6 6 -0.010356366 -0.021235181 -0.005024381 7 8 0.000259235 0.001132811 0.000166178 8 6 0.000449320 0.030007233 0.020629364 9 6 0.035490752 0.009317782 0.000429306 10 6 0.001924094 -0.002092385 -0.000603531 11 8 0.000353720 -0.000420502 -0.000208954 12 6 0.002290619 0.000889281 -0.005669343 13 8 -0.000295306 0.001452280 0.000456132 14 1 -0.013585366 -0.015430344 -0.020586402 15 1 -0.025243812 0.029569679 0.029598283 16 1 -0.002879158 0.001513721 -0.001591599 17 1 -0.000617692 -0.001682966 -0.001872909 18 1 -0.000865331 0.001239289 0.002158065 19 1 -0.002673559 -0.001110603 0.000632213 20 1 -0.003020844 -0.002614942 -0.003655587 21 1 0.001402882 -0.000415938 -0.000197396 22 1 0.000771538 -0.002253286 0.001052676 23 1 -0.001858188 0.001547525 0.002498448 ------------------------------------------------------------------- Cartesian Forces: Max 0.035490752 RMS 0.011506588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027655568 RMS 0.004236761 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 --- -0.04656 0.00183 0.00359 0.00641 0.00750 Eigenvalues --- 0.00917 0.01094 0.01166 0.01340 0.01603 Eigenvalues --- 0.01658 0.01885 0.02040 0.02286 0.02616 Eigenvalues --- 0.03057 0.03149 0.03432 0.03696 0.03851 Eigenvalues --- 0.04060 0.04336 0.04751 0.04926 0.05315 Eigenvalues --- 0.06030 0.07064 0.07569 0.07924 0.08487 Eigenvalues --- 0.10109 0.10603 0.11214 0.11646 0.12302 Eigenvalues --- 0.13561 0.15138 0.16349 0.17002 0.23345 Eigenvalues --- 0.27023 0.32667 0.33372 0.35250 0.36246 Eigenvalues --- 0.37745 0.37952 0.39968 0.40155 0.40847 Eigenvalues --- 0.40908 0.41219 0.41667 0.42148 0.43944 Eigenvalues --- 0.46191 0.47892 0.50075 0.57449 0.65113 Eigenvalues --- 0.72422 1.19658 1.20727 Eigenvectors required to have negative eigenvalues: R8 R16 D17 D23 D80 1 -0.65542 -0.19916 -0.19262 0.18433 0.15384 D25 D24 R17 D85 D81 1 0.15378 0.15369 -0.13457 -0.13205 -0.12639 RFO step: Lambda0=3.369440568D-04 Lambda=-4.10807352D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.03220608 RMS(Int)= 0.00097773 Iteration 2 RMS(Cart)= 0.00088414 RMS(Int)= 0.00069036 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00069036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65828 0.00041 0.00000 -0.00153 -0.00161 2.65667 R2 2.59730 0.00538 0.00000 -0.00354 -0.00385 2.59345 R3 3.33872 0.02766 0.00000 0.19141 0.19161 3.53034 R4 2.07958 0.00207 0.00000 0.00189 0.00189 2.08147 R5 2.64447 0.00028 0.00000 0.00569 0.00621 2.65068 R6 2.07797 0.00137 0.00000 0.00194 0.00194 2.07991 R7 2.83142 0.00169 0.00000 0.00323 0.00331 2.83473 R8 3.72721 0.00119 0.00000 -0.07821 -0.07849 3.64872 R9 2.08240 0.00188 0.00000 0.00434 0.00434 2.08674 R10 2.88042 0.00067 0.00000 -0.00202 -0.00206 2.87836 R11 2.11822 0.00249 0.00000 0.00384 0.00384 2.12206 R12 2.11892 0.00245 0.00000 0.00356 0.00356 2.12247 R13 2.80163 0.00175 0.00000 -0.00044 -0.00055 2.80108 R14 2.12899 0.00249 0.00000 0.00264 0.00264 2.13163 R15 2.11897 0.00260 0.00000 0.00379 0.00379 2.12276 R16 4.86588 0.02007 0.00000 0.11111 0.10714 4.97302 R17 2.96274 0.01426 0.00000 0.08372 0.08767 3.05041 R18 2.08432 0.00184 0.00000 0.00177 0.00177 2.08610 R19 2.62934 -0.00007 0.00000 -0.00228 -0.00220 2.62714 R20 2.69294 0.00023 0.00000 0.00266 0.00279 2.69573 R21 2.71614 0.00183 0.00000 0.00090 0.00078 2.71692 R22 2.87666 0.00140 0.00000 -0.00057 -0.00065 2.87601 R23 2.09733 0.00273 0.00000 0.00103 0.00103 2.09836 R24 2.82616 0.00046 0.00000 -0.00737 -0.00735 2.81881 R25 2.15773 0.00487 0.00000 -0.01280 -0.00917 2.14856 R26 2.30932 0.00026 0.00000 0.00015 0.00015 2.30947 R27 2.30414 0.00053 0.00000 0.00002 0.00002 2.30415 A1 2.11044 -0.00072 0.00000 0.00062 0.00046 2.11091 A2 1.69272 0.00122 0.00000 0.00034 -0.00015 1.69256 A3 2.06442 -0.00027 0.00000 -0.00084 -0.00065 2.06377 A4 2.10766 0.00097 0.00000 -0.00012 -0.00020 2.10746 A5 1.97028 0.00036 0.00000 0.00859 0.00871 1.97899 A6 2.09955 -0.00066 0.00000 -0.00438 -0.00446 2.09509 A7 2.09030 -0.00024 0.00000 0.00143 0.00142 2.09172 A8 2.08957 0.00077 0.00000 0.00182 0.00182 2.09139 A9 2.11536 0.00024 0.00000 -0.00954 -0.01051 2.10485 A10 1.61384 0.00520 0.00000 0.03617 0.03595 1.64979 A11 2.07675 -0.00058 0.00000 0.00105 0.00028 2.07702 A12 1.66221 0.00290 0.00000 0.03124 0.03119 1.69340 A13 2.04874 -0.00162 0.00000 -0.01096 -0.01147 2.03727 A14 1.70960 -0.00182 0.00000 -0.00525 -0.00475 1.70484 A15 2.01845 0.00038 0.00000 -0.00002 -0.00007 2.01838 A16 1.89391 0.00022 0.00000 0.00116 0.00111 1.89502 A17 1.88871 -0.00039 0.00000 -0.00086 -0.00079 1.88792 A18 1.88860 -0.00006 0.00000 0.00011 -0.00004 1.88856 A19 1.90361 0.00027 0.00000 0.00243 0.00260 1.90621 A20 1.86480 -0.00049 0.00000 -0.00311 -0.00312 1.86169 A21 2.02152 -0.00115 0.00000 -0.00331 -0.00346 2.01806 A22 1.88978 0.00031 0.00000 0.00036 0.00024 1.89002 A23 1.90773 0.00090 0.00000 0.00355 0.00376 1.91148 A24 1.87902 0.00042 0.00000 0.00322 0.00334 1.88236 A25 1.87939 0.00012 0.00000 -0.00046 -0.00049 1.87891 A26 1.88193 -0.00060 0.00000 -0.00352 -0.00354 1.87839 A27 2.15171 -0.00001 0.00000 -0.00056 -0.00072 2.15099 A28 1.41976 0.00081 0.00000 0.00076 0.00113 1.42089 A29 2.08292 0.00051 0.00000 0.00156 0.00163 2.08455 A30 1.39966 0.00158 0.00000 0.01144 0.01130 1.41096 A31 1.66760 -0.00019 0.00000 -0.02000 -0.01957 1.64802 A32 2.03936 -0.00094 0.00000 -0.00347 -0.00353 2.03583 A33 2.04549 0.00048 0.00000 0.00402 0.00367 2.04916 A34 1.90197 -0.00370 0.00000 -0.02472 -0.02436 1.87761 A35 1.88265 -0.00027 0.00000 -0.00095 -0.00094 1.88171 A36 1.87735 0.00079 0.00000 0.01859 0.01827 1.89562 A37 2.10995 -0.00132 0.00000 -0.01721 -0.01729 2.09267 A38 1.87496 -0.01099 0.00000 -0.07123 -0.07077 1.80420 A39 1.84168 -0.00068 0.00000 -0.00224 -0.00214 1.83955 A40 1.94031 0.00734 0.00000 0.04320 0.04323 1.98354 A41 1.81828 0.00622 0.00000 0.03686 0.03529 1.85356 A42 1.85257 -0.00314 0.00000 -0.02758 -0.02719 1.82538 A43 2.15523 0.00547 0.00000 0.03091 0.03032 2.18556 A44 1.85580 -0.00066 0.00000 0.00073 0.00062 1.85642 A45 1.97924 0.00541 0.00000 0.04389 0.04251 2.02174 A46 1.78660 0.00511 0.00000 0.04520 0.04528 1.83188 A47 1.91585 0.00025 0.00000 -0.00036 -0.00053 1.91532 A48 2.04367 -0.00009 0.00000 0.00289 0.00298 2.04665 A49 2.32321 -0.00017 0.00000 -0.00245 -0.00237 2.32085 A50 1.91391 0.00066 0.00000 -0.00019 -0.00026 1.91366 A51 2.00095 -0.00064 0.00000 -0.00185 -0.00184 1.99911 A52 2.36826 -0.00001 0.00000 0.00214 0.00216 2.37041 A53 2.49370 -0.00885 0.00000 -0.05876 -0.05938 2.43432 A54 3.47035 0.00616 0.00000 0.06912 0.06801 3.53836 D1 0.09509 0.00106 0.00000 0.01127 0.01138 0.10647 D2 -3.13983 -0.00039 0.00000 -0.00264 -0.00258 3.14077 D3 -0.90071 0.00283 0.00000 0.03166 0.03161 -0.86910 D4 2.14755 0.00138 0.00000 0.01775 0.01766 2.16521 D5 -3.00774 0.00166 0.00000 0.02127 0.02133 -2.98641 D6 0.04052 0.00022 0.00000 0.00737 0.00738 0.04790 D7 0.13061 0.00394 0.00000 0.03033 0.03029 0.16090 D8 -1.12922 0.00135 0.00000 0.01523 0.01507 -1.11415 D9 3.12220 0.00030 0.00000 0.01000 0.01003 3.13223 D10 -3.05071 0.00328 0.00000 0.02006 0.02008 -3.03063 D11 1.97265 0.00070 0.00000 0.00496 0.00486 1.97751 D12 -0.05911 -0.00035 0.00000 -0.00026 -0.00019 -0.05930 D13 0.00844 0.00193 0.00000 0.02762 0.02661 0.03506 D14 -1.85294 0.00291 0.00000 0.02951 0.02905 -1.82388 D15 2.06000 0.00081 0.00000 0.01674 0.01637 2.07637 D16 0.19862 0.00179 0.00000 0.01863 0.01881 0.21743 D17 -0.32084 -0.00577 0.00000 -0.05157 -0.05135 -0.37219 D18 1.38326 0.00088 0.00000 0.00629 0.00584 1.38910 D19 3.13726 0.00167 0.00000 0.02106 0.02111 -3.12481 D20 2.91405 -0.00427 0.00000 -0.03764 -0.03738 2.87667 D21 -1.66504 0.00238 0.00000 0.02021 0.01981 -1.64523 D22 0.08896 0.00317 0.00000 0.03498 0.03508 0.12404 D23 0.30946 0.00547 0.00000 0.05045 0.05031 0.35976 D24 2.43454 0.00582 0.00000 0.05147 0.05107 2.48561 D25 -1.83124 0.00515 0.00000 0.04796 0.04757 -1.78367 D26 -1.36758 -0.00250 0.00000 -0.01005 -0.00946 -1.37704 D27 0.75750 -0.00215 0.00000 -0.00903 -0.00870 0.74880 D28 2.77491 -0.00281 0.00000 -0.01255 -0.01220 2.76271 D29 3.13942 -0.00168 0.00000 -0.01896 -0.01852 3.12090 D30 -1.01869 -0.00133 0.00000 -0.01794 -0.01775 -1.03644 D31 0.99873 -0.00199 0.00000 -0.02146 -0.02126 0.97747 D32 -1.11661 0.00033 0.00000 0.01124 0.01058 -1.10604 D33 0.99687 -0.00086 0.00000 0.01212 0.01105 1.00792 D34 3.07632 -0.00279 0.00000 -0.01110 -0.01110 3.06522 D35 1.00649 0.00157 0.00000 0.00980 0.01009 1.01658 D36 3.11998 0.00039 0.00000 0.01068 0.01056 3.13054 D37 -1.08377 -0.00155 0.00000 -0.01254 -0.01159 -1.09535 D38 3.07700 0.00019 0.00000 0.00414 0.00404 3.08105 D39 -1.09270 -0.00100 0.00000 0.00502 0.00452 -1.08818 D40 0.98675 -0.00293 0.00000 -0.01820 -0.01763 0.96912 D41 -0.09069 -0.00047 0.00000 -0.01178 -0.01194 -0.10262 D42 2.02084 -0.00047 0.00000 -0.00955 -0.00975 2.01108 D43 -2.21660 -0.00052 0.00000 -0.01159 -0.01178 -2.22837 D44 -2.21861 -0.00097 0.00000 -0.01335 -0.01331 -2.23192 D45 -0.10708 -0.00097 0.00000 -0.01112 -0.01113 -0.11821 D46 1.93867 -0.00102 0.00000 -0.01317 -0.01315 1.92552 D47 2.04209 -0.00050 0.00000 -0.01102 -0.01098 2.03111 D48 -2.12957 -0.00050 0.00000 -0.00879 -0.00880 -2.13836 D49 -0.08381 -0.00055 0.00000 -0.01083 -0.01082 -0.09464 D50 -0.12182 -0.00395 0.00000 -0.02817 -0.02812 -0.14994 D51 1.14835 -0.00176 0.00000 -0.01852 -0.01811 1.13024 D52 1.16723 0.00424 0.00000 0.03341 0.03213 1.19936 D53 -3.11689 -0.00051 0.00000 -0.00871 -0.00879 -3.12568 D54 -2.23912 -0.00390 0.00000 -0.02888 -0.02866 -2.26777 D55 -0.96895 -0.00171 0.00000 -0.01923 -0.01865 -0.98759 D56 -0.95007 0.00430 0.00000 0.03270 0.03160 -0.91848 D57 1.04900 -0.00046 0.00000 -0.00942 -0.00932 1.03968 D58 2.01912 -0.00347 0.00000 -0.02618 -0.02598 1.99315 D59 -2.99389 -0.00128 0.00000 -0.01653 -0.01597 -3.00986 D60 -2.97502 0.00472 0.00000 0.03540 0.03427 -2.94074 D61 -0.97595 -0.00003 0.00000 -0.00672 -0.00664 -0.98259 D62 0.96577 0.00082 0.00000 0.01198 0.01126 0.97703 D63 -1.17839 0.00060 0.00000 0.01396 0.01403 -1.16436 D64 -1.23564 0.00160 0.00000 0.01642 0.01587 -1.21977 D65 2.90339 0.00137 0.00000 0.01840 0.01864 2.92203 D66 3.03617 0.00186 0.00000 0.01455 0.01407 3.05025 D67 0.89202 0.00163 0.00000 0.01653 0.01685 0.90886 D68 0.08296 0.00198 0.00000 0.00867 0.00886 0.09182 D69 -3.08660 0.00187 0.00000 0.01103 0.01125 -3.07535 D70 0.01788 0.00044 0.00000 0.00156 0.00160 0.01948 D71 -3.13385 0.00067 0.00000 0.00945 0.00941 -3.12444 D72 0.10768 -0.00218 0.00000 -0.01521 -0.01450 0.09318 D73 2.43080 0.00205 0.00000 0.00505 0.00516 2.43596 D74 0.48107 -0.00631 0.00000 -0.07073 -0.07273 0.40834 D75 -2.16650 -0.00063 0.00000 -0.00443 -0.00345 -2.16995 D76 0.15662 0.00360 0.00000 0.01583 0.01621 0.17283 D77 -1.79312 -0.00476 0.00000 -0.05995 -0.06168 -1.85479 D78 2.15588 -0.01090 0.00000 -0.06608 -0.06519 2.09069 D79 -1.80418 -0.00667 0.00000 -0.04583 -0.04553 -1.84971 D80 2.52927 -0.01502 0.00000 -0.12161 -0.12342 2.40585 D81 -2.28510 -0.00319 0.00000 -0.02682 -0.02673 -2.31183 D82 0.89060 -0.00306 0.00000 -0.02983 -0.02976 0.86084 D83 -0.15438 -0.00363 0.00000 -0.01559 -0.01594 -0.17033 D84 3.02131 -0.00350 0.00000 -0.01860 -0.01897 3.00234 D85 1.89078 0.00706 0.00000 0.04821 0.04870 1.93948 D86 -1.21671 0.00720 0.00000 0.04520 0.04567 -1.17104 D87 2.02720 -0.00361 0.00000 -0.02626 -0.02672 2.00049 D88 -1.10120 -0.00390 0.00000 -0.03648 -0.03687 -1.13807 D89 -0.11549 -0.00272 0.00000 -0.01154 -0.01181 -0.12730 D90 3.03929 -0.00302 0.00000 -0.02177 -0.02196 3.01733 D91 1.96502 0.00542 0.00000 0.05869 0.05917 2.02420 D92 -1.16338 0.00512 0.00000 0.04847 0.04902 -1.11436 Item Value Threshold Converged? Maximum Force 0.027656 0.000450 NO RMS Force 0.004237 0.000300 NO Maximum Displacement 0.141677 0.001800 NO RMS Displacement 0.031904 0.001200 NO Predicted change in Energy=-1.900763D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480333 -1.158900 1.095022 2 6 0 -0.284280 -0.587999 -0.174644 3 6 0 -1.277179 0.226054 -0.739424 4 6 0 -2.699401 0.131430 -0.271922 5 6 0 -2.900756 -0.486354 1.105694 6 6 0 -1.682246 -1.036185 1.746033 7 8 0 1.105564 2.591933 1.479137 8 6 0 -0.794799 1.788878 0.286710 9 6 0 -1.009496 1.507126 1.680122 10 6 0 0.618574 2.346681 0.200307 11 8 0 1.347208 2.627854 -0.739697 12 6 0 0.140007 2.112261 2.413252 13 8 0 0.437987 2.284322 3.582998 14 1 0 -1.464344 2.577609 -0.116546 15 1 0 -0.997300 0.408073 1.971042 16 1 0 -3.142046 1.163404 -0.261764 17 1 0 -3.278871 -0.460179 -1.030678 18 1 0 -3.324117 0.304323 1.789799 19 1 0 -3.654338 -1.316655 1.038198 20 1 0 -1.112118 0.652683 -1.744470 21 1 0 0.687360 -0.696863 -0.680087 22 1 0 0.370644 -1.667667 1.574838 23 1 0 -1.811752 -1.502018 2.738432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405850 0.000000 3 C 2.432746 1.402679 0.000000 4 C 2.908221 2.521875 1.500076 0.000000 5 C 2.512147 2.914711 2.558903 1.523163 0.000000 6 C 1.372396 2.417474 2.816882 2.543633 1.482267 7 O 4.090399 3.844297 4.024532 4.857782 5.066154 8 C 3.072727 2.474474 1.930818 2.585868 3.206629 9 C 2.780296 2.890613 2.750818 2.925542 2.807275 10 C 3.781165 3.093231 2.995669 4.017375 4.607765 11 O 4.587549 3.650034 3.557534 4.777655 5.581125 12 C 3.580928 3.764124 3.937710 4.381334 4.208176 13 O 4.346161 4.784534 5.085430 5.416508 4.996087 14 H 4.049404 3.378905 2.439840 2.744686 3.597919 15 H 1.868173 2.470733 2.730950 2.829234 2.274197 16 H 3.784004 3.352884 2.141148 1.122946 2.156354 17 H 3.583103 3.117164 2.136005 1.123164 2.169733 18 H 3.272743 3.727718 3.254696 2.161216 1.128009 19 H 3.178432 3.655026 3.345262 2.173768 1.123317 20 H 3.426908 2.165401 1.104253 2.227009 3.552473 21 H 2.174396 1.100640 2.171338 3.510387 4.013465 22 H 1.101467 2.157613 3.414280 4.009046 3.509651 23 H 2.142710 3.413885 3.920138 3.538122 2.209827 6 7 8 9 10 6 C 0.000000 7 O 4.583269 0.000000 8 C 3.301237 2.382889 0.000000 9 C 2.631609 2.385515 1.437733 0.000000 10 C 4.373422 1.390220 1.521918 2.354850 0.000000 11 O 5.364851 2.232242 2.519044 3.558877 1.222118 12 C 3.698445 1.426520 2.345340 1.491651 2.276204 13 O 4.346906 2.228568 3.553976 2.513996 3.388082 14 H 4.071387 3.025035 1.110407 2.140290 2.119498 15 H 1.614206 3.071360 2.187373 1.136969 3.082978 16 H 3.316694 4.807663 2.490304 2.904624 3.969373 17 H 3.254400 5.902358 3.600609 4.045836 4.958212 18 H 2.120051 4.995172 3.295547 2.610792 4.716198 19 H 2.113964 6.174800 4.287894 3.921862 5.690332 20 H 3.919302 4.366972 2.348898 3.531067 3.105975 21 H 3.408259 3.956428 3.051295 3.647941 3.169067 22 H 2.154631 4.323593 3.868493 3.463406 4.250388 23 H 1.103915 5.182374 4.227900 3.289161 5.211627 11 12 13 14 15 11 O 0.000000 12 C 3.415297 0.000000 13 O 4.430619 1.219304 0.000000 14 H 2.880220 3.031562 4.170313 0.000000 15 H 4.215714 2.096013 2.859853 3.046808 0.000000 16 H 4.746202 4.339114 5.371712 2.199034 3.186830 17 H 5.569670 5.492433 6.529420 3.654627 3.869076 18 H 5.798139 3.956954 4.614042 3.501533 2.336170 19 H 6.613284 5.295781 6.015827 4.614629 3.302233 20 H 3.310461 4.580921 5.783337 2.545494 3.725324 21 H 3.390088 4.214205 5.208027 3.958482 3.329782 22 H 4.976168 3.878658 4.433448 4.924463 2.517329 23 H 6.255578 4.120451 4.484528 4.991488 2.213746 16 17 18 19 20 16 H 0.000000 17 H 1.801658 0.000000 18 H 2.231609 2.922601 0.000000 19 H 2.846583 2.270412 1.817009 0.000000 20 H 2.565124 2.538263 4.183939 4.252577 0.000000 21 H 4.277843 3.988725 4.816083 4.710307 2.488434 22 H 4.871043 4.643889 4.193592 4.075742 4.312819 23 H 4.227923 4.176608 2.539689 2.514017 5.022811 21 22 23 21 H 0.000000 22 H 2.475370 0.000000 23 H 4.310465 2.478759 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.379224 0.449983 1.538073 2 6 0 -1.084782 -0.897329 1.265178 3 6 0 -1.279365 -1.411137 -0.025421 4 6 0 -2.212492 -0.733189 -0.984529 5 6 0 -2.523143 0.726806 -0.681318 6 6 0 -1.973460 1.247974 0.592788 7 8 0 2.441990 0.114600 0.117788 8 6 0 0.360285 -0.675273 -0.731192 9 6 0 0.283917 0.759057 -0.668392 10 6 0 1.692208 -1.037497 -0.090093 11 8 0 2.201206 -2.101841 0.228753 12 6 0 1.630733 1.233149 -0.236712 13 8 0 2.180083 2.315161 -0.117693 14 1 0 0.396143 -1.074490 -1.766732 15 1 0 -0.437266 1.183649 0.101229 16 1 0 -1.770361 -0.791115 -2.015147 17 1 0 -3.171484 -1.317201 -1.012122 18 1 0 -2.110269 1.358151 -1.519974 19 1 0 -3.636163 0.876890 -0.658835 20 1 0 -1.057732 -2.475840 -0.216892 21 1 0 -0.607272 -1.520749 2.036371 22 1 0 -1.078227 0.861959 2.514242 23 1 0 -2.201665 2.300120 0.836796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2799116 0.7230216 0.5718391 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 460.3082608054 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) = 0.473914442367E-01 A.U. after 16 cycles Convg = 0.5678D-08 -V/T = 1.0010 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 0.010408523 -0.021476400 -0.016397065 2 6 -0.002091875 -0.007977168 -0.009158955 3 6 0.009351613 0.018965471 0.018626825 4 6 -0.000143343 -0.004983713 -0.003473922 5 6 -0.000609293 -0.003388655 -0.002917985 6 6 -0.008548005 -0.018345330 -0.004678980 7 8 -0.000111014 0.000750230 0.000066989 8 6 -0.002684196 0.021363678 0.016217024 9 6 0.033253192 0.003965797 -0.000733116 10 6 0.000402134 -0.000248670 -0.000546232 11 8 0.000237474 -0.000399270 -0.000119885 12 6 0.001790405 -0.000848043 -0.005274582 13 8 -0.000255127 0.001128147 0.000370212 14 1 -0.009705436 -0.013631923 -0.014645051 15 1 -0.024083623 0.029316451 0.023997650 16 1 -0.002152348 0.000388991 -0.001437764 17 1 0.000229925 -0.001183287 -0.000905558 18 1 -0.000538460 0.000174629 0.001359615 19 1 -0.001702869 -0.000210781 0.000305308 20 1 -0.002433230 -0.003337030 -0.003267651 21 1 0.000633082 -0.000348958 -0.000076571 22 1 0.000132185 -0.001755581 0.000783987 23 1 -0.001379713 0.002081415 0.001905705 ------------------------------------------------------------------- Cartesian Forces: Max 0.033253192 RMS 0.009870522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022889099 RMS 0.003363616 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 --- -0.04656 0.00151 0.00361 0.00597 0.00741 Eigenvalues --- 0.00911 0.01090 0.01163 0.01331 0.01573 Eigenvalues --- 0.01659 0.01879 0.02044 0.02232 0.02615 Eigenvalues --- 0.03055 0.03139 0.03410 0.03683 0.03785 Eigenvalues --- 0.04057 0.04287 0.04731 0.04867 0.05286 Eigenvalues --- 0.05995 0.07007 0.07534 0.07922 0.08486 Eigenvalues --- 0.10090 0.10515 0.11081 0.11599 0.12231 Eigenvalues --- 0.13471 0.15075 0.16322 0.16913 0.23115 Eigenvalues --- 0.26895 0.32657 0.33321 0.35199 0.36226 Eigenvalues --- 0.37681 0.37926 0.39968 0.40155 0.40840 Eigenvalues --- 0.40898 0.41200 0.41657 0.42121 0.43923 Eigenvalues --- 0.46177 0.47823 0.49951 0.56993 0.64991 Eigenvalues --- 0.72223 1.19658 1.20721 Eigenvectors required to have negative eigenvalues: R8 R16 D17 D23 D80 1 -0.65598 -0.19525 -0.19138 0.18295 0.15915 D25 D24 R17 D85 D81 1 0.15267 0.15260 -0.13711 -0.13179 -0.12490 RFO step: Lambda0=7.777505914D-05 Lambda=-3.35846723D-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)= 0.02975455 RMS(Int)= 0.00103107 Iteration 2 RMS(Cart)= 0.00082509 RMS(Int)= 0.00080307 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00080307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65667 0.00026 0.00000 0.00186 0.00177 2.65844 R2 2.59345 0.00414 0.00000 -0.00535 -0.00548 2.58797 R3 3.53034 0.02289 0.00000 0.19507 0.19509 3.72542 R4 2.08147 0.00125 0.00000 0.00104 0.00104 2.08251 R5 2.65068 -0.00062 0.00000 0.00395 0.00462 2.65530 R6 2.07991 0.00063 0.00000 0.00080 0.00080 2.08071 R7 2.83473 0.00131 0.00000 0.00328 0.00327 2.83800 R8 3.64872 -0.00129 0.00000 -0.07132 -0.07147 3.57725 R9 2.08674 0.00132 0.00000 0.00433 0.00433 2.09106 R10 2.87836 0.00024 0.00000 -0.00149 -0.00160 2.87676 R11 2.12206 0.00119 0.00000 0.00174 0.00174 2.12380 R12 2.12247 0.00112 0.00000 0.00164 0.00164 2.12411 R13 2.80108 0.00104 0.00000 -0.00082 -0.00091 2.80017 R14 2.13163 0.00115 0.00000 0.00041 0.00041 2.13204 R15 2.12276 0.00128 0.00000 0.00207 0.00207 2.12484 R16 4.97302 0.01420 0.00000 0.10911 0.10442 5.07744 R17 3.05041 0.01280 0.00000 0.09862 0.10316 3.15356 R18 2.08610 0.00100 0.00000 0.00061 0.00061 2.08670 R19 2.62714 -0.00039 0.00000 -0.00147 -0.00147 2.62567 R20 2.69573 -0.00023 0.00000 0.00156 0.00169 2.69742 R21 2.71692 -0.00060 0.00000 -0.00366 -0.00364 2.71328 R22 2.87601 0.00055 0.00000 0.00019 0.00007 2.87607 R23 2.09836 0.00149 0.00000 0.00208 0.00208 2.10044 R24 2.81881 -0.00070 0.00000 -0.00819 -0.00811 2.81070 R25 2.14856 0.00132 0.00000 -0.02082 -0.01652 2.13204 R26 2.30947 0.00014 0.00000 -0.00007 -0.00007 2.30940 R27 2.30415 0.00045 0.00000 0.00017 0.00017 2.30432 A1 2.11091 -0.00052 0.00000 0.00043 0.00017 2.11108 A2 1.69256 0.00041 0.00000 -0.00421 -0.00474 1.68783 A3 2.06377 -0.00010 0.00000 -0.00082 -0.00058 2.06319 A4 2.10746 0.00060 0.00000 0.00011 0.00011 2.10757 A5 1.97899 0.00065 0.00000 0.01370 0.01361 1.99260 A6 2.09509 -0.00065 0.00000 -0.00486 -0.00488 2.09021 A7 2.09172 -0.00001 0.00000 0.00122 0.00119 2.09291 A8 2.09139 0.00055 0.00000 0.00272 0.00272 2.09411 A9 2.10485 0.00014 0.00000 -0.00902 -0.00972 2.09513 A10 1.64979 0.00373 0.00000 0.03152 0.03134 1.68114 A11 2.07702 -0.00069 0.00000 -0.00195 -0.00288 2.07414 A12 1.69340 0.00245 0.00000 0.02880 0.02856 1.72196 A13 2.03727 -0.00154 0.00000 -0.01290 -0.01351 2.02376 A14 1.70484 -0.00070 0.00000 0.00229 0.00290 1.70775 A15 2.01838 0.00032 0.00000 -0.00016 -0.00025 2.01814 A16 1.89502 0.00017 0.00000 0.00128 0.00123 1.89625 A17 1.88792 -0.00033 0.00000 -0.00148 -0.00137 1.88655 A18 1.88856 -0.00014 0.00000 0.00136 0.00122 1.88978 A19 1.90621 0.00026 0.00000 0.00075 0.00094 1.90715 A20 1.86169 -0.00034 0.00000 -0.00193 -0.00194 1.85974 A21 2.01806 -0.00106 0.00000 -0.00335 -0.00339 2.01467 A22 1.89002 0.00023 0.00000 0.00160 0.00140 1.89142 A23 1.91148 0.00077 0.00000 0.00191 0.00214 1.91362 A24 1.88236 0.00047 0.00000 0.00441 0.00451 1.88687 A25 1.87891 0.00016 0.00000 -0.00064 -0.00072 1.87818 A26 1.87839 -0.00056 0.00000 -0.00409 -0.00409 1.87429 A27 2.15099 -0.00007 0.00000 0.00007 0.00008 2.15107 A28 1.42089 0.00008 0.00000 -0.00488 -0.00427 1.41662 A29 2.08455 0.00043 0.00000 0.00077 0.00082 2.08538 A30 1.41096 0.00157 0.00000 0.01151 0.01111 1.42207 A31 1.64802 -0.00067 0.00000 -0.02823 -0.02753 1.62049 A32 2.03583 -0.00070 0.00000 -0.00228 -0.00236 2.03347 A33 2.04916 0.00027 0.00000 0.00202 0.00162 2.05079 A34 1.87761 -0.00271 0.00000 -0.02211 -0.02157 1.85605 A35 1.88171 -0.00055 0.00000 -0.00107 -0.00104 1.88067 A36 1.89562 0.00133 0.00000 0.01784 0.01728 1.91289 A37 2.09267 -0.00165 0.00000 -0.02129 -0.02131 2.07136 A38 1.80420 -0.00787 0.00000 -0.05064 -0.05019 1.75401 A39 1.83955 -0.00052 0.00000 -0.00251 -0.00222 1.83733 A40 1.98354 0.00513 0.00000 0.03312 0.03317 2.01670 A41 1.85356 0.00424 0.00000 0.02741 0.02620 1.87976 A42 1.82538 -0.00257 0.00000 -0.02589 -0.02529 1.80009 A43 2.18556 0.00360 0.00000 0.02148 0.02070 2.20625 A44 1.85642 -0.00001 0.00000 0.00322 0.00292 1.85934 A45 2.02174 0.00437 0.00000 0.04364 0.04133 2.06307 A46 1.83188 0.00393 0.00000 0.04663 0.04664 1.87852 A47 1.91532 0.00017 0.00000 -0.00039 -0.00060 1.91472 A48 2.04665 -0.00004 0.00000 0.00234 0.00244 2.04909 A49 2.32085 -0.00013 0.00000 -0.00180 -0.00171 2.31914 A50 1.91366 0.00042 0.00000 -0.00092 -0.00086 1.91280 A51 1.99911 -0.00040 0.00000 -0.00082 -0.00088 1.99823 A52 2.37041 -0.00001 0.00000 0.00177 0.00171 2.37212 A53 2.43432 -0.00683 0.00000 -0.05235 -0.05326 2.38106 A54 3.53836 0.00595 0.00000 0.08254 0.08101 3.61937 D1 0.10647 0.00093 0.00000 0.01139 0.01148 0.11795 D2 3.14077 -0.00024 0.00000 0.00168 0.00174 -3.14067 D3 -0.86910 0.00248 0.00000 0.03141 0.03110 -0.83800 D4 2.16521 0.00132 0.00000 0.02171 0.02136 2.18656 D5 -2.98641 0.00144 0.00000 0.01793 0.01798 -2.96843 D6 0.04790 0.00028 0.00000 0.00822 0.00824 0.05614 D7 0.16090 0.00304 0.00000 0.02214 0.02208 0.18298 D8 -1.11415 0.00100 0.00000 0.01138 0.01136 -1.10279 D9 3.13223 0.00059 0.00000 0.01167 0.01176 -3.13919 D10 -3.03063 0.00249 0.00000 0.01541 0.01540 -3.01524 D11 1.97751 0.00045 0.00000 0.00465 0.00468 1.98218 D12 -0.05930 0.00005 0.00000 0.00494 0.00508 -0.05422 D13 0.03506 0.00179 0.00000 0.02962 0.02850 0.06356 D14 -1.82388 0.00220 0.00000 0.02907 0.02847 -1.79541 D15 2.07637 0.00096 0.00000 0.01872 0.01833 2.09470 D16 0.21743 0.00137 0.00000 0.01816 0.01830 0.23573 D17 -0.37219 -0.00469 0.00000 -0.04356 -0.04340 -0.41559 D18 1.38910 0.00053 0.00000 0.00807 0.00755 1.39665 D19 -3.12481 0.00175 0.00000 0.02868 0.02865 -3.09617 D20 2.87667 -0.00349 0.00000 -0.03376 -0.03356 2.84311 D21 -1.64523 0.00173 0.00000 0.01787 0.01739 -1.62784 D22 0.12404 0.00295 0.00000 0.03848 0.03849 0.16253 D23 0.35976 0.00458 0.00000 0.04322 0.04315 0.40292 D24 2.48561 0.00476 0.00000 0.04588 0.04553 2.53114 D25 -1.78367 0.00427 0.00000 0.04350 0.04316 -1.74051 D26 -1.37704 -0.00138 0.00000 -0.00992 -0.00935 -1.38639 D27 0.74880 -0.00120 0.00000 -0.00725 -0.00697 0.74184 D28 2.76271 -0.00169 0.00000 -0.00964 -0.00934 2.75337 D29 3.12090 -0.00154 0.00000 -0.02511 -0.02464 3.09626 D30 -1.03644 -0.00137 0.00000 -0.02245 -0.02226 -1.05870 D31 0.97747 -0.00186 0.00000 -0.02483 -0.02463 0.95283 D32 -1.10604 0.00024 0.00000 0.01417 0.01359 -1.09245 D33 1.00792 -0.00053 0.00000 0.01057 0.00967 1.01760 D34 3.06522 -0.00213 0.00000 -0.00565 -0.00574 3.05948 D35 1.01658 0.00151 0.00000 0.01591 0.01612 1.03270 D36 3.13054 0.00075 0.00000 0.01231 0.01221 -3.14044 D37 -1.09535 -0.00085 0.00000 -0.00390 -0.00321 -1.09856 D38 3.08105 0.00031 0.00000 0.00941 0.00932 3.09036 D39 -1.08818 -0.00046 0.00000 0.00581 0.00540 -1.08278 D40 0.96912 -0.00205 0.00000 -0.01040 -0.01001 0.95911 D41 -0.10262 -0.00055 0.00000 -0.01227 -0.01246 -0.11509 D42 2.01108 -0.00049 0.00000 -0.00759 -0.00784 2.00325 D43 -2.22837 -0.00061 0.00000 -0.01052 -0.01076 -2.23914 D44 -2.23192 -0.00089 0.00000 -0.01489 -0.01484 -2.24676 D45 -0.11821 -0.00083 0.00000 -0.01021 -0.01021 -0.12842 D46 1.92552 -0.00094 0.00000 -0.01314 -0.01314 1.91238 D47 2.03111 -0.00055 0.00000 -0.01374 -0.01371 2.01741 D48 -2.13836 -0.00049 0.00000 -0.00906 -0.00908 -2.14744 D49 -0.09464 -0.00060 0.00000 -0.01199 -0.01200 -0.10664 D50 -0.14994 -0.00296 0.00000 -0.02015 -0.02008 -0.17002 D51 1.13024 -0.00169 0.00000 -0.01785 -0.01732 1.11292 D52 1.19936 0.00304 0.00000 0.03218 0.03048 1.22984 D53 -3.12568 -0.00068 0.00000 -0.01022 -0.01033 -3.13600 D54 -2.26777 -0.00289 0.00000 -0.02333 -0.02303 -2.29081 D55 -0.98759 -0.00162 0.00000 -0.02103 -0.02027 -1.00787 D56 -0.91848 0.00310 0.00000 0.02900 0.02753 -0.89095 D57 1.03968 -0.00061 0.00000 -0.01339 -0.01328 1.02639 D58 1.99315 -0.00256 0.00000 -0.02047 -0.02018 1.97297 D59 -3.00986 -0.00129 0.00000 -0.01817 -0.01742 -3.02728 D60 -2.94074 0.00343 0.00000 0.03186 0.03038 -2.91036 D61 -0.98259 -0.00028 0.00000 -0.01053 -0.01043 -0.99302 D62 0.97703 0.00095 0.00000 0.01809 0.01730 0.99433 D63 -1.16436 0.00080 0.00000 0.02312 0.02312 -1.14123 D64 -1.21977 0.00152 0.00000 0.02000 0.01927 -1.20050 D65 2.92203 0.00137 0.00000 0.02503 0.02510 2.94713 D66 3.05025 0.00151 0.00000 0.01671 0.01624 3.06649 D67 0.90886 0.00136 0.00000 0.02174 0.02207 0.93093 D68 0.09182 0.00119 0.00000 0.00418 0.00434 0.09617 D69 -3.07535 0.00131 0.00000 0.00928 0.00945 -3.06591 D70 0.01948 0.00031 0.00000 0.00091 0.00095 0.02043 D71 -3.12444 0.00083 0.00000 0.01120 0.01114 -3.11330 D72 0.09318 -0.00195 0.00000 -0.01970 -0.01884 0.07434 D73 2.43596 0.00076 0.00000 -0.00841 -0.00832 2.42765 D74 0.40834 -0.00661 0.00000 -0.09340 -0.09567 0.31267 D75 -2.16995 -0.00042 0.00000 -0.00315 -0.00204 -2.17199 D76 0.17283 0.00229 0.00000 0.00815 0.00849 0.18132 D77 -1.85479 -0.00508 0.00000 -0.07685 -0.07887 -1.93366 D78 2.09069 -0.00788 0.00000 -0.05189 -0.05081 2.03988 D79 -1.84971 -0.00517 0.00000 -0.04060 -0.04028 -1.89000 D80 2.40585 -0.01254 0.00000 -0.12559 -0.12764 2.27821 D81 -2.31183 -0.00246 0.00000 -0.01468 -0.01452 -2.32635 D82 0.86084 -0.00261 0.00000 -0.02096 -0.02079 0.84005 D83 -0.17033 -0.00226 0.00000 -0.00764 -0.00797 -0.17829 D84 3.00234 -0.00242 0.00000 -0.01392 -0.01424 2.98811 D85 1.93948 0.00549 0.00000 0.04284 0.04311 1.98259 D86 -1.17104 0.00533 0.00000 0.03656 0.03684 -1.13419 D87 2.00049 -0.00270 0.00000 -0.02365 -0.02408 1.97640 D88 -1.13807 -0.00338 0.00000 -0.03707 -0.03741 -1.17548 D89 -0.12730 -0.00179 0.00000 -0.00614 -0.00637 -0.13367 D90 3.01733 -0.00246 0.00000 -0.01956 -0.01969 2.99764 D91 2.02420 0.00535 0.00000 0.07075 0.07108 2.09528 D92 -1.11436 0.00468 0.00000 0.05733 0.05776 -1.05660 Item Value Threshold Converged? Maximum Force 0.022889 0.000450 NO RMS Force 0.003364 0.000300 NO Maximum Displacement 0.119825 0.001800 NO RMS Displacement 0.029407 0.001200 NO Predicted change in Energy=-1.557916D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491357 -1.180071 1.090939 2 6 0 -0.282676 -0.581964 -0.165154 3 6 0 -1.263991 0.266267 -0.705426 4 6 0 -2.694320 0.136679 -0.266349 5 6 0 -2.909214 -0.509041 1.095383 6 6 0 -1.692803 -1.060431 1.737258 7 8 0 1.129302 2.602187 1.455084 8 6 0 -0.793867 1.797768 0.303002 9 6 0 -0.983960 1.530991 1.700941 10 6 0 0.622926 2.341591 0.187714 11 8 0 1.340902 2.595621 -0.768041 12 6 0 0.173712 2.139583 2.409210 13 8 0 0.483681 2.337473 3.571828 14 1 0 -1.481838 2.550463 -0.139259 15 1 0 -1.060708 0.455453 2.032935 16 1 0 -3.158834 1.159903 -0.248466 17 1 0 -3.247298 -0.452487 -1.047720 18 1 0 -3.352552 0.262621 1.788839 19 1 0 -3.654505 -1.345940 1.003462 20 1 0 -1.103671 0.693969 -1.713297 21 1 0 0.689897 -0.689834 -0.669935 22 1 0 0.354435 -1.703030 1.565904 23 1 0 -1.829292 -1.537958 2.723500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406787 0.000000 3 C 2.432239 1.405123 0.000000 4 C 2.903293 2.518475 1.501806 0.000000 5 C 2.509250 2.914271 2.559448 1.522317 0.000000 6 C 1.369495 2.415898 2.812598 2.539793 1.481785 7 O 4.130933 3.841571 3.981479 4.864375 5.110649 8 C 3.095139 2.478631 1.892997 2.587489 3.228611 9 C 2.822165 2.904942 2.732863 2.956293 2.869675 10 C 3.802571 3.080877 2.943658 4.008982 4.628821 11 O 4.590079 3.618912 3.495036 4.751958 5.583436 12 C 3.633215 3.773918 3.908613 4.404072 4.271508 13 O 4.413459 4.803691 5.063511 5.447457 5.074165 14 H 4.051089 3.354215 2.363377 2.704186 3.594761 15 H 1.971410 2.552090 2.752405 2.838488 2.286094 16 H 3.792746 3.363529 2.144254 1.123869 2.157225 17 H 3.563489 3.095912 2.137119 1.124029 2.170344 18 H 3.279461 3.735713 3.253222 2.161696 1.128225 19 H 3.168702 3.649460 3.351726 2.175439 1.124415 20 H 3.427929 2.167668 1.106542 2.221350 3.549071 21 H 2.176320 1.101062 2.175561 3.506982 4.012809 22 H 1.102016 2.158531 3.414142 4.004570 3.506907 23 H 2.140890 3.413249 3.915651 3.534386 2.208091 6 7 8 9 10 6 C 0.000000 7 O 4.632350 0.000000 8 C 3.321818 2.381799 0.000000 9 C 2.686865 2.381970 1.435806 0.000000 10 C 4.397436 1.389444 1.521952 2.351385 0.000000 11 O 5.370903 2.233183 2.518123 3.554475 1.222083 12 C 3.765035 1.427413 2.342895 1.487358 2.275444 13 O 4.432661 2.228790 3.550864 2.510897 3.386981 14 H 4.074847 3.059846 1.111507 2.161837 2.140226 15 H 1.668794 3.120660 2.205829 1.128225 3.130013 16 H 3.319974 4.834291 2.510787 2.944141 3.986019 17 H 3.246867 5.894887 3.592689 4.075784 4.930700 18 H 2.123180 5.066752 3.333355 2.688255 4.763417 19 H 2.113822 6.219042 4.307760 3.986856 5.706115 20 H 3.915523 4.320428 2.319442 3.517379 3.051170 21 H 3.407225 3.942865 3.055540 3.654437 3.151124 22 H 2.152552 4.375796 3.894753 3.502631 4.281408 23 H 1.104235 5.244326 4.249469 3.343451 5.243519 11 12 13 14 15 11 O 0.000000 12 C 3.415439 0.000000 13 O 4.431245 1.219394 0.000000 14 H 2.892277 3.066653 4.204854 0.000000 15 H 4.265386 2.121714 2.880161 3.047104 0.000000 16 H 4.751722 4.373657 5.408256 2.181261 3.178549 17 H 5.515502 5.511125 6.560816 3.599981 3.885353 18 H 5.831726 4.042571 4.711766 3.528647 2.312859 19 H 6.605166 5.364722 6.106441 4.605242 3.321538 20 H 3.238167 4.551545 5.757893 2.463164 3.754063 21 H 3.350767 4.213452 5.215330 3.936695 3.417866 22 H 4.989871 3.938210 4.512881 4.936768 2.622936 23 H 6.271161 4.199418 4.592218 5.003129 2.245282 16 17 18 19 20 16 H 0.000000 17 H 1.801787 0.000000 18 H 2.234559 2.927204 0.000000 19 H 2.844691 2.274076 1.815341 0.000000 20 H 2.566421 2.520415 4.184314 4.248383 0.000000 21 H 4.290907 3.962393 4.826399 4.701548 2.494072 22 H 4.881739 4.622484 4.201813 4.063920 4.315649 23 H 4.228324 4.172660 2.536927 2.515314 5.019282 21 22 23 21 H 0.000000 22 H 2.477514 0.000000 23 H 4.310572 2.477083 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413328 0.448294 1.541065 2 6 0 -1.083847 -0.889738 1.257934 3 6 0 -1.238589 -1.384817 -0.047946 4 6 0 -2.208739 -0.731224 -0.989778 5 6 0 -2.556388 0.717366 -0.676444 6 6 0 -2.011876 1.241037 0.598296 7 8 0 2.452418 0.097683 0.127667 8 6 0 0.365441 -0.654830 -0.739062 9 6 0 0.312627 0.778208 -0.667294 10 6 0 1.684633 -1.040588 -0.085408 11 8 0 2.167049 -2.114159 0.243543 12 6 0 1.660745 1.230087 -0.230695 13 8 0 2.231770 2.301736 -0.119247 14 1 0 0.358012 -1.084050 -1.764324 15 1 0 -0.445773 1.250004 0.022002 16 1 0 -1.784862 -0.774943 -2.029729 17 1 0 -3.150623 -1.344536 -1.001772 18 1 0 -2.169892 1.365248 -1.515349 19 1 0 -3.673693 0.839598 -0.644867 20 1 0 -1.016381 -2.450860 -0.244440 21 1 0 -0.603709 -1.512008 2.029027 22 1 0 -1.129186 0.858040 2.523822 23 1 0 -2.257858 2.288660 0.845916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2844644 0.7151109 0.5681541 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 459.7620061452 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) = 0.317250210460E-01 A.U. after 15 cycles Convg = 0.5875D-08 -V/T = 1.0007 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 0.010255038 -0.016773435 -0.013822591 2 6 -0.002101213 -0.006005917 -0.007520243 3 6 0.009258961 0.016677034 0.016754436 4 6 -0.000665957 -0.003527492 -0.003451605 5 6 -0.000522068 -0.002179752 -0.002139016 6 6 -0.007649796 -0.016432641 -0.004064140 7 8 -0.000333625 0.000550311 -0.000038054 8 6 -0.004718249 0.014766648 0.011494755 9 6 0.030634477 0.000569877 -0.000857991 10 6 -0.000539673 0.000853261 -0.000363779 11 8 0.000150020 -0.000222549 -0.000154696 12 6 0.001103255 -0.001978877 -0.004767121 13 8 -0.000087833 0.000706799 0.000434571 14 1 -0.006999878 -0.011287190 -0.009935272 15 1 -0.022269885 0.028418268 0.019639382 16 1 -0.001671837 -0.000132674 -0.001249510 17 1 0.000624356 -0.000950528 -0.000435877 18 1 -0.000449823 -0.000335363 0.000986395 19 1 -0.001195315 0.000167349 0.000062271 20 1 -0.001751682 -0.003605537 -0.002810265 21 1 0.000200599 -0.000270874 -0.000039638 22 1 -0.000152872 -0.001403913 0.000590997 23 1 -0.001117000 0.002397196 0.001686992 ------------------------------------------------------------------- Cartesian Forces: Max 0.030634477 RMS 0.008555085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019009463 RMS 0.002740511 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 --- -0.04664 0.00209 0.00361 0.00571 0.00733 Eigenvalues --- 0.00906 0.01087 0.01160 0.01325 0.01563 Eigenvalues --- 0.01651 0.01869 0.02047 0.02166 0.02611 Eigenvalues --- 0.03052 0.03128 0.03379 0.03649 0.03726 Eigenvalues --- 0.04054 0.04244 0.04702 0.04804 0.05257 Eigenvalues --- 0.05961 0.06964 0.07499 0.07921 0.08485 Eigenvalues --- 0.10066 0.10439 0.10973 0.11563 0.12167 Eigenvalues --- 0.13398 0.15013 0.16296 0.16821 0.22838 Eigenvalues --- 0.26770 0.32648 0.33265 0.35155 0.36205 Eigenvalues --- 0.37620 0.37902 0.39967 0.40155 0.40834 Eigenvalues --- 0.40892 0.41179 0.41647 0.42093 0.43903 Eigenvalues --- 0.46163 0.47748 0.49826 0.56560 0.64872 Eigenvalues --- 0.72023 1.19657 1.20715 Eigenvectors required to have negative eigenvalues: R8 D17 R16 D23 D80 1 0.65878 0.19139 0.18720 -0.18305 -0.15894 D24 D25 R17 D85 D81 1 -0.15299 -0.15295 0.13723 0.12984 0.12395 RFO step: Lambda0=1.526372015D-08 Lambda=-2.77852037D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.02821589 RMS(Int)= 0.00108965 Iteration 2 RMS(Cart)= 0.00081631 RMS(Int)= 0.00086047 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00086047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65844 -0.00021 0.00000 0.00340 0.00332 2.66176 R2 2.58797 0.00398 0.00000 -0.00559 -0.00554 2.58243 R3 3.72542 0.01901 0.00000 0.19637 0.19624 3.92166 R4 2.08251 0.00080 0.00000 0.00071 0.00071 2.08322 R5 2.65530 -0.00110 0.00000 0.00162 0.00233 2.65763 R6 2.08071 0.00022 0.00000 0.00024 0.00024 2.08095 R7 2.83800 0.00125 0.00000 0.00306 0.00298 2.84098 R8 3.57725 -0.00257 0.00000 -0.05767 -0.05771 3.51954 R9 2.09106 0.00091 0.00000 0.00417 0.00417 2.09523 R10 2.87676 0.00010 0.00000 -0.00132 -0.00150 2.87526 R11 2.12380 0.00055 0.00000 0.00058 0.00058 2.12439 R12 2.12411 0.00049 0.00000 0.00075 0.00075 2.12486 R13 2.80017 0.00076 0.00000 -0.00085 -0.00092 2.79925 R14 2.13204 0.00055 0.00000 -0.00068 -0.00068 2.13136 R15 2.12484 0.00066 0.00000 0.00134 0.00134 2.12617 R16 5.07744 0.01009 0.00000 0.10494 0.09995 5.17739 R17 3.15356 0.01160 0.00000 0.11634 0.12105 3.27461 R18 2.08670 0.00061 0.00000 -0.00001 -0.00001 2.08670 R19 2.62567 -0.00048 0.00000 -0.00084 -0.00091 2.62476 R20 2.69742 -0.00033 0.00000 0.00082 0.00092 2.69834 R21 2.71328 -0.00139 0.00000 -0.00628 -0.00615 2.70713 R22 2.87607 -0.00002 0.00000 0.00053 0.00038 2.87646 R23 2.10044 0.00064 0.00000 0.00234 0.00234 2.10278 R24 2.81070 -0.00155 0.00000 -0.00946 -0.00933 2.80137 R25 2.13204 -0.00047 0.00000 -0.02298 -0.01835 2.11369 R26 2.30940 0.00016 0.00000 -0.00012 -0.00012 2.30928 R27 2.30432 0.00051 0.00000 0.00047 0.00047 2.30479 A1 2.11108 -0.00042 0.00000 0.00033 0.00002 2.11110 A2 1.68783 0.00001 0.00000 -0.00631 -0.00687 1.68096 A3 2.06319 0.00000 0.00000 -0.00092 -0.00067 2.06252 A4 2.10757 0.00040 0.00000 0.00045 0.00051 2.10809 A5 1.99260 0.00071 0.00000 0.01506 0.01484 2.00744 A6 2.09021 -0.00048 0.00000 -0.00432 -0.00433 2.08588 A7 2.09291 0.00007 0.00000 0.00068 0.00064 2.09355 A8 2.09411 0.00031 0.00000 0.00284 0.00287 2.09697 A9 2.09513 0.00007 0.00000 -0.00860 -0.00903 2.08610 A10 1.68114 0.00269 0.00000 0.02703 0.02691 1.70805 A11 2.07414 -0.00080 0.00000 -0.00421 -0.00512 2.06902 A12 1.72196 0.00204 0.00000 0.02556 0.02519 1.74715 A13 2.02376 -0.00140 0.00000 -0.01354 -0.01412 2.00964 A14 1.70775 -0.00002 0.00000 0.00608 0.00674 1.71449 A15 2.01814 0.00034 0.00000 0.00000 -0.00013 2.01801 A16 1.89625 0.00014 0.00000 0.00166 0.00161 1.89785 A17 1.88655 -0.00033 0.00000 -0.00239 -0.00226 1.88430 A18 1.88978 -0.00022 0.00000 0.00187 0.00174 1.89153 A19 1.90715 0.00025 0.00000 -0.00021 -0.00002 1.90713 A20 1.85974 -0.00022 0.00000 -0.00102 -0.00104 1.85871 A21 2.01467 -0.00103 0.00000 -0.00299 -0.00294 2.01173 A22 1.89142 0.00021 0.00000 0.00260 0.00234 1.89376 A23 1.91362 0.00067 0.00000 0.00060 0.00084 1.91446 A24 1.88687 0.00050 0.00000 0.00496 0.00505 1.89192 A25 1.87818 0.00020 0.00000 -0.00077 -0.00090 1.87729 A26 1.87429 -0.00053 0.00000 -0.00461 -0.00460 1.86970 A27 2.15107 -0.00016 0.00000 -0.00004 0.00006 2.15113 A28 1.41662 -0.00042 0.00000 -0.00952 -0.00876 1.40786 A29 2.08538 0.00046 0.00000 0.00120 0.00122 2.08660 A30 1.42207 0.00153 0.00000 0.01203 0.01146 1.43353 A31 1.62049 -0.00070 0.00000 -0.03131 -0.03026 1.59023 A32 2.03347 -0.00052 0.00000 -0.00136 -0.00145 2.03202 A33 2.05079 0.00005 0.00000 -0.00127 -0.00168 2.04911 A34 1.85605 -0.00200 0.00000 -0.02134 -0.02068 1.83537 A35 1.88067 -0.00055 0.00000 -0.00109 -0.00106 1.87961 A36 1.91289 0.00154 0.00000 0.01593 0.01517 1.92807 A37 2.07136 -0.00176 0.00000 -0.02359 -0.02353 2.04783 A38 1.75401 -0.00535 0.00000 -0.03444 -0.03400 1.72000 A39 1.83733 -0.00044 0.00000 -0.00285 -0.00244 1.83489 A40 2.01670 0.00344 0.00000 0.02565 0.02568 2.04239 A41 1.87976 0.00281 0.00000 0.02071 0.01980 1.89956 A42 1.80009 -0.00216 0.00000 -0.02339 -0.02265 1.77744 A43 2.20625 0.00222 0.00000 0.01244 0.01158 2.21783 A44 1.85934 0.00041 0.00000 0.00546 0.00499 1.86434 A45 2.06307 0.00330 0.00000 0.04154 0.03838 2.10146 A46 1.87852 0.00294 0.00000 0.04527 0.04514 1.92366 A47 1.91472 0.00009 0.00000 -0.00018 -0.00040 1.91432 A48 2.04909 0.00003 0.00000 0.00183 0.00193 2.05101 A49 2.31914 -0.00012 0.00000 -0.00149 -0.00140 2.31774 A50 1.91280 0.00022 0.00000 -0.00140 -0.00123 1.91157 A51 1.99823 -0.00022 0.00000 -0.00015 -0.00028 1.99795 A52 2.37212 0.00000 0.00000 0.00144 0.00131 2.37343 A53 2.38106 -0.00549 0.00000 -0.04999 -0.05096 2.33010 A54 3.61937 0.00556 0.00000 0.09011 0.08820 3.70757 D1 0.11795 0.00087 0.00000 0.01244 0.01251 0.13045 D2 -3.14067 -0.00010 0.00000 0.00484 0.00488 -3.13579 D3 -0.83800 0.00212 0.00000 0.02879 0.02828 -0.80972 D4 2.18656 0.00116 0.00000 0.02119 0.02066 2.20722 D5 -2.96843 0.00123 0.00000 0.01515 0.01520 -2.95323 D6 0.05614 0.00027 0.00000 0.00756 0.00757 0.06371 D7 0.18298 0.00229 0.00000 0.01449 0.01440 0.19738 D8 -1.10279 0.00063 0.00000 0.00641 0.00652 -1.09627 D9 -3.13919 0.00075 0.00000 0.01302 0.01317 -3.12602 D10 -3.01524 0.00190 0.00000 0.01166 0.01160 -3.00364 D11 1.98218 0.00024 0.00000 0.00358 0.00372 1.98590 D12 -0.05422 0.00036 0.00000 0.01020 0.01037 -0.04385 D13 0.06356 0.00154 0.00000 0.03000 0.02885 0.09241 D14 -1.79541 0.00160 0.00000 0.02666 0.02605 -1.76936 D15 2.09470 0.00099 0.00000 0.01992 0.01952 2.11423 D16 0.23573 0.00104 0.00000 0.01658 0.01672 0.25245 D17 -0.41559 -0.00382 0.00000 -0.03701 -0.03691 -0.45250 D18 1.39665 0.00028 0.00000 0.00787 0.00728 1.40393 D19 -3.09617 0.00165 0.00000 0.02989 0.02977 -3.06640 D20 2.84311 -0.00284 0.00000 -0.02926 -0.02911 2.81399 D21 -1.62784 0.00126 0.00000 0.01562 0.01507 -1.61277 D22 0.16253 0.00263 0.00000 0.03764 0.03756 0.20009 D23 0.40292 0.00382 0.00000 0.03627 0.03626 0.43918 D24 2.53114 0.00388 0.00000 0.04000 0.03970 2.57084 D25 -1.74051 0.00352 0.00000 0.03841 0.03813 -1.70238 D26 -1.38639 -0.00067 0.00000 -0.00945 -0.00892 -1.39531 D27 0.74184 -0.00062 0.00000 -0.00572 -0.00548 0.73636 D28 2.75337 -0.00097 0.00000 -0.00731 -0.00705 2.74632 D29 3.09626 -0.00137 0.00000 -0.02644 -0.02600 3.07026 D30 -1.05870 -0.00131 0.00000 -0.02271 -0.02256 -1.08126 D31 0.95283 -0.00167 0.00000 -0.02430 -0.02413 0.92870 D32 -1.09245 0.00027 0.00000 0.01807 0.01757 -1.07488 D33 1.01760 -0.00033 0.00000 0.01023 0.00953 1.02713 D34 3.05948 -0.00150 0.00000 0.00002 -0.00013 3.05935 D35 1.03270 0.00147 0.00000 0.02160 0.02174 1.05444 D36 -3.14044 0.00087 0.00000 0.01376 0.01370 -3.12674 D37 -1.09856 -0.00030 0.00000 0.00355 0.00404 -1.09452 D38 3.09036 0.00050 0.00000 0.01507 0.01497 3.10533 D39 -1.08278 -0.00010 0.00000 0.00723 0.00693 -1.07585 D40 0.95911 -0.00127 0.00000 -0.00298 -0.00273 0.95637 D41 -0.11509 -0.00057 0.00000 -0.01163 -0.01184 -0.12693 D42 2.00325 -0.00047 0.00000 -0.00524 -0.00550 1.99775 D43 -2.23914 -0.00061 0.00000 -0.00895 -0.00921 -2.24835 D44 -2.24676 -0.00081 0.00000 -0.01525 -0.01520 -2.26196 D45 -0.12842 -0.00071 0.00000 -0.00886 -0.00887 -0.13729 D46 1.91238 -0.00086 0.00000 -0.01257 -0.01258 1.89980 D47 2.01741 -0.00057 0.00000 -0.01495 -0.01492 2.00249 D48 -2.14744 -0.00046 0.00000 -0.00856 -0.00858 -2.15603 D49 -0.10664 -0.00061 0.00000 -0.01226 -0.01230 -0.11894 D50 -0.17002 -0.00216 0.00000 -0.01363 -0.01352 -0.18354 D51 1.11292 -0.00151 0.00000 -0.01672 -0.01613 1.09680 D52 1.22984 0.00203 0.00000 0.02939 0.02747 1.25731 D53 -3.13600 -0.00076 0.00000 -0.01245 -0.01258 3.13460 D54 -2.29081 -0.00211 0.00000 -0.01875 -0.01840 -2.30920 D55 -1.00787 -0.00146 0.00000 -0.02184 -0.02100 -1.02886 D56 -0.89095 0.00208 0.00000 0.02428 0.02260 -0.86835 D57 1.02639 -0.00071 0.00000 -0.01756 -0.01745 1.00894 D58 1.97297 -0.00184 0.00000 -0.01549 -0.01513 1.95784 D59 -3.02728 -0.00120 0.00000 -0.01858 -0.01773 -3.04501 D60 -2.91036 0.00235 0.00000 0.02754 0.02586 -2.88450 D61 -0.99302 -0.00044 0.00000 -0.01430 -0.01418 -1.00720 D62 0.99433 0.00094 0.00000 0.02301 0.02221 1.01653 D63 -1.14123 0.00090 0.00000 0.02974 0.02964 -1.11159 D64 -1.20050 0.00144 0.00000 0.02383 0.02302 -1.17748 D65 2.94713 0.00141 0.00000 0.03056 0.03046 2.97758 D66 3.06649 0.00126 0.00000 0.01939 0.01899 3.08548 D67 0.93093 0.00122 0.00000 0.02613 0.02643 0.95736 D68 0.09617 0.00063 0.00000 0.00048 0.00063 0.09680 D69 -3.06591 0.00089 0.00000 0.00733 0.00746 -3.05844 D70 0.02043 0.00015 0.00000 -0.00049 -0.00046 0.01997 D71 -3.11330 0.00081 0.00000 0.01118 0.01110 -3.10220 D72 0.07434 -0.00181 0.00000 -0.02386 -0.02294 0.05140 D73 2.42765 -0.00026 0.00000 -0.02055 -0.02046 2.40719 D74 0.31267 -0.00669 0.00000 -0.11253 -0.11475 0.19792 D75 -2.17199 -0.00031 0.00000 -0.00287 -0.00175 -2.17374 D76 0.18132 0.00124 0.00000 0.00044 0.00073 0.18205 D77 -1.93366 -0.00519 0.00000 -0.09154 -0.09356 -2.02722 D78 2.03988 -0.00547 0.00000 -0.04141 -0.04031 1.99957 D79 -1.89000 -0.00392 0.00000 -0.03810 -0.03783 -1.92783 D80 2.27821 -0.01035 0.00000 -0.13008 -0.13212 2.14609 D81 -2.32635 -0.00167 0.00000 -0.00286 -0.00266 -2.32901 D82 0.84005 -0.00200 0.00000 -0.01121 -0.01097 0.82908 D83 -0.17829 -0.00119 0.00000 -0.00015 -0.00047 -0.17876 D84 2.98811 -0.00152 0.00000 -0.00850 -0.00878 2.97933 D85 1.98259 0.00415 0.00000 0.03976 0.03988 2.02247 D86 -1.13419 0.00382 0.00000 0.03141 0.03157 -1.10262 D87 1.97640 -0.00199 0.00000 -0.01919 -0.01952 1.95688 D88 -1.17548 -0.00285 0.00000 -0.03447 -0.03468 -1.21016 D89 -0.13367 -0.00098 0.00000 -0.00024 -0.00042 -0.13409 D90 2.99764 -0.00185 0.00000 -0.01551 -0.01557 2.98206 D91 2.09528 0.00513 0.00000 0.08197 0.08206 2.17734 D92 -1.05660 0.00427 0.00000 0.06669 0.06691 -0.98970 Item Value Threshold Converged? Maximum Force 0.019009 0.000450 NO RMS Force 0.002741 0.000300 NO Maximum Displacement 0.131224 0.001800 NO RMS Displacement 0.027855 0.001200 NO Predicted change in Energy=-1.301989D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500997 -1.194204 1.091621 2 6 0 -0.280159 -0.573122 -0.153161 3 6 0 -1.251670 0.300489 -0.673554 4 6 0 -2.689023 0.138935 -0.263586 5 6 0 -2.917774 -0.530336 1.083551 6 6 0 -1.704253 -1.081883 1.729626 7 8 0 1.154911 2.603426 1.429574 8 6 0 -0.796186 1.808813 0.319543 9 6 0 -0.958533 1.554416 1.719944 10 6 0 0.623192 2.339026 0.173953 11 8 0 1.326680 2.572496 -0.797606 12 6 0 0.212059 2.154516 2.403439 13 8 0 0.538782 2.367912 3.558969 14 1 0 -1.499971 2.533158 -0.147589 15 1 0 -1.130149 0.512908 2.089928 16 1 0 -3.174756 1.152544 -0.242781 17 1 0 -3.213953 -0.450284 -1.064585 18 1 0 -3.382502 0.222586 1.782991 19 1 0 -3.653759 -1.373454 0.967874 20 1 0 -1.095373 0.724005 -1.686240 21 1 0 0.694147 -0.679051 -0.655282 22 1 0 0.340533 -1.727059 1.564018 23 1 0 -1.847275 -1.566023 2.711705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408543 0.000000 3 C 2.431761 1.406357 0.000000 4 C 2.898500 2.514328 1.503381 0.000000 5 C 2.506312 2.913469 2.559998 1.521522 0.000000 6 C 1.366562 2.414905 2.809102 2.536348 1.481300 7 O 4.156710 3.828177 3.939327 4.869942 5.150433 8 C 3.114700 2.482610 1.862458 2.590630 3.249071 9 C 2.856404 2.914641 2.717921 2.988741 2.930838 10 C 3.819637 3.066538 2.896379 4.000326 4.647478 11 O 4.593214 3.590565 3.438792 4.725808 5.584058 12 C 3.666503 3.770743 3.879151 4.426270 4.329711 13 O 4.456189 4.806273 5.039266 5.477133 5.145417 14 H 4.053001 3.337207 2.307185 2.675743 3.593169 15 H 2.075255 2.633134 2.774297 2.847626 2.301469 16 H 3.799585 3.371150 2.147050 1.124176 2.158073 17 H 3.544401 3.074562 2.137082 1.124425 2.169935 18 H 3.284564 3.742509 3.252864 2.162496 1.127865 19 H 3.160277 3.643957 3.356546 2.175898 1.125123 20 H 3.427728 2.167358 1.108750 2.214943 3.544891 21 H 2.178399 1.101190 2.178540 3.502623 4.011438 22 H 1.102391 2.159984 3.413618 4.000035 3.504220 23 H 2.139016 3.413087 3.911341 3.530974 2.206695 6 7 8 9 10 6 C 0.000000 7 O 4.674008 0.000000 8 C 3.342012 2.381251 0.000000 9 C 2.739756 2.377264 1.432549 0.000000 10 C 4.420377 1.388963 1.522155 2.346818 0.000000 11 O 5.378470 2.234009 2.517497 3.549189 1.222019 12 C 3.821067 1.427902 2.340661 1.482421 2.274573 13 O 4.503197 2.229216 3.548043 2.507138 3.386192 14 H 4.078502 3.088815 1.112744 2.176871 2.156130 15 H 1.732850 3.166675 2.219272 1.118517 3.174882 16 H 3.323467 4.862906 2.530710 2.987547 4.000727 17 H 3.238167 5.884977 3.586772 4.106013 4.902848 18 H 2.126265 5.136284 3.368505 2.766472 4.807692 19 H 2.113256 6.257159 4.325838 4.049971 5.718839 20 H 3.911534 4.278352 2.299889 3.508617 3.003677 21 H 3.406227 3.915812 3.059550 3.655328 3.130727 22 H 2.150541 4.408444 3.917045 3.532699 4.306416 23 H 1.104232 5.295402 4.268108 3.392726 5.271888 11 12 13 14 15 11 O 0.000000 12 C 3.415228 0.000000 13 O 4.431973 1.219645 0.000000 14 H 2.900694 3.095506 4.233484 0.000000 15 H 4.314599 2.143523 2.895591 3.037213 0.000000 16 H 4.752581 4.413270 5.451678 2.172571 3.167190 17 H 5.461303 5.527182 6.588058 3.560835 3.901402 18 H 5.861566 4.127733 4.809676 3.551029 2.291635 19 H 6.594862 5.426967 6.187809 4.598334 3.344544 20 H 3.173788 4.525618 5.734554 2.409187 3.782224 21 H 3.315556 4.197295 5.202695 3.923033 3.504997 22 H 5.003591 3.973381 4.559376 4.946362 2.730739 23 H 6.286223 4.263601 4.678351 5.009937 2.285351 16 17 18 19 20 16 H 0.000000 17 H 1.801654 0.000000 18 H 2.238690 2.930846 0.000000 19 H 2.841794 2.275206 1.812550 0.000000 20 H 2.567305 2.500758 4.185444 4.241343 0.000000 21 H 4.300385 3.936129 4.834997 4.692666 2.496762 22 H 4.890183 4.601531 4.208331 4.053984 4.316678 23 H 4.228688 4.168099 2.533486 2.518216 5.015127 21 22 23 21 H 0.000000 22 H 2.479649 0.000000 23 H 4.310702 2.475807 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436081 0.461135 1.538656 2 6 0 -1.075086 -0.870985 1.257348 3 6 0 -1.201090 -1.360521 -0.055023 4 6 0 -2.207946 -0.740605 -0.983516 5 6 0 -2.589667 0.699283 -0.673611 6 6 0 -2.046852 1.238193 0.594922 7 8 0 2.459060 0.083274 0.137467 8 6 0 0.369963 -0.639195 -0.748009 9 6 0 0.339732 0.791131 -0.674178 10 6 0 1.677794 -1.043853 -0.082587 11 8 0 2.137328 -2.124244 0.256402 12 6 0 1.684652 1.226093 -0.227444 13 8 0 2.272749 2.289423 -0.122536 14 1 0 0.327332 -1.094029 -1.762656 15 1 0 -0.452050 1.310638 -0.078969 16 1 0 -1.805827 -0.782739 -2.032466 17 1 0 -3.132298 -1.380701 -0.969982 18 1 0 -2.233404 1.354141 -1.519967 19 1 0 -3.710005 0.793626 -0.630692 20 1 0 -0.981637 -2.430657 -0.244694 21 1 0 -0.588547 -1.484049 2.031977 22 1 0 -1.162716 0.877928 2.521926 23 1 0 -2.306452 2.284162 0.835511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2896328 0.7088881 0.5652010 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 459.3625689589 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) = 0.186467743559E-01 A.U. after 15 cycles Convg = 0.4774D-08 -V/T = 1.0004 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 0.009992368 -0.012808103 -0.011512625 2 6 -0.001985012 -0.004705439 -0.005929568 3 6 0.008527183 0.013864323 0.014078402 4 6 -0.000854213 -0.002311896 -0.003183942 5 6 -0.000327808 -0.001349086 -0.001515984 6 6 -0.006941738 -0.015045422 -0.003562913 7 8 -0.000397544 0.000445738 -0.000153046 8 6 -0.005767178 0.010333149 0.007548606 9 6 0.027540525 -0.001968607 -0.000787783 10 6 -0.001029161 0.001412685 -0.000186294 11 8 0.000059559 0.000033304 -0.000213545 12 6 0.000548480 -0.002363860 -0.003997393 13 8 0.000144473 0.000206269 0.000467835 14 1 -0.005144021 -0.009161905 -0.006433861 15 1 -0.020181033 0.026988998 0.016135647 16 1 -0.001317801 -0.000324420 -0.001069418 17 1 0.000752769 -0.000818852 -0.000216073 18 1 -0.000412046 -0.000526963 0.000847721 19 1 -0.000889883 0.000285404 -0.000108847 20 1 -0.001052309 -0.003427584 -0.002211642 21 1 -0.000014333 -0.000199660 -0.000034978 22 1 -0.000288872 -0.001092267 0.000465634 23 1 -0.000962403 0.002534193 0.001574070 ------------------------------------------------------------------- Cartesian Forces: Max 0.027540525 RMS 0.007418564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015717822 RMS 0.002264151 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 --- -0.04662 0.00266 0.00362 0.00560 0.00721 Eigenvalues --- 0.00902 0.01083 0.01152 0.01320 0.01561 Eigenvalues --- 0.01637 0.01854 0.02009 0.02131 0.02603 Eigenvalues --- 0.03048 0.03116 0.03349 0.03611 0.03703 Eigenvalues --- 0.04049 0.04205 0.04663 0.04750 0.05230 Eigenvalues --- 0.05928 0.06924 0.07468 0.07920 0.08484 Eigenvalues --- 0.10039 0.10376 0.10871 0.11531 0.12110 Eigenvalues --- 0.13341 0.14954 0.16269 0.16728 0.22520 Eigenvalues --- 0.26659 0.32642 0.33207 0.35118 0.36186 Eigenvalues --- 0.37565 0.37879 0.39967 0.40154 0.40829 Eigenvalues --- 0.40887 0.41157 0.41636 0.42065 0.43884 Eigenvalues --- 0.46148 0.47667 0.49702 0.56163 0.64756 Eigenvalues --- 0.71831 1.19657 1.20711 Eigenvectors required to have negative eigenvalues: R8 D17 D23 R16 D80 1 -0.66196 -0.19127 0.18312 -0.17945 0.15741 D24 D25 R17 D85 D7 1 0.15336 0.15324 -0.13653 -0.12832 0.12390 RFO step: Lambda0=1.714457167D-05 Lambda=-2.31467563D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.02789213 RMS(Int)= 0.00112403 Iteration 2 RMS(Cart)= 0.00084670 RMS(Int)= 0.00087349 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00087349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66176 -0.00048 0.00000 0.00351 0.00346 2.66522 R2 2.58243 0.00394 0.00000 -0.00464 -0.00444 2.57798 R3 3.92166 0.01572 0.00000 0.19649 0.19629 4.11795 R4 2.08322 0.00051 0.00000 0.00050 0.00050 2.08372 R5 2.65763 -0.00113 0.00000 0.00088 0.00159 2.65922 R6 2.08095 0.00002 0.00000 -0.00003 -0.00003 2.08092 R7 2.84098 0.00123 0.00000 0.00294 0.00280 2.84378 R8 3.51954 -0.00291 0.00000 -0.04860 -0.04857 3.47096 R9 2.09523 0.00056 0.00000 0.00376 0.00376 2.09900 R10 2.87526 0.00023 0.00000 -0.00075 -0.00097 2.87429 R11 2.12439 0.00026 0.00000 -0.00004 -0.00004 2.12435 R12 2.12486 0.00023 0.00000 0.00037 0.00037 2.12522 R13 2.79925 0.00057 0.00000 -0.00077 -0.00080 2.79845 R14 2.13136 0.00034 0.00000 -0.00096 -0.00096 2.13040 R15 2.12617 0.00038 0.00000 0.00099 0.00099 2.12717 R16 5.17739 0.00720 0.00000 0.09742 0.09238 5.26977 R17 3.27461 0.01040 0.00000 0.13144 0.13608 3.41069 R18 2.08670 0.00041 0.00000 -0.00030 -0.00030 2.08639 R19 2.62476 -0.00045 0.00000 -0.00057 -0.00070 2.62406 R20 2.69834 -0.00022 0.00000 0.00078 0.00086 2.69921 R21 2.70713 -0.00139 0.00000 -0.00707 -0.00688 2.70025 R22 2.87646 -0.00036 0.00000 0.00027 0.00011 2.87656 R23 2.10278 -0.00001 0.00000 0.00200 0.00200 2.10478 R24 2.80137 -0.00183 0.00000 -0.01015 -0.00997 2.79140 R25 2.11369 -0.00123 0.00000 -0.02098 -0.01624 2.09745 R26 2.30928 0.00021 0.00000 -0.00006 -0.00006 2.30922 R27 2.30479 0.00052 0.00000 0.00072 0.00072 2.30551 A1 2.11110 -0.00032 0.00000 0.00021 -0.00013 2.11096 A2 1.68096 -0.00017 0.00000 -0.00708 -0.00767 1.67329 A3 2.06252 0.00005 0.00000 -0.00067 -0.00044 2.06209 A4 2.10809 0.00027 0.00000 0.00045 0.00057 2.10866 A5 2.00744 0.00067 0.00000 0.01459 0.01428 2.02172 A6 2.08588 -0.00032 0.00000 -0.00372 -0.00374 2.08214 A7 2.09355 0.00009 0.00000 0.00051 0.00046 2.09401 A8 2.09697 0.00014 0.00000 0.00235 0.00239 2.09937 A9 2.08610 0.00003 0.00000 -0.00824 -0.00850 2.07760 A10 1.70805 0.00191 0.00000 0.02338 0.02332 1.73137 A11 2.06902 -0.00085 0.00000 -0.00618 -0.00696 2.06206 A12 1.74715 0.00163 0.00000 0.02287 0.02241 1.76955 A13 2.00964 -0.00118 0.00000 -0.01268 -0.01318 1.99646 A14 1.71449 0.00034 0.00000 0.00671 0.00736 1.72185 A15 2.01801 0.00033 0.00000 -0.00006 -0.00022 2.01779 A16 1.89785 0.00011 0.00000 0.00201 0.00196 1.89981 A17 1.88430 -0.00031 0.00000 -0.00289 -0.00274 1.88155 A18 1.89153 -0.00024 0.00000 0.00213 0.00203 1.89356 A19 1.90713 0.00021 0.00000 -0.00081 -0.00063 1.90651 A20 1.85871 -0.00013 0.00000 -0.00041 -0.00043 1.85828 A21 2.01173 -0.00093 0.00000 -0.00248 -0.00236 2.00936 A22 1.89376 0.00022 0.00000 0.00328 0.00299 1.89674 A23 1.91446 0.00055 0.00000 -0.00034 -0.00012 1.91433 A24 1.89192 0.00043 0.00000 0.00455 0.00463 1.89656 A25 1.87729 0.00021 0.00000 -0.00063 -0.00078 1.87651 A26 1.86970 -0.00047 0.00000 -0.00464 -0.00461 1.86508 A27 2.15113 -0.00021 0.00000 -0.00012 0.00000 2.15114 A28 1.40786 -0.00071 0.00000 -0.01277 -0.01196 1.39589 A29 2.08660 0.00049 0.00000 0.00168 0.00166 2.08826 A30 1.43353 0.00140 0.00000 0.01217 0.01150 1.44503 A31 1.59023 -0.00062 0.00000 -0.03200 -0.03072 1.55951 A32 2.03202 -0.00039 0.00000 -0.00066 -0.00074 2.03129 A33 2.04911 -0.00013 0.00000 -0.00438 -0.00478 2.04433 A34 1.83537 -0.00147 0.00000 -0.02097 -0.02024 1.81512 A35 1.87961 -0.00042 0.00000 -0.00077 -0.00076 1.87885 A36 1.92807 0.00151 0.00000 0.01427 0.01337 1.94144 A37 2.04783 -0.00172 0.00000 -0.02525 -0.02512 2.02271 A38 1.72000 -0.00346 0.00000 -0.02117 -0.02074 1.69926 A39 1.83489 -0.00035 0.00000 -0.00265 -0.00218 1.83271 A40 2.04239 0.00220 0.00000 0.01799 0.01800 2.06039 A41 1.89956 0.00184 0.00000 0.01649 0.01582 1.91538 A42 1.77744 -0.00178 0.00000 -0.02120 -0.02035 1.75709 A43 2.21783 0.00119 0.00000 0.00317 0.00230 2.22014 A44 1.86434 0.00060 0.00000 0.00683 0.00624 1.87057 A45 2.10146 0.00236 0.00000 0.03661 0.03275 2.13421 A46 1.92366 0.00217 0.00000 0.04272 0.04261 1.96627 A47 1.91432 0.00004 0.00000 0.00001 -0.00022 1.91410 A48 2.05101 0.00008 0.00000 0.00150 0.00160 2.05262 A49 2.31774 -0.00011 0.00000 -0.00139 -0.00130 2.31644 A50 1.91157 0.00004 0.00000 -0.00180 -0.00154 1.91003 A51 1.99795 -0.00011 0.00000 -0.00010 -0.00027 1.99768 A52 2.37343 0.00005 0.00000 0.00164 0.00147 2.37490 A53 2.33010 -0.00446 0.00000 -0.04991 -0.05084 2.27927 A54 3.70757 0.00507 0.00000 0.09525 0.09309 3.80067 D1 0.13045 0.00082 0.00000 0.01461 0.01466 0.14511 D2 -3.13579 0.00001 0.00000 0.00690 0.00692 -3.12887 D3 -0.80972 0.00176 0.00000 0.02720 0.02654 -0.78319 D4 2.20722 0.00095 0.00000 0.01948 0.01880 2.22602 D5 -2.95323 0.00104 0.00000 0.01458 0.01462 -2.93861 D6 0.06371 0.00023 0.00000 0.00687 0.00688 0.07059 D7 0.19738 0.00161 0.00000 0.00787 0.00775 0.20513 D8 -1.09627 0.00031 0.00000 0.00193 0.00211 -1.09416 D9 -3.12602 0.00080 0.00000 0.01386 0.01404 -3.11198 D10 -3.00364 0.00138 0.00000 0.00786 0.00776 -2.99587 D11 1.98590 0.00008 0.00000 0.00192 0.00211 1.98801 D12 -0.04385 0.00057 0.00000 0.01385 0.01405 -0.02980 D13 0.09241 0.00128 0.00000 0.02913 0.02802 0.12043 D14 -1.76936 0.00114 0.00000 0.02408 0.02353 -1.74583 D15 2.11423 0.00094 0.00000 0.02070 0.02031 2.13454 D16 0.25245 0.00080 0.00000 0.01565 0.01582 0.26827 D17 -0.45250 -0.00305 0.00000 -0.03315 -0.03309 -0.48559 D18 1.40393 0.00009 0.00000 0.00626 0.00564 1.40956 D19 -3.06640 0.00139 0.00000 0.02631 0.02612 -3.04028 D20 2.81399 -0.00224 0.00000 -0.02528 -0.02519 2.78880 D21 -1.61277 0.00091 0.00000 0.01413 0.01354 -1.59923 D22 0.20009 0.00220 0.00000 0.03417 0.03402 0.23411 D23 0.43918 0.00308 0.00000 0.03110 0.03113 0.47031 D24 2.57084 0.00307 0.00000 0.03542 0.03518 2.60602 D25 -1.70238 0.00281 0.00000 0.03446 0.03423 -1.66814 D26 -1.39531 -0.00025 0.00000 -0.00863 -0.00815 -1.40346 D27 0.73636 -0.00025 0.00000 -0.00431 -0.00410 0.73225 D28 2.74632 -0.00051 0.00000 -0.00528 -0.00505 2.74127 D29 3.07026 -0.00114 0.00000 -0.02458 -0.02420 3.04605 D30 -1.08126 -0.00114 0.00000 -0.02026 -0.02016 -1.10142 D31 0.92870 -0.00140 0.00000 -0.02123 -0.02110 0.90760 D32 -1.07488 0.00033 0.00000 0.02071 0.02028 -1.05459 D33 1.02713 -0.00018 0.00000 0.01024 0.00971 1.03684 D34 3.05935 -0.00095 0.00000 0.00554 0.00537 3.06472 D35 1.05444 0.00138 0.00000 0.02524 0.02533 1.07977 D36 -3.12674 0.00087 0.00000 0.01477 0.01476 -3.11198 D37 -1.09452 0.00010 0.00000 0.01007 0.01042 -1.08410 D38 3.10533 0.00066 0.00000 0.01966 0.01955 3.12488 D39 -1.07585 0.00014 0.00000 0.00919 0.00898 -1.06687 D40 0.95637 -0.00063 0.00000 0.00449 0.00463 0.96100 D41 -0.12693 -0.00052 0.00000 -0.01071 -0.01093 -0.13785 D42 1.99775 -0.00043 0.00000 -0.00398 -0.00424 1.99351 D43 -2.24835 -0.00056 0.00000 -0.00786 -0.00814 -2.25649 D44 -2.26196 -0.00070 0.00000 -0.01496 -0.01492 -2.27688 D45 -0.13729 -0.00061 0.00000 -0.00823 -0.00823 -0.14552 D46 1.89980 -0.00075 0.00000 -0.01211 -0.01213 1.88767 D47 2.00249 -0.00053 0.00000 -0.01520 -0.01518 1.98730 D48 -2.15603 -0.00044 0.00000 -0.00847 -0.00850 -2.16452 D49 -0.11894 -0.00057 0.00000 -0.01235 -0.01240 -0.13133 D50 -0.18354 -0.00149 0.00000 -0.00880 -0.00866 -0.19221 D51 1.09680 -0.00129 0.00000 -0.01580 -0.01519 1.08161 D52 1.25731 0.00127 0.00000 0.02586 0.02388 1.28118 D53 3.13460 -0.00080 0.00000 -0.01485 -0.01499 3.11961 D54 -2.30920 -0.00148 0.00000 -0.01484 -0.01446 -2.32367 D55 -1.02886 -0.00127 0.00000 -0.02184 -0.02099 -1.04985 D56 -0.86835 0.00129 0.00000 0.01982 0.01808 -0.85028 D57 1.00894 -0.00078 0.00000 -0.02089 -0.02079 0.98815 D58 1.95784 -0.00125 0.00000 -0.01140 -0.01102 1.94682 D59 -3.04501 -0.00105 0.00000 -0.01841 -0.01754 -3.06254 D60 -2.88450 0.00151 0.00000 0.02325 0.02153 -2.86297 D61 -1.00720 -0.00055 0.00000 -0.01745 -0.01734 -1.02454 D62 1.01653 0.00088 0.00000 0.02584 0.02509 1.04162 D63 -1.11159 0.00097 0.00000 0.03535 0.03512 -1.07647 D64 -1.17748 0.00132 0.00000 0.02596 0.02518 -1.15230 D65 2.97758 0.00141 0.00000 0.03547 0.03521 3.01280 D66 3.08548 0.00107 0.00000 0.02093 0.02065 3.10614 D67 0.95736 0.00116 0.00000 0.03044 0.03068 0.98805 D68 0.09680 0.00024 0.00000 -0.00270 -0.00256 0.09424 D69 -3.05844 0.00058 0.00000 0.00466 0.00478 -3.05366 D70 0.01997 0.00002 0.00000 -0.00236 -0.00234 0.01762 D71 -3.10220 0.00070 0.00000 0.00881 0.00871 -3.09349 D72 0.05140 -0.00164 0.00000 -0.02583 -0.02496 0.02644 D73 2.40719 -0.00097 0.00000 -0.03143 -0.03135 2.37584 D74 0.19792 -0.00654 0.00000 -0.12814 -0.13005 0.06787 D75 -2.17374 -0.00021 0.00000 -0.00172 -0.00072 -2.17446 D76 0.18205 0.00045 0.00000 -0.00733 -0.00710 0.17495 D77 -2.02722 -0.00511 0.00000 -0.10404 -0.10581 -2.13303 D78 1.99957 -0.00367 0.00000 -0.03202 -0.03104 1.96852 D79 -1.92783 -0.00301 0.00000 -0.03762 -0.03743 -1.96526 D80 2.14609 -0.00858 0.00000 -0.13434 -0.13614 2.00995 D81 -2.32901 -0.00096 0.00000 0.00715 0.00738 -2.32163 D82 0.82908 -0.00137 0.00000 -0.00178 -0.00151 0.82756 D83 -0.17876 -0.00041 0.00000 0.00697 0.00668 -0.17208 D84 2.97933 -0.00082 0.00000 -0.00196 -0.00221 2.97712 D85 2.02247 0.00311 0.00000 0.03667 0.03672 2.05919 D86 -1.10262 0.00270 0.00000 0.02774 0.02783 -1.07480 D87 1.95688 -0.00142 0.00000 -0.01561 -0.01575 1.94113 D88 -1.21016 -0.00231 0.00000 -0.03029 -0.03031 -1.24046 D89 -0.13409 -0.00035 0.00000 0.00610 0.00598 -0.12810 D90 2.98206 -0.00124 0.00000 -0.00858 -0.00857 2.97349 D91 2.17734 0.00481 0.00000 0.09090 0.09072 2.26806 D92 -0.98970 0.00392 0.00000 0.07622 0.07616 -0.91353 Item Value Threshold Converged? Maximum Force 0.015718 0.000450 NO RMS Force 0.002264 0.000300 NO Maximum Displacement 0.139218 0.001800 NO RMS Displacement 0.027559 0.001200 NO Predicted change in Energy=-1.099013D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508593 -1.201824 1.096626 2 6 0 -0.276667 -0.562494 -0.138938 3 6 0 -1.240184 0.330151 -0.643941 4 6 0 -2.683549 0.138910 -0.263494 5 6 0 -2.926076 -0.550234 1.070568 6 6 0 -1.715965 -1.100061 1.723496 7 8 0 1.180800 2.595680 1.402518 8 6 0 -0.801413 1.820771 0.335444 9 6 0 -0.935005 1.576958 1.737046 10 6 0 0.619459 2.337590 0.158944 11 8 0 1.305103 2.557226 -0.828430 12 6 0 0.252727 2.157544 2.395958 13 8 0 0.601768 2.375580 3.544475 14 1 0 -1.519775 2.523561 -0.144762 15 1 0 -1.203820 0.579200 2.142192 16 1 0 -3.189998 1.142327 -0.243759 17 1 0 -3.179353 -0.452485 -1.081541 18 1 0 -3.412831 0.184721 1.773313 19 1 0 -3.651865 -1.399452 0.932208 20 1 0 -1.085523 0.747350 -1.661670 21 1 0 0.700154 -0.665204 -0.636793 22 1 0 0.329732 -1.740013 1.569298 23 1 0 -1.865156 -1.585987 2.703593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410373 0.000000 3 C 2.431409 1.407198 0.000000 4 C 2.894465 2.510092 1.504864 0.000000 5 C 2.503892 2.912460 2.560636 1.521007 0.000000 6 C 1.364210 2.414377 2.806534 2.533653 1.480876 7 O 4.167572 3.804519 3.896380 4.872834 5.183956 8 C 3.130691 2.486031 1.836754 2.594190 3.267456 9 C 2.883331 2.920613 2.704951 3.021183 2.988897 10 C 3.831344 3.049961 2.851790 3.990301 4.662768 11 O 4.596280 3.565116 3.387091 4.698590 5.582596 12 C 3.681471 3.755605 3.848264 4.446266 4.381040 13 O 4.474672 4.792856 5.011926 5.504238 5.208291 14 H 4.054877 3.327024 2.266803 2.656130 3.592064 15 H 2.179127 2.714154 2.797478 2.858457 2.321673 16 H 3.805471 3.377114 2.149779 1.124155 2.159137 17 H 3.526880 3.053881 2.136444 1.124620 2.169166 18 H 3.288619 3.748408 3.253408 2.163917 1.127360 19 H 3.153768 3.638655 3.360354 2.175752 1.125648 20 H 3.426416 2.165329 1.110741 2.208796 3.540690 21 H 2.180315 1.101176 2.180755 3.497913 4.009719 22 H 1.102658 2.161560 3.413011 3.996166 3.502084 23 H 2.137800 3.413330 3.907449 3.528264 2.205699 6 7 8 9 10 6 C 0.000000 7 O 4.706673 0.000000 8 C 3.360707 2.380819 0.000000 9 C 2.788640 2.371990 1.428908 0.000000 10 C 4.440661 1.388593 1.522212 2.342077 0.000000 11 O 5.386550 2.234739 2.516819 3.544104 1.221988 12 C 3.865222 1.428358 2.338877 1.477143 2.274014 13 O 4.557184 2.229732 3.546070 2.503252 3.385791 14 H 4.081607 3.113260 1.113802 2.186141 2.168673 15 H 1.804858 3.209318 2.228849 1.109922 3.217072 16 H 3.327337 4.891456 2.549726 3.032736 4.012827 17 H 3.229411 5.871354 3.581919 4.135235 4.873837 18 H 2.128967 5.201121 3.400534 2.842404 4.847720 19 H 2.112695 6.287839 4.341779 4.109514 5.727794 20 H 3.907650 4.235775 2.285042 3.501739 2.958118 21 H 3.405539 3.875973 3.062682 3.651869 3.107487 22 H 2.148998 4.421580 3.934599 3.553871 4.324336 23 H 1.104071 5.334509 4.283186 3.435639 5.295564 11 12 13 14 15 11 O 0.000000 12 C 3.415248 0.000000 13 O 4.432829 1.220025 0.000000 14 H 2.906625 3.119454 4.258323 0.000000 15 H 4.362554 2.162660 2.907495 3.018364 0.000000 16 H 4.748654 4.455461 5.499920 2.169620 3.155119 17 H 5.406734 5.539353 6.610209 3.533922 3.919127 18 H 5.886998 4.209042 4.904476 3.568311 2.274075 19 H 6.582300 5.480933 6.258450 4.593006 3.372247 20 H 3.112079 4.499323 5.709819 2.375818 3.809413 21 H 3.284318 4.167214 5.170982 3.916427 3.591158 22 H 5.016644 3.985003 4.573122 4.953458 2.838792 23 H 6.300154 4.312086 4.742026 5.012065 2.332503 16 17 18 19 20 16 H 0.000000 17 H 1.801504 0.000000 18 H 2.243935 2.934406 0.000000 19 H 2.838461 2.274907 1.809475 0.000000 20 H 2.568130 2.481990 4.187126 4.233565 0.000000 21 H 4.307543 3.910707 4.842276 4.684118 2.496863 22 H 4.897301 4.582396 4.213431 4.046601 4.316141 23 H 4.229159 4.164035 2.529056 2.522881 5.010769 21 22 23 21 H 0.000000 22 H 2.481787 0.000000 23 H 4.311246 2.475456 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447316 0.487146 1.531734 2 6 0 -1.059017 -0.841870 1.263237 3 6 0 -1.165587 -1.338654 -0.049035 4 6 0 -2.209145 -0.760650 -0.966375 5 6 0 -2.622242 0.673186 -0.671539 6 6 0 -2.077286 1.239144 0.583733 7 8 0 2.461303 0.071738 0.146529 8 6 0 0.373274 -0.629026 -0.757553 9 6 0 0.363980 0.798254 -0.689980 10 6 0 1.671093 -1.047214 -0.080861 11 8 0 2.111932 -2.132171 0.268117 12 6 0 1.701646 1.221813 -0.228245 13 8 0 2.302368 2.278883 -0.127254 14 1 0 0.301544 -1.106351 -1.761331 15 1 0 -0.456203 1.363174 -0.199989 16 1 0 -1.831998 -0.812741 -2.024095 17 1 0 -3.115458 -1.424744 -0.917932 18 1 0 -2.299070 1.326136 -1.531863 19 1 0 -3.744429 0.740298 -0.614294 20 1 0 -0.948439 -2.414243 -0.221373 21 1 0 -0.562189 -1.438391 2.044206 22 1 0 -1.178340 0.920246 2.509452 23 1 0 -2.346633 2.286238 0.807382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2947931 0.7046936 0.5631996 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 459.1166257992 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) = 0.761441635620E-02 A.U. after 15 cycles Convg = 0.4305D-08 -V/T = 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009410081 -0.009515735 -0.009512419 2 6 -0.001751796 -0.003890590 -0.004355087 3 6 0.007480042 0.011301276 0.011338585 4 6 -0.000848260 -0.001417643 -0.002737417 5 6 -0.000016832 -0.000753272 -0.001049701 6 6 -0.006147855 -0.013675154 -0.003191350 7 8 -0.000366782 0.000376998 -0.000205163 8 6 -0.006239929 0.007274130 0.004123555 9 6 0.023924728 -0.004289703 -0.000350470 10 6 -0.001144136 0.001578329 -0.000039576 11 8 -0.000031953 0.000311800 -0.000241774 12 6 0.000182781 -0.002191949 -0.003140982 13 8 0.000363500 -0.000311301 0.000434531 14 1 -0.003884035 -0.007341951 -0.003982460 15 1 -0.017819773 0.025386580 0.013232243 16 1 -0.001027265 -0.000359291 -0.000889206 17 1 0.000739339 -0.000719218 -0.000103453 18 1 -0.000346131 -0.000545744 0.000783469 19 1 -0.000674651 0.000291888 -0.000220479 20 1 -0.000462903 -0.003025037 -0.001678009 21 1 -0.000112682 -0.000164151 -0.000052718 22 1 -0.000350510 -0.000826788 0.000382710 23 1 -0.000874979 0.002506525 0.001455171 ------------------------------------------------------------------- Cartesian Forces: Max 0.025386580 RMS 0.006408803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012942816 RMS 0.001881219 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 --- -0.04653 0.00303 0.00364 0.00561 0.00711 Eigenvalues --- 0.00897 0.01079 0.01138 0.01317 0.01549 Eigenvalues --- 0.01620 0.01832 0.01953 0.02123 0.02596 Eigenvalues --- 0.03043 0.03102 0.03325 0.03587 0.03688 Eigenvalues --- 0.04041 0.04169 0.04613 0.04714 0.05205 Eigenvalues --- 0.05898 0.06884 0.07438 0.07919 0.08483 Eigenvalues --- 0.10008 0.10326 0.10769 0.11499 0.12058 Eigenvalues --- 0.13296 0.14896 0.16238 0.16637 0.22169 Eigenvalues --- 0.26568 0.32638 0.33147 0.35086 0.36167 Eigenvalues --- 0.37516 0.37859 0.39967 0.40154 0.40824 Eigenvalues --- 0.40883 0.41133 0.41624 0.42038 0.43867 Eigenvalues --- 0.46134 0.47582 0.49584 0.55805 0.64641 Eigenvalues --- 0.71651 1.19657 1.20708 Eigenvectors required to have negative eigenvalues: R8 D17 D23 R16 D24 1 -0.66573 -0.19144 0.18341 -0.17183 0.15400 D25 D80 R17 D85 D7 1 0.15383 0.15341 -0.13279 -0.12699 0.12429 RFO step: Lambda0=5.015624723D-05 Lambda=-1.93217884D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.02807316 RMS(Int)= 0.00113277 Iteration 2 RMS(Cart)= 0.00089128 RMS(Int)= 0.00085620 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00085620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66522 -0.00071 0.00000 0.00306 0.00304 2.66826 R2 2.57798 0.00373 0.00000 -0.00395 -0.00365 2.57433 R3 4.11795 0.01294 0.00000 0.19564 0.19542 4.31337 R4 2.08372 0.00030 0.00000 0.00034 0.00034 2.08406 R5 2.65922 -0.00088 0.00000 0.00079 0.00146 2.66068 R6 2.08092 -0.00006 0.00000 -0.00013 -0.00013 2.08079 R7 2.84378 0.00113 0.00000 0.00255 0.00237 2.84615 R8 3.47096 -0.00297 0.00000 -0.04014 -0.04009 3.43088 R9 2.09900 0.00034 0.00000 0.00336 0.00336 2.10236 R10 2.87429 0.00035 0.00000 -0.00029 -0.00055 2.87374 R11 2.12435 0.00013 0.00000 -0.00038 -0.00038 2.12397 R12 2.12522 0.00013 0.00000 0.00023 0.00023 2.12546 R13 2.79845 0.00033 0.00000 -0.00084 -0.00085 2.79760 R14 2.13040 0.00028 0.00000 -0.00083 -0.00083 2.12957 R15 2.12717 0.00024 0.00000 0.00082 0.00082 2.12799 R16 5.26977 0.00496 0.00000 0.08801 0.08309 5.35286 R17 3.41069 0.00921 0.00000 0.14559 0.15005 3.56073 R18 2.08639 0.00031 0.00000 -0.00046 -0.00046 2.08593 R19 2.62406 -0.00030 0.00000 -0.00052 -0.00069 2.62337 R20 2.69921 -0.00005 0.00000 0.00079 0.00085 2.70006 R21 2.70025 -0.00083 0.00000 -0.00620 -0.00597 2.69427 R22 2.87656 -0.00045 0.00000 0.00012 -0.00005 2.87652 R23 2.10478 -0.00041 0.00000 0.00126 0.00126 2.10604 R24 2.79140 -0.00172 0.00000 -0.01004 -0.00984 2.78156 R25 2.09745 -0.00161 0.00000 -0.01790 -0.01327 2.08418 R26 2.30922 0.00023 0.00000 0.00003 0.00003 2.30925 R27 2.30551 0.00046 0.00000 0.00085 0.00085 2.30637 A1 2.11096 -0.00021 0.00000 0.00014 -0.00022 2.11074 A2 1.67329 -0.00023 0.00000 -0.00760 -0.00818 1.66511 A3 2.06209 0.00004 0.00000 -0.00037 -0.00017 2.06191 A4 2.10866 0.00017 0.00000 0.00036 0.00053 2.10919 A5 2.02172 0.00057 0.00000 0.01356 0.01318 2.03489 A6 2.08214 -0.00018 0.00000 -0.00305 -0.00308 2.07906 A7 2.09401 0.00008 0.00000 0.00039 0.00033 2.09434 A8 2.09937 0.00002 0.00000 0.00179 0.00185 2.10121 A9 2.07760 -0.00004 0.00000 -0.00739 -0.00750 2.07010 A10 1.73137 0.00136 0.00000 0.01951 0.01951 1.75087 A11 2.06206 -0.00080 0.00000 -0.00753 -0.00815 2.05392 A12 1.76955 0.00122 0.00000 0.01962 0.01909 1.78865 A13 1.99646 -0.00091 0.00000 -0.01112 -0.01152 1.98494 A14 1.72185 0.00049 0.00000 0.00676 0.00737 1.72922 A15 2.01779 0.00028 0.00000 -0.00034 -0.00052 2.01727 A16 1.89981 0.00008 0.00000 0.00224 0.00218 1.90199 A17 1.88155 -0.00027 0.00000 -0.00294 -0.00279 1.87877 A18 1.89356 -0.00021 0.00000 0.00242 0.00235 1.89591 A19 1.90651 0.00015 0.00000 -0.00135 -0.00118 1.90533 A20 1.85828 -0.00007 0.00000 -0.00003 -0.00005 1.85822 A21 2.00936 -0.00074 0.00000 -0.00162 -0.00145 2.00791 A22 1.89674 0.00023 0.00000 0.00369 0.00338 1.90012 A23 1.91433 0.00040 0.00000 -0.00125 -0.00105 1.91328 A24 1.89656 0.00030 0.00000 0.00357 0.00363 1.90019 A25 1.87651 0.00019 0.00000 -0.00046 -0.00063 1.87588 A26 1.86508 -0.00038 0.00000 -0.00421 -0.00418 1.86090 A27 2.15114 -0.00027 0.00000 0.00000 0.00012 2.15126 A28 1.39589 -0.00081 0.00000 -0.01527 -0.01447 1.38142 A29 2.08826 0.00051 0.00000 0.00211 0.00205 2.09031 A30 1.44503 0.00117 0.00000 0.01131 0.01061 1.45564 A31 1.55951 -0.00054 0.00000 -0.03216 -0.03073 1.52878 A32 2.03129 -0.00027 0.00000 -0.00027 -0.00037 2.03092 A33 2.04433 -0.00026 0.00000 -0.00655 -0.00692 2.03741 A34 1.81512 -0.00108 0.00000 -0.01979 -0.01904 1.79609 A35 1.87885 -0.00022 0.00000 -0.00033 -0.00036 1.87849 A36 1.94144 0.00133 0.00000 0.01202 0.01106 1.95250 A37 2.02271 -0.00154 0.00000 -0.02563 -0.02545 1.99727 A38 1.69926 -0.00211 0.00000 -0.01086 -0.01044 1.68882 A39 1.83271 -0.00033 0.00000 -0.00261 -0.00214 1.83057 A40 2.06039 0.00134 0.00000 0.01179 0.01179 2.07218 A41 1.91538 0.00124 0.00000 0.01403 0.01357 1.92895 A42 1.75709 -0.00145 0.00000 -0.01876 -0.01786 1.73923 A43 2.22014 0.00046 0.00000 -0.00587 -0.00668 2.21346 A44 1.87057 0.00066 0.00000 0.00757 0.00688 1.87746 A45 2.13421 0.00156 0.00000 0.02982 0.02547 2.15968 A46 1.96627 0.00160 0.00000 0.03997 0.04002 2.00629 A47 1.91410 0.00002 0.00000 0.00045 0.00023 1.91433 A48 2.05262 0.00008 0.00000 0.00108 0.00118 2.05379 A49 2.31644 -0.00010 0.00000 -0.00148 -0.00138 2.31506 A50 1.91003 -0.00010 0.00000 -0.00202 -0.00171 1.90831 A51 1.99768 -0.00003 0.00000 -0.00022 -0.00040 1.99728 A52 2.37490 0.00011 0.00000 0.00189 0.00171 2.37661 A53 2.27927 -0.00366 0.00000 -0.05044 -0.05130 2.22797 A54 3.80067 0.00448 0.00000 0.09850 0.09627 3.89694 D1 0.14511 0.00078 0.00000 0.01647 0.01651 0.16162 D2 -3.12887 0.00011 0.00000 0.00907 0.00909 -3.11978 D3 -0.78319 0.00142 0.00000 0.02489 0.02411 -0.75907 D4 2.22602 0.00075 0.00000 0.01749 0.01670 2.24272 D5 -2.93861 0.00086 0.00000 0.01377 0.01379 -2.92482 D6 0.07059 0.00018 0.00000 0.00638 0.00638 0.07697 D7 0.20513 0.00103 0.00000 0.00088 0.00074 0.20588 D8 -1.09416 0.00005 0.00000 -0.00212 -0.00191 -1.09607 D9 -3.11198 0.00076 0.00000 0.01362 0.01381 -3.09817 D10 -2.99587 0.00095 0.00000 0.00362 0.00351 -2.99236 D11 1.98801 -0.00003 0.00000 0.00063 0.00085 1.98887 D12 -0.02980 0.00068 0.00000 0.01637 0.01657 -0.01323 D13 0.12043 0.00105 0.00000 0.02752 0.02651 0.14694 D14 -1.74583 0.00081 0.00000 0.02128 0.02086 -1.72498 D15 2.13454 0.00087 0.00000 0.02097 0.02060 2.15514 D16 0.26827 0.00063 0.00000 0.01474 0.01494 0.28322 D17 -0.48559 -0.00237 0.00000 -0.02862 -0.02862 -0.51421 D18 1.40956 -0.00005 0.00000 0.00474 0.00409 1.41365 D19 -3.04028 0.00108 0.00000 0.02201 0.02178 -3.01850 D20 2.78880 -0.00170 0.00000 -0.02109 -0.02105 2.76775 D21 -1.59923 0.00062 0.00000 0.01227 0.01165 -1.58758 D22 0.23411 0.00176 0.00000 0.02954 0.02934 0.26346 D23 0.47031 0.00237 0.00000 0.02520 0.02527 0.49558 D24 2.60602 0.00236 0.00000 0.02990 0.02972 2.63574 D25 -1.66814 0.00218 0.00000 0.02947 0.02931 -1.63884 D26 -1.40346 -0.00004 0.00000 -0.00815 -0.00772 -1.41118 D27 0.73225 -0.00005 0.00000 -0.00344 -0.00327 0.72898 D28 2.74127 -0.00023 0.00000 -0.00388 -0.00369 2.73758 D29 3.04605 -0.00094 0.00000 -0.02250 -0.02219 3.02386 D30 -1.10142 -0.00095 0.00000 -0.01780 -0.01775 -1.11917 D31 0.90760 -0.00113 0.00000 -0.01823 -0.01816 0.88944 D32 -1.05459 0.00043 0.00000 0.02249 0.02215 -1.03245 D33 1.03684 -0.00009 0.00000 0.00981 0.00946 1.04630 D34 3.06472 -0.00050 0.00000 0.00993 0.00977 3.07449 D35 1.07977 0.00124 0.00000 0.02750 0.02755 1.10732 D36 -3.11198 0.00073 0.00000 0.01482 0.01486 -3.09711 D37 -1.08410 0.00032 0.00000 0.01494 0.01517 -1.06893 D38 3.12488 0.00077 0.00000 0.02319 0.02307 -3.13524 D39 -1.06687 0.00025 0.00000 0.01052 0.01038 -1.05649 D40 0.96100 -0.00016 0.00000 0.01064 0.01069 0.97170 D41 -0.13785 -0.00045 0.00000 -0.00957 -0.00979 -0.14764 D42 1.99351 -0.00038 0.00000 -0.00322 -0.00346 1.99005 D43 -2.25649 -0.00048 0.00000 -0.00687 -0.00714 -2.26363 D44 -2.27688 -0.00059 0.00000 -0.01417 -0.01414 -2.29102 D45 -0.14552 -0.00053 0.00000 -0.00781 -0.00781 -0.15333 D46 1.88767 -0.00063 0.00000 -0.01146 -0.01149 1.87618 D47 1.98730 -0.00048 0.00000 -0.01473 -0.01473 1.97257 D48 -2.16452 -0.00041 0.00000 -0.00838 -0.00840 -2.17293 D49 -0.13133 -0.00051 0.00000 -0.01203 -0.01209 -0.14342 D50 -0.19221 -0.00096 0.00000 -0.00362 -0.00347 -0.19568 D51 1.08161 -0.00102 0.00000 -0.01439 -0.01378 1.06783 D52 1.28118 0.00076 0.00000 0.02250 0.02054 1.30172 D53 3.11961 -0.00077 0.00000 -0.01621 -0.01635 3.10326 D54 -2.32367 -0.00099 0.00000 -0.01004 -0.00966 -2.33333 D55 -1.04985 -0.00105 0.00000 -0.02081 -0.01997 -1.06982 D56 -0.85028 0.00073 0.00000 0.01608 0.01435 -0.83593 D57 0.98815 -0.00079 0.00000 -0.02263 -0.02254 0.96561 D58 1.94682 -0.00080 0.00000 -0.00668 -0.00628 1.94054 D59 -3.06254 -0.00086 0.00000 -0.01745 -0.01659 -3.07913 D60 -2.86297 0.00092 0.00000 0.01944 0.01773 -2.84524 D61 -1.02454 -0.00061 0.00000 -0.01927 -0.01916 -1.04370 D62 1.04162 0.00077 0.00000 0.02751 0.02687 1.06849 D63 -1.07647 0.00097 0.00000 0.03953 0.03917 -1.03729 D64 -1.15230 0.00118 0.00000 0.02669 0.02600 -1.12630 D65 3.01280 0.00139 0.00000 0.03870 0.03830 3.05109 D66 3.10614 0.00093 0.00000 0.02196 0.02183 3.12797 D67 0.98805 0.00113 0.00000 0.03398 0.03413 1.02218 D68 0.09424 -0.00001 0.00000 -0.00582 -0.00570 0.08853 D69 -3.05366 0.00035 0.00000 0.00151 0.00162 -3.05203 D70 0.01762 -0.00009 0.00000 -0.00388 -0.00387 0.01376 D71 -3.09349 0.00052 0.00000 0.00537 0.00529 -3.08819 D72 0.02644 -0.00145 0.00000 -0.02642 -0.02566 0.00078 D73 2.37584 -0.00142 0.00000 -0.04073 -0.04066 2.33518 D74 0.06787 -0.00617 0.00000 -0.14055 -0.14198 -0.07411 D75 -2.17446 -0.00014 0.00000 -0.00035 0.00049 -2.17396 D76 0.17495 -0.00011 0.00000 -0.01467 -0.01451 0.16043 D77 -2.13303 -0.00486 0.00000 -0.11449 -0.11583 -2.24885 D78 1.96852 -0.00238 0.00000 -0.02441 -0.02364 1.94488 D79 -1.96526 -0.00236 0.00000 -0.03873 -0.03865 -2.00391 D80 2.00995 -0.00711 0.00000 -0.13855 -0.13996 1.86999 D81 -2.32163 -0.00034 0.00000 0.01660 0.01685 -2.30478 D82 0.82756 -0.00078 0.00000 0.00773 0.00801 0.83558 D83 -0.17208 0.00014 0.00000 0.01369 0.01343 -0.15865 D84 2.97712 -0.00030 0.00000 0.00483 0.00459 2.98171 D85 2.05919 0.00234 0.00000 0.03512 0.03515 2.09435 D86 -1.07480 0.00190 0.00000 0.02626 0.02632 -1.04848 D87 1.94113 -0.00099 0.00000 -0.01228 -0.01220 1.92893 D88 -1.24046 -0.00179 0.00000 -0.02451 -0.02433 -1.26479 D89 -0.12810 0.00011 0.00000 0.01197 0.01191 -0.11619 D90 2.97349 -0.00068 0.00000 -0.00026 -0.00022 2.97327 D91 2.26806 0.00439 0.00000 0.09761 0.09723 2.36529 D92 -0.91353 0.00359 0.00000 0.08539 0.08510 -0.82843 Item Value Threshold Converged? Maximum Force 0.012943 0.000450 NO RMS Force 0.001881 0.000300 NO Maximum Displacement 0.144177 0.001800 NO RMS Displacement 0.027788 0.001200 NO Predicted change in Energy=-9.312774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513847 -1.203475 1.105667 2 6 0 -0.272110 -0.550590 -0.122747 3 6 0 -1.229780 0.355299 -0.617330 4 6 0 -2.677920 0.137277 -0.265558 5 6 0 -2.933302 -0.568366 1.057102 6 6 0 -1.727170 -1.115299 1.718750 7 8 0 1.205679 2.579562 1.374719 8 6 0 -0.809273 1.833205 0.349705 9 6 0 -0.914518 1.598032 1.751980 10 6 0 0.612126 2.337296 0.143384 11 8 0 1.277590 2.550279 -0.859159 12 6 0 0.293577 2.149382 2.386897 13 8 0 0.669846 2.360795 3.528515 14 1 0 -1.541433 2.519718 -0.134736 15 1 0 -1.280115 0.653718 2.189018 16 1 0 -3.203782 1.130506 -0.249974 17 1 0 -3.145081 -0.457818 -1.097826 18 1 0 -3.441275 0.149990 1.761290 19 1 0 -3.648680 -1.423281 0.897675 20 1 0 -1.074232 0.764623 -1.640052 21 1 0 0.707881 -0.649133 -0.615033 22 1 0 0.322277 -1.742728 1.581433 23 1 0 -1.882490 -1.599181 2.698631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411983 0.000000 3 C 2.431266 1.407969 0.000000 4 C 2.891554 2.506287 1.506116 0.000000 5 C 2.501897 2.911066 2.561028 1.520717 0.000000 6 C 1.362277 2.413961 2.804875 2.531867 1.480429 7 O 4.164196 3.771487 3.853189 4.872125 5.209751 8 C 3.143275 2.488821 1.815541 2.597414 3.283208 9 C 2.902878 2.922989 2.693957 3.051860 3.041649 10 C 3.838081 3.031928 2.810626 3.978909 4.674165 11 O 4.600050 3.543904 3.341156 4.671295 5.579392 12 C 3.679012 3.729365 3.816376 4.462497 4.423490 13 O 4.469378 4.763943 4.981829 5.526894 5.260280 14 H 4.056686 3.322366 2.239361 2.642866 3.590827 15 H 2.282538 2.794761 2.822618 2.871500 2.346860 16 H 3.810640 3.381858 2.152343 1.123956 2.160502 17 H 3.512091 3.035350 2.135513 1.124744 2.168130 18 H 3.291132 3.752868 3.254335 2.165869 1.126922 19 H 3.149405 3.633741 3.362984 2.175047 1.126082 20 H 3.424385 2.162267 1.112521 2.203318 3.536614 21 H 2.181908 1.101108 2.182526 3.493454 4.007590 22 H 1.102837 2.163034 3.412499 3.993366 3.500407 23 H 2.137124 3.413655 3.904052 3.526247 2.204860 6 7 8 9 10 6 C 0.000000 7 O 4.729901 0.000000 8 C 3.377942 2.380700 0.000000 9 C 2.832609 2.366636 1.425748 0.000000 10 C 4.458083 1.388230 1.522187 2.337677 0.000000 11 O 5.395430 2.235227 2.516057 3.539797 1.222005 12 C 3.897176 1.428808 2.338033 1.471938 2.273794 13 O 4.593927 2.230205 3.545557 2.499619 3.385704 14 H 4.084514 3.135070 1.114470 2.191398 2.179093 15 H 1.884259 3.248251 2.235163 1.102902 3.255707 16 H 3.331650 4.917595 2.566530 3.076870 4.021471 17 H 3.221157 5.853911 3.577728 4.162130 4.844572 18 H 2.130944 5.257989 3.428297 2.912287 4.881802 19 H 2.112159 6.309923 4.355135 4.163389 5.732832 20 H 3.904099 4.192952 2.274029 3.496565 2.915090 21 H 3.404898 3.825100 3.065041 3.644816 3.082714 22 H 2.147733 4.416483 3.947765 3.566431 4.335735 23 H 1.103827 5.362036 4.295407 3.472073 5.314908 11 12 13 14 15 11 O 0.000000 12 C 3.415535 0.000000 13 O 4.433615 1.220477 0.000000 14 H 2.910776 3.140549 4.281871 0.000000 15 H 4.407968 2.180063 2.917313 2.991667 0.000000 16 H 4.740206 4.496967 5.549376 2.169468 3.142690 17 H 5.354029 5.546635 6.625804 3.516383 3.939157 18 H 5.907270 4.282298 4.991199 3.580492 2.259935 19 H 6.568392 5.524770 6.315870 4.588420 3.404642 20 H 3.054412 4.472671 5.683631 2.358944 3.836205 21 H 3.258895 4.124914 5.121533 3.915574 3.675901 22 H 5.029813 3.974684 4.555309 4.958538 2.946145 23 H 6.313635 4.345592 4.783778 5.010950 2.387073 16 17 18 19 20 16 H 0.000000 17 H 1.801408 0.000000 18 H 2.250110 2.937977 0.000000 19 H 2.834935 2.273270 1.806662 0.000000 20 H 2.569274 2.465114 4.189248 4.225490 0.000000 21 H 4.312944 3.887803 4.847784 4.676239 2.495054 22 H 4.903326 4.566399 4.216522 4.042037 4.314511 23 H 4.229808 4.160522 2.523494 2.528599 5.006498 21 22 23 21 H 0.000000 22 H 2.483768 0.000000 23 H 4.311958 2.475830 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447823 0.524772 1.520311 2 6 0 -1.036413 -0.803397 1.274533 3 6 0 -1.132296 -1.319798 -0.031803 4 6 0 -2.211238 -0.789979 -0.939306 5 6 0 -2.652770 0.639958 -0.669283 6 6 0 -2.103069 1.242926 0.566001 7 8 0 2.459032 0.063892 0.154808 8 6 0 0.375249 -0.625315 -0.767458 9 6 0 0.384359 0.799420 -0.714499 10 6 0 1.664978 -1.050400 -0.079742 11 8 0 2.092281 -2.137528 0.279232 12 6 0 1.711125 1.217716 -0.233542 13 8 0 2.319422 2.271022 -0.133113 14 1 0 0.278843 -1.123860 -1.759527 15 1 0 -0.458397 1.403889 -0.339304 16 1 0 -1.860800 -0.862377 -2.004777 17 1 0 -3.099394 -1.474082 -0.848588 18 1 0 -2.363744 1.282830 -1.548562 19 1 0 -3.775648 0.681432 -0.595213 20 1 0 -0.916297 -2.401434 -0.177104 21 1 0 -0.526082 -1.376660 2.064072 22 1 0 -1.177505 0.982641 2.486506 23 1 0 -2.379468 2.293119 0.763815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2994567 0.7026264 0.5622110 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 459.0152558914 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) = -0.173690513174E-02 A.U. after 15 cycles Convg = 0.3956D-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 0.008764236 -0.007044070 -0.007995637 2 6 -0.001536075 -0.003339017 -0.002989674 3 6 0.006441874 0.009059789 0.008742504 4 6 -0.000736171 -0.000865069 -0.002199429 5 6 0.000219461 -0.000337080 -0.000701168 6 6 -0.005360406 -0.012047604 -0.002717017 7 8 -0.000302391 0.000320790 -0.000172120 8 6 -0.006119570 0.005308747 0.001704905 9 6 0.019911213 -0.006342827 0.000008647 10 6 -0.001070197 0.001425256 -0.000031493 11 8 -0.000114220 0.000581131 -0.000244242 12 6 -0.000112692 -0.001737604 -0.002335166 13 8 0.000525002 -0.000781561 0.000366777 14 1 -0.003031582 -0.005893043 -0.002390026 15 1 -0.015213861 0.023767342 0.010877923 16 1 -0.000795287 -0.000325209 -0.000701159 17 1 0.000654912 -0.000617929 -0.000054676 18 1 -0.000237259 -0.000476669 0.000713632 19 1 -0.000524701 0.000258398 -0.000262553 20 1 -0.000021288 -0.002483648 -0.001186781 21 1 -0.000152345 -0.000143567 -0.000079947 22 1 -0.000351859 -0.000602632 0.000336162 23 1 -0.000836794 0.002316078 0.001310538 ------------------------------------------------------------------- Cartesian Forces: Max 0.023767342 RMS 0.005520670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010720412 RMS 0.001575287 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 --- -0.04639 0.00330 0.00366 0.00562 0.00701 Eigenvalues --- 0.00892 0.01075 0.01122 0.01314 0.01535 Eigenvalues --- 0.01597 0.01798 0.01915 0.02119 0.02588 Eigenvalues --- 0.03039 0.03086 0.03302 0.03568 0.03674 Eigenvalues --- 0.04030 0.04137 0.04563 0.04687 0.05183 Eigenvalues --- 0.05871 0.06846 0.07410 0.07918 0.08482 Eigenvalues --- 0.09975 0.10285 0.10668 0.11466 0.12013 Eigenvalues --- 0.13260 0.14840 0.16200 0.16553 0.21785 Eigenvalues --- 0.26496 0.32637 0.33089 0.35060 0.36150 Eigenvalues --- 0.37473 0.37841 0.39966 0.40154 0.40819 Eigenvalues --- 0.40881 0.41108 0.41613 0.42014 0.43851 Eigenvalues --- 0.46120 0.47493 0.49475 0.55486 0.64527 Eigenvalues --- 0.71487 1.19657 1.20706 Eigenvectors required to have negative eigenvalues: R8 D17 D23 R16 D24 1 -0.66987 -0.19199 0.18387 -0.16483 0.15485 D25 D80 D85 R17 A36 1 0.15468 0.14660 -0.12564 -0.12506 0.12472 RFO step: Lambda0=8.784133484D-05 Lambda=-1.61331013D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.02831157 RMS(Int)= 0.00111830 Iteration 2 RMS(Cart)= 0.00093080 RMS(Int)= 0.00081298 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00081298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66826 -0.00087 0.00000 0.00242 0.00244 2.67070 R2 2.57433 0.00358 0.00000 -0.00308 -0.00272 2.57161 R3 4.31337 0.01072 0.00000 0.19526 0.19502 4.50839 R4 2.08406 0.00017 0.00000 0.00020 0.00020 2.08426 R5 2.66068 -0.00059 0.00000 0.00047 0.00106 2.66174 R6 2.08079 -0.00009 0.00000 -0.00011 -0.00011 2.08068 R7 2.84615 0.00101 0.00000 0.00192 0.00170 2.84785 R8 3.43088 -0.00287 0.00000 -0.02967 -0.02961 3.40127 R9 2.10236 0.00017 0.00000 0.00291 0.00291 2.10527 R10 2.87374 0.00040 0.00000 -0.00006 -0.00033 2.87341 R11 2.12397 0.00007 0.00000 -0.00050 -0.00050 2.12346 R12 2.12546 0.00010 0.00000 0.00023 0.00023 2.12568 R13 2.79760 0.00010 0.00000 -0.00078 -0.00077 2.79683 R14 2.12957 0.00025 0.00000 -0.00060 -0.00060 2.12898 R15 2.12799 0.00017 0.00000 0.00074 0.00074 2.12872 R16 5.35286 0.00318 0.00000 0.07648 0.07184 5.42470 R17 3.56073 0.00805 0.00000 0.15845 0.16262 3.72335 R18 2.08593 0.00027 0.00000 -0.00050 -0.00050 2.08543 R19 2.62337 -0.00010 0.00000 -0.00034 -0.00053 2.62285 R20 2.70006 0.00011 0.00000 0.00066 0.00070 2.70075 R21 2.69427 -0.00020 0.00000 -0.00496 -0.00471 2.68956 R22 2.87652 -0.00046 0.00000 -0.00016 -0.00031 2.87620 R23 2.10604 -0.00060 0.00000 0.00020 0.00020 2.10625 R24 2.78156 -0.00149 0.00000 -0.00936 -0.00915 2.77241 R25 2.08418 -0.00183 0.00000 -0.01492 -0.01061 2.07357 R26 2.30925 0.00024 0.00000 0.00008 0.00008 2.30934 R27 2.30637 0.00037 0.00000 0.00092 0.00092 2.30728 A1 2.11074 -0.00013 0.00000 0.00004 -0.00032 2.11042 A2 1.66511 -0.00022 0.00000 -0.00800 -0.00857 1.65654 A3 2.06191 0.00003 0.00000 -0.00007 0.00008 2.06199 A4 2.10919 0.00010 0.00000 0.00023 0.00045 2.10964 A5 2.03489 0.00047 0.00000 0.01192 0.01150 2.04640 A6 2.07906 -0.00008 0.00000 -0.00221 -0.00224 2.07681 A7 2.09434 0.00007 0.00000 0.00012 0.00005 2.09439 A8 2.10121 -0.00006 0.00000 0.00126 0.00134 2.10255 A9 2.07010 -0.00010 0.00000 -0.00613 -0.00612 2.06398 A10 1.75087 0.00101 0.00000 0.01568 0.01575 1.76662 A11 2.05392 -0.00071 0.00000 -0.00766 -0.00811 2.04581 A12 1.78865 0.00082 0.00000 0.01570 0.01511 1.80376 A13 1.98494 -0.00063 0.00000 -0.00894 -0.00922 1.97572 A14 1.72922 0.00051 0.00000 0.00560 0.00615 1.73537 A15 2.01727 0.00027 0.00000 -0.00060 -0.00079 2.01648 A16 1.90199 0.00005 0.00000 0.00239 0.00235 1.90434 A17 1.87877 -0.00022 0.00000 -0.00278 -0.00262 1.87614 A18 1.89591 -0.00019 0.00000 0.00240 0.00235 1.89826 A19 1.90533 0.00010 0.00000 -0.00154 -0.00138 1.90395 A20 1.85822 -0.00002 0.00000 0.00013 0.00011 1.85833 A21 2.00791 -0.00054 0.00000 -0.00065 -0.00043 2.00748 A22 1.90012 0.00023 0.00000 0.00375 0.00344 1.90356 A23 1.91328 0.00026 0.00000 -0.00194 -0.00176 1.91152 A24 1.90019 0.00017 0.00000 0.00233 0.00237 1.90256 A25 1.87588 0.00017 0.00000 -0.00021 -0.00039 1.87549 A26 1.86090 -0.00028 0.00000 -0.00360 -0.00356 1.85734 A27 2.15126 -0.00032 0.00000 -0.00006 0.00004 2.15130 A28 1.38142 -0.00077 0.00000 -0.01640 -0.01563 1.36580 A29 2.09031 0.00052 0.00000 0.00265 0.00256 2.09287 A30 1.45564 0.00091 0.00000 0.00994 0.00925 1.46488 A31 1.52878 -0.00046 0.00000 -0.03123 -0.02971 1.49906 A32 2.03092 -0.00019 0.00000 -0.00025 -0.00036 2.03056 A33 2.03741 -0.00033 0.00000 -0.00803 -0.00836 2.02905 A34 1.79609 -0.00078 0.00000 -0.01825 -0.01753 1.77856 A35 1.87849 -0.00002 0.00000 0.00008 0.00002 1.87851 A36 1.95250 0.00110 0.00000 0.00896 0.00799 1.96050 A37 1.99727 -0.00135 0.00000 -0.02502 -0.02481 1.97246 A38 1.68882 -0.00120 0.00000 -0.00475 -0.00437 1.68445 A39 1.83057 -0.00028 0.00000 -0.00238 -0.00196 1.82861 A40 2.07218 0.00076 0.00000 0.00849 0.00848 2.08066 A41 1.92895 0.00087 0.00000 0.01296 0.01264 1.94159 A42 1.73923 -0.00114 0.00000 -0.01549 -0.01459 1.72465 A43 2.21346 -0.00004 0.00000 -0.01405 -0.01474 2.19871 A44 1.87746 0.00061 0.00000 0.00761 0.00686 1.88432 A45 2.15968 0.00096 0.00000 0.02287 0.01832 2.17800 A46 2.00629 0.00113 0.00000 0.03674 0.03697 2.04326 A47 1.91433 -0.00002 0.00000 0.00072 0.00051 1.91484 A48 2.05379 0.00008 0.00000 0.00064 0.00073 2.05452 A49 2.31506 -0.00006 0.00000 -0.00137 -0.00128 2.31378 A50 1.90831 -0.00019 0.00000 -0.00205 -0.00173 1.90658 A51 1.99728 0.00002 0.00000 -0.00025 -0.00042 1.99687 A52 2.37661 0.00014 0.00000 0.00197 0.00179 2.37841 A53 2.22797 -0.00305 0.00000 -0.05184 -0.05260 2.17536 A54 3.89694 0.00385 0.00000 0.09918 0.09703 3.99396 D1 0.16162 0.00072 0.00000 0.01680 0.01682 0.17843 D2 -3.11978 0.00014 0.00000 0.01018 0.01018 -3.10959 D3 -0.75907 0.00115 0.00000 0.02139 0.02055 -0.73853 D4 2.24272 0.00057 0.00000 0.01478 0.01391 2.25663 D5 -2.92482 0.00070 0.00000 0.01244 0.01245 -2.91237 D6 0.07697 0.00013 0.00000 0.00582 0.00581 0.08278 D7 0.20588 0.00060 0.00000 -0.00455 -0.00468 0.20120 D8 -1.09607 -0.00010 0.00000 -0.00502 -0.00480 -1.10087 D9 -3.09817 0.00067 0.00000 0.01298 0.01317 -3.08500 D10 -2.99236 0.00061 0.00000 -0.00008 -0.00021 -2.99257 D11 1.98887 -0.00009 0.00000 -0.00056 -0.00032 1.98854 D12 -0.01323 0.00068 0.00000 0.01744 0.01765 0.00442 D13 0.14694 0.00082 0.00000 0.02516 0.02429 0.17123 D14 -1.72498 0.00057 0.00000 0.01824 0.01797 -1.70701 D15 2.15514 0.00077 0.00000 0.02049 0.02014 2.17528 D16 0.28322 0.00052 0.00000 0.01357 0.01382 0.29704 D17 -0.51421 -0.00180 0.00000 -0.02341 -0.02346 -0.53766 D18 1.41365 -0.00019 0.00000 0.00328 0.00260 1.41626 D19 -3.01850 0.00077 0.00000 0.01666 0.01642 -3.00208 D20 2.76775 -0.00123 0.00000 -0.01667 -0.01668 2.75107 D21 -1.58758 0.00037 0.00000 0.01002 0.00938 -1.57820 D22 0.26346 0.00133 0.00000 0.02340 0.02319 0.28665 D23 0.49558 0.00178 0.00000 0.01915 0.01925 0.51483 D24 2.63574 0.00176 0.00000 0.02377 0.02364 2.65938 D25 -1.63884 0.00164 0.00000 0.02368 0.02358 -1.61526 D26 -1.41118 0.00006 0.00000 -0.00759 -0.00723 -1.41841 D27 0.72898 0.00004 0.00000 -0.00297 -0.00284 0.72614 D28 2.73758 -0.00008 0.00000 -0.00306 -0.00290 2.73469 D29 3.02386 -0.00072 0.00000 -0.01901 -0.01877 3.00509 D30 -1.11917 -0.00075 0.00000 -0.01439 -0.01438 -1.13355 D31 0.88944 -0.00086 0.00000 -0.01447 -0.01444 0.87500 D32 -1.03245 0.00049 0.00000 0.02361 0.02334 -1.00910 D33 1.04630 -0.00002 0.00000 0.00934 0.00912 1.05543 D34 3.07449 -0.00017 0.00000 0.01272 0.01261 3.08710 D35 1.10732 0.00106 0.00000 0.02852 0.02853 1.13585 D36 -3.09711 0.00055 0.00000 0.01425 0.01431 -3.08281 D37 -1.06893 0.00040 0.00000 0.01763 0.01780 -1.05114 D38 -3.13524 0.00079 0.00000 0.02542 0.02528 -3.10996 D39 -1.05649 0.00028 0.00000 0.01114 0.01105 -1.04543 D40 0.97170 0.00014 0.00000 0.01453 0.01454 0.98624 D41 -0.14764 -0.00038 0.00000 -0.00815 -0.00836 -0.15600 D42 1.99005 -0.00035 0.00000 -0.00267 -0.00289 1.98715 D43 -2.26363 -0.00041 0.00000 -0.00594 -0.00620 -2.26983 D44 -2.29102 -0.00048 0.00000 -0.01276 -0.01274 -2.30376 D45 -0.15333 -0.00046 0.00000 -0.00728 -0.00728 -0.16061 D46 1.87618 -0.00051 0.00000 -0.01055 -0.01058 1.86559 D47 1.97257 -0.00040 0.00000 -0.01340 -0.01341 1.95916 D48 -2.17293 -0.00038 0.00000 -0.00792 -0.00794 -2.18087 D49 -0.14342 -0.00043 0.00000 -0.01119 -0.01125 -0.15467 D50 -0.19568 -0.00056 0.00000 0.00064 0.00080 -0.19488 D51 1.06783 -0.00075 0.00000 -0.01248 -0.01189 1.05594 D52 1.30172 0.00042 0.00000 0.01944 0.01758 1.31930 D53 3.10326 -0.00069 0.00000 -0.01659 -0.01672 3.08655 D54 -2.33333 -0.00062 0.00000 -0.00561 -0.00524 -2.33857 D55 -1.06982 -0.00080 0.00000 -0.01873 -0.01793 -1.08775 D56 -0.83593 0.00037 0.00000 0.01319 0.01154 -0.82439 D57 0.96561 -0.00075 0.00000 -0.02283 -0.02276 0.94286 D58 1.94054 -0.00046 0.00000 -0.00245 -0.00206 1.93848 D59 -3.07913 -0.00065 0.00000 -0.01557 -0.01475 -3.09388 D60 -2.84524 0.00052 0.00000 0.01635 0.01472 -2.83052 D61 -1.04370 -0.00060 0.00000 -0.01968 -0.01958 -1.06327 D62 1.06849 0.00060 0.00000 0.02785 0.02732 1.09582 D63 -1.03729 0.00087 0.00000 0.04122 0.04076 -0.99654 D64 -1.12630 0.00102 0.00000 0.02649 0.02591 -1.10039 D65 3.05109 0.00129 0.00000 0.03986 0.03934 3.09044 D66 3.12797 0.00081 0.00000 0.02272 0.02271 -3.13251 D67 1.02218 0.00108 0.00000 0.03609 0.03615 1.05832 D68 0.08853 -0.00017 0.00000 -0.00856 -0.00847 0.08006 D69 -3.05203 0.00018 0.00000 -0.00171 -0.00160 -3.05364 D70 0.01376 -0.00015 0.00000 -0.00498 -0.00497 0.00879 D71 -3.08819 0.00033 0.00000 0.00164 0.00160 -3.08660 D72 0.00078 -0.00127 0.00000 -0.02614 -0.02552 -0.02474 D73 2.33518 -0.00167 0.00000 -0.04793 -0.04785 2.28733 D74 -0.07411 -0.00561 0.00000 -0.14888 -0.14975 -0.22386 D75 -2.17396 -0.00008 0.00000 0.00094 0.00159 -2.17237 D76 0.16043 -0.00048 0.00000 -0.02084 -0.02074 0.13969 D77 -2.24885 -0.00442 0.00000 -0.12179 -0.12264 -2.37149 D78 1.94488 -0.00153 0.00000 -0.02021 -0.01967 1.92521 D79 -2.00391 -0.00193 0.00000 -0.04199 -0.04201 -2.04591 D80 1.86999 -0.00587 0.00000 -0.14294 -0.14390 1.72609 D81 -2.30478 0.00012 0.00000 0.02504 0.02531 -2.27947 D82 0.83558 -0.00029 0.00000 0.01679 0.01706 0.85264 D83 -0.15865 0.00048 0.00000 0.01931 0.01907 -0.13958 D84 2.98171 0.00007 0.00000 0.01105 0.01082 2.99253 D85 2.09435 0.00179 0.00000 0.03662 0.03667 2.13101 D86 -1.04848 0.00138 0.00000 0.02837 0.02841 -1.02007 D87 1.92893 -0.00065 0.00000 -0.00841 -0.00811 1.92082 D88 -1.26479 -0.00130 0.00000 -0.01722 -0.01686 -1.28166 D89 -0.11619 0.00042 0.00000 0.01685 0.01682 -0.09937 D90 2.97327 -0.00022 0.00000 0.00803 0.00806 2.98133 D91 2.36529 0.00391 0.00000 0.10260 0.10213 2.46742 D92 -0.82843 0.00327 0.00000 0.09378 0.09337 -0.73505 Item Value Threshold Converged? Maximum Force 0.010720 0.000450 NO RMS Force 0.001575 0.000300 NO Maximum Displacement 0.155092 0.001800 NO RMS Displacement 0.028075 0.001200 NO Predicted change in Energy=-7.887853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516834 -1.200489 1.117767 2 6 0 -0.266758 -0.538340 -0.105492 3 6 0 -1.220538 0.375466 -0.594594 4 6 0 -2.672119 0.134240 -0.269298 5 6 0 -2.938910 -0.584344 1.043907 6 6 0 -1.737162 -1.127601 1.715570 7 8 0 1.228445 2.556578 1.347349 8 6 0 -0.819176 1.846246 0.362099 9 6 0 -0.897569 1.617061 1.764593 10 6 0 0.601826 2.338783 0.128200 11 8 0 1.245912 2.552581 -0.888091 12 6 0 0.332692 2.131208 2.376540 13 8 0 0.739419 2.324959 3.511344 14 1 0 -1.564583 2.519022 -0.121660 15 1 0 -1.356397 0.735789 2.230288 16 1 0 -3.215416 1.117814 -0.259957 17 1 0 -3.112578 -0.465488 -1.112886 18 1 0 -3.466194 0.119502 1.748048 19 1 0 -3.644356 -1.444336 0.865867 20 1 0 -1.061756 0.776838 -1.621637 21 1 0 0.716890 -0.632178 -0.591229 22 1 0 0.317954 -1.737224 1.598937 23 1 0 -1.898823 -1.606272 2.696686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413274 0.000000 3 C 2.431258 1.408530 0.000000 4 C 2.889758 2.502990 1.507016 0.000000 5 C 2.500308 2.909232 2.561001 1.520542 0.000000 6 C 1.360839 2.413625 2.804099 2.531025 1.480020 7 O 4.149007 3.731608 3.811287 4.867820 5.227267 8 C 3.153576 2.491998 1.799874 2.600582 3.296347 9 C 2.915807 2.922481 2.685448 3.079691 3.087498 10 C 3.841496 3.014446 2.774537 3.966955 4.681880 11 O 4.606113 3.529082 3.302929 4.645670 5.575451 12 C 3.661476 3.694091 3.784546 4.474062 4.455728 13 O 4.442541 4.721481 4.949817 5.543564 5.299283 14 H 4.058167 3.321457 2.221906 2.633557 3.588622 15 H 2.385737 2.875167 2.851008 2.888064 2.377940 16 H 3.815101 3.385452 2.154669 1.123689 2.161910 17 H 3.500561 3.019742 2.134397 1.124864 2.167036 18 H 3.292165 3.755630 3.255221 2.168054 1.126607 19 H 3.147111 3.629399 3.364450 2.173878 1.126471 20 H 3.422148 2.158798 1.114059 2.198868 3.532937 21 H 2.183053 1.101050 2.183801 3.489473 4.005101 22 H 1.102942 2.164322 3.412037 3.991643 3.499193 23 H 2.137179 3.414135 3.901267 3.524830 2.204041 6 7 8 9 10 6 C 0.000000 7 O 4.743795 0.000000 8 C 3.393869 2.380764 0.000000 9 C 2.870625 2.361508 1.423256 0.000000 10 C 4.472854 1.387951 1.522021 2.333848 0.000000 11 O 5.405693 2.235511 2.515248 3.536444 1.222049 12 C 3.916760 1.429177 2.337942 1.467095 2.273884 13 O 4.612855 2.230621 3.546284 2.496396 3.385969 14 H 4.086938 3.156010 1.114577 2.194628 2.188205 15 H 1.970315 3.282722 2.238716 1.097285 3.289833 16 H 3.336140 4.939774 2.580607 3.117766 4.026508 17 H 3.214083 5.833534 3.574827 4.186068 4.816745 18 H 2.132105 5.304671 3.450971 2.973346 4.908961 19 H 2.111801 6.323237 4.366160 4.210071 5.734649 20 H 3.901283 4.150586 2.266646 3.492775 2.875605 21 H 3.404283 3.766688 3.067722 3.635306 3.058992 22 H 2.146799 4.396478 3.957788 3.571577 4.342520 23 H 1.103561 5.378646 4.305323 3.501597 5.330461 11 12 13 14 15 11 O 0.000000 12 C 3.416041 0.000000 13 O 4.434340 1.220962 0.000000 14 H 2.913319 3.160862 4.306368 0.000000 15 H 4.449385 2.195815 2.925579 2.958871 0.000000 16 H 4.728272 4.535102 5.596484 2.169738 3.131008 17 H 5.306196 5.548766 6.633852 3.505157 3.962834 18 H 5.922250 4.344363 5.065613 3.587427 2.250246 19 H 6.554879 5.557297 6.357957 4.583544 3.442288 20 H 3.002779 4.445696 5.655829 2.353289 3.863395 21 H 3.242018 4.073274 5.057299 3.918633 3.759098 22 H 5.044684 3.945839 4.509574 4.961857 3.052515 23 H 6.327404 4.364734 4.804015 5.007279 2.448878 16 17 18 19 20 16 H 0.000000 17 H 1.801363 0.000000 18 H 2.256457 2.941463 0.000000 19 H 2.831269 2.270770 1.804321 0.000000 20 H 2.570737 2.451137 4.191442 4.217952 0.000000 21 H 4.316856 3.868429 4.851333 4.669390 2.492118 22 H 4.908302 4.554103 4.217753 4.040183 4.312331 23 H 4.230342 4.157816 2.516915 2.534760 5.002780 21 22 23 21 H 0.000000 22 H 2.485378 0.000000 23 H 4.312911 2.477156 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439853 0.571131 1.504472 2 6 0 -1.009204 -0.757666 1.289566 3 6 0 -1.101830 -1.304393 -0.005219 4 6 0 -2.213358 -0.826474 -0.903659 5 6 0 -2.679998 0.601112 -0.666399 6 6 0 -2.124067 1.248579 0.542809 7 8 0 2.452747 0.060448 0.162410 8 6 0 0.376576 -0.628078 -0.777528 9 6 0 0.400396 0.794634 -0.746185 10 6 0 1.660323 -1.053175 -0.079077 11 8 0 2.080004 -2.140101 0.289521 12 6 0 1.712963 1.214203 -0.242702 13 8 0 2.323013 2.266766 -0.139254 14 1 0 0.257593 -1.148724 -1.755819 15 1 0 -0.457856 1.429751 -0.493075 16 1 0 -1.889693 -0.927592 -1.974963 17 1 0 -3.083716 -1.525653 -0.766021 18 1 0 -2.424318 1.226498 -1.567933 19 1 0 -3.802513 0.619768 -0.573935 20 1 0 -0.884629 -2.391442 -0.116018 21 1 0 -0.483149 -1.302005 2.089111 22 1 0 -1.163805 1.060396 2.453628 23 1 0 -2.405717 2.302865 0.707139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3031313 0.7025660 0.5621321 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 459.0284045458 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) = -0.966028137384E-02 A.U. after 15 cycles Convg = 0.3397D-08 -V/T = 0.9998 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 0.007965392 -0.005452875 -0.006803795 2 6 -0.001383682 -0.002833614 -0.001988012 3 6 0.005486393 0.006849990 0.006245570 4 6 -0.000564446 -0.000551611 -0.001651517 5 6 0.000335646 -0.000089844 -0.000389780 6 6 -0.004437527 -0.010005723 -0.002203679 7 8 -0.000214916 0.000256692 -0.000086291 8 6 -0.005407838 0.004291999 0.000599452 9 6 0.015638998 -0.007850873 -0.000114958 10 6 -0.000902385 0.001080531 -0.000141708 11 8 -0.000182574 0.000814153 -0.000212305 12 6 -0.000293517 -0.001146230 -0.001548577 13 8 0.000602315 -0.001162418 0.000242350 14 1 -0.002473485 -0.004781405 -0.001416277 15 1 -0.012571700 0.021947932 0.009036607 16 1 -0.000613273 -0.000267121 -0.000526526 17 1 0.000544113 -0.000513408 -0.000033676 18 1 -0.000094799 -0.000364041 0.000619849 19 1 -0.000410570 0.000219331 -0.000241222 20 1 0.000263650 -0.001894697 -0.000717736 21 1 -0.000165718 -0.000124059 -0.000101251 22 1 -0.000320191 -0.000415082 0.000315937 23 1 -0.000799886 0.001992374 0.001117546 ------------------------------------------------------------------- Cartesian Forces: Max 0.021947932 RMS 0.004701716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008982751 RMS 0.001320611 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 --- -0.04622 0.00343 0.00369 0.00549 0.00693 Eigenvalues --- 0.00885 0.01070 0.01108 0.01309 0.01529 Eigenvalues --- 0.01573 0.01764 0.01899 0.02113 0.02578 Eigenvalues --- 0.03033 0.03069 0.03277 0.03551 0.03660 Eigenvalues --- 0.04014 0.04114 0.04519 0.04664 0.05161 Eigenvalues --- 0.05846 0.06809 0.07384 0.07918 0.08481 Eigenvalues --- 0.09941 0.10248 0.10572 0.11436 0.11975 Eigenvalues --- 0.13231 0.14787 0.16153 0.16479 0.21368 Eigenvalues --- 0.26441 0.32637 0.33034 0.35038 0.36135 Eigenvalues --- 0.37437 0.37824 0.39966 0.40153 0.40816 Eigenvalues --- 0.40879 0.41083 0.41603 0.41992 0.43837 Eigenvalues --- 0.46108 0.47400 0.49378 0.55205 0.64416 Eigenvalues --- 0.71343 1.19657 1.20705 Eigenvectors required to have negative eigenvalues: R8 D17 D23 R16 D24 1 -0.67327 -0.19239 0.18408 -0.16022 0.15538 D25 D80 A36 D85 D7 1 0.15521 0.13974 0.12590 -0.12445 0.12413 RFO step: Lambda0=9.123124450D-05 Lambda=-1.33772026D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.548 Iteration 1 RMS(Cart)= 0.02864212 RMS(Int)= 0.00110159 Iteration 2 RMS(Cart)= 0.00097453 RMS(Int)= 0.00076469 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00076469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67070 -0.00090 0.00000 0.00096 0.00101 2.67171 R2 2.57161 0.00334 0.00000 -0.00182 -0.00141 2.57020 R3 4.50839 0.00898 0.00000 0.19761 0.19735 4.70574 R4 2.08426 0.00010 0.00000 0.00007 0.00007 2.08433 R5 2.66174 -0.00039 0.00000 0.00020 0.00071 2.66245 R6 2.08068 -0.00009 0.00000 -0.00002 -0.00002 2.08066 R7 2.84785 0.00086 0.00000 0.00120 0.00096 2.84881 R8 3.40127 -0.00241 0.00000 -0.01940 -0.01936 3.38191 R9 2.10527 0.00002 0.00000 0.00229 0.00229 2.10756 R10 2.87341 0.00039 0.00000 0.00011 -0.00017 2.87323 R11 2.12346 0.00006 0.00000 -0.00048 -0.00048 2.12299 R12 2.12568 0.00009 0.00000 0.00027 0.00027 2.12595 R13 2.79683 -0.00014 0.00000 -0.00040 -0.00038 2.79645 R14 2.12898 0.00020 0.00000 -0.00039 -0.00039 2.12859 R15 2.12872 0.00013 0.00000 0.00064 0.00064 2.12936 R16 5.42470 0.00180 0.00000 0.06039 0.05604 5.48074 R17 3.72335 0.00689 0.00000 0.16668 0.17059 3.89395 R18 2.08543 0.00025 0.00000 -0.00042 -0.00042 2.08500 R19 2.62285 0.00008 0.00000 0.00010 -0.00010 2.62275 R20 2.70075 0.00020 0.00000 0.00047 0.00048 2.70124 R21 2.68956 0.00013 0.00000 -0.00402 -0.00376 2.68581 R22 2.87620 -0.00041 0.00000 -0.00079 -0.00093 2.87528 R23 2.10625 -0.00062 0.00000 -0.00066 -0.00066 2.10559 R24 2.77241 -0.00116 0.00000 -0.00787 -0.00766 2.76475 R25 2.07357 -0.00191 0.00000 -0.01064 -0.00671 2.06686 R26 2.30934 0.00022 0.00000 0.00007 0.00007 2.30940 R27 2.30728 0.00024 0.00000 0.00088 0.00088 2.30817 A1 2.11042 -0.00008 0.00000 -0.00014 -0.00051 2.10991 A2 1.65654 -0.00018 0.00000 -0.00743 -0.00798 1.64856 A3 2.06199 0.00005 0.00000 0.00047 0.00058 2.06257 A4 2.10964 0.00003 0.00000 -0.00016 0.00008 2.10973 A5 2.04640 0.00038 0.00000 0.00954 0.00910 2.05549 A6 2.07681 -0.00002 0.00000 -0.00131 -0.00135 2.07547 A7 2.09439 0.00006 0.00000 -0.00009 -0.00016 2.09422 A8 2.10255 -0.00010 0.00000 0.00060 0.00069 2.10324 A9 2.06398 -0.00011 0.00000 -0.00505 -0.00495 2.05903 A10 1.76662 0.00080 0.00000 0.01235 0.01248 1.77910 A11 2.04581 -0.00060 0.00000 -0.00704 -0.00736 2.03844 A12 1.80376 0.00040 0.00000 0.01203 0.01140 1.81516 A13 1.97572 -0.00038 0.00000 -0.00631 -0.00648 1.96924 A14 1.73537 0.00048 0.00000 0.00379 0.00428 1.73965 A15 2.01648 0.00026 0.00000 -0.00087 -0.00107 2.01540 A16 1.90434 0.00003 0.00000 0.00252 0.00248 1.90682 A17 1.87614 -0.00018 0.00000 -0.00250 -0.00235 1.87380 A18 1.89826 -0.00020 0.00000 0.00204 0.00201 1.90028 A19 1.90395 0.00006 0.00000 -0.00132 -0.00117 1.90277 A20 1.85833 0.00001 0.00000 0.00014 0.00012 1.85845 A21 2.00748 -0.00038 0.00000 -0.00005 0.00018 2.00767 A22 1.90356 0.00023 0.00000 0.00355 0.00326 1.90683 A23 1.91152 0.00015 0.00000 -0.00222 -0.00208 1.90944 A24 1.90256 0.00005 0.00000 0.00107 0.00110 1.90366 A25 1.87549 0.00015 0.00000 0.00024 0.00006 1.87555 A26 1.85734 -0.00019 0.00000 -0.00292 -0.00287 1.85447 A27 2.15130 -0.00033 0.00000 -0.00045 -0.00037 2.15093 A28 1.36580 -0.00059 0.00000 -0.01501 -0.01427 1.35153 A29 2.09287 0.00051 0.00000 0.00302 0.00295 2.09582 A30 1.46488 0.00063 0.00000 0.00895 0.00829 1.47317 A31 1.49906 -0.00041 0.00000 -0.02859 -0.02708 1.47199 A32 2.03056 -0.00015 0.00000 -0.00044 -0.00055 2.03001 A33 2.02905 -0.00035 0.00000 -0.00911 -0.00942 2.01963 A34 1.77856 -0.00057 0.00000 -0.01774 -0.01704 1.76152 A35 1.87851 0.00010 0.00000 0.00048 0.00039 1.87889 A36 1.96050 0.00086 0.00000 0.00587 0.00496 1.96546 A37 1.97246 -0.00120 0.00000 -0.02451 -0.02429 1.94817 A38 1.68445 -0.00061 0.00000 -0.00130 -0.00095 1.68350 A39 1.82861 -0.00018 0.00000 -0.00144 -0.00110 1.82751 A40 2.08066 0.00035 0.00000 0.00600 0.00599 2.08665 A41 1.94159 0.00066 0.00000 0.01318 0.01295 1.95454 A42 1.72465 -0.00083 0.00000 -0.01171 -0.01084 1.71381 A43 2.19871 -0.00039 0.00000 -0.02193 -0.02249 2.17623 A44 1.88432 0.00051 0.00000 0.00670 0.00592 1.89023 A45 2.17800 0.00061 0.00000 0.01762 0.01317 2.19117 A46 2.04326 0.00074 0.00000 0.03214 0.03252 2.07578 A47 1.91484 -0.00009 0.00000 0.00049 0.00029 1.91513 A48 2.05452 0.00008 0.00000 0.00028 0.00037 2.05490 A49 2.31378 0.00000 0.00000 -0.00082 -0.00073 2.31305 A50 1.90658 -0.00023 0.00000 -0.00194 -0.00162 1.90496 A51 1.99687 0.00006 0.00000 -0.00012 -0.00028 1.99658 A52 2.37841 0.00015 0.00000 0.00185 0.00169 2.38010 A53 2.17536 -0.00260 0.00000 -0.05611 -0.05674 2.11862 A54 3.99396 0.00321 0.00000 0.09825 0.09618 4.09015 D1 0.17843 0.00060 0.00000 0.01500 0.01501 0.19344 D2 -3.10959 0.00010 0.00000 0.00890 0.00889 -3.10070 D3 -0.73853 0.00093 0.00000 0.01800 0.01711 -0.72142 D4 2.25663 0.00044 0.00000 0.01189 0.01099 2.26762 D5 -2.91237 0.00057 0.00000 0.01133 0.01131 -2.90106 D6 0.08278 0.00007 0.00000 0.00522 0.00520 0.08798 D7 0.20120 0.00033 0.00000 -0.00568 -0.00581 0.19539 D8 -1.10087 -0.00016 0.00000 -0.00606 -0.00587 -1.10674 D9 -3.08500 0.00055 0.00000 0.01243 0.01262 -3.07238 D10 -2.99257 0.00036 0.00000 -0.00189 -0.00200 -2.99457 D11 1.98854 -0.00013 0.00000 -0.00227 -0.00206 1.98649 D12 0.00442 0.00058 0.00000 0.01623 0.01643 0.02084 D13 0.17123 0.00058 0.00000 0.02174 0.02098 0.19221 D14 -1.70701 0.00035 0.00000 0.01527 0.01514 -1.69187 D15 2.17528 0.00065 0.00000 0.01923 0.01890 2.19418 D16 0.29704 0.00042 0.00000 0.01276 0.01305 0.31009 D17 -0.53766 -0.00132 0.00000 -0.01924 -0.01932 -0.55698 D18 1.41626 -0.00036 0.00000 0.00134 0.00065 1.41690 D19 -3.00208 0.00046 0.00000 0.01064 0.01041 -2.99167 D20 2.75107 -0.00083 0.00000 -0.01304 -0.01309 2.73797 D21 -1.57820 0.00012 0.00000 0.00754 0.00687 -1.57133 D22 0.28665 0.00095 0.00000 0.01684 0.01664 0.30329 D23 0.51483 0.00131 0.00000 0.01498 0.01510 0.52993 D24 2.65938 0.00126 0.00000 0.01905 0.01896 2.67834 D25 -1.61526 0.00119 0.00000 0.01917 0.01911 -1.59615 D26 -1.41841 0.00012 0.00000 -0.00583 -0.00552 -1.42393 D27 0.72614 0.00007 0.00000 -0.00176 -0.00166 0.72448 D28 2.73469 0.00000 0.00000 -0.00164 -0.00151 2.73318 D29 3.00509 -0.00049 0.00000 -0.01406 -0.01387 2.99122 D30 -1.13355 -0.00054 0.00000 -0.00999 -0.01001 -1.14355 D31 0.87500 -0.00061 0.00000 -0.00986 -0.00985 0.86515 D32 -1.00910 0.00048 0.00000 0.02331 0.02308 -0.98602 D33 1.05543 0.00003 0.00000 0.00854 0.00843 1.06385 D34 3.08710 0.00006 0.00000 0.01456 0.01450 3.10160 D35 1.13585 0.00084 0.00000 0.02752 0.02748 1.16333 D36 -3.08281 0.00039 0.00000 0.01275 0.01283 -3.06998 D37 -1.05114 0.00041 0.00000 0.01877 0.01890 -1.03223 D38 -3.10996 0.00072 0.00000 0.02576 0.02559 -3.08437 D39 -1.04543 0.00027 0.00000 0.01099 0.01093 -1.03450 D40 0.98624 0.00029 0.00000 0.01701 0.01701 1.00325 D41 -0.15600 -0.00030 0.00000 -0.00667 -0.00686 -0.16286 D42 1.98715 -0.00033 0.00000 -0.00253 -0.00273 1.98442 D43 -2.26983 -0.00034 0.00000 -0.00526 -0.00550 -2.27533 D44 -2.30376 -0.00036 0.00000 -0.01098 -0.01096 -2.31473 D45 -0.16061 -0.00039 0.00000 -0.00684 -0.00683 -0.16744 D46 1.86559 -0.00040 0.00000 -0.00958 -0.00960 1.85599 D47 1.95916 -0.00030 0.00000 -0.01155 -0.01157 1.94760 D48 -2.18087 -0.00033 0.00000 -0.00741 -0.00744 -2.18830 D49 -0.15467 -0.00034 0.00000 -0.01015 -0.01020 -0.16487 D50 -0.19488 -0.00032 0.00000 0.00181 0.00197 -0.19291 D51 1.05594 -0.00048 0.00000 -0.01016 -0.00958 1.04635 D52 1.31930 0.00026 0.00000 0.01787 0.01613 1.33543 D53 3.08655 -0.00058 0.00000 -0.01597 -0.01608 3.07046 D54 -2.33857 -0.00039 0.00000 -0.00365 -0.00331 -2.34188 D55 -1.08775 -0.00055 0.00000 -0.01563 -0.01487 -1.10262 D56 -0.82439 0.00019 0.00000 0.01240 0.01084 -0.81354 D57 0.94286 -0.00065 0.00000 -0.02143 -0.02137 0.92149 D58 1.93848 -0.00027 0.00000 -0.00090 -0.00053 1.93795 D59 -3.09388 -0.00043 0.00000 -0.01288 -0.01209 -3.10597 D60 -2.83052 0.00031 0.00000 0.01515 0.01362 -2.81689 D61 -1.06327 -0.00053 0.00000 -0.01868 -0.01859 -1.08186 D62 1.09582 0.00039 0.00000 0.02582 0.02541 1.12123 D63 -0.99654 0.00070 0.00000 0.04055 0.04001 -0.95653 D64 -1.10039 0.00079 0.00000 0.02506 0.02460 -1.07580 D65 3.09044 0.00109 0.00000 0.03979 0.03920 3.12963 D66 -3.13251 0.00069 0.00000 0.02224 0.02233 -3.11017 D67 1.05832 0.00099 0.00000 0.03697 0.03694 1.09526 D68 0.08006 -0.00026 0.00000 -0.01087 -0.01079 0.06927 D69 -3.05364 0.00003 0.00000 -0.00524 -0.00514 -3.05878 D70 0.00879 -0.00018 0.00000 -0.00576 -0.00573 0.00306 D71 -3.08660 0.00017 0.00000 -0.00221 -0.00220 -3.08880 D72 -0.02474 -0.00108 0.00000 -0.02442 -0.02395 -0.04869 D73 2.28733 -0.00176 0.00000 -0.05344 -0.05335 2.23398 D74 -0.22386 -0.00494 0.00000 -0.15293 -0.15333 -0.37719 D75 -2.17237 0.00000 0.00000 0.00321 0.00366 -2.16871 D76 0.13969 -0.00068 0.00000 -0.02581 -0.02574 0.11395 D77 -2.37149 -0.00385 0.00000 -0.12530 -0.12572 -2.49721 D78 1.92521 -0.00099 0.00000 -0.01766 -0.01736 1.90785 D79 -2.04591 -0.00167 0.00000 -0.04668 -0.04676 -2.09267 D80 1.72609 -0.00485 0.00000 -0.14618 -0.14674 1.57936 D81 -2.27947 0.00041 0.00000 0.03182 0.03208 -2.24739 D82 0.85264 0.00006 0.00000 0.02506 0.02530 0.87794 D83 -0.13958 0.00066 0.00000 0.02375 0.02355 -0.11603 D84 2.99253 0.00031 0.00000 0.01699 0.01677 3.00930 D85 2.13101 0.00142 0.00000 0.03915 0.03923 2.17025 D86 -1.02007 0.00107 0.00000 0.03239 0.03245 -0.98761 D87 1.92082 -0.00040 0.00000 -0.00505 -0.00455 1.91628 D88 -1.28166 -0.00086 0.00000 -0.00984 -0.00933 -1.29098 D89 -0.09937 0.00058 0.00000 0.02077 0.02074 -0.07863 D90 2.98133 0.00011 0.00000 0.01597 0.01597 2.99730 D91 2.46742 0.00343 0.00000 0.10638 0.10586 2.57329 D92 -0.73505 0.00296 0.00000 0.10158 0.10108 -0.63397 Item Value Threshold Converged? Maximum Force 0.008983 0.000450 NO RMS Force 0.001321 0.000300 NO Maximum Displacement 0.167739 0.001800 NO RMS Displacement 0.028451 0.001200 NO Predicted change in Energy=-6.629992D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517427 -1.193775 1.131194 2 6 0 -0.260887 -0.526278 -0.088431 3 6 0 -1.212388 0.391234 -0.576119 4 6 0 -2.666122 0.129777 -0.274580 5 6 0 -2.942493 -0.597702 1.031620 6 6 0 -1.744764 -1.135436 1.714370 7 8 0 1.248375 2.526854 1.321268 8 6 0 -0.830680 1.859778 0.372806 9 6 0 -0.885259 1.633898 1.774947 10 6 0 0.589316 2.341137 0.114035 11 8 0 1.212013 2.562741 -0.913890 12 6 0 0.368199 2.103968 2.365174 13 8 0 0.806904 2.269634 3.492996 14 1 0 -1.588979 2.519938 -0.107485 15 1 0 -1.431432 0.824553 2.267811 16 1 0 -3.225253 1.104191 -0.273300 17 1 0 -3.082056 -0.475750 -1.126622 18 1 0 -3.487024 0.094227 1.734115 19 1 0 -3.638408 -1.462614 0.838411 20 1 0 -1.048315 0.785836 -1.606263 21 1 0 0.726602 -0.615006 -0.567260 22 1 0 0.316663 -1.725147 1.619562 23 1 0 -1.912618 -1.606246 2.697994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413807 0.000000 3 C 2.431078 1.408908 0.000000 4 C 2.888751 2.500043 1.507523 0.000000 5 C 2.499232 2.906996 2.560484 1.520449 0.000000 6 C 1.360093 2.413100 2.803655 2.530926 1.479818 7 O 4.122774 3.686019 3.770451 4.859629 5.235467 8 C 3.161877 2.496131 1.789631 2.604008 3.306508 9 C 2.923261 2.920339 2.679317 3.103935 3.124865 10 C 3.841237 2.997650 2.743096 3.954619 4.685340 11 O 4.613540 3.520349 3.272194 4.622549 5.570756 12 C 3.630723 3.651591 3.752721 4.480271 4.476390 13 O 4.396268 4.667325 4.915651 5.552974 5.323341 14 H 4.058844 3.323195 2.211972 2.626981 3.584583 15 H 2.490171 2.957498 2.885079 2.910485 2.415425 16 H 3.819106 3.388225 2.156764 1.123437 2.163147 17 H 3.491507 3.006558 2.133160 1.125007 2.166186 18 H 3.292563 3.756948 3.255666 2.170254 1.126401 19 H 3.146191 3.625384 3.364999 2.172510 1.126810 20 H 3.419703 2.155342 1.115270 2.195698 3.529945 21 H 2.183421 1.101038 2.184555 3.485820 4.002371 22 H 1.102980 2.165199 3.411463 3.990679 3.498415 23 H 2.138118 3.414485 3.898725 3.523881 2.203317 6 7 8 9 10 6 C 0.000000 7 O 4.746132 0.000000 8 C 3.406853 2.380554 0.000000 9 C 2.900281 2.357030 1.421268 0.000000 10 C 4.482807 1.387898 1.521531 2.330921 0.000000 11 O 5.415422 2.235742 2.514426 3.534282 1.222084 12 C 3.921976 1.429434 2.338048 1.463042 2.274372 13 O 4.611835 2.231022 3.547569 2.493846 3.386714 14 H 4.087197 3.176784 1.114230 2.196324 2.196819 15 H 2.060589 3.312874 2.241347 1.093736 3.319970 16 H 3.340450 4.957818 2.592749 3.154596 4.028772 17 H 3.208547 5.810372 3.573747 4.206618 4.790935 18 H 2.132588 5.339674 3.467924 3.023481 4.928470 19 H 2.111928 6.326899 4.374747 4.247978 5.732966 20 H 3.899093 4.108085 2.262174 3.489754 2.839053 21 H 3.403576 3.702711 3.071385 3.625135 3.036740 22 H 2.146213 4.363092 3.965159 3.570987 4.344608 23 H 1.103337 5.382356 4.311660 3.522217 5.340257 11 12 13 14 15 11 O 0.000000 12 C 3.416834 0.000000 13 O 4.435163 1.221429 0.000000 14 H 2.915077 3.180820 4.332017 0.000000 15 H 4.486905 2.210216 2.932488 2.922530 0.000000 16 H 4.714557 4.568807 5.639285 2.170076 3.123017 17 H 5.264666 5.545435 6.633402 3.498866 3.992183 18 H 5.931816 4.393181 5.124830 3.588613 2.245811 19 H 6.542219 5.577133 6.382578 4.577729 3.484976 20 H 2.957339 4.417725 5.625472 2.354945 3.893164 21 H 3.233242 4.015027 4.981292 3.924435 3.842794 22 H 5.060239 3.901373 4.439411 4.963357 3.158644 23 H 6.339517 4.367903 4.801070 5.000085 2.515031 16 17 18 19 20 16 H 0.000000 17 H 1.801354 0.000000 18 H 2.262358 2.944943 0.000000 19 H 2.827558 2.268212 1.802486 0.000000 20 H 2.572392 2.440851 4.193298 4.211952 0.000000 21 H 4.319631 3.852033 4.853245 4.663439 2.488416 22 H 4.912560 4.544647 4.217971 4.040013 4.309773 23 H 4.230610 4.156116 2.509866 2.541069 4.999570 21 22 23 21 H 0.000000 22 H 2.486494 0.000000 23 H 4.313922 2.479283 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424617 0.621897 1.484997 2 6 0 -0.978722 -0.707795 1.306265 3 6 0 -1.073975 -1.292225 0.027832 4 6 0 -2.215203 -0.867182 -0.860743 5 6 0 -2.702718 0.559180 -0.661788 6 6 0 -2.138162 1.255314 0.515724 7 8 0 2.442279 0.061344 0.169641 8 6 0 0.377529 -0.636282 -0.788046 9 6 0 0.411620 0.784570 -0.783753 10 6 0 1.656802 -1.055553 -0.079010 11 8 0 2.074850 -2.140261 0.297997 12 6 0 1.707145 1.211463 -0.254725 13 8 0 2.312817 2.266377 -0.144248 14 1 0 0.236670 -1.179781 -1.750478 15 1 0 -0.454009 1.440975 -0.656960 16 1 0 -1.918270 -1.003225 -1.935654 17 1 0 -3.068583 -1.575854 -0.673216 18 1 0 -2.478728 1.160764 -1.587370 19 1 0 -3.823893 0.559308 -0.549229 20 1 0 -0.852594 -2.382932 -0.044109 21 1 0 -0.435539 -1.219625 2.115752 22 1 0 -1.139497 1.146625 2.412322 23 1 0 -2.423314 2.313742 0.641306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3054287 0.7047075 0.5630866 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 459.1586212563 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) = -0.163169175989E-01 A.U. after 14 cycles Convg = 0.9464D-08 -V/T = 0.9997 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 0.006891021 -0.004699671 -0.005515492 2 6 -0.001182370 -0.002177758 -0.001592722 3 6 0.004653396 0.004663663 0.003939348 4 6 -0.000406542 -0.000361372 -0.001136464 5 6 0.000432259 0.000044383 -0.000054522 6 6 -0.003390858 -0.007527713 -0.001764673 7 8 -0.000121449 0.000162423 0.000015546 8 6 -0.004518442 0.003815088 0.000460755 9 6 0.011226323 -0.009020016 -0.000293655 10 6 -0.000677769 0.000708615 -0.000207514 11 8 -0.000226526 0.000976571 -0.000139787 12 6 -0.000385807 -0.000573276 -0.000828889 13 8 0.000584287 -0.001414022 0.000059083 14 1 -0.002051288 -0.003926354 -0.000883171 15 1 -0.009785712 0.020117668 0.007267234 16 1 -0.000454209 -0.000210863 -0.000384956 17 1 0.000430307 -0.000416109 -0.000004937 18 1 0.000058959 -0.000233618 0.000500775 19 1 -0.000299743 0.000181637 -0.000172839 20 1 0.000384683 -0.001328032 -0.000318571 21 1 -0.000168962 -0.000108277 -0.000121948 22 1 -0.000267235 -0.000290939 0.000299742 23 1 -0.000724324 0.001617971 0.000877658 ------------------------------------------------------------------- Cartesian Forces: Max 0.020117668 RMS 0.003937988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007600087 RMS 0.001101162 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 --- -0.04608 0.00351 0.00371 0.00533 0.00689 Eigenvalues --- 0.00878 0.01065 0.01100 0.01303 0.01517 Eigenvalues --- 0.01550 0.01740 0.01889 0.02107 0.02564 Eigenvalues --- 0.03022 0.03054 0.03250 0.03536 0.03646 Eigenvalues --- 0.03993 0.04098 0.04485 0.04641 0.05140 Eigenvalues --- 0.05823 0.06775 0.07358 0.07917 0.08480 Eigenvalues --- 0.09904 0.10210 0.10482 0.11409 0.11942 Eigenvalues --- 0.13208 0.14735 0.16094 0.16418 0.20910 Eigenvalues --- 0.26396 0.32638 0.32982 0.35017 0.36121 Eigenvalues --- 0.37406 0.37809 0.39966 0.40153 0.40812 Eigenvalues --- 0.40877 0.41058 0.41593 0.41974 0.43823 Eigenvalues --- 0.46096 0.47301 0.49292 0.54951 0.64306 Eigenvalues --- 0.71222 1.19658 1.20705 Eigenvectors required to have negative eigenvalues: R8 D17 D23 R16 D24 1 -0.67536 -0.19230 0.18381 -0.15883 0.15529 D25 D80 A36 D7 D85 1 0.15514 0.13578 0.12665 0.12393 -0.12392 RFO step: Lambda0=5.380913101D-05 Lambda=-1.09066818D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.02863130 RMS(Int)= 0.00107841 Iteration 2 RMS(Cart)= 0.00105652 RMS(Int)= 0.00068732 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00068732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67171 -0.00056 0.00000 -0.00022 -0.00015 2.67156 R2 2.57020 0.00291 0.00000 0.00055 0.00099 2.57120 R3 4.70574 0.00760 0.00000 0.20320 0.20286 4.90860 R4 2.08433 0.00007 0.00000 -0.00012 -0.00012 2.08422 R5 2.66245 -0.00032 0.00000 0.00059 0.00107 2.66352 R6 2.08066 -0.00009 0.00000 0.00003 0.00003 2.08069 R7 2.84881 0.00068 0.00000 0.00058 0.00033 2.84914 R8 3.38191 -0.00168 0.00000 -0.01251 -0.01248 3.36944 R9 2.10756 -0.00012 0.00000 0.00163 0.00163 2.10918 R10 2.87323 0.00032 0.00000 -0.00011 -0.00040 2.87283 R11 2.12299 0.00004 0.00000 -0.00039 -0.00039 2.12260 R12 2.12595 0.00007 0.00000 0.00028 0.00028 2.12623 R13 2.79645 -0.00044 0.00000 -0.00015 -0.00013 2.79632 R14 2.12859 0.00014 0.00000 -0.00026 -0.00026 2.12833 R15 2.12936 0.00008 0.00000 0.00051 0.00051 2.12987 R16 5.48074 0.00057 0.00000 0.03989 0.03606 5.51680 R17 3.89395 0.00578 0.00000 0.17008 0.17359 4.06754 R18 2.08500 0.00020 0.00000 -0.00031 -0.00031 2.08469 R19 2.62275 0.00018 0.00000 0.00041 0.00023 2.62297 R20 2.70124 0.00019 0.00000 0.00026 0.00028 2.70152 R21 2.68581 0.00017 0.00000 -0.00318 -0.00294 2.68287 R22 2.87528 -0.00030 0.00000 -0.00105 -0.00118 2.87410 R23 2.10559 -0.00055 0.00000 -0.00150 -0.00150 2.10409 R24 2.76475 -0.00085 0.00000 -0.00683 -0.00663 2.75811 R25 2.06686 -0.00224 0.00000 -0.01039 -0.00705 2.05981 R26 2.30940 0.00018 0.00000 0.00003 0.00003 2.30943 R27 2.30817 0.00007 0.00000 0.00074 0.00074 2.30890 A1 2.10991 -0.00007 0.00000 -0.00105 -0.00141 2.10850 A2 1.64856 -0.00017 0.00000 -0.00742 -0.00793 1.64063 A3 2.06257 0.00008 0.00000 0.00150 0.00161 2.06418 A4 2.10973 0.00000 0.00000 -0.00045 -0.00019 2.10953 A5 2.05549 0.00034 0.00000 0.00775 0.00730 2.06280 A6 2.07547 -0.00007 0.00000 -0.00094 -0.00097 2.07449 A7 2.09422 0.00009 0.00000 0.00003 -0.00005 2.09418 A8 2.10324 -0.00007 0.00000 0.00006 0.00016 2.10340 A9 2.05903 -0.00007 0.00000 -0.00454 -0.00442 2.05461 A10 1.77910 0.00070 0.00000 0.01167 0.01190 1.79100 A11 2.03844 -0.00052 0.00000 -0.00654 -0.00680 2.03164 A12 1.81516 -0.00010 0.00000 0.00809 0.00742 1.82257 A13 1.96924 -0.00015 0.00000 -0.00427 -0.00437 1.96487 A14 1.73965 0.00048 0.00000 0.00270 0.00313 1.74277 A15 2.01540 0.00023 0.00000 -0.00129 -0.00150 2.01390 A16 1.90682 0.00002 0.00000 0.00254 0.00252 1.90934 A17 1.87380 -0.00015 0.00000 -0.00203 -0.00188 1.87192 A18 1.90028 -0.00020 0.00000 0.00156 0.00155 1.90183 A19 1.90277 0.00006 0.00000 -0.00079 -0.00066 1.90211 A20 1.85845 0.00003 0.00000 0.00003 0.00000 1.85845 A21 2.00767 -0.00023 0.00000 -0.00002 0.00020 2.00787 A22 1.90683 0.00022 0.00000 0.00308 0.00281 1.90964 A23 1.90944 0.00005 0.00000 -0.00189 -0.00177 1.90768 A24 1.90366 -0.00007 0.00000 0.00030 0.00033 1.90399 A25 1.87555 0.00012 0.00000 0.00058 0.00041 1.87596 A26 1.85447 -0.00010 0.00000 -0.00231 -0.00227 1.85220 A27 2.15093 -0.00027 0.00000 -0.00076 -0.00068 2.15024 A28 1.35153 -0.00025 0.00000 -0.00958 -0.00884 1.34269 A29 2.09582 0.00044 0.00000 0.00303 0.00299 2.09881 A30 1.47317 0.00033 0.00000 0.00853 0.00789 1.48106 A31 1.47199 -0.00042 0.00000 -0.02467 -0.02319 1.44880 A32 2.03001 -0.00014 0.00000 -0.00078 -0.00088 2.02913 A33 2.01963 -0.00038 0.00000 -0.01158 -0.01188 2.00775 A34 1.76152 -0.00040 0.00000 -0.01818 -0.01753 1.74399 A35 1.87889 0.00012 0.00000 0.00081 0.00069 1.87959 A36 1.96546 0.00067 0.00000 0.00457 0.00377 1.96922 A37 1.94817 -0.00105 0.00000 -0.02357 -0.02336 1.92481 A38 1.68350 -0.00026 0.00000 -0.00204 -0.00175 1.68175 A39 1.82751 -0.00009 0.00000 -0.00114 -0.00088 1.82663 A40 2.08665 0.00010 0.00000 0.00578 0.00576 2.09241 A41 1.95454 0.00054 0.00000 0.01379 0.01360 1.96814 A42 1.71381 -0.00055 0.00000 -0.00907 -0.00830 1.70551 A43 2.17623 -0.00061 0.00000 -0.02767 -0.02805 2.14817 A44 1.89023 0.00040 0.00000 0.00613 0.00535 1.89558 A45 2.19117 0.00042 0.00000 0.01114 0.00704 2.19821 A46 2.07578 0.00041 0.00000 0.02840 0.02883 2.10461 A47 1.91513 -0.00012 0.00000 0.00032 0.00012 1.91525 A48 2.05490 0.00006 0.00000 -0.00004 0.00005 2.05495 A49 2.31305 0.00006 0.00000 -0.00034 -0.00024 2.31281 A50 1.90496 -0.00020 0.00000 -0.00202 -0.00173 1.90323 A51 1.99658 0.00006 0.00000 0.00012 -0.00003 1.99656 A52 2.38010 0.00012 0.00000 0.00189 0.00174 2.38184 A53 2.11862 -0.00214 0.00000 -0.05897 -0.05953 2.05909 A54 4.09015 0.00251 0.00000 0.09432 0.09250 4.18264 D1 0.19344 0.00043 0.00000 0.01109 0.01107 0.20451 D2 -3.10070 0.00000 0.00000 0.00487 0.00484 -3.09586 D3 -0.72142 0.00077 0.00000 0.01593 0.01504 -0.70638 D4 2.26762 0.00034 0.00000 0.00971 0.00882 2.27644 D5 -2.90106 0.00044 0.00000 0.01097 0.01094 -2.89012 D6 0.08798 0.00001 0.00000 0.00475 0.00471 0.09269 D7 0.19539 0.00021 0.00000 -0.00080 -0.00090 0.19450 D8 -1.10674 -0.00014 0.00000 -0.00480 -0.00461 -1.11135 D9 -3.07238 0.00043 0.00000 0.01371 0.01388 -3.05850 D10 -2.99457 0.00020 0.00000 -0.00062 -0.00072 -2.99528 D11 1.98649 -0.00015 0.00000 -0.00462 -0.00443 1.98205 D12 0.02084 0.00043 0.00000 0.01388 0.01406 0.03491 D13 0.19221 0.00035 0.00000 0.01867 0.01803 0.21024 D14 -1.69187 0.00015 0.00000 0.01270 0.01266 -1.67921 D15 2.19418 0.00054 0.00000 0.01890 0.01859 2.21276 D16 0.31009 0.00034 0.00000 0.01294 0.01322 0.32331 D17 -0.55698 -0.00091 0.00000 -0.01817 -0.01826 -0.57524 D18 1.41690 -0.00060 0.00000 -0.00257 -0.00327 1.41364 D19 -2.99167 0.00020 0.00000 0.00509 0.00488 -2.98679 D20 2.73797 -0.00048 0.00000 -0.01191 -0.01198 2.72599 D21 -1.57133 -0.00017 0.00000 0.00369 0.00301 -1.56832 D22 0.30329 0.00062 0.00000 0.01135 0.01115 0.31444 D23 0.52993 0.00095 0.00000 0.01532 0.01546 0.54539 D24 2.67834 0.00087 0.00000 0.01848 0.01843 2.69676 D25 -1.59615 0.00083 0.00000 0.01873 0.01871 -1.57744 D26 -1.42393 0.00018 0.00000 -0.00230 -0.00205 -1.42598 D27 0.72448 0.00010 0.00000 0.00086 0.00091 0.72539 D28 2.73318 0.00007 0.00000 0.00111 0.00120 2.73438 D29 2.99122 -0.00026 0.00000 -0.00792 -0.00777 2.98346 D30 -1.14355 -0.00034 0.00000 -0.00477 -0.00480 -1.14835 D31 0.86515 -0.00037 0.00000 -0.00452 -0.00452 0.86063 D32 -0.98602 0.00041 0.00000 0.02287 0.02270 -0.96332 D33 1.06385 0.00003 0.00000 0.00853 0.00846 1.07231 D34 3.10160 0.00016 0.00000 0.01532 0.01532 3.11693 D35 1.16333 0.00060 0.00000 0.02627 0.02622 1.18956 D36 -3.06998 0.00022 0.00000 0.01193 0.01199 -3.05799 D37 -1.03223 0.00035 0.00000 0.01872 0.01885 -1.01338 D38 -3.08437 0.00058 0.00000 0.02520 0.02502 -3.05935 D39 -1.03450 0.00019 0.00000 0.01086 0.01079 -1.02371 D40 1.00325 0.00033 0.00000 0.01765 0.01765 1.02090 D41 -0.16286 -0.00021 0.00000 -0.00611 -0.00630 -0.16916 D42 1.98442 -0.00029 0.00000 -0.00332 -0.00351 1.98092 D43 -2.27533 -0.00026 0.00000 -0.00542 -0.00564 -2.28097 D44 -2.31473 -0.00025 0.00000 -0.00978 -0.00978 -2.32450 D45 -0.16744 -0.00033 0.00000 -0.00699 -0.00698 -0.17443 D46 1.85599 -0.00029 0.00000 -0.00909 -0.00911 1.84687 D47 1.94760 -0.00020 0.00000 -0.01025 -0.01027 1.93733 D48 -2.18830 -0.00028 0.00000 -0.00746 -0.00748 -2.19578 D49 -0.16487 -0.00024 0.00000 -0.00955 -0.00961 -0.17448 D50 -0.19291 -0.00019 0.00000 -0.00131 -0.00117 -0.19408 D51 1.04635 -0.00017 0.00000 -0.00674 -0.00618 1.04017 D52 1.33543 0.00020 0.00000 0.01666 0.01507 1.35049 D53 3.07046 -0.00045 0.00000 -0.01557 -0.01567 3.05480 D54 -2.34188 -0.00027 0.00000 -0.00558 -0.00528 -2.34717 D55 -1.10262 -0.00025 0.00000 -0.01101 -0.01029 -1.11291 D56 -0.81354 0.00012 0.00000 0.01239 0.01096 -0.80259 D57 0.92149 -0.00053 0.00000 -0.01984 -0.01978 0.90172 D58 1.93795 -0.00018 0.00000 -0.00333 -0.00301 1.93495 D59 -3.10597 -0.00016 0.00000 -0.00876 -0.00801 -3.11398 D60 -2.81689 0.00021 0.00000 0.01464 0.01323 -2.80366 D61 -1.08186 -0.00044 0.00000 -0.01759 -0.01750 -1.09936 D62 1.12123 0.00019 0.00000 0.02240 0.02207 1.14330 D63 -0.95653 0.00047 0.00000 0.03732 0.03677 -0.91975 D64 -1.07580 0.00052 0.00000 0.02346 0.02307 -1.05273 D65 3.12963 0.00080 0.00000 0.03838 0.03778 -3.11578 D66 -3.11017 0.00057 0.00000 0.02168 0.02181 -3.08837 D67 1.09526 0.00085 0.00000 0.03660 0.03651 1.13177 D68 0.06927 -0.00032 0.00000 -0.01286 -0.01282 0.05645 D69 -3.05878 -0.00009 0.00000 -0.00908 -0.00900 -3.06778 D70 0.00306 -0.00017 0.00000 -0.00653 -0.00649 -0.00344 D71 -3.08880 0.00005 0.00000 -0.00637 -0.00630 -3.09510 D72 -0.04869 -0.00091 0.00000 -0.02312 -0.02281 -0.07150 D73 2.23398 -0.00173 0.00000 -0.05727 -0.05719 2.17679 D74 -0.37719 -0.00422 0.00000 -0.15384 -0.15380 -0.53098 D75 -2.16871 0.00006 0.00000 0.00383 0.00410 -2.16461 D76 0.11395 -0.00076 0.00000 -0.03032 -0.03028 0.08368 D77 -2.49721 -0.00325 0.00000 -0.12689 -0.12688 -2.62409 D78 1.90785 -0.00067 0.00000 -0.01834 -0.01824 1.88961 D79 -2.09267 -0.00149 0.00000 -0.05250 -0.05262 -2.14528 D80 1.57936 -0.00398 0.00000 -0.14906 -0.14922 1.43013 D81 -2.24739 0.00056 0.00000 0.03608 0.03633 -2.21105 D82 0.87794 0.00029 0.00000 0.03154 0.03175 0.90969 D83 -0.11603 0.00073 0.00000 0.02772 0.02755 -0.08848 D84 3.00930 0.00045 0.00000 0.02319 0.02297 3.03227 D85 2.17025 0.00116 0.00000 0.04392 0.04404 2.21429 D86 -0.98761 0.00088 0.00000 0.03938 0.03946 -0.94816 D87 1.91628 -0.00018 0.00000 -0.00139 -0.00082 1.91545 D88 -1.29098 -0.00048 0.00000 -0.00173 -0.00119 -1.29218 D89 -0.07863 0.00063 0.00000 0.02434 0.02431 -0.05432 D90 2.99730 0.00033 0.00000 0.02401 0.02394 3.02124 D91 2.57329 0.00293 0.00000 0.10797 0.10761 2.68090 D92 -0.63397 0.00263 0.00000 0.10764 0.10724 -0.52673 Item Value Threshold Converged? Maximum Force 0.007600 0.000450 NO RMS Force 0.001101 0.000300 NO Maximum Displacement 0.179130 0.001800 NO RMS Displacement 0.028421 0.001200 NO Predicted change in Energy=-5.516729D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515634 -1.186485 1.143535 2 6 0 -0.254478 -0.516709 -0.073766 3 6 0 -1.204346 0.403403 -0.561371 4 6 0 -2.659242 0.124256 -0.281178 5 6 0 -2.943612 -0.607065 1.020905 6 6 0 -1.749260 -1.137053 1.715382 7 8 0 1.263833 2.493003 1.297846 8 6 0 -0.844025 1.872351 0.382850 9 6 0 -0.877542 1.648271 1.784368 10 6 0 0.574216 2.344703 0.102426 11 8 0 1.175972 2.581460 -0.934570 12 6 0 0.398373 2.069833 2.354068 13 8 0 0.869080 2.198296 3.474235 14 1 0 -1.615480 2.517986 -0.094382 15 1 0 -1.501859 0.919344 2.301095 16 1 0 -3.232859 1.089929 -0.290315 17 1 0 -3.052593 -0.488804 -1.138735 18 1 0 -3.503022 0.076453 1.719718 19 1 0 -3.630738 -1.476944 0.817239 20 1 0 -1.033736 0.793011 -1.593286 21 1 0 0.736204 -0.601110 -0.546785 22 1 0 0.317503 -1.711798 1.639881 23 1 0 -1.922785 -1.596518 2.703191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413728 0.000000 3 C 2.430797 1.409472 0.000000 4 C 2.888409 2.497347 1.507698 0.000000 5 C 2.499168 2.904808 2.559236 1.520237 0.000000 6 C 1.360619 2.412519 2.802416 2.530854 1.479751 7 O 4.090104 3.639362 3.730285 4.847144 5.233519 8 C 3.169063 2.502732 1.783029 2.606104 3.311024 9 C 2.928734 2.920275 2.675628 3.124669 3.152469 10 C 3.839397 2.984201 2.715245 3.941166 4.683124 11 O 4.623576 3.519349 3.247941 4.601482 5.564310 12 C 3.592270 3.607048 3.720952 4.480938 4.484637 13 O 4.336627 4.606728 4.879226 5.554622 5.331557 14 H 4.057733 3.325976 2.204216 2.618067 3.574037 15 H 2.597518 3.042724 2.923768 2.939360 2.459159 16 H 3.823780 3.391007 2.158623 1.123229 2.163966 17 H 3.483056 2.994058 2.131994 1.125154 2.165620 18 H 3.294159 3.757853 3.254869 2.172058 1.126266 19 H 3.145586 3.621474 3.365063 2.171213 1.127081 20 H 3.417166 2.152103 1.116132 2.193429 3.527299 21 H 2.183334 1.101055 2.185176 3.482206 3.999842 22 H 1.102919 2.166100 3.411101 3.990310 3.498348 23 H 2.140263 3.414781 3.895280 3.522768 2.202542 6 7 8 9 10 6 C 0.000000 7 O 4.736071 0.000000 8 C 3.413444 2.380230 0.000000 9 C 2.919363 2.352820 1.419713 0.000000 10 C 4.485843 1.388018 1.520909 2.328422 0.000000 11 O 5.422781 2.235895 2.513726 3.532758 1.222098 12 C 3.912079 1.429580 2.338430 1.459532 2.275164 13 O 4.590622 2.231446 3.549314 2.491759 3.387843 14 H 4.080741 3.198338 1.113434 2.197875 2.205341 15 H 2.152448 3.336460 2.240676 1.090006 3.343035 16 H 3.344149 4.971027 2.602279 3.188035 4.027719 17 H 3.203886 5.784431 3.573240 4.224034 4.766863 18 H 2.132673 5.361026 3.476022 3.060709 4.938063 19 H 2.112380 6.320466 4.378611 4.275792 5.726917 20 H 3.896717 4.065396 2.259664 3.487752 2.805120 21 H 3.403258 3.640685 3.078856 3.619138 3.020848 22 H 2.146518 4.323527 3.971826 3.569184 4.345673 23 H 1.103171 5.371566 4.310540 3.530641 5.341556 11 12 13 14 15 11 O 0.000000 12 C 3.417831 0.000000 13 O 4.436052 1.221819 0.000000 14 H 2.915844 3.201773 4.360076 0.000000 15 H 4.516961 2.222006 2.938252 2.882165 0.000000 16 H 4.698671 4.597697 5.676813 2.166483 3.121036 17 H 5.229624 5.536738 6.624161 3.492385 4.027417 18 H 5.934078 4.426833 5.166800 3.579784 2.247914 19 H 6.530232 5.583476 6.388691 4.566375 3.532160 20 H 2.918092 4.388943 5.592433 2.358109 3.924449 21 H 3.236127 3.957653 4.901319 3.932409 3.928247 22 H 5.079058 3.849329 4.354070 4.963382 3.266526 23 H 6.347527 4.353366 4.773849 4.984977 2.582329 16 17 18 19 20 16 H 0.000000 17 H 1.801308 0.000000 18 H 2.267235 2.948415 0.000000 19 H 2.823795 2.266386 1.801061 0.000000 20 H 2.573332 2.434225 4.193665 4.208057 0.000000 21 H 4.321903 3.836405 4.854602 4.658093 2.484234 22 H 4.917357 4.535854 4.219079 4.039865 4.307352 23 H 4.230174 4.154984 2.502639 2.547198 4.995996 21 22 23 21 H 0.000000 22 H 2.488062 0.000000 23 H 4.315485 2.482500 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406089 0.672934 1.464026 2 6 0 -0.948848 -0.657493 1.324314 3 6 0 -1.048269 -1.282299 0.064812 4 6 0 -2.215709 -0.908844 -0.813121 5 6 0 -2.718699 0.517249 -0.656978 6 6 0 -2.143607 1.262814 0.484541 7 8 0 2.428241 0.065457 0.176458 8 6 0 0.377270 -0.648049 -0.798183 9 6 0 0.419097 0.770807 -0.824335 10 6 0 1.653788 -1.057538 -0.079861 11 8 0 2.075650 -2.138853 0.302648 12 6 0 1.695071 1.209471 -0.267832 13 8 0 2.290764 2.269231 -0.145769 14 1 0 0.212797 -1.215736 -1.741802 15 1 0 -0.443999 1.436523 -0.824731 16 1 0 -1.944708 -1.084645 -1.888898 17 1 0 -3.053765 -1.620707 -0.574614 18 1 0 -2.522636 1.089497 -1.607013 19 1 0 -3.837865 0.505122 -0.524193 20 1 0 -0.820404 -2.374465 0.033169 21 1 0 -0.389927 -1.136185 2.143328 22 1 0 -1.111566 1.234448 2.366461 23 1 0 -2.429198 2.325159 0.567295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3059726 0.7089284 0.5650841 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 459.3963046585 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) = -0.218562818679E-01 A.U. after 14 cycles Convg = 0.7918D-08 -V/T = 0.9995 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 0.005032542 -0.004235495 -0.004043321 2 6 -0.001055099 -0.001326245 -0.001371149 3 6 0.004092166 0.002485739 0.002003081 4 6 -0.000371625 -0.000266713 -0.000779044 5 6 0.000559799 0.000137526 0.000382844 6 6 -0.001734597 -0.004955022 -0.001658508 7 8 0.000016371 0.000052978 0.000138847 8 6 -0.003277198 0.003496248 0.000588146 9 6 0.007068628 -0.009285203 -0.001103855 10 6 -0.000484599 0.000401927 -0.000318486 11 8 -0.000230346 0.001044074 -0.000052256 12 6 -0.000266333 -0.000000896 -0.000224126 13 8 0.000507887 -0.001498542 -0.000098853 14 1 -0.001690133 -0.002940481 -0.000470479 15 1 -0.007606538 0.017250823 0.006269827 16 1 -0.000331384 -0.000160168 -0.000292631 17 1 0.000323782 -0.000342914 0.000035547 18 1 0.000208721 -0.000102254 0.000395343 19 1 -0.000190697 0.000136626 -0.000092565 20 1 0.000400677 -0.000808435 -0.000044012 21 1 -0.000180189 -0.000103502 -0.000133175 22 1 -0.000226605 -0.000240993 0.000250592 23 1 -0.000565231 0.001260921 0.000618233 ------------------------------------------------------------------- Cartesian Forces: Max 0.017250823 RMS 0.003181615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006257899 RMS 0.000889428 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04599 0.00334 0.00373 0.00486 0.00683 Eigenvalues --- 0.00870 0.01060 0.01096 0.01292 0.01526 Eigenvalues --- 0.01538 0.01731 0.01888 0.02101 0.02547 Eigenvalues --- 0.03001 0.03047 0.03217 0.03522 0.03631 Eigenvalues --- 0.03972 0.04088 0.04456 0.04618 0.05117 Eigenvalues --- 0.05800 0.06741 0.07333 0.07916 0.08479 Eigenvalues --- 0.09862 0.10165 0.10404 0.11382 0.11908 Eigenvalues --- 0.13186 0.14681 0.16017 0.16368 0.20409 Eigenvalues --- 0.26355 0.32637 0.32932 0.34993 0.36106 Eigenvalues --- 0.37380 0.37793 0.39966 0.40152 0.40809 Eigenvalues --- 0.40875 0.41031 0.41584 0.41958 0.43807 Eigenvalues --- 0.46084 0.47194 0.49208 0.54708 0.64191 Eigenvalues --- 0.71116 1.19658 1.20705 Eigenvectors required to have negative eigenvalues: R8 D17 D23 R16 D24 1 -0.67636 -0.19172 0.18322 -0.15951 0.15471 D25 D80 A36 D85 D7 1 0.15459 0.13599 0.12730 -0.12410 0.12390 RFO step: Lambda0=1.375291255D-05 Lambda=-8.73653715D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.02988118 RMS(Int)= 0.00117365 Iteration 2 RMS(Cart)= 0.00125443 RMS(Int)= 0.00071075 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00071075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67156 -0.00008 0.00000 -0.00334 -0.00336 2.66820 R2 2.57120 0.00177 0.00000 -0.00238 -0.00183 2.56937 R3 4.90860 0.00626 0.00000 0.20698 0.20660 5.11519 R4 2.08422 0.00006 0.00000 -0.00012 -0.00012 2.08409 R5 2.66352 -0.00043 0.00000 0.00157 0.00200 2.66552 R6 2.08069 -0.00010 0.00000 0.00003 0.00003 2.08072 R7 2.84914 0.00056 0.00000 0.00030 0.00001 2.84914 R8 3.36944 -0.00080 0.00000 -0.00994 -0.01000 3.35944 R9 2.10918 -0.00018 0.00000 0.00098 0.00098 2.11017 R10 2.87283 0.00033 0.00000 0.00117 0.00084 2.87367 R11 2.12260 0.00003 0.00000 -0.00032 -0.00032 2.12228 R12 2.12623 0.00005 0.00000 0.00015 0.00015 2.12638 R13 2.79632 -0.00076 0.00000 0.00108 0.00111 2.79744 R14 2.12833 0.00008 0.00000 -0.00019 -0.00019 2.12814 R15 2.12987 0.00003 0.00000 0.00025 0.00025 2.13012 R16 5.51680 -0.00034 0.00000 0.00658 0.00258 5.51938 R17 4.06754 0.00451 0.00000 0.16312 0.16686 4.23440 R18 2.08469 0.00012 0.00000 -0.00009 -0.00009 2.08460 R19 2.62297 0.00027 0.00000 0.00109 0.00085 2.62382 R20 2.70152 0.00016 0.00000 -0.00035 -0.00038 2.70114 R21 2.68287 0.00008 0.00000 -0.00169 -0.00129 2.68158 R22 2.87410 -0.00016 0.00000 -0.00204 -0.00217 2.87193 R23 2.10409 -0.00033 0.00000 -0.00029 -0.00029 2.10380 R24 2.75811 -0.00039 0.00000 -0.00188 -0.00165 2.75646 R25 2.05981 -0.00182 0.00000 0.00643 0.00981 2.06963 R26 2.30943 0.00013 0.00000 -0.00012 -0.00012 2.30931 R27 2.30890 -0.00005 0.00000 0.00061 0.00061 2.30951 A1 2.10850 -0.00003 0.00000 -0.00079 -0.00117 2.10733 A2 1.64063 -0.00007 0.00000 -0.00243 -0.00301 1.63761 A3 2.06418 0.00011 0.00000 0.00216 0.00227 2.06645 A4 2.10953 -0.00008 0.00000 -0.00146 -0.00119 2.10834 A5 2.06280 0.00027 0.00000 0.00502 0.00454 2.06734 A6 2.07449 -0.00008 0.00000 0.00010 0.00007 2.07456 A7 2.09418 0.00009 0.00000 0.00005 -0.00004 2.09413 A8 2.10340 -0.00006 0.00000 -0.00075 -0.00063 2.10277 A9 2.05461 -0.00009 0.00000 -0.00370 -0.00348 2.05113 A10 1.79100 0.00065 0.00000 0.00557 0.00584 1.79684 A11 2.03164 -0.00040 0.00000 -0.00553 -0.00576 2.02588 A12 1.82257 -0.00046 0.00000 0.00798 0.00724 1.82981 A13 1.96487 0.00005 0.00000 -0.00104 -0.00110 1.96377 A14 1.74277 0.00043 0.00000 0.00107 0.00149 1.74426 A15 2.01390 0.00009 0.00000 -0.00246 -0.00271 2.01119 A16 1.90934 0.00005 0.00000 0.00237 0.00236 1.91170 A17 1.87192 -0.00007 0.00000 -0.00114 -0.00099 1.87093 A18 1.90183 -0.00014 0.00000 0.00148 0.00149 1.90332 A19 1.90211 0.00006 0.00000 -0.00031 -0.00017 1.90194 A20 1.85845 0.00002 0.00000 0.00020 0.00016 1.85861 A21 2.00787 -0.00005 0.00000 -0.00031 -0.00008 2.00779 A22 1.90964 0.00024 0.00000 0.00283 0.00258 1.91222 A23 1.90768 -0.00007 0.00000 -0.00208 -0.00197 1.90571 A24 1.90399 -0.00018 0.00000 -0.00050 -0.00048 1.90351 A25 1.87596 0.00007 0.00000 0.00100 0.00083 1.87679 A26 1.85220 -0.00001 0.00000 -0.00106 -0.00102 1.85118 A27 2.15024 -0.00016 0.00000 -0.00026 -0.00018 2.15006 A28 1.34269 0.00012 0.00000 -0.00518 -0.00438 1.33830 A29 2.09881 0.00033 0.00000 0.00200 0.00203 2.10084 A30 1.48106 0.00006 0.00000 0.00756 0.00698 1.48804 A31 1.44880 -0.00048 0.00000 -0.02116 -0.01966 1.42914 A32 2.02913 -0.00015 0.00000 -0.00097 -0.00109 2.02804 A33 2.00775 -0.00036 0.00000 -0.00991 -0.01030 1.99745 A34 1.74399 -0.00039 0.00000 -0.02102 -0.02032 1.72368 A35 1.87959 0.00010 0.00000 0.00107 0.00095 1.88054 A36 1.96922 0.00041 0.00000 -0.00057 -0.00121 1.96801 A37 1.92481 -0.00091 0.00000 -0.02477 -0.02462 1.90019 A38 1.68175 0.00007 0.00000 0.01130 0.01159 1.69334 A39 1.82663 0.00004 0.00000 0.00213 0.00238 1.82901 A40 2.09241 -0.00012 0.00000 -0.00475 -0.00483 2.08758 A41 1.96814 0.00041 0.00000 0.01386 0.01380 1.98194 A42 1.70551 -0.00024 0.00000 -0.00180 -0.00106 1.70445 A43 2.14817 -0.00079 0.00000 -0.03915 -0.03942 2.10876 A44 1.89558 0.00021 0.00000 0.00130 0.00044 1.89602 A45 2.19821 0.00050 0.00000 0.01953 0.01591 2.21413 A46 2.10461 0.00010 0.00000 0.01565 0.01595 2.12057 A47 1.91525 -0.00015 0.00000 -0.00096 -0.00111 1.91414 A48 2.05495 0.00003 0.00000 -0.00021 -0.00013 2.05482 A49 2.31281 0.00012 0.00000 0.00114 0.00122 2.31404 A50 1.90323 -0.00013 0.00000 -0.00053 -0.00017 1.90306 A51 1.99656 0.00004 0.00000 0.00025 0.00007 1.99663 A52 2.38184 0.00008 0.00000 0.00047 0.00029 2.38213 A53 2.05909 -0.00195 0.00000 -0.07641 -0.07637 1.98272 A54 4.18264 0.00188 0.00000 0.09489 0.09263 4.27528 D1 0.20451 0.00024 0.00000 0.00537 0.00533 0.20984 D2 -3.09586 -0.00011 0.00000 0.00107 0.00105 -3.09481 D3 -0.70638 0.00064 0.00000 0.01314 0.01211 -0.69426 D4 2.27644 0.00029 0.00000 0.00884 0.00783 2.28427 D5 -2.89012 0.00031 0.00000 0.00770 0.00762 -2.88250 D6 0.09269 -0.00004 0.00000 0.00339 0.00334 0.09603 D7 0.19450 0.00019 0.00000 0.00325 0.00315 0.19765 D8 -1.11135 -0.00004 0.00000 -0.00259 -0.00251 -1.11386 D9 -3.05850 0.00032 0.00000 0.01169 0.01183 -3.04667 D10 -2.99528 0.00013 0.00000 0.00097 0.00090 -2.99438 D11 1.98205 -0.00010 0.00000 -0.00488 -0.00476 1.97729 D12 0.03491 0.00026 0.00000 0.00940 0.00958 0.04449 D13 0.21024 0.00013 0.00000 0.01032 0.00967 0.21991 D14 -1.67921 0.00002 0.00000 0.00873 0.00872 -1.67049 D15 2.21276 0.00037 0.00000 0.01229 0.01195 2.22471 D16 0.32331 0.00027 0.00000 0.01069 0.01100 0.33431 D17 -0.57524 -0.00055 0.00000 -0.01359 -0.01371 -0.58895 D18 1.41364 -0.00072 0.00000 -0.00182 -0.00255 1.41108 D19 -2.98679 0.00001 0.00000 0.00058 0.00037 -2.98643 D20 2.72599 -0.00021 0.00000 -0.00934 -0.00946 2.71653 D21 -1.56832 -0.00039 0.00000 0.00243 0.00169 -1.56662 D22 0.31444 0.00035 0.00000 0.00483 0.00462 0.31906 D23 0.54539 0.00063 0.00000 0.01264 0.01279 0.55817 D24 2.69676 0.00055 0.00000 0.01468 0.01466 2.71142 D25 -1.57744 0.00055 0.00000 0.01551 0.01552 -1.56192 D26 -1.42598 0.00019 0.00000 0.00219 0.00239 -1.42359 D27 0.72539 0.00011 0.00000 0.00423 0.00426 0.72966 D28 2.73438 0.00011 0.00000 0.00506 0.00512 2.73950 D29 2.98346 -0.00009 0.00000 -0.00275 -0.00263 2.98083 D30 -1.14835 -0.00017 0.00000 -0.00071 -0.00076 -1.14911 D31 0.86063 -0.00017 0.00000 0.00012 0.00010 0.86073 D32 -0.96332 0.00033 0.00000 0.01465 0.01438 -0.94894 D33 1.07231 0.00005 0.00000 0.00071 0.00075 1.07306 D34 3.11693 0.00025 0.00000 0.01366 0.01358 3.13050 D35 1.18956 0.00033 0.00000 0.01653 0.01638 1.20594 D36 -3.05799 0.00004 0.00000 0.00258 0.00275 -3.05524 D37 -1.01338 0.00025 0.00000 0.01554 0.01558 -0.99780 D38 -3.05935 0.00039 0.00000 0.01837 0.01811 -3.04124 D39 -1.02371 0.00011 0.00000 0.00443 0.00448 -1.01923 D40 1.02090 0.00031 0.00000 0.01739 0.01731 1.03821 D41 -0.16916 -0.00015 0.00000 -0.00548 -0.00565 -0.17481 D42 1.98092 -0.00024 0.00000 -0.00414 -0.00431 1.97661 D43 -2.28097 -0.00016 0.00000 -0.00499 -0.00519 -2.28616 D44 -2.32450 -0.00017 0.00000 -0.00800 -0.00799 -2.33249 D45 -0.17443 -0.00026 0.00000 -0.00666 -0.00664 -0.18107 D46 1.84687 -0.00018 0.00000 -0.00751 -0.00753 1.83934 D47 1.93733 -0.00015 0.00000 -0.00887 -0.00891 1.92842 D48 -2.19578 -0.00023 0.00000 -0.00753 -0.00756 -2.20334 D49 -0.17448 -0.00015 0.00000 -0.00839 -0.00845 -0.18293 D50 -0.19408 -0.00013 0.00000 -0.00276 -0.00262 -0.19670 D51 1.04017 0.00011 0.00000 -0.00361 -0.00294 1.03724 D52 1.35049 0.00038 0.00000 0.02254 0.02092 1.37142 D53 3.05480 -0.00028 0.00000 -0.01106 -0.01114 3.04366 D54 -2.34717 -0.00026 0.00000 -0.00587 -0.00559 -2.35275 D55 -1.11291 -0.00002 0.00000 -0.00672 -0.00591 -1.11881 D56 -0.80259 0.00025 0.00000 0.01943 0.01795 -0.78463 D57 0.90172 -0.00041 0.00000 -0.01417 -0.01411 0.88760 D58 1.93495 -0.00020 0.00000 -0.00490 -0.00459 1.93036 D59 -3.11398 0.00004 0.00000 -0.00575 -0.00491 -3.11889 D60 -2.80366 0.00031 0.00000 0.02040 0.01895 -2.78471 D61 -1.09936 -0.00035 0.00000 -0.01320 -0.01311 -1.11247 D62 1.14330 -0.00004 0.00000 0.01379 0.01349 1.15679 D63 -0.91975 0.00027 0.00000 0.03325 0.03264 -0.88711 D64 -1.05273 0.00019 0.00000 0.01528 0.01493 -1.03780 D65 -3.11578 0.00050 0.00000 0.03475 0.03408 -3.08169 D66 -3.08837 0.00038 0.00000 0.01407 0.01423 -3.07414 D67 1.13177 0.00069 0.00000 0.03354 0.03338 1.16515 D68 0.05645 -0.00036 0.00000 -0.01461 -0.01453 0.04192 D69 -3.06778 -0.00019 0.00000 -0.01359 -0.01351 -3.08129 D70 -0.00344 -0.00012 0.00000 -0.00436 -0.00435 -0.00779 D71 -3.09510 0.00001 0.00000 -0.00746 -0.00749 -3.10259 D72 -0.07150 -0.00065 0.00000 -0.01358 -0.01336 -0.08487 D73 2.17679 -0.00159 0.00000 -0.05880 -0.05864 2.11815 D74 -0.53098 -0.00355 0.00000 -0.15001 -0.15010 -0.68108 D75 -2.16461 0.00020 0.00000 0.01544 0.01556 -2.14905 D76 0.08368 -0.00074 0.00000 -0.02979 -0.02971 0.05397 D77 -2.62409 -0.00270 0.00000 -0.12100 -0.12117 -2.74526 D78 1.88961 -0.00032 0.00000 -0.00213 -0.00210 1.88752 D79 -2.14528 -0.00125 0.00000 -0.04735 -0.04737 -2.19266 D80 1.43013 -0.00322 0.00000 -0.13856 -0.13883 1.29130 D81 -2.21105 0.00068 0.00000 0.04079 0.04094 -2.17012 D82 0.90969 0.00047 0.00000 0.03955 0.03970 0.94938 D83 -0.08848 0.00071 0.00000 0.02814 0.02799 -0.06049 D84 3.03227 0.00050 0.00000 0.02689 0.02675 3.05901 D85 2.21429 0.00088 0.00000 0.03374 0.03379 2.24808 D86 -0.94816 0.00067 0.00000 0.03249 0.03255 -0.91561 D87 1.91545 -0.00007 0.00000 -0.00360 -0.00268 1.91277 D88 -1.29218 -0.00024 0.00000 0.00048 0.00145 -1.29072 D89 -0.05432 0.00058 0.00000 0.02279 0.02272 -0.03160 D90 3.02124 0.00041 0.00000 0.02687 0.02685 3.04809 D91 2.68090 0.00253 0.00000 0.10963 0.10861 2.78951 D92 -0.52673 0.00236 0.00000 0.11371 0.11274 -0.41399 Item Value Threshold Converged? Maximum Force 0.006258 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.183800 0.001800 NO RMS Displacement 0.029684 0.001200 NO Predicted change in Energy=-4.361846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.509467 -1.171250 1.155065 2 6 0 -0.247208 -0.502299 -0.060392 3 6 0 -1.199352 0.414956 -0.551986 4 6 0 -2.653832 0.117326 -0.289182 5 6 0 -2.940980 -0.613363 1.013165 6 6 0 -1.746250 -1.129818 1.718357 7 8 0 1.276203 2.443082 1.276536 8 6 0 -0.858424 1.885097 0.387589 9 6 0 -0.881168 1.658981 1.788306 10 6 0 0.560990 2.339991 0.090922 11 8 0 1.147286 2.593876 -0.950793 12 6 0 0.418382 2.024760 2.340622 13 8 0 0.916623 2.108705 3.453428 14 1 0 -1.638388 2.528396 -0.078479 15 1 0 -1.576647 1.016607 2.338876 16 1 0 -3.242573 1.073460 -0.310600 17 1 0 -3.026296 -0.506442 -1.148447 18 1 0 -3.513603 0.063906 1.707180 19 1 0 -3.617681 -1.490376 0.804518 20 1 0 -1.021636 0.800708 -1.584713 21 1 0 0.746461 -0.580427 -0.528232 22 1 0 0.323927 -1.687896 1.659862 23 1 0 -1.922396 -1.578165 2.710748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411952 0.000000 3 C 2.430228 1.410531 0.000000 4 C 2.888698 2.495620 1.507701 0.000000 5 C 2.498725 2.901941 2.557421 1.520679 0.000000 6 C 1.359649 2.409326 2.799979 2.531657 1.480339 7 O 4.033208 3.575392 3.685806 4.827607 5.214964 8 C 3.170496 2.504782 1.777737 2.608932 3.312203 9 C 2.923929 2.913884 2.669421 3.136079 3.163418 10 C 3.821922 2.958833 2.686614 3.926805 4.672967 11 O 4.621216 3.510517 3.226988 4.584706 5.554946 12 C 3.532836 3.548789 3.684524 4.471317 4.472935 13 O 4.251389 4.529765 4.836267 5.542641 5.314663 14 H 4.059984 3.334789 2.209885 2.624649 3.571985 15 H 2.706843 3.135438 2.976814 2.979215 2.505138 16 H 3.828415 3.393793 2.160243 1.123062 2.165336 17 H 3.475998 2.984495 2.131306 1.125234 2.165935 18 H 3.294734 3.756891 3.253126 2.174286 1.126165 19 H 3.144156 3.617243 3.364328 2.170228 1.127213 20 H 3.414282 2.149680 1.116653 2.193053 3.525968 21 H 2.181723 1.101071 2.185758 3.479367 3.996775 22 H 1.102855 2.165897 3.410958 3.990570 3.497493 23 H 2.140584 3.412178 3.891113 3.522679 2.202305 6 7 8 9 10 6 C 0.000000 7 O 4.700643 0.000000 8 C 3.413048 2.378699 0.000000 9 C 2.920729 2.351802 1.419033 0.000000 10 C 4.473419 1.388466 1.519762 2.329100 0.000000 11 O 5.418746 2.236147 2.513265 3.534306 1.222035 12 C 3.876108 1.429380 2.337537 1.458657 2.276149 13 O 4.537554 2.231583 3.549671 2.491372 3.389161 14 H 4.077105 3.215305 1.113282 2.194118 2.213924 15 H 2.240748 3.361867 2.253363 1.095200 3.372556 16 H 3.348147 4.981386 2.613501 3.213172 4.028947 17 H 3.200887 5.752541 3.574708 4.232629 4.744137 18 H 2.132754 5.365461 3.479660 3.079051 4.939146 19 H 2.113613 6.296427 4.379629 4.286582 5.713337 20 H 3.893877 4.020473 2.256660 3.483335 2.771615 21 H 3.400382 3.560817 3.081102 3.609774 2.991085 22 H 2.144879 4.256612 3.972771 3.559541 4.329162 23 H 1.103124 5.334644 4.303869 3.523374 5.327536 11 12 13 14 15 11 O 0.000000 12 C 3.418860 0.000000 13 O 4.436863 1.222141 0.000000 14 H 2.919794 3.214966 4.379337 0.000000 15 H 4.552967 2.235290 2.941309 2.851828 0.000000 16 H 4.689603 4.619150 5.704257 2.178102 3.130218 17 H 5.202867 5.517825 6.600216 3.504477 4.072171 18 H 5.932070 4.439224 5.182421 3.574733 2.249106 19 H 6.516681 5.568267 6.366319 4.565940 3.578412 20 H 2.884705 4.356628 5.554329 2.373611 3.968527 21 H 3.227293 3.889082 4.807702 3.943927 4.020903 22 H 5.082028 3.775734 4.240560 4.964839 3.374549 23 H 6.343166 4.312460 4.712177 4.972353 2.643988 16 17 18 19 20 16 H 0.000000 17 H 1.801347 0.000000 18 H 2.272464 2.952519 0.000000 19 H 2.820895 2.265377 1.800395 0.000000 20 H 2.574941 2.432619 4.193965 4.206774 0.000000 21 H 4.323783 3.824113 4.853903 4.652952 2.479890 22 H 4.922167 4.528403 4.218731 4.038181 4.304760 23 H 4.231138 4.154584 2.497095 2.552530 4.992134 21 22 23 21 H 0.000000 22 H 2.488529 0.000000 23 H 4.313846 2.482413 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372877 0.716974 1.442682 2 6 0 -0.908644 -0.612307 1.337287 3 6 0 -1.022270 -1.277010 0.098393 4 6 0 -2.216617 -0.948916 -0.761288 5 6 0 -2.727993 0.478312 -0.643062 6 6 0 -2.133713 1.267439 0.459441 7 8 0 2.405125 0.076019 0.184652 8 6 0 0.376252 -0.664378 -0.812192 9 6 0 0.415268 0.752922 -0.870454 10 6 0 1.649352 -1.057932 -0.081433 11 8 0 2.082131 -2.133394 0.305159 12 6 0 1.670135 1.209160 -0.283226 13 8 0 2.248289 2.277243 -0.146979 14 1 0 0.198937 -1.248498 -1.743191 15 1 0 -0.437212 1.429025 -0.995455 16 1 0 -1.975510 -1.164030 -1.836863 17 1 0 -3.040558 -1.658006 -0.470659 18 1 0 -2.560224 1.020747 -1.615618 19 1 0 -3.843850 0.460121 -0.484501 20 1 0 -0.785905 -2.368349 0.103441 21 1 0 -0.330650 -1.060227 2.160481 22 1 0 -1.064437 1.312418 2.318240 23 1 0 -2.418300 2.332265 0.504586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3050821 0.7176982 0.5697493 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 459.9484647554 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) = -0.261683516200E-01 A.U. after 14 cycles Convg = 0.7189D-08 -V/T = 0.9994 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 0.005503838 -0.004505602 -0.003093591 2 6 -0.000525297 -0.000662897 -0.002647531 3 6 0.003698213 0.001792558 0.000880670 4 6 -0.000237110 -0.000277771 -0.000167387 5 6 0.000869467 0.000296833 0.000578754 6 6 -0.003048550 -0.002197989 -0.000525359 7 8 -0.000018677 -0.000069151 0.000209668 8 6 -0.004021225 0.002440088 0.001152003 9 6 0.002584767 -0.011008081 0.001825746 10 6 -0.000335264 0.000340751 0.000211445 11 8 -0.000215739 0.000972477 0.000015657 12 6 -0.001057202 -0.000078978 0.000145490 13 8 0.000374631 -0.001423173 -0.000213344 14 1 -0.001074010 -0.002889998 -0.000810807 15 1 -0.002319297 0.017446544 0.001814899 16 1 -0.000138825 -0.000127855 -0.000188959 17 1 0.000242260 -0.000287560 0.000103879 18 1 0.000325455 -0.000010458 0.000217636 19 1 -0.000088738 0.000100364 0.000030527 20 1 0.000174595 -0.000518914 0.000031430 21 1 -0.000158232 -0.000066796 -0.000211877 22 1 -0.000013909 -0.000294959 0.000177722 23 1 -0.000521151 0.001030567 0.000463330 ------------------------------------------------------------------- Cartesian Forces: Max 0.017446544 RMS 0.002914893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006091615 RMS 0.000947238 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 --- -0.04591 0.00084 0.00372 0.00534 0.00721 Eigenvalues --- 0.00953 0.01052 0.01107 0.01287 0.01502 Eigenvalues --- 0.01526 0.01734 0.01888 0.02089 0.02526 Eigenvalues --- 0.02985 0.03046 0.03185 0.03509 0.03617 Eigenvalues --- 0.03946 0.04081 0.04435 0.04598 0.05092 Eigenvalues --- 0.05780 0.06707 0.07313 0.07916 0.08478 Eigenvalues --- 0.09817 0.10128 0.10346 0.11363 0.11881 Eigenvalues --- 0.13175 0.14638 0.15932 0.16330 0.19873 Eigenvalues --- 0.26322 0.32634 0.32887 0.34970 0.36094 Eigenvalues --- 0.37357 0.37779 0.39966 0.40152 0.40805 Eigenvalues --- 0.40872 0.41003 0.41575 0.41941 0.43795 Eigenvalues --- 0.46072 0.47086 0.49124 0.54472 0.64083 Eigenvalues --- 0.71051 1.19658 1.20705 Eigenvectors required to have negative eigenvalues: R8 D17 D23 R16 D24 1 -0.67719 -0.19126 0.18246 -0.16219 0.15405 D25 D80 A36 D85 D7 1 0.15400 0.13566 0.12729 -0.12488 0.12379 RFO step: Lambda0=5.413383350D-06 Lambda=-8.78548500D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.02904042 RMS(Int)= 0.00090427 Iteration 2 RMS(Cart)= 0.00098581 RMS(Int)= 0.00042684 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00042684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66820 0.00094 0.00000 0.00405 0.00447 2.67267 R2 2.56937 0.00317 0.00000 0.01937 0.01979 2.58916 R3 5.11519 0.00550 0.00000 0.20352 0.20284 5.31804 R4 2.08409 0.00021 0.00000 -0.00091 -0.00091 2.08318 R5 2.66552 -0.00046 0.00000 0.00178 0.00218 2.66769 R6 2.08072 -0.00005 0.00000 -0.00014 -0.00014 2.08058 R7 2.84914 0.00032 0.00000 0.00036 0.00020 2.84934 R8 3.35944 -0.00071 0.00000 -0.00625 -0.00600 3.35343 R9 2.11017 -0.00018 0.00000 0.00103 0.00103 2.11120 R10 2.87367 -0.00002 0.00000 -0.00505 -0.00527 2.86840 R11 2.12228 -0.00003 0.00000 -0.00038 -0.00038 2.12190 R12 2.12638 0.00000 0.00000 0.00010 0.00010 2.12649 R13 2.79744 -0.00137 0.00000 -0.00393 -0.00394 2.79349 R14 2.12814 -0.00004 0.00000 -0.00031 -0.00031 2.12783 R15 2.13012 -0.00003 0.00000 0.00056 0.00056 2.13069 R16 5.51938 -0.00192 0.00000 0.01547 0.01493 5.53431 R17 4.23440 0.00391 0.00000 0.16188 0.16248 4.39688 R18 2.08460 0.00008 0.00000 -0.00046 -0.00046 2.08414 R19 2.62382 0.00016 0.00000 0.00012 0.00010 2.62392 R20 2.70114 -0.00010 0.00000 0.00043 0.00050 2.70164 R21 2.68158 0.00015 0.00000 -0.00140 -0.00153 2.68005 R22 2.87193 -0.00012 0.00000 0.00351 0.00345 2.87538 R23 2.10380 -0.00058 0.00000 -0.00625 -0.00625 2.09755 R24 2.75646 -0.00107 0.00000 -0.01641 -0.01636 2.74010 R25 2.06963 -0.00609 0.00000 -0.07380 -0.07321 1.99642 R26 2.30931 0.00009 0.00000 0.00020 0.00020 2.30951 R27 2.30951 -0.00014 0.00000 0.00031 0.00031 2.30982 A1 2.10733 -0.00025 0.00000 -0.00711 -0.00743 2.09990 A2 1.63761 -0.00044 0.00000 -0.02015 -0.02023 1.61738 A3 2.06645 0.00012 0.00000 0.00436 0.00448 2.07093 A4 2.10834 0.00013 0.00000 0.00208 0.00217 2.11051 A5 2.06734 0.00049 0.00000 0.01190 0.01158 2.07892 A6 2.07456 -0.00052 0.00000 -0.00417 -0.00433 2.07024 A7 2.09413 0.00033 0.00000 0.00198 0.00201 2.09614 A8 2.10277 0.00013 0.00000 0.00100 0.00109 2.10387 A9 2.05113 0.00034 0.00000 -0.00556 -0.00574 2.04539 A10 1.79684 0.00089 0.00000 0.03216 0.03256 1.82940 A11 2.02588 -0.00065 0.00000 -0.00815 -0.00845 2.01743 A12 1.82981 -0.00150 0.00000 -0.01093 -0.01135 1.81847 A13 1.96377 0.00014 0.00000 -0.00746 -0.00751 1.95626 A14 1.74426 0.00082 0.00000 0.00778 0.00787 1.75213 A15 2.01119 0.00025 0.00000 -0.00150 -0.00167 2.00952 A16 1.91170 -0.00002 0.00000 0.00154 0.00155 1.91325 A17 1.87093 -0.00012 0.00000 -0.00037 -0.00028 1.87066 A18 1.90332 -0.00030 0.00000 0.00026 0.00026 1.90357 A19 1.90194 0.00011 0.00000 0.00067 0.00078 1.90272 A20 1.85861 0.00007 0.00000 -0.00056 -0.00059 1.85802 A21 2.00779 0.00014 0.00000 -0.00141 -0.00133 2.00646 A22 1.91222 0.00010 0.00000 0.00114 0.00100 1.91322 A23 1.90571 -0.00005 0.00000 0.00154 0.00163 1.90734 A24 1.90351 -0.00026 0.00000 0.00241 0.00243 1.90594 A25 1.87679 0.00001 0.00000 -0.00123 -0.00130 1.87549 A26 1.85118 0.00006 0.00000 -0.00264 -0.00262 1.84856 A27 2.15006 -0.00021 0.00000 -0.00168 -0.00183 2.14823 A28 1.33830 0.00070 0.00000 0.01792 0.01850 1.35681 A29 2.10084 0.00037 0.00000 0.00366 0.00390 2.10474 A30 1.48804 -0.00034 0.00000 0.00659 0.00603 1.49407 A31 1.42914 -0.00048 0.00000 -0.01275 -0.01184 1.41730 A32 2.02804 -0.00015 0.00000 -0.00168 -0.00178 2.02626 A33 1.99745 -0.00062 0.00000 -0.03042 -0.03045 1.96700 A34 1.72368 0.00011 0.00000 -0.01729 -0.01714 1.70654 A35 1.88054 0.00001 0.00000 0.00091 0.00074 1.88127 A36 1.96801 0.00080 0.00000 0.01615 0.01561 1.98363 A37 1.90019 -0.00073 0.00000 -0.00593 -0.00570 1.89449 A38 1.69334 -0.00025 0.00000 -0.04381 -0.04383 1.64951 A39 1.82901 -0.00034 0.00000 -0.01261 -0.01271 1.81629 A40 2.08758 0.00002 0.00000 0.03435 0.03471 2.12229 A41 1.98194 0.00047 0.00000 0.00942 0.00908 1.99102 A42 1.70445 -0.00032 0.00000 -0.01844 -0.01850 1.68595 A43 2.10876 -0.00052 0.00000 -0.00568 -0.00573 2.10302 A44 1.89602 0.00048 0.00000 0.01715 0.01676 1.91278 A45 2.21413 0.00008 0.00000 -0.02951 -0.03201 2.18211 A46 2.12057 -0.00012 0.00000 0.03780 0.03758 2.15814 A47 1.91414 -0.00003 0.00000 0.00368 0.00344 1.91758 A48 2.05482 -0.00003 0.00000 -0.00087 -0.00075 2.05407 A49 2.31404 0.00006 0.00000 -0.00281 -0.00269 2.31135 A50 1.90306 -0.00006 0.00000 -0.00647 -0.00656 1.89650 A51 1.99663 0.00003 0.00000 0.00158 0.00159 1.99821 A52 2.38213 0.00002 0.00000 0.00525 0.00529 2.38742 A53 1.98272 -0.00069 0.00000 -0.02434 -0.02533 1.95739 A54 4.27528 0.00099 0.00000 0.05746 0.05802 4.33330 D1 0.20984 0.00004 0.00000 -0.00289 -0.00296 0.20688 D2 -3.09481 -0.00036 0.00000 -0.01105 -0.01108 -3.10590 D3 -0.69426 0.00055 0.00000 0.01470 0.01432 -0.67994 D4 2.28427 0.00015 0.00000 0.00654 0.00620 2.29047 D5 -2.88250 0.00022 0.00000 0.01237 0.01239 -2.87012 D6 0.09603 -0.00019 0.00000 0.00421 0.00426 0.10029 D7 0.19765 0.00016 0.00000 0.02842 0.02844 0.22609 D8 -1.11386 -0.00002 0.00000 0.00612 0.00659 -1.10728 D9 -3.04667 0.00033 0.00000 0.03189 0.03197 -3.01470 D10 -2.99438 -0.00001 0.00000 0.01286 0.01280 -2.98158 D11 1.97729 -0.00020 0.00000 -0.00944 -0.00906 1.96824 D12 0.04449 0.00015 0.00000 0.01632 0.01633 0.06081 D13 0.21991 0.00005 0.00000 0.02563 0.02537 0.24528 D14 -1.67049 -0.00030 0.00000 0.00991 0.00998 -1.66052 D15 2.22471 0.00047 0.00000 0.03187 0.03162 2.25633 D16 0.33431 0.00012 0.00000 0.01614 0.01623 0.35054 D17 -0.58895 -0.00034 0.00000 -0.02928 -0.02921 -0.61816 D18 1.41108 -0.00142 0.00000 -0.02365 -0.02391 1.38717 D19 -2.98643 -0.00018 0.00000 0.00125 0.00124 -2.98519 D20 2.71653 0.00005 0.00000 -0.02117 -0.02114 2.69540 D21 -1.56662 -0.00103 0.00000 -0.01554 -0.01584 -1.58246 D22 0.31906 0.00021 0.00000 0.00936 0.00931 0.32837 D23 0.55817 0.00068 0.00000 0.03702 0.03719 0.59537 D24 2.71142 0.00045 0.00000 0.03750 0.03754 2.74896 D25 -1.56192 0.00046 0.00000 0.03742 0.03749 -1.52443 D26 -1.42359 0.00043 0.00000 0.00749 0.00758 -1.41601 D27 0.72966 0.00019 0.00000 0.00797 0.00793 0.73758 D28 2.73950 0.00021 0.00000 0.00789 0.00788 2.74737 D29 2.98083 0.00020 0.00000 0.00722 0.00735 2.98817 D30 -1.14911 -0.00004 0.00000 0.00769 0.00769 -1.14142 D31 0.86073 -0.00002 0.00000 0.00761 0.00764 0.86837 D32 -0.94894 0.00010 0.00000 0.03652 0.03700 -0.91194 D33 1.07306 -0.00031 0.00000 0.02667 0.02675 1.09982 D34 3.13050 -0.00014 0.00000 0.01537 0.01598 -3.13671 D35 1.20594 0.00023 0.00000 0.04042 0.04063 1.24657 D36 -3.05524 -0.00018 0.00000 0.03057 0.03038 -3.02486 D37 -0.99780 -0.00001 0.00000 0.01927 0.01961 -0.97819 D38 -3.04124 0.00021 0.00000 0.03172 0.03174 -3.00950 D39 -1.01923 -0.00021 0.00000 0.02187 0.02149 -0.99774 D40 1.03821 -0.00004 0.00000 0.01057 0.01072 1.04893 D41 -0.17481 -0.00008 0.00000 -0.01218 -0.01227 -0.18708 D42 1.97661 -0.00024 0.00000 -0.00912 -0.00923 1.96739 D43 -2.28616 -0.00014 0.00000 -0.01077 -0.01089 -2.29706 D44 -2.33249 0.00000 0.00000 -0.01334 -0.01331 -2.34580 D45 -0.18107 -0.00016 0.00000 -0.01028 -0.01027 -0.19134 D46 1.83934 -0.00006 0.00000 -0.01193 -0.01193 1.82741 D47 1.92842 0.00002 0.00000 -0.01317 -0.01318 1.91525 D48 -2.20334 -0.00014 0.00000 -0.01011 -0.01013 -2.21347 D49 -0.18293 -0.00004 0.00000 -0.01177 -0.01180 -0.19473 D50 -0.19670 -0.00010 0.00000 -0.01977 -0.01978 -0.21648 D51 1.03724 0.00059 0.00000 0.00767 0.00788 1.04512 D52 1.37142 -0.00019 0.00000 0.00191 0.00119 1.37261 D53 3.04366 -0.00029 0.00000 -0.02339 -0.02348 3.02018 D54 -2.35275 -0.00013 0.00000 -0.02215 -0.02206 -2.37481 D55 -1.11881 0.00056 0.00000 0.00529 0.00560 -1.11321 D56 -0.78463 -0.00022 0.00000 -0.00047 -0.00109 -0.78572 D57 0.88760 -0.00032 0.00000 -0.02578 -0.02576 0.86185 D58 1.93036 -0.00007 0.00000 -0.01963 -0.01953 1.91083 D59 -3.11889 0.00062 0.00000 0.00781 0.00813 -3.11076 D60 -2.78471 -0.00017 0.00000 0.00205 0.00144 -2.78327 D61 -1.11247 -0.00026 0.00000 -0.02326 -0.02323 -1.13570 D62 1.15679 -0.00017 0.00000 0.02048 0.02006 1.17685 D63 -0.88711 -0.00029 0.00000 0.01526 0.01527 -0.87184 D64 -1.03780 0.00012 0.00000 0.02947 0.02883 -1.00897 D65 -3.08169 0.00000 0.00000 0.02424 0.02404 -3.05766 D66 -3.07414 0.00052 0.00000 0.03237 0.03201 -3.04213 D67 1.16515 0.00040 0.00000 0.02715 0.02722 1.19237 D68 0.04192 -0.00041 0.00000 -0.01637 -0.01658 0.02535 D69 -3.08129 -0.00024 0.00000 -0.01673 -0.01680 -3.09809 D70 -0.00779 -0.00010 0.00000 -0.00995 -0.00972 -0.01750 D71 -3.10259 0.00000 0.00000 -0.01621 -0.01562 -3.11822 D72 -0.08487 -0.00092 0.00000 -0.03930 -0.03915 -0.12402 D73 2.11815 -0.00148 0.00000 -0.04817 -0.04844 2.06970 D74 -0.68108 -0.00285 0.00000 -0.13757 -0.13636 -0.81744 D75 -2.14905 -0.00025 0.00000 -0.03285 -0.03247 -2.18152 D76 0.05397 -0.00081 0.00000 -0.04172 -0.04177 0.01220 D77 -2.74526 -0.00218 0.00000 -0.13112 -0.12968 -2.87494 D78 1.88752 -0.00060 0.00000 -0.06143 -0.06148 1.82604 D79 -2.19266 -0.00116 0.00000 -0.07030 -0.07077 -2.26343 D80 1.29130 -0.00254 0.00000 -0.15970 -0.15869 1.13261 D81 -2.17012 0.00041 0.00000 0.02828 0.02861 -2.14150 D82 0.94938 0.00021 0.00000 0.02876 0.02893 0.97832 D83 -0.06049 0.00079 0.00000 0.03720 0.03701 -0.02348 D84 3.05901 0.00059 0.00000 0.03768 0.03732 3.09634 D85 2.24808 0.00089 0.00000 0.07937 0.07967 2.32774 D86 -0.91561 0.00069 0.00000 0.07985 0.07998 -0.83563 D87 1.91277 0.00024 0.00000 0.01963 0.01921 1.93198 D88 -1.29072 0.00010 0.00000 0.02762 0.02676 -1.26396 D89 -0.03160 0.00060 0.00000 0.03388 0.03396 0.00235 D90 3.04809 0.00046 0.00000 0.04188 0.04151 3.08960 D91 2.78951 0.00193 0.00000 0.10211 0.10422 2.89372 D92 -0.41399 0.00179 0.00000 0.11011 0.11177 -0.30222 Item Value Threshold Converged? Maximum Force 0.006092 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.182095 0.001800 NO RMS Displacement 0.029242 0.001200 NO Predicted change in Energy=-4.508483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.509564 -1.197080 1.151686 2 6 0 -0.241053 -0.526002 -0.063981 3 6 0 -1.181681 0.412832 -0.540068 4 6 0 -2.638945 0.113086 -0.295089 5 6 0 -2.939228 -0.605745 1.007640 6 6 0 -1.753299 -1.124164 1.721814 7 8 0 1.271961 2.450686 1.270821 8 6 0 -0.874801 1.882445 0.406043 9 6 0 -0.865352 1.665296 1.807511 10 6 0 0.532858 2.371177 0.098052 11 8 0 1.092680 2.667232 -0.947213 12 6 0 0.437962 2.006467 2.343669 13 8 0 0.963852 2.051137 3.446154 14 1 0 -1.676527 2.471866 -0.085758 15 1 0 -1.591328 1.112967 2.340426 16 1 0 -3.231511 1.066098 -0.333198 17 1 0 -2.997125 -0.519575 -1.153995 18 1 0 -3.514604 0.077924 1.692779 19 1 0 -3.619465 -1.481042 0.801691 20 1 0 -0.999726 0.796749 -1.573330 21 1 0 0.749512 -0.614405 -0.536379 22 1 0 0.315590 -1.724518 1.657803 23 1 0 -1.936236 -1.543618 2.725274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414316 0.000000 3 C 2.430141 1.411682 0.000000 4 C 2.888590 2.492334 1.507807 0.000000 5 C 2.504733 2.904286 2.553796 1.517890 0.000000 6 C 1.370124 2.415315 2.793781 2.526470 1.478252 7 O 4.061308 3.596050 3.667769 4.817845 5.210100 8 C 3.189491 2.534398 1.774561 2.595076 3.288597 9 C 2.958020 2.948561 2.679526 3.158467 3.177795 10 C 3.863838 3.003137 2.679917 3.913293 4.663131 11 O 4.680327 3.571510 3.228127 4.568802 5.548883 12 C 3.547019 3.559668 3.671356 4.473845 4.473705 13 O 4.241043 4.518239 4.814283 5.543742 5.314076 14 H 4.044036 3.323893 2.165847 2.556151 3.501660 15 H 2.814184 3.207902 2.992533 3.007192 2.558735 16 H 3.838730 3.398543 2.161332 1.122862 2.162946 17 H 3.458777 2.963799 2.131226 1.125288 2.164127 18 H 3.308879 3.763916 3.246583 2.172472 1.126000 19 H 3.142390 3.615959 3.365987 2.169237 1.127511 20 H 3.411938 2.145550 1.117197 2.188226 3.519952 21 H 2.185028 1.100997 2.187403 3.474061 3.998858 22 H 1.102373 2.170446 3.411851 3.989969 3.502599 23 H 2.152129 3.418937 3.880658 3.515829 2.199059 6 7 8 9 10 6 C 0.000000 7 O 4.704800 0.000000 8 C 3.397456 2.383134 0.000000 9 C 2.928631 2.339440 1.418223 0.000000 10 C 4.481129 1.388519 1.521585 2.318515 0.000000 11 O 5.440402 2.235779 2.513597 3.525091 1.222140 12 C 3.871586 1.429646 2.343742 1.449997 2.277019 13 O 4.520928 2.233079 3.556878 2.485963 3.390865 14 H 4.025498 3.245665 1.109977 2.212019 2.219303 15 H 2.326730 3.336460 2.201669 1.056459 3.335191 16 H 3.347451 4.977070 2.601342 3.246595 4.007453 17 H 3.191067 5.738230 3.564783 4.253073 4.731262 18 H 2.132616 5.359035 3.446817 3.090542 4.917734 19 H 2.111057 6.293220 4.359216 4.300727 5.707581 20 H 3.887897 3.998158 2.261030 3.493209 2.760644 21 H 3.409304 3.596347 3.124231 3.646730 3.059925 22 H 2.155185 4.300783 3.999265 3.592753 4.388023 23 H 1.102878 5.325639 4.271228 3.505169 5.322062 11 12 13 14 15 11 O 0.000000 12 C 3.419820 0.000000 13 O 4.438224 1.222304 0.000000 14 H 2.906678 3.254193 4.429787 0.000000 15 H 4.519757 2.217289 2.937982 2.782128 0.000000 16 H 4.651802 4.638420 5.731917 2.110778 3.136984 17 H 5.188930 5.514922 6.592364 3.440033 4.105173 18 H 5.907718 4.445865 5.198505 3.503238 2.278103 19 H 6.516989 5.568045 6.362096 4.493112 3.634547 20 H 2.875568 4.344335 5.533926 2.340287 3.970828 21 H 3.325010 3.906497 4.797043 3.951429 4.091376 22 H 5.165022 3.795476 4.227767 4.961670 3.486206 23 H 6.355529 4.287837 4.674660 4.908509 2.706384 16 17 18 19 20 16 H 0.000000 17 H 1.800833 0.000000 18 H 2.271831 2.954474 0.000000 19 H 2.815387 2.266371 1.798724 0.000000 20 H 2.567360 2.428610 4.184350 4.206196 0.000000 21 H 4.325958 3.798385 4.861188 4.650747 2.475168 22 H 4.932905 4.509122 4.233250 4.034460 4.304308 23 H 4.224051 4.150046 2.487305 2.556823 4.983208 21 22 23 21 H 0.000000 22 H 2.497014 0.000000 23 H 4.326090 2.498587 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399911 0.759101 1.432379 2 6 0 -0.927724 -0.572704 1.372163 3 6 0 -1.009223 -1.264064 0.144064 4 6 0 -2.205968 -0.980467 -0.728206 5 6 0 -2.720583 0.446450 -0.672797 6 6 0 -2.138723 1.278176 0.401866 7 8 0 2.404764 0.075865 0.186642 8 6 0 0.369533 -0.671200 -0.802831 9 6 0 0.436101 0.742967 -0.886821 10 6 0 1.653139 -1.059802 -0.084106 11 8 0 2.095498 -2.136024 0.289647 12 6 0 1.670732 1.208234 -0.285403 13 8 0 2.237565 2.280000 -0.130338 14 1 0 0.140764 -1.296428 -1.690977 15 1 0 -0.378176 1.375763 -1.116233 16 1 0 -1.966851 -1.243052 -1.793425 17 1 0 -3.026494 -1.679037 -0.404153 18 1 0 -2.547670 0.949532 -1.665211 19 1 0 -3.838050 0.433698 -0.523178 20 1 0 -0.769935 -2.354475 0.187350 21 1 0 -0.363119 -0.997082 2.216745 22 1 0 -1.109460 1.384583 2.292400 23 1 0 -2.407862 2.347610 0.387231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3008973 0.7170289 0.5688938 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 459.7271669264 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) = -0.286492659969E-01 A.U. after 14 cycles Convg = 0.5716D-08 -V/T = 0.9994 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 -0.005259150 -0.001066913 -0.000354433 2 6 -0.001989791 0.000246693 0.002536289 3 6 0.003827069 -0.001876798 -0.000966659 4 6 -0.000942541 -0.000538949 -0.001442189 5 6 0.000387631 0.000171753 0.001675485 6 6 0.009158276 -0.001847168 -0.004385610 7 8 0.000782672 0.000044900 0.000069811 8 6 0.004544156 0.002897523 -0.000879936 9 6 0.007117351 -0.001338749 -0.014715076 10 6 -0.000447204 -0.000415627 -0.001853427 11 8 -0.000119209 0.000872012 0.000147793 12 6 0.003117658 0.001985536 0.000362033 13 8 0.000417008 -0.001174835 -0.000169047 14 1 -0.001587527 0.001779314 0.001835843 15 1 -0.019065856 0.000052961 0.017611804 16 1 -0.000508945 -0.000077010 -0.000362883 17 1 0.000169802 -0.000313613 0.000039309 18 1 0.000461510 0.000167216 0.000490593 19 1 -0.000127566 0.000008375 -0.000078915 20 1 0.000610685 0.000299043 0.000306043 21 1 -0.000269350 -0.000153810 0.000020895 22 1 -0.000575737 -0.000258463 0.000053658 23 1 0.000299057 0.000536609 0.000058620 ------------------------------------------------------------------- Cartesian Forces: Max 0.019065856 RMS 0.004128114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017579638 RMS 0.001855953 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 --- -0.04576 -0.01487 0.00372 0.00552 0.00714 Eigenvalues --- 0.01003 0.01090 0.01121 0.01277 0.01495 Eigenvalues --- 0.01659 0.01834 0.02033 0.02508 0.02623 Eigenvalues --- 0.03031 0.03137 0.03387 0.03507 0.03710 Eigenvalues --- 0.04043 0.04333 0.04426 0.04689 0.05073 Eigenvalues --- 0.05754 0.06678 0.07452 0.07916 0.08480 Eigenvalues --- 0.09754 0.10179 0.10452 0.11321 0.11857 Eigenvalues --- 0.13141 0.14622 0.15971 0.16301 0.21089 Eigenvalues --- 0.26277 0.32641 0.32836 0.34986 0.36071 Eigenvalues --- 0.37334 0.37773 0.39965 0.40152 0.40799 Eigenvalues --- 0.40870 0.41004 0.41565 0.41929 0.43771 Eigenvalues --- 0.46054 0.47070 0.49057 0.54420 0.63925 Eigenvalues --- 0.70880 1.19659 1.20703 Eigenvectors required to have negative eigenvalues: R8 D17 D23 R16 D25 1 -0.67709 -0.19004 0.18245 -0.16056 0.15359 D24 D80 A36 D85 D7 1 0.15349 0.13905 0.12902 -0.12454 0.12370 RFO step: Lambda0=1.413787710D-07 Lambda=-2.25123914D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.495 Iteration 1 RMS(Cart)= 0.03880758 RMS(Int)= 0.00158563 Iteration 2 RMS(Cart)= 0.00147428 RMS(Int)= 0.00105026 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00105026 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67267 -0.00064 0.00000 -0.00824 -0.00826 2.66441 R2 2.58916 -0.00789 0.00000 -0.02146 -0.02091 2.56825 R3 5.31804 0.00284 0.00000 0.16987 0.17087 5.48890 R4 2.08318 -0.00028 0.00000 0.00071 0.00071 2.08390 R5 2.66769 -0.00115 0.00000 -0.00147 -0.00158 2.66611 R6 2.08058 -0.00024 0.00000 0.00027 0.00027 2.08085 R7 2.84934 0.00113 0.00000 0.00140 0.00118 2.85053 R8 3.35343 0.00122 0.00000 0.00676 0.00592 3.35936 R9 2.11120 -0.00008 0.00000 -0.00017 -0.00017 2.11103 R10 2.86840 0.00170 0.00000 0.00812 0.00773 2.87612 R11 2.12190 0.00022 0.00000 -0.00020 -0.00020 2.12170 R12 2.12649 0.00009 0.00000 -0.00001 -0.00001 2.12648 R13 2.79349 -0.00018 0.00000 0.00638 0.00624 2.79973 R14 2.12783 0.00016 0.00000 -0.00056 -0.00056 2.12727 R15 2.13069 0.00008 0.00000 0.00004 0.00004 2.13072 R16 5.53431 0.00121 0.00000 -0.04772 -0.05435 5.47996 R17 4.39688 -0.00034 0.00000 0.10479 0.11084 4.50772 R18 2.08414 -0.00020 0.00000 0.00044 0.00044 2.08458 R19 2.62392 0.00067 0.00000 0.00339 0.00299 2.62691 R20 2.70164 0.00076 0.00000 -0.00068 -0.00086 2.70077 R21 2.68005 -0.00069 0.00000 -0.00696 -0.00656 2.67349 R22 2.87538 0.00007 0.00000 -0.00734 -0.00742 2.86796 R23 2.09755 0.00128 0.00000 0.00500 0.00500 2.10255 R24 2.74010 0.00372 0.00000 0.01481 0.01508 2.75518 R25 1.99642 0.01758 0.00000 0.10940 0.11291 2.10933 R26 2.30951 0.00003 0.00000 -0.00071 -0.00071 2.30880 R27 2.30982 -0.00002 0.00000 0.00047 0.00047 2.31029 A1 2.09990 0.00099 0.00000 0.00409 0.00403 2.10392 A2 1.61738 0.00185 0.00000 0.01675 0.01636 1.63374 A3 2.07093 0.00010 0.00000 0.00235 0.00222 2.07315 A4 2.11051 -0.00108 0.00000 -0.00643 -0.00622 2.10429 A5 2.07892 -0.00038 0.00000 -0.00110 -0.00188 2.07704 A6 2.07024 0.00124 0.00000 0.00684 0.00654 2.07678 A7 2.09614 -0.00054 0.00000 -0.00349 -0.00346 2.09268 A8 2.10387 -0.00068 0.00000 -0.00303 -0.00276 2.10111 A9 2.04539 -0.00169 0.00000 -0.00702 -0.00657 2.03882 A10 1.82940 -0.00055 0.00000 -0.01704 -0.01715 1.81224 A11 2.01743 0.00101 0.00000 0.00102 0.00094 2.01836 A12 1.81847 0.00184 0.00000 0.01685 0.01617 1.83464 A13 1.95626 0.00050 0.00000 0.00864 0.00843 1.96469 A14 1.75213 -0.00095 0.00000 -0.00229 -0.00183 1.75030 A15 2.00952 -0.00105 0.00000 -0.00413 -0.00427 2.00526 A16 1.91325 0.00039 0.00000 0.00381 0.00387 1.91712 A17 1.87066 0.00040 0.00000 -0.00111 -0.00109 1.86956 A18 1.90357 0.00065 0.00000 0.00190 0.00180 1.90537 A19 1.90272 -0.00014 0.00000 -0.00098 -0.00079 1.90192 A20 1.85802 -0.00021 0.00000 0.00075 0.00074 1.85876 A21 2.00646 0.00019 0.00000 0.00116 0.00125 2.00771 A22 1.91322 0.00066 0.00000 0.00521 0.00510 1.91833 A23 1.90734 -0.00061 0.00000 -0.00632 -0.00625 1.90108 A24 1.90594 -0.00035 0.00000 -0.00296 -0.00300 1.90295 A25 1.87549 -0.00006 0.00000 0.00134 0.00131 1.87680 A26 1.84856 0.00015 0.00000 0.00149 0.00151 1.85007 A27 2.14823 0.00028 0.00000 -0.00396 -0.00398 2.14425 A28 1.35681 -0.00045 0.00000 -0.00553 -0.00532 1.35149 A29 2.10474 -0.00031 0.00000 0.00195 0.00214 2.10689 A30 1.49407 0.00029 0.00000 0.01043 0.01030 1.50437 A31 1.41730 -0.00108 0.00000 -0.01001 -0.00842 1.40888 A32 2.02626 -0.00001 0.00000 0.00196 0.00182 2.02808 A33 1.96700 0.00075 0.00000 -0.00606 -0.00639 1.96061 A34 1.70654 -0.00222 0.00000 -0.03539 -0.03494 1.67160 A35 1.88127 0.00005 0.00000 0.00091 0.00065 1.88192 A36 1.98363 -0.00159 0.00000 -0.01118 -0.01203 1.97160 A37 1.89449 -0.00088 0.00000 -0.02753 -0.02701 1.86748 A38 1.64951 0.00227 0.00000 0.03635 0.03664 1.68615 A39 1.81629 0.00173 0.00000 0.01787 0.01813 1.83442 A40 2.12229 -0.00142 0.00000 -0.02789 -0.02778 2.09450 A41 1.99102 -0.00037 0.00000 0.00871 0.00871 1.99973 A42 1.68595 0.00128 0.00000 0.01724 0.01848 1.70443 A43 2.10302 -0.00215 0.00000 -0.06174 -0.06156 2.04146 A44 1.91278 -0.00149 0.00000 -0.01533 -0.01626 1.89652 A45 2.18211 0.00214 0.00000 0.04303 0.03992 2.22204 A46 2.15814 -0.00015 0.00000 -0.00996 -0.00874 2.14940 A47 1.91758 -0.00033 0.00000 -0.00733 -0.00739 1.91018 A48 2.05407 -0.00002 0.00000 0.00046 0.00049 2.05456 A49 2.31135 0.00035 0.00000 0.00690 0.00693 2.31828 A50 1.89650 0.00004 0.00000 0.00449 0.00496 1.90146 A51 1.99821 -0.00010 0.00000 -0.00045 -0.00068 1.99753 A52 2.38742 0.00006 0.00000 -0.00380 -0.00405 2.38337 A53 1.95739 -0.00570 0.00000 -0.11306 -0.11031 1.84707 A54 4.33330 0.00237 0.00000 0.09287 0.08931 4.42260 D1 0.20688 0.00009 0.00000 -0.00499 -0.00486 0.20202 D2 -3.10590 0.00021 0.00000 -0.00315 -0.00295 -3.10885 D3 -0.67994 0.00090 0.00000 0.00665 0.00533 -0.67460 D4 2.29047 0.00102 0.00000 0.00850 0.00725 2.29772 D5 -2.87012 0.00002 0.00000 -0.00485 -0.00507 -2.87519 D6 0.10029 0.00014 0.00000 -0.00300 -0.00316 0.09713 D7 0.22609 0.00041 0.00000 0.00963 0.00926 0.23534 D8 -1.10728 0.00047 0.00000 -0.00096 -0.00132 -1.10859 D9 -3.01470 -0.00016 0.00000 0.00917 0.00911 -3.00559 D10 -2.98158 0.00053 0.00000 0.00982 0.00979 -2.97179 D11 1.96824 0.00059 0.00000 -0.00077 -0.00078 1.96745 D12 0.06081 -0.00004 0.00000 0.00936 0.00964 0.07046 D13 0.24528 -0.00047 0.00000 -0.00826 -0.00883 0.23645 D14 -1.66052 0.00077 0.00000 0.00455 0.00479 -1.65573 D15 2.25633 -0.00080 0.00000 -0.00563 -0.00603 2.25030 D16 0.35054 0.00043 0.00000 0.00718 0.00759 0.35813 D17 -0.61816 0.00012 0.00000 -0.00149 -0.00162 -0.61978 D18 1.38717 0.00112 0.00000 0.00400 0.00328 1.39044 D19 -2.98519 0.00011 0.00000 -0.00852 -0.00872 -2.99391 D20 2.69540 -0.00002 0.00000 -0.00330 -0.00347 2.69192 D21 -1.58246 0.00098 0.00000 0.00219 0.00142 -1.58104 D22 0.32837 -0.00003 0.00000 -0.01034 -0.01058 0.31779 D23 0.59537 -0.00070 0.00000 0.00159 0.00166 0.59702 D24 2.74896 -0.00030 0.00000 0.00411 0.00397 2.75294 D25 -1.52443 -0.00014 0.00000 0.00634 0.00623 -1.51821 D26 -1.41601 -0.00040 0.00000 0.01478 0.01531 -1.40070 D27 0.73758 0.00000 0.00000 0.01730 0.01763 0.75521 D28 2.74737 0.00017 0.00000 0.01954 0.01988 2.76726 D29 2.98817 -0.00043 0.00000 0.00547 0.00563 2.99381 D30 -1.14142 -0.00003 0.00000 0.00799 0.00795 -1.13347 D31 0.86837 0.00013 0.00000 0.01022 0.01020 0.87858 D32 -0.91194 0.00046 0.00000 -0.00217 -0.00225 -0.91419 D33 1.09982 0.00111 0.00000 -0.00424 -0.00372 1.09609 D34 -3.13671 0.00143 0.00000 0.01322 0.01337 -3.12334 D35 1.24657 -0.00084 0.00000 -0.01015 -0.01026 1.23631 D36 -3.02486 -0.00019 0.00000 -0.01222 -0.01174 -3.03659 D37 -0.97819 0.00013 0.00000 0.00524 0.00535 -0.97284 D38 -3.00950 -0.00005 0.00000 0.00389 0.00360 -3.00589 D39 -0.99774 0.00061 0.00000 0.00181 0.00213 -0.99561 D40 1.04893 0.00092 0.00000 0.01927 0.01922 1.06815 D41 -0.18708 -0.00023 0.00000 -0.00220 -0.00221 -0.18929 D42 1.96739 -0.00003 0.00000 -0.00113 -0.00120 1.96619 D43 -2.29706 0.00017 0.00000 0.00002 -0.00007 -2.29713 D44 -2.34580 -0.00050 0.00000 -0.00574 -0.00564 -2.35145 D45 -0.19134 -0.00030 0.00000 -0.00467 -0.00463 -0.19597 D46 1.82741 -0.00009 0.00000 -0.00353 -0.00351 1.82390 D47 1.91525 -0.00053 0.00000 -0.00715 -0.00707 1.90817 D48 -2.21347 -0.00033 0.00000 -0.00608 -0.00606 -2.21953 D49 -0.19473 -0.00012 0.00000 -0.00493 -0.00494 -0.19967 D50 -0.21648 -0.00008 0.00000 -0.00492 -0.00463 -0.22111 D51 1.04512 -0.00051 0.00000 -0.00316 -0.00278 1.04234 D52 1.37261 0.00348 0.00000 0.04017 0.03897 1.41159 D53 3.02018 0.00048 0.00000 -0.00449 -0.00453 3.01565 D54 -2.37481 -0.00082 0.00000 -0.01032 -0.00992 -2.38473 D55 -1.11321 -0.00125 0.00000 -0.00856 -0.00806 -1.12128 D56 -0.78572 0.00274 0.00000 0.03477 0.03369 -0.75203 D57 0.86185 -0.00026 0.00000 -0.00989 -0.00981 0.85203 D58 1.91083 -0.00078 0.00000 -0.01127 -0.01087 1.89996 D59 -3.11076 -0.00121 0.00000 -0.00952 -0.00901 -3.11977 D60 -2.78327 0.00278 0.00000 0.03381 0.03274 -2.75053 D61 -1.13570 -0.00022 0.00000 -0.01085 -0.01076 -1.14646 D62 1.17685 -0.00062 0.00000 -0.00387 -0.00393 1.17291 D63 -0.87184 0.00124 0.00000 0.02954 0.02872 -0.84312 D64 -1.00897 -0.00093 0.00000 0.00228 0.00226 -1.00671 D65 -3.05766 0.00093 0.00000 0.03568 0.03492 -3.02274 D66 -3.04213 -0.00113 0.00000 -0.00359 -0.00331 -3.04544 D67 1.19237 0.00073 0.00000 0.02981 0.02934 1.22171 D68 0.02535 -0.00020 0.00000 -0.01772 -0.01733 0.00802 D69 -3.09809 -0.00025 0.00000 -0.01924 -0.01884 -3.11694 D70 -0.01750 0.00015 0.00000 -0.00127 -0.00129 -0.01880 D71 -3.11822 0.00000 0.00000 -0.00568 -0.00589 -3.12410 D72 -0.12402 0.00150 0.00000 0.00959 0.00942 -0.11459 D73 2.06970 -0.00087 0.00000 -0.05752 -0.05683 2.01287 D74 -0.81744 -0.00279 0.00000 -0.12798 -0.12756 -0.94500 D75 -2.18152 0.00229 0.00000 0.03736 0.03691 -2.14461 D76 0.01220 -0.00008 0.00000 -0.02975 -0.02934 -0.01714 D77 -2.87494 -0.00199 0.00000 -0.10021 -0.10007 -2.97501 D78 1.82604 0.00228 0.00000 0.03025 0.02978 1.85582 D79 -2.26343 -0.00009 0.00000 -0.03686 -0.03648 -2.29990 D80 1.13261 -0.00201 0.00000 -0.10732 -0.10720 1.02541 D81 -2.14150 0.00151 0.00000 0.04660 0.04708 -2.09442 D82 0.97832 0.00156 0.00000 0.04830 0.04878 1.02709 D83 -0.02348 0.00016 0.00000 0.02961 0.02935 0.00587 D84 3.09634 0.00021 0.00000 0.03131 0.03104 3.12738 D85 2.32774 -0.00054 0.00000 0.01446 0.01459 2.34234 D86 -0.83563 -0.00049 0.00000 0.01616 0.01629 -0.81934 D87 1.93198 -0.00079 0.00000 -0.00529 -0.00237 1.92961 D88 -1.26396 -0.00060 0.00000 0.00079 0.00393 -1.26003 D89 0.00235 -0.00003 0.00000 0.02098 0.02054 0.02289 D90 3.08960 0.00015 0.00000 0.02705 0.02684 3.11643 D91 2.89372 0.00226 0.00000 0.09962 0.09633 2.99005 D92 -0.30222 0.00244 0.00000 0.10570 0.10263 -0.19959 Item Value Threshold Converged? Maximum Force 0.017580 0.000450 NO RMS Force 0.001856 0.000300 NO Maximum Displacement 0.237841 0.001800 NO RMS Displacement 0.039054 0.001200 NO Predicted change in Energy=-7.388286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503197 -1.157197 1.168772 2 6 0 -0.238137 -0.492790 -0.046239 3 6 0 -1.185034 0.427579 -0.543019 4 6 0 -2.639015 0.101023 -0.309201 5 6 0 -2.932541 -0.611545 1.003243 6 6 0 -1.738695 -1.099958 1.732071 7 8 0 1.288211 2.369931 1.245242 8 6 0 -0.882761 1.901326 0.404028 9 6 0 -0.885460 1.670718 1.799856 10 6 0 0.529093 2.354642 0.080816 11 8 0 1.081981 2.669656 -0.962157 12 6 0 0.450118 1.938700 2.319587 13 8 0 0.996184 1.925277 3.413329 14 1 0 -1.684354 2.518132 -0.059576 15 1 0 -1.690240 1.188211 2.404373 16 1 0 -3.254001 1.038703 -0.365176 17 1 0 -2.973263 -0.551802 -1.162643 18 1 0 -3.526064 0.063059 1.681364 19 1 0 -3.592076 -1.502309 0.796169 20 1 0 -0.992107 0.810339 -1.574623 21 1 0 0.757879 -0.571675 -0.509098 22 1 0 0.324813 -1.671840 1.684136 23 1 0 -1.917367 -1.508368 2.741097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409944 0.000000 3 C 2.430359 1.410845 0.000000 4 C 2.886042 2.487162 1.508433 0.000000 5 C 2.495365 2.894015 2.554307 1.521978 0.000000 6 C 1.359058 2.404727 2.795701 2.533717 1.481555 7 O 3.956718 3.491824 3.617672 4.794511 5.173249 8 C 3.175447 2.519935 1.777694 2.614233 3.297753 9 C 2.922583 2.916823 2.669120 3.160224 3.167626 10 C 3.818676 2.951721 2.653484 3.907406 4.651027 11 O 4.658160 3.547209 3.215889 4.568374 5.544859 12 C 3.437697 3.461643 3.626531 4.453125 4.436090 13 O 4.097294 4.397636 4.759569 5.513601 5.261070 14 H 4.051174 3.340266 2.203055 2.610768 3.533049 15 H 2.904603 3.307547 3.085598 3.073375 2.597230 16 H 3.839517 3.397444 2.164653 1.122757 2.167769 17 H 3.450105 2.954785 2.130935 1.125285 2.167092 18 H 3.299924 3.755534 3.249796 2.179597 1.125704 19 H 3.130353 3.602455 3.363294 2.168142 1.127531 20 H 3.411223 2.145361 1.117109 2.194705 3.525965 21 H 2.179081 1.101140 2.185079 3.468626 3.988478 22 H 1.102750 2.168241 3.412832 3.987570 3.492591 23 H 2.143689 3.408878 3.881961 3.523525 2.203408 6 7 8 9 10 6 C 0.000000 7 O 4.630259 0.000000 8 C 3.391759 2.374942 0.000000 9 C 2.899871 2.349753 1.414752 0.000000 10 C 4.450143 1.390101 1.517661 2.328908 0.000000 11 O 5.424488 2.237180 2.513365 3.535168 1.221765 12 C 3.790715 1.429188 2.333952 1.457979 2.278452 13 O 4.411150 2.232397 3.547802 2.491722 3.392370 14 H 4.037763 3.249716 1.112623 2.194044 2.223912 15 H 2.385384 3.407523 2.271989 1.116210 3.418321 16 H 3.356853 4.999730 2.637910 3.270595 4.030187 17 H 3.194370 5.700403 3.583642 4.251460 4.718062 18 H 2.133042 5.356221 3.463793 3.093767 4.925181 19 H 2.114904 6.246047 4.367939 4.289669 5.689626 20 H 3.891125 3.947634 2.262138 3.484068 2.727526 21 H 3.396292 3.465835 3.105034 3.613884 2.993940 22 H 2.141825 4.178119 3.983017 3.556802 4.338770 23 H 1.103112 5.249239 4.261257 3.472370 5.290095 11 12 13 14 15 11 O 0.000000 12 C 3.421022 0.000000 13 O 4.439182 1.222554 0.000000 14 H 2.913798 3.248404 4.426943 0.000000 15 H 4.605802 2.269703 2.962791 2.799959 0.000000 16 H 4.670882 4.662450 5.755622 2.178508 3.184039 17 H 5.182952 5.481611 6.544612 3.507498 4.171019 18 H 5.917485 4.442452 5.188283 3.528478 2.271335 19 H 6.507212 5.522742 6.296824 4.531628 3.666361 20 H 2.852020 4.303264 5.484163 2.385609 4.057411 21 H 3.288850 3.794491 4.655855 3.964023 4.192708 22 H 5.140502 3.668173 4.047232 4.963179 3.571984 23 H 6.337670 4.202967 4.553086 4.910272 2.726996 16 17 18 19 20 16 H 0.000000 17 H 1.801242 0.000000 18 H 2.283467 2.961759 0.000000 19 H 2.814206 2.263479 1.799529 0.000000 20 H 2.575088 2.439290 4.192948 4.210562 0.000000 21 H 4.325414 3.787999 4.853161 4.635936 2.471387 22 H 4.935041 4.498438 4.223640 4.019856 4.302906 23 H 4.233567 4.155613 2.486025 2.566599 4.985774 21 22 23 21 H 0.000000 22 H 2.491623 0.000000 23 H 4.312551 2.484202 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337878 0.796804 1.397895 2 6 0 -0.860491 -0.529531 1.368227 3 6 0 -0.978445 -1.272180 0.174476 4 6 0 -2.211945 -1.029164 -0.659065 5 6 0 -2.729287 0.401998 -0.635564 6 6 0 -2.107193 1.276802 0.385574 7 8 0 2.367741 0.102621 0.197015 8 6 0 0.375569 -0.693649 -0.821589 9 6 0 0.407597 0.715364 -0.944790 10 6 0 1.653240 -1.055529 -0.086813 11 8 0 2.121778 -2.119045 0.290170 12 6 0 1.619605 1.212242 -0.304592 13 8 0 2.152038 2.299624 -0.135022 14 1 0 0.158852 -1.325223 -1.711576 15 1 0 -0.416191 1.382971 -1.293502 16 1 0 -2.019611 -1.334245 -1.722323 17 1 0 -3.014926 -1.714871 -0.270103 18 1 0 -2.600621 0.872882 -1.649922 19 1 0 -3.839389 0.386360 -0.438702 20 1 0 -0.720105 -2.356240 0.251984 21 1 0 -0.263875 -0.917131 2.208659 22 1 0 -1.025288 1.455242 2.225425 23 1 0 -2.375944 2.345712 0.340206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3005209 0.7334193 0.5770785 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 460.7382094826 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) = -0.313407219227E-01 A.U. after 14 cycles Convg = 0.6956D-08 -V/T = 0.9993 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 0.006246529 -0.004117455 -0.001750412 2 6 0.001215551 -0.000107639 -0.003507785 3 6 0.002009649 -0.001917935 -0.001029654 4 6 -0.000021435 0.000080097 0.001153602 5 6 0.000970921 0.000717045 0.000869127 6 6 -0.005060483 0.001738963 0.000236948 7 8 -0.000251027 -0.000272902 0.000528169 8 6 -0.005155514 0.003012623 -0.001036410 9 6 -0.011476134 -0.015612313 0.010780010 10 6 0.000399924 -0.000648366 0.001140794 11 8 -0.000230948 0.000640435 0.000265604 12 6 -0.001735108 0.000086444 0.001195378 13 8 -0.000119759 -0.000966865 -0.000722716 14 1 -0.000273120 -0.001560348 -0.000142734 15 1 0.012743131 0.018092869 -0.008337641 16 1 0.000196052 -0.000083805 -0.000037011 17 1 0.000176065 -0.000200674 0.000212330 18 1 0.000491903 0.000363708 -0.000206031 19 1 0.000060571 0.000077641 0.000292009 20 1 -0.000245620 0.000280685 0.000503944 21 1 -0.000062898 -0.000000843 -0.000146011 22 1 0.000471357 -0.000153455 -0.000193128 23 1 -0.000349604 0.000552088 -0.000068381 ------------------------------------------------------------------- Cartesian Forces: Max 0.018092869 RMS 0.004195536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019384272 RMS 0.001811296 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04581 -0.00667 0.00388 0.00557 0.00709 Eigenvalues --- 0.00994 0.01093 0.01129 0.01278 0.01476 Eigenvalues --- 0.01655 0.01837 0.02010 0.02486 0.02622 Eigenvalues --- 0.03024 0.03112 0.03362 0.03513 0.03746 Eigenvalues --- 0.04046 0.04380 0.04457 0.04921 0.05052 Eigenvalues --- 0.05754 0.06650 0.07614 0.07916 0.08480 Eigenvalues --- 0.09763 0.10201 0.10824 0.11339 0.11933 Eigenvalues --- 0.13154 0.14660 0.16149 0.16313 0.25280 Eigenvalues --- 0.26547 0.32700 0.32811 0.35160 0.36069 Eigenvalues --- 0.37339 0.37857 0.39965 0.40151 0.40796 Eigenvalues --- 0.40868 0.41026 0.41558 0.41913 0.43789 Eigenvalues --- 0.46046 0.47224 0.49009 0.54492 0.63869 Eigenvalues --- 0.70940 1.19661 1.20708 Eigenvectors required to have negative eigenvalues: R8 D17 D23 D80 R16 1 -0.67713 -0.18918 0.17985 0.15641 -0.15551 D24 D25 A36 D85 D81 1 0.15103 0.15091 0.12936 -0.12786 -0.12301 RFO step: Lambda0=5.424271421D-05 Lambda=-1.23419089D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.02548432 RMS(Int)= 0.00103622 Iteration 2 RMS(Cart)= 0.00099115 RMS(Int)= 0.00049574 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00049573 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66441 0.00133 0.00000 -0.00739 -0.00749 2.65692 R2 2.56825 0.00584 0.00000 0.01295 0.01366 2.58191 R3 5.48890 0.00339 0.00000 0.20243 0.20050 5.68940 R4 2.08390 0.00034 0.00000 -0.00088 -0.00088 2.08302 R5 2.66611 0.00039 0.00000 0.01305 0.01368 2.67980 R6 2.08085 0.00000 0.00000 -0.00040 -0.00040 2.08045 R7 2.85053 -0.00042 0.00000 -0.00162 -0.00195 2.84857 R8 3.35936 0.00065 0.00000 -0.02559 -0.02508 3.33428 R9 2.11103 -0.00041 0.00000 0.00008 0.00008 2.11111 R10 2.87612 -0.00104 0.00000 -0.00360 -0.00388 2.87224 R11 2.12170 -0.00018 0.00000 -0.00035 -0.00035 2.12135 R12 2.12648 -0.00010 0.00000 -0.00022 -0.00022 2.12626 R13 2.79973 -0.00201 0.00000 -0.00104 -0.00091 2.79882 R14 2.12727 -0.00017 0.00000 0.00010 0.00010 2.12737 R15 2.13072 -0.00015 0.00000 0.00003 0.00003 2.13076 R16 5.47996 -0.00477 0.00000 -0.05758 -0.05641 5.42355 R17 4.50772 0.00342 0.00000 0.15818 0.15763 4.66535 R18 2.08458 -0.00021 0.00000 -0.00053 -0.00053 2.08405 R19 2.62691 0.00019 0.00000 -0.00022 -0.00036 2.62655 R20 2.70077 -0.00055 0.00000 -0.00246 -0.00254 2.69823 R21 2.67349 0.00133 0.00000 0.01138 0.01195 2.68545 R22 2.86796 -0.00010 0.00000 -0.00008 -0.00008 2.86788 R23 2.10255 -0.00061 0.00000 -0.00042 -0.00042 2.10214 R24 2.75518 -0.00193 0.00000 -0.00130 -0.00121 2.75398 R25 2.10933 -0.01938 0.00000 -0.06667 -0.06548 2.04385 R26 2.30880 -0.00017 0.00000 -0.00011 -0.00011 2.30869 R27 2.31029 -0.00069 0.00000 -0.00006 -0.00006 2.31023 A1 2.10392 -0.00079 0.00000 -0.00980 -0.01044 2.09348 A2 1.63374 -0.00130 0.00000 -0.01064 -0.01114 1.62259 A3 2.07315 -0.00004 0.00000 0.00494 0.00515 2.07830 A4 2.10429 0.00082 0.00000 0.00399 0.00431 2.10860 A5 2.07704 0.00061 0.00000 0.00263 0.00248 2.07952 A6 2.07678 -0.00129 0.00000 -0.00277 -0.00261 2.07417 A7 2.09268 0.00057 0.00000 0.00325 0.00311 2.09579 A8 2.10111 0.00067 0.00000 -0.00113 -0.00115 2.09996 A9 2.03882 0.00136 0.00000 -0.00186 -0.00188 2.03693 A10 1.81224 0.00145 0.00000 0.02489 0.02564 1.83788 A11 2.01836 -0.00117 0.00000 -0.00800 -0.00833 2.01003 A12 1.83464 -0.00333 0.00000 -0.00624 -0.00687 1.82777 A13 1.96469 0.00029 0.00000 -0.00223 -0.00213 1.96256 A14 1.75030 0.00116 0.00000 -0.00313 -0.00313 1.74717 A15 2.00526 0.00042 0.00000 -0.00637 -0.00676 1.99849 A16 1.91712 -0.00014 0.00000 0.00018 0.00021 1.91733 A17 1.86956 -0.00018 0.00000 0.00283 0.00304 1.87261 A18 1.90537 -0.00043 0.00000 0.00281 0.00297 1.90834 A19 1.90192 0.00017 0.00000 0.00125 0.00132 1.90324 A20 1.85876 0.00016 0.00000 -0.00031 -0.00037 1.85839 A21 2.00771 0.00025 0.00000 -0.00291 -0.00277 2.00494 A22 1.91833 -0.00016 0.00000 -0.00049 -0.00062 1.91771 A23 1.90108 0.00001 0.00000 0.00163 0.00167 1.90275 A24 1.90295 -0.00017 0.00000 0.00329 0.00334 1.90629 A25 1.87680 -0.00008 0.00000 -0.00157 -0.00171 1.87509 A26 1.85007 0.00015 0.00000 0.00026 0.00029 1.85036 A27 2.14425 0.00008 0.00000 0.00560 0.00565 2.14989 A28 1.35149 0.00201 0.00000 0.02259 0.02379 1.37527 A29 2.10689 0.00021 0.00000 -0.00278 -0.00264 2.10424 A30 1.50437 -0.00106 0.00000 -0.00181 -0.00261 1.50175 A31 1.40888 0.00003 0.00000 -0.00599 -0.00517 1.40371 A32 2.02808 -0.00026 0.00000 -0.00292 -0.00311 2.02497 A33 1.96061 -0.00131 0.00000 -0.01969 -0.02012 1.94049 A34 1.67160 0.00118 0.00000 -0.02045 -0.01998 1.65162 A35 1.88192 0.00017 0.00000 0.00142 0.00140 1.88332 A36 1.97160 0.00081 0.00000 -0.00741 -0.00708 1.96452 A37 1.86748 -0.00059 0.00000 -0.02160 -0.02195 1.84553 A38 1.68615 0.00013 0.00000 0.02849 0.02859 1.71475 A39 1.83442 -0.00095 0.00000 -0.00513 -0.00519 1.82923 A40 2.09450 -0.00014 0.00000 -0.01339 -0.01364 2.08086 A41 1.99973 0.00085 0.00000 0.01827 0.01829 2.01802 A42 1.70443 -0.00043 0.00000 0.00326 0.00251 1.70695 A43 2.04146 -0.00014 0.00000 -0.02834 -0.02853 2.01293 A44 1.89652 0.00069 0.00000 0.00101 0.00069 1.89721 A45 2.22204 0.00079 0.00000 0.02509 0.02338 2.24541 A46 2.14940 -0.00133 0.00000 -0.01077 -0.01258 2.13683 A47 1.91018 0.00005 0.00000 0.00266 0.00271 1.91290 A48 2.05456 -0.00007 0.00000 -0.00136 -0.00142 2.05314 A49 2.31828 0.00002 0.00000 -0.00111 -0.00116 2.31712 A50 1.90146 0.00004 0.00000 -0.00015 0.00003 1.90150 A51 1.99753 0.00005 0.00000 0.00112 0.00098 1.99851 A52 2.38337 -0.00009 0.00000 -0.00039 -0.00053 2.38284 A53 1.84707 0.00151 0.00000 -0.07432 -0.07493 1.77214 A54 4.42260 -0.00075 0.00000 0.05132 0.05074 4.47335 D1 0.20202 -0.00036 0.00000 -0.00842 -0.00862 0.19340 D2 -3.10885 -0.00065 0.00000 -0.01290 -0.01304 -3.12189 D3 -0.67460 -0.00034 0.00000 0.00458 0.00408 -0.67053 D4 2.29772 -0.00064 0.00000 0.00010 -0.00035 2.29737 D5 -2.87519 -0.00013 0.00000 0.00668 0.00666 -2.86853 D6 0.09713 -0.00042 0.00000 0.00220 0.00224 0.09937 D7 0.23534 -0.00010 0.00000 0.02321 0.02343 0.25877 D8 -1.10859 -0.00018 0.00000 0.01144 0.01176 -1.09684 D9 -3.00559 0.00025 0.00000 0.02179 0.02190 -2.98369 D10 -2.97179 -0.00037 0.00000 0.00786 0.00790 -2.96389 D11 1.96745 -0.00044 0.00000 -0.00391 -0.00377 1.96368 D12 0.07046 -0.00002 0.00000 0.00644 0.00637 0.07683 D13 0.23645 -0.00022 0.00000 0.00793 0.00747 0.24392 D14 -1.65573 -0.00080 0.00000 0.00582 0.00575 -1.64998 D15 2.25030 0.00044 0.00000 0.01446 0.01429 2.26459 D16 0.35813 -0.00014 0.00000 0.01236 0.01256 0.37070 D17 -0.61978 0.00014 0.00000 -0.02097 -0.02105 -0.64083 D18 1.39044 -0.00230 0.00000 -0.01281 -0.01307 1.37737 D19 -2.99391 -0.00056 0.00000 -0.00521 -0.00528 -2.99919 D20 2.69192 0.00045 0.00000 -0.01690 -0.01704 2.67489 D21 -1.58104 -0.00199 0.00000 -0.00875 -0.00906 -1.59010 D22 0.31779 -0.00025 0.00000 -0.00114 -0.00127 0.31652 D23 0.59702 0.00068 0.00000 0.03287 0.03308 0.63011 D24 2.75294 0.00031 0.00000 0.03203 0.03220 2.78514 D25 -1.51821 0.00033 0.00000 0.03330 0.03353 -1.48468 D26 -1.40070 0.00044 0.00000 0.00727 0.00699 -1.39370 D27 0.75521 0.00006 0.00000 0.00642 0.00611 0.76133 D28 2.76726 0.00008 0.00000 0.00769 0.00744 2.77470 D29 2.99381 0.00072 0.00000 0.01513 0.01509 3.00890 D30 -1.13347 0.00035 0.00000 0.01429 0.01421 -1.11925 D31 0.87858 0.00037 0.00000 0.01555 0.01554 0.89412 D32 -0.91419 -0.00041 0.00000 0.01577 0.01536 -0.89883 D33 1.09609 -0.00149 0.00000 -0.00764 -0.00757 1.08852 D34 -3.12334 -0.00069 0.00000 0.01748 0.01715 -3.10618 D35 1.23631 0.00027 0.00000 0.02276 0.02243 1.25874 D36 -3.03659 -0.00082 0.00000 -0.00065 -0.00050 -3.03709 D37 -0.97284 -0.00002 0.00000 0.02447 0.02423 -0.94861 D38 -3.00589 -0.00009 0.00000 0.01696 0.01659 -2.98930 D39 -0.99561 -0.00118 0.00000 -0.00645 -0.00634 -1.00194 D40 1.06815 -0.00038 0.00000 0.01867 0.01839 1.08654 D41 -0.18929 -0.00002 0.00000 -0.01843 -0.01860 -0.20789 D42 1.96619 -0.00019 0.00000 -0.01661 -0.01671 1.94948 D43 -2.29713 -0.00009 0.00000 -0.01564 -0.01576 -2.31289 D44 -2.35145 0.00020 0.00000 -0.01624 -0.01630 -2.36774 D45 -0.19597 0.00003 0.00000 -0.01442 -0.01440 -0.21037 D46 1.82390 0.00013 0.00000 -0.01345 -0.01346 1.81044 D47 1.90817 0.00016 0.00000 -0.01811 -0.01823 1.88995 D48 -2.21953 -0.00001 0.00000 -0.01629 -0.01634 -2.23587 D49 -0.19967 0.00009 0.00000 -0.01532 -0.01539 -0.21506 D50 -0.22111 0.00015 0.00000 -0.00958 -0.00969 -0.23081 D51 1.04234 0.00184 0.00000 0.01522 0.01604 1.05839 D52 1.41159 -0.00158 0.00000 0.01727 0.01627 1.42786 D53 3.01565 -0.00021 0.00000 -0.00820 -0.00822 3.00743 D54 -2.38473 0.00032 0.00000 -0.00942 -0.00950 -2.39424 D55 -1.12128 0.00201 0.00000 0.01538 0.01623 -1.10504 D56 -0.75203 -0.00141 0.00000 0.01743 0.01646 -0.73557 D57 0.85203 -0.00004 0.00000 -0.00804 -0.00803 0.84400 D58 1.89996 0.00027 0.00000 -0.01056 -0.01063 1.88933 D59 -3.11977 0.00196 0.00000 0.01424 0.01510 -3.10466 D60 -2.75053 -0.00146 0.00000 0.01629 0.01534 -2.73519 D61 -1.14646 -0.00009 0.00000 -0.00919 -0.00916 -1.15562 D62 1.17291 -0.00034 0.00000 0.00902 0.00833 1.18124 D63 -0.84312 -0.00083 0.00000 0.01688 0.01689 -0.82623 D64 -1.00671 -0.00029 0.00000 0.00791 0.00708 -0.99963 D65 -3.02274 -0.00078 0.00000 0.01576 0.01564 -3.00710 D66 -3.04544 0.00062 0.00000 0.01448 0.01403 -3.03141 D67 1.22171 0.00013 0.00000 0.02233 0.02259 1.24430 D68 0.00802 -0.00034 0.00000 -0.01225 -0.01230 -0.00428 D69 -3.11694 -0.00032 0.00000 -0.02242 -0.02266 -3.13960 D70 -0.01880 0.00004 0.00000 0.00255 0.00242 -0.01638 D71 -3.12410 0.00006 0.00000 -0.01029 -0.01066 -3.13476 D72 -0.11459 -0.00123 0.00000 -0.01848 -0.01791 -0.13251 D73 2.01287 -0.00134 0.00000 -0.04822 -0.04830 1.96457 D74 -0.94500 -0.00209 0.00000 -0.13804 -0.13969 -1.08469 D75 -2.14461 -0.00035 0.00000 0.01434 0.01482 -2.12978 D76 -0.01714 -0.00047 0.00000 -0.01540 -0.01557 -0.03271 D77 -2.97501 -0.00122 0.00000 -0.10522 -0.10696 -3.08197 D78 1.85582 -0.00050 0.00000 0.00465 0.00536 1.86118 D79 -2.29990 -0.00062 0.00000 -0.02509 -0.02502 -2.32493 D80 1.02541 -0.00137 0.00000 -0.11491 -0.11641 0.90900 D81 -2.09442 0.00035 0.00000 0.03924 0.03862 -2.05580 D82 1.02709 0.00033 0.00000 0.05152 0.05113 1.07822 D83 0.00587 0.00050 0.00000 0.01743 0.01752 0.02339 D84 3.12738 0.00048 0.00000 0.02971 0.03003 -3.12578 D85 2.34234 0.00014 0.00000 0.00939 0.00904 2.35138 D86 -0.81934 0.00013 0.00000 0.02167 0.02155 -0.79779 D87 1.92961 0.00013 0.00000 -0.00166 -0.00247 1.92714 D88 -1.26003 0.00011 0.00000 0.01539 0.01488 -1.24515 D89 0.02289 0.00029 0.00000 0.00880 0.00900 0.03189 D90 3.11643 0.00027 0.00000 0.02585 0.02635 -3.14040 D91 2.99005 0.00126 0.00000 0.09859 0.09802 3.08807 D92 -0.19959 0.00124 0.00000 0.11564 0.11537 -0.08422 Item Value Threshold Converged? Maximum Force 0.019384 0.000450 NO RMS Force 0.001811 0.000300 NO Maximum Displacement 0.184610 0.001800 NO RMS Displacement 0.025664 0.001200 NO Predicted change in Energy=-4.548973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487809 -1.163550 1.166218 2 6 0 -0.224521 -0.499393 -0.044717 3 6 0 -1.174708 0.432392 -0.534505 4 6 0 -2.627874 0.096199 -0.316474 5 6 0 -2.923012 -0.599560 1.002232 6 6 0 -1.728652 -1.083188 1.732426 7 8 0 1.275437 2.328910 1.236396 8 6 0 -0.909450 1.903945 0.402173 9 6 0 -0.904500 1.665049 1.803017 10 6 0 0.505412 2.347986 0.079438 11 8 0 1.050755 2.690758 -0.958676 12 6 0 0.440617 1.899775 2.312338 13 8 0 0.999987 1.846564 3.398077 14 1 0 -1.720740 2.523180 -0.040318 15 1 0 -1.702823 1.285903 2.426475 16 1 0 -3.250269 1.027294 -0.393009 17 1 0 -2.947381 -0.571789 -1.163652 18 1 0 -3.514965 0.084808 1.671980 19 1 0 -3.583951 -1.491975 0.806990 20 1 0 -0.975724 0.816993 -1.564317 21 1 0 0.769031 -0.577872 -0.512411 22 1 0 0.336589 -1.680800 1.683767 23 1 0 -1.907481 -1.471814 2.748904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405984 0.000000 3 C 2.431321 1.418087 0.000000 4 C 2.892270 2.490921 1.507401 0.000000 5 C 2.505033 2.896202 2.546184 1.519925 0.000000 6 C 1.366287 2.400304 2.782591 2.529337 1.481072 7 O 3.912959 3.448249 3.568765 4.757336 5.124232 8 C 3.189213 2.538675 1.764425 2.595647 3.268339 9 C 2.929184 2.925970 2.656401 3.150167 3.137531 10 C 3.807685 2.942071 2.620921 3.878759 4.614506 11 O 4.662408 3.555096 3.198878 4.547139 5.519255 12 C 3.399931 3.428428 3.587060 4.424837 4.390564 13 O 4.031813 4.342322 4.711091 5.479329 5.207064 14 H 4.070360 3.372630 2.216701 2.605646 3.504836 15 H 3.010702 3.388133 3.126466 3.129678 2.659380 16 H 3.855149 3.406938 2.163766 1.122573 2.168051 17 H 3.439182 2.944694 2.132270 1.125168 2.166199 18 H 3.313286 3.757041 3.235150 2.177386 1.125758 19 H 3.134167 3.605052 3.362626 2.167615 1.127548 20 H 3.408289 2.146244 1.117151 2.192318 3.519336 21 H 2.177260 1.100927 2.190717 3.468678 3.990713 22 H 1.102286 2.167538 3.416186 3.993336 3.501223 23 H 2.148346 3.403274 3.865712 3.517695 2.200681 6 7 8 9 10 6 C 0.000000 7 O 4.573075 0.000000 8 C 3.370999 2.377027 0.000000 9 C 2.870021 2.348170 1.421078 0.000000 10 C 4.415469 1.389912 1.517618 2.329159 0.000000 11 O 5.404609 2.236014 2.512645 3.535824 1.221708 12 C 3.733644 1.427842 2.339109 1.457342 2.278362 13 O 4.336279 2.231904 3.553123 2.490830 3.392550 14 H 4.018529 3.262640 1.112403 2.191009 2.236244 15 H 2.468798 3.372564 2.260358 1.081559 3.393068 16 H 3.359602 4.983090 2.623026 3.275957 4.009061 17 H 3.183410 5.657427 3.568505 4.240039 4.689577 18 H 2.135131 5.307888 3.422043 3.054317 4.880737 19 H 2.113214 6.196549 4.341556 4.258912 5.656636 20 H 3.878930 3.898412 2.247875 3.473214 2.690657 21 H 3.396035 3.429892 3.132599 3.632163 2.996735 22 H 2.150517 4.142386 4.005683 3.570607 4.339757 23 H 1.102832 5.183065 4.230717 3.426454 5.247759 11 12 13 14 15 11 O 0.000000 12 C 3.420154 0.000000 13 O 4.438078 1.222520 0.000000 14 H 2.924491 3.255009 4.436521 0.000000 15 H 4.584218 2.232533 2.926351 2.759754 0.000000 16 H 4.646062 4.658622 5.753973 2.168300 3.226601 17 H 5.164428 5.446987 6.499193 3.513596 4.229534 18 H 5.878530 4.398953 5.144704 3.478054 2.301249 19 H 6.487938 5.474230 6.234746 4.506768 3.725316 20 H 2.825671 4.266954 5.439559 2.405971 4.083500 21 H 3.310961 3.771710 4.606859 4.004791 4.268579 22 H 5.157815 3.636818 3.977594 4.987837 3.675886 23 H 6.310651 4.131800 4.459420 4.875922 2.784035 16 17 18 19 20 16 H 0.000000 17 H 1.800749 0.000000 18 H 2.285284 2.965482 0.000000 19 H 2.810348 2.266142 1.799782 0.000000 20 H 2.567049 2.444724 4.178212 4.213939 0.000000 21 H 4.329616 3.773044 4.854207 4.639489 2.469073 22 H 4.950991 4.485773 4.236977 4.021818 4.302463 23 H 4.233230 4.147232 2.483313 2.565539 4.970984 21 22 23 21 H 0.000000 22 H 2.495327 0.000000 23 H 4.312658 2.492798 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321243 0.818690 1.397655 2 6 0 -0.840106 -0.502385 1.390118 3 6 0 -0.952575 -1.264582 0.199582 4 6 0 -2.197487 -1.054797 -0.624094 5 6 0 -2.708726 0.376473 -0.640610 6 6 0 -2.082934 1.273109 0.358391 7 8 0 2.338536 0.115507 0.204845 8 6 0 0.366927 -0.712213 -0.833374 9 6 0 0.394064 0.701641 -0.973872 10 6 0 1.643946 -1.052423 -0.087287 11 8 0 2.131559 -2.109524 0.283311 12 6 0 1.588952 1.213836 -0.315281 13 8 0 2.099342 2.309152 -0.129971 14 1 0 0.147340 -1.342334 -1.723412 15 1 0 -0.355444 1.352317 -1.403559 16 1 0 -2.019762 -1.398267 -1.677949 17 1 0 -2.995773 -1.724998 -0.200334 18 1 0 -2.578067 0.817747 -1.668003 19 1 0 -3.818739 0.372488 -0.442568 20 1 0 -0.684284 -2.344408 0.299690 21 1 0 -0.241766 -0.876550 2.235121 22 1 0 -1.012650 1.496585 2.210221 23 1 0 -2.341260 2.342237 0.277941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2949321 0.7453933 0.5851400 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 461.5845891251 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) = -0.342439914880E-01 A.U. after 14 cycles Convg = 0.5762D-08 -V/T = 0.9993 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 0.000489551 -0.001976599 -0.000873426 2 6 -0.000437098 0.002066321 -0.003204442 3 6 0.003862891 0.002284068 0.000514417 4 6 -0.000477555 -0.001037468 0.000012792 5 6 0.001356664 0.000074904 0.001454310 6 6 -0.000111703 0.003660370 0.000299469 7 8 0.000399654 -0.000189095 0.000190859 8 6 -0.003317255 -0.004006146 0.000559900 9 6 0.002632376 -0.006289719 -0.000057925 10 6 -0.000513235 0.001519122 0.001011824 11 8 0.000147171 0.000109248 -0.000230737 12 6 -0.001482717 -0.000366679 -0.000346243 13 8 0.000189923 -0.000515229 0.000159195 14 1 0.001022275 -0.001128986 -0.000824593 15 1 -0.003939382 0.006420964 0.001638600 16 1 0.000006310 -0.000058194 0.000003251 17 1 0.000108728 -0.000248792 0.000143669 18 1 0.000782606 0.000187728 0.000106295 19 1 -0.000132244 0.000026477 0.000257990 20 1 -0.000285182 -0.000325166 -0.000418573 21 1 -0.000197667 0.000078522 -0.000384819 22 1 -0.000035457 -0.000591035 -0.000123256 23 1 -0.000068654 0.000305383 0.000111442 ------------------------------------------------------------------- Cartesian Forces: Max 0.006420964 RMS 0.001718051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002924059 RMS 0.000696085 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04659 -0.00217 0.00408 0.00579 0.00704 Eigenvalues --- 0.00976 0.01117 0.01152 0.01305 0.01465 Eigenvalues --- 0.01660 0.01838 0.02172 0.02589 0.02654 Eigenvalues --- 0.03019 0.03124 0.03385 0.03506 0.03726 Eigenvalues --- 0.04045 0.04356 0.04440 0.04873 0.05025 Eigenvalues --- 0.05742 0.06664 0.07603 0.07916 0.08478 Eigenvalues --- 0.09787 0.10182 0.10839 0.11318 0.11939 Eigenvalues --- 0.13132 0.14620 0.16092 0.16305 0.25628 Eigenvalues --- 0.26857 0.32687 0.32786 0.35158 0.36043 Eigenvalues --- 0.37349 0.37850 0.39965 0.40151 0.40798 Eigenvalues --- 0.40860 0.41005 0.41553 0.41909 0.43764 Eigenvalues --- 0.46033 0.47159 0.48942 0.54291 0.63766 Eigenvalues --- 0.70897 1.19661 1.20709 Eigenvectors required to have negative eigenvalues: R8 D17 D23 R16 D25 1 -0.67802 -0.19097 0.18625 -0.17428 0.15797 D24 R3 A36 D7 D85 1 0.15724 0.13175 0.12803 0.12775 -0.12046 RFO step: Lambda0=1.476007604D-04 Lambda=-6.80251756D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.03117215 RMS(Int)= 0.00138184 Iteration 2 RMS(Cart)= 0.00114709 RMS(Int)= 0.00081445 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00081445 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65692 0.00201 0.00000 0.00373 0.00397 2.66089 R2 2.58191 0.00046 0.00000 -0.00831 -0.00753 2.57438 R3 5.68940 0.00233 0.00000 0.19665 0.19600 5.88540 R4 2.08302 0.00019 0.00000 -0.00062 -0.00062 2.08240 R5 2.67980 -0.00251 0.00000 -0.00851 -0.00821 2.67159 R6 2.08045 -0.00002 0.00000 -0.00040 -0.00040 2.08005 R7 2.84857 0.00062 0.00000 -0.00055 -0.00058 2.84799 R8 3.33428 -0.00256 0.00000 0.01983 0.01993 3.35421 R9 2.11111 0.00022 0.00000 0.00131 0.00131 2.11242 R10 2.87224 0.00038 0.00000 0.00091 0.00062 2.87286 R11 2.12135 -0.00005 0.00000 -0.00049 -0.00049 2.12087 R12 2.12626 0.00001 0.00000 -0.00051 -0.00051 2.12575 R13 2.79882 -0.00228 0.00000 0.00109 0.00089 2.79971 R14 2.12737 -0.00023 0.00000 -0.00100 -0.00100 2.12637 R15 2.13076 0.00001 0.00000 -0.00040 -0.00040 2.13036 R16 5.42355 -0.00292 0.00000 -0.06786 -0.07236 5.35119 R17 4.66535 -0.00016 0.00000 0.12189 0.12624 4.79160 R18 2.08405 0.00001 0.00000 -0.00023 -0.00023 2.08382 R19 2.62655 0.00011 0.00000 0.00057 0.00035 2.62690 R20 2.69823 -0.00014 0.00000 0.00094 0.00096 2.69919 R21 2.68545 0.00002 0.00000 -0.00135 -0.00112 2.68433 R22 2.86788 0.00021 0.00000 0.00570 0.00551 2.87339 R23 2.10214 -0.00105 0.00000 -0.00652 -0.00652 2.09562 R24 2.75398 -0.00123 0.00000 -0.01053 -0.01031 2.74367 R25 2.04385 0.00000 0.00000 0.02102 0.02324 2.06709 R26 2.30869 0.00029 0.00000 0.00022 0.00022 2.30891 R27 2.31023 0.00025 0.00000 0.00033 0.00033 2.31055 A1 2.09348 0.00041 0.00000 0.00401 0.00391 2.09739 A2 1.62259 0.00021 0.00000 -0.00536 -0.00603 1.61656 A3 2.07830 -0.00002 0.00000 -0.00218 -0.00228 2.07603 A4 2.10860 -0.00041 0.00000 -0.00253 -0.00239 2.10622 A5 2.07952 0.00057 0.00000 0.02189 0.02142 2.10094 A6 2.07417 -0.00056 0.00000 -0.00738 -0.00765 2.06652 A7 2.09579 0.00062 0.00000 0.00439 0.00439 2.10018 A8 2.09996 -0.00008 0.00000 0.00469 0.00491 2.10487 A9 2.03693 0.00020 0.00000 0.01116 0.01118 2.04812 A10 1.83788 0.00032 0.00000 -0.02028 -0.01950 1.81837 A11 2.01003 -0.00052 0.00000 -0.00088 -0.00093 2.00910 A12 1.82777 -0.00126 0.00000 -0.00732 -0.00847 1.81929 A13 1.96256 0.00035 0.00000 -0.00259 -0.00262 1.95995 A14 1.74717 0.00092 0.00000 0.01808 0.01854 1.76571 A15 1.99849 -0.00008 0.00000 -0.00380 -0.00368 1.99481 A16 1.91733 0.00007 0.00000 0.00120 0.00104 1.91838 A17 1.87261 0.00003 0.00000 -0.00060 -0.00051 1.87210 A18 1.90834 -0.00023 0.00000 -0.00112 -0.00126 1.90708 A19 1.90324 0.00017 0.00000 0.00245 0.00252 1.90576 A20 1.85839 0.00006 0.00000 0.00235 0.00237 1.86075 A21 2.00494 0.00042 0.00000 -0.00352 -0.00341 2.00153 A22 1.91771 0.00022 0.00000 0.00156 0.00132 1.91903 A23 1.90275 -0.00027 0.00000 -0.00017 0.00000 1.90276 A24 1.90629 -0.00057 0.00000 -0.00198 -0.00189 1.90440 A25 1.87509 -0.00002 0.00000 0.00377 0.00361 1.87871 A26 1.85036 0.00019 0.00000 0.00071 0.00073 1.85109 A27 2.14989 -0.00050 0.00000 0.00133 0.00114 2.15103 A28 1.37527 0.00049 0.00000 0.01599 0.01685 1.39213 A29 2.10424 0.00059 0.00000 -0.00025 -0.00007 2.10417 A30 1.50175 -0.00027 0.00000 0.00779 0.00719 1.50894 A31 1.40371 -0.00090 0.00000 -0.03156 -0.03046 1.37324 A32 2.02497 -0.00011 0.00000 -0.00141 -0.00138 2.02359 A33 1.94049 -0.00025 0.00000 -0.02189 -0.02240 1.91809 A34 1.65162 -0.00019 0.00000 -0.01225 -0.01116 1.64047 A35 1.88332 -0.00032 0.00000 -0.00027 -0.00043 1.88289 A36 1.96452 0.00145 0.00000 0.01481 0.01393 1.97845 A37 1.84553 -0.00038 0.00000 -0.00341 -0.00322 1.84231 A38 1.71475 -0.00046 0.00000 -0.03050 -0.03077 1.68398 A39 1.82923 -0.00054 0.00000 -0.00746 -0.00722 1.82202 A40 2.08086 0.00002 0.00000 0.03253 0.03288 2.11375 A41 2.01802 0.00001 0.00000 -0.00894 -0.00904 2.00898 A42 1.70695 -0.00065 0.00000 -0.00497 -0.00405 1.70290 A43 2.01293 -0.00044 0.00000 -0.04479 -0.04463 1.96831 A44 1.89721 0.00045 0.00000 0.00827 0.00734 1.90455 A45 2.24541 -0.00089 0.00000 -0.04388 -0.04589 2.19952 A46 2.13683 0.00051 0.00000 0.04267 0.04227 2.17910 A47 1.91290 0.00015 0.00000 0.00040 0.00007 1.91297 A48 2.05314 -0.00010 0.00000 -0.00013 0.00000 2.05314 A49 2.31712 -0.00004 0.00000 -0.00034 -0.00021 2.31691 A50 1.90150 0.00023 0.00000 -0.00227 -0.00199 1.89951 A51 1.99851 -0.00007 0.00000 0.00084 0.00068 1.99919 A52 2.38284 -0.00017 0.00000 0.00145 0.00131 2.38415 A53 1.77214 -0.00115 0.00000 -0.04412 -0.04363 1.72851 A54 4.47335 0.00161 0.00000 0.12608 0.12551 4.59885 D1 0.19340 -0.00033 0.00000 -0.02627 -0.02638 0.16702 D2 -3.12189 -0.00050 0.00000 -0.01474 -0.01483 -3.13672 D3 -0.67053 0.00074 0.00000 0.00595 0.00485 -0.66568 D4 2.29737 0.00057 0.00000 0.01749 0.01640 2.31377 D5 -2.86853 -0.00011 0.00000 -0.01619 -0.01620 -2.88472 D6 0.09937 -0.00028 0.00000 -0.00466 -0.00464 0.09472 D7 0.25877 0.00039 0.00000 0.02192 0.02204 0.28081 D8 -1.09684 0.00020 0.00000 0.00130 0.00157 -1.09527 D9 -2.98369 0.00023 0.00000 0.01782 0.01815 -2.96554 D10 -2.96389 0.00018 0.00000 0.01168 0.01169 -2.95220 D11 1.96368 0.00000 0.00000 -0.00894 -0.00878 1.95490 D12 0.07683 0.00002 0.00000 0.00759 0.00780 0.08463 D13 0.24392 -0.00001 0.00000 -0.00382 -0.00404 0.23988 D14 -1.64998 -0.00037 0.00000 -0.01195 -0.01210 -1.66208 D15 2.26459 0.00019 0.00000 -0.00093 -0.00096 2.26364 D16 0.37070 -0.00018 0.00000 -0.00906 -0.00901 0.36168 D17 -0.64083 0.00017 0.00000 0.01425 0.01419 -0.62664 D18 1.37737 -0.00107 0.00000 -0.00276 -0.00380 1.37357 D19 -2.99919 -0.00001 0.00000 0.00641 0.00634 -2.99285 D20 2.67489 0.00028 0.00000 0.00272 0.00267 2.67755 D21 -1.59010 -0.00096 0.00000 -0.01429 -0.01532 -1.60542 D22 0.31652 0.00010 0.00000 -0.00512 -0.00518 0.31134 D23 0.63011 0.00037 0.00000 0.00015 0.00042 0.63053 D24 2.78514 0.00005 0.00000 -0.00318 -0.00312 2.78202 D25 -1.48468 0.00018 0.00000 -0.00011 -0.00007 -1.48474 D26 -1.39370 0.00073 0.00000 0.02437 0.02453 -1.36917 D27 0.76133 0.00042 0.00000 0.02104 0.02099 0.78232 D28 2.77470 0.00055 0.00000 0.02411 0.02404 2.79874 D29 3.00890 0.00017 0.00000 0.00830 0.00856 3.01746 D30 -1.11925 -0.00014 0.00000 0.00497 0.00502 -1.11423 D31 0.89412 -0.00001 0.00000 0.00804 0.00808 0.90219 D32 -0.89883 -0.00028 0.00000 -0.01263 -0.01251 -0.91134 D33 1.08852 -0.00043 0.00000 -0.01619 -0.01614 1.07238 D34 -3.10618 -0.00073 0.00000 -0.03945 -0.03896 3.13804 D35 1.25874 -0.00053 0.00000 -0.01356 -0.01332 1.24542 D36 -3.03709 -0.00068 0.00000 -0.01712 -0.01695 -3.05404 D37 -0.94861 -0.00098 0.00000 -0.04038 -0.03978 -0.98839 D38 -2.98930 -0.00022 0.00000 -0.01186 -0.01194 -3.00124 D39 -1.00194 -0.00037 0.00000 -0.01542 -0.01557 -1.01752 D40 1.08654 -0.00066 0.00000 -0.03868 -0.03839 1.04814 D41 -0.20789 0.00001 0.00000 0.00066 0.00040 -0.20749 D42 1.94948 -0.00026 0.00000 -0.00334 -0.00358 1.94590 D43 -2.31289 -0.00005 0.00000 -0.00171 -0.00197 -2.31486 D44 -2.36774 0.00016 0.00000 0.00272 0.00268 -2.36507 D45 -0.21037 -0.00011 0.00000 -0.00128 -0.00131 -0.21168 D46 1.81044 0.00010 0.00000 0.00034 0.00031 1.81075 D47 1.88995 0.00012 0.00000 -0.00084 -0.00087 1.88908 D48 -2.23587 -0.00015 0.00000 -0.00484 -0.00485 -2.24072 D49 -0.21506 0.00006 0.00000 -0.00322 -0.00324 -0.21829 D50 -0.23081 -0.00001 0.00000 -0.00821 -0.00808 -0.23889 D51 1.05839 0.00052 0.00000 0.01646 0.01723 1.07561 D52 1.42786 0.00073 0.00000 0.02456 0.02279 1.45065 D53 3.00743 0.00010 0.00000 -0.00434 -0.00442 3.00301 D54 -2.39424 -0.00016 0.00000 -0.00613 -0.00585 -2.40008 D55 -1.10504 0.00037 0.00000 0.01854 0.01946 -1.08559 D56 -0.73557 0.00058 0.00000 0.02665 0.02502 -0.71055 D57 0.84400 -0.00005 0.00000 -0.00226 -0.00219 0.84181 D58 1.88933 -0.00009 0.00000 -0.00794 -0.00765 1.88168 D59 -3.10466 0.00044 0.00000 0.01672 0.01766 -3.08701 D60 -2.73519 0.00065 0.00000 0.02483 0.02322 -2.71197 D61 -1.15562 0.00002 0.00000 -0.00407 -0.00399 -1.15961 D62 1.18124 -0.00101 0.00000 -0.01537 -0.01536 1.16589 D63 -0.82623 -0.00099 0.00000 -0.00544 -0.00576 -0.83199 D64 -0.99963 -0.00046 0.00000 -0.01094 -0.01099 -1.01061 D65 -3.00710 -0.00044 0.00000 -0.00101 -0.00139 -3.00849 D66 -3.03141 -0.00021 0.00000 -0.01000 -0.00975 -3.04117 D67 1.24430 -0.00019 0.00000 -0.00007 -0.00015 1.24415 D68 -0.00428 -0.00056 0.00000 -0.02241 -0.02263 -0.02690 D69 -3.13960 -0.00024 0.00000 -0.01216 -0.01206 3.13153 D70 -0.01638 0.00001 0.00000 -0.00170 -0.00141 -0.01780 D71 -3.13476 0.00021 0.00000 -0.00240 -0.00159 -3.13635 D72 -0.13251 -0.00030 0.00000 0.00984 0.00947 -0.12304 D73 1.96457 -0.00093 0.00000 -0.03945 -0.03949 1.92508 D74 -1.08469 -0.00179 0.00000 -0.12938 -0.12631 -1.21100 D75 -2.12978 -0.00024 0.00000 0.01108 0.01084 -2.11895 D76 -0.03271 -0.00087 0.00000 -0.03821 -0.03812 -0.07083 D77 -3.08197 -0.00173 0.00000 -0.12814 -0.12494 3.07628 D78 1.86118 0.00026 0.00000 0.00364 0.00277 1.86395 D79 -2.32493 -0.00037 0.00000 -0.04565 -0.04619 -2.37112 D80 0.90900 -0.00123 0.00000 -0.13559 -0.13301 0.77599 D81 -2.05580 -0.00033 0.00000 0.02628 0.02701 -2.02879 D82 1.07822 -0.00072 0.00000 0.01391 0.01426 1.09248 D83 0.02339 0.00089 0.00000 0.03803 0.03796 0.06135 D84 -3.12578 0.00051 0.00000 0.02566 0.02522 -3.10056 D85 2.35138 0.00044 0.00000 0.06875 0.06929 2.42067 D86 -0.79779 0.00005 0.00000 0.05638 0.05654 -0.74124 D87 1.92714 -0.00015 0.00000 0.00267 0.00352 1.93066 D88 -1.24515 -0.00040 0.00000 0.00356 0.00371 -1.24143 D89 0.03189 0.00059 0.00000 0.02680 0.02666 0.05855 D90 -3.14040 0.00033 0.00000 0.02769 0.02685 -3.11355 D91 3.08807 0.00130 0.00000 0.10463 0.10664 -3.08848 D92 -0.08422 0.00104 0.00000 0.10553 0.10684 0.02261 Item Value Threshold Converged? Maximum Force 0.002924 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.189862 0.001800 NO RMS Displacement 0.031343 0.001200 NO Predicted change in Energy=-2.702374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473216 -1.142542 1.156449 2 6 0 -0.214739 -0.482209 -0.060041 3 6 0 -1.180334 0.426624 -0.550264 4 6 0 -2.630509 0.087160 -0.319861 5 6 0 -2.910188 -0.591215 1.011589 6 6 0 -1.703371 -1.054900 1.735158 7 8 0 1.274192 2.274633 1.251214 8 6 0 -0.918828 1.897817 0.407721 9 6 0 -0.917599 1.664624 1.808935 10 6 0 0.502499 2.339615 0.096818 11 8 0 1.052277 2.700723 -0.932841 12 6 0 0.428983 1.846924 2.320267 13 8 0 0.988205 1.753204 3.403533 14 1 0 -1.715086 2.502675 -0.071755 15 1 0 -1.784274 1.386373 2.415545 16 1 0 -3.257869 1.014105 -0.402222 17 1 0 -2.950991 -0.593457 -1.156189 18 1 0 -3.497090 0.099324 1.678554 19 1 0 -3.568873 -1.488962 0.835317 20 1 0 -0.992729 0.805816 -1.584960 21 1 0 0.776863 -0.554996 -0.532270 22 1 0 0.355021 -1.655688 1.671243 23 1 0 -1.868373 -1.425837 2.760413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408083 0.000000 3 C 2.423874 1.413744 0.000000 4 C 2.888870 2.495523 1.507093 0.000000 5 C 2.502755 2.902709 2.543182 1.520253 0.000000 6 C 1.362302 2.401404 2.773380 2.527249 1.481541 7 O 3.839206 3.396540 3.561623 4.743418 5.077356 8 C 3.162743 2.525682 1.774973 2.595709 3.244295 9 C 2.916058 2.931890 2.677217 3.155032 3.113676 10 C 3.768323 2.915772 2.628722 3.881098 4.590534 11 O 4.632811 3.535274 3.209741 4.557342 5.506250 12 C 3.332467 3.391917 3.584285 4.407668 4.336729 13 O 3.945945 4.294239 4.700519 5.452931 5.139569 14 H 4.042070 3.340765 2.196569 2.595047 3.489134 15 H 3.114419 3.476143 3.175199 3.144283 2.673880 16 H 3.851607 3.408326 2.164071 1.122315 2.167209 17 H 3.433534 2.949745 2.131416 1.124896 2.168163 18 H 3.310384 3.759618 3.231426 2.178250 1.125229 19 H 3.131490 3.614614 3.360718 2.167746 1.127336 20 H 3.403133 2.142348 1.117845 2.190723 3.517159 21 H 2.181668 1.100714 2.189640 3.473855 3.997394 22 H 1.101957 2.167723 3.410049 3.989412 3.497119 23 H 2.144626 3.402925 3.855592 3.515408 2.200081 6 7 8 9 10 6 C 0.000000 7 O 4.492869 0.000000 8 C 3.331086 2.379666 0.000000 9 C 2.831729 2.342459 1.420486 0.000000 10 C 4.367237 1.390095 1.520532 2.324572 0.000000 11 O 5.368101 2.236267 2.515356 3.531465 1.221822 12 C 3.648268 1.428352 2.340303 1.451887 2.278569 13 O 4.232435 2.232970 3.554234 2.486499 3.393251 14 H 3.990164 3.276894 1.108952 2.208010 2.229952 15 H 2.535604 3.391001 2.245425 1.093858 3.393302 16 H 3.356432 4.986217 2.628320 3.284699 4.018257 17 H 3.182668 5.645680 3.575184 4.245653 4.701014 18 H 2.133744 5.261153 3.390727 3.020089 4.849486 19 H 2.116182 6.147593 4.321556 4.233473 5.637327 20 H 3.871751 3.916661 2.273478 3.501673 2.723348 21 H 3.397454 3.381560 3.126538 3.644057 2.974861 22 H 2.145230 4.058167 3.980776 3.558510 4.296861 23 H 1.102709 5.083982 4.181324 3.370494 5.185981 11 12 13 14 15 11 O 0.000000 12 C 3.420552 0.000000 13 O 4.439147 1.222693 0.000000 14 H 2.904993 3.278537 4.466219 0.000000 15 H 4.580963 2.262673 2.966028 2.727193 0.000000 16 H 4.658711 4.658155 5.749711 2.169154 3.201543 17 H 5.189186 5.428206 6.466463 3.505636 4.247145 18 H 5.855203 4.345106 5.082199 3.466298 2.265699 19 H 6.483430 5.414431 6.154213 4.493603 3.734899 20 H 2.863211 4.284386 5.450385 2.385564 4.119178 21 H 3.291810 3.745291 4.567603 3.971301 4.360957 22 H 5.123058 3.563003 3.875861 4.961387 3.792717 23 H 6.260895 4.022752 4.322030 4.845397 2.834525 16 17 18 19 20 16 H 0.000000 17 H 1.801914 0.000000 18 H 2.285537 2.968828 0.000000 19 H 2.809549 2.269318 1.799681 0.000000 20 H 2.563808 2.444708 4.173904 4.214292 0.000000 21 H 4.331057 3.779901 4.856187 4.650592 2.468080 22 H 4.947730 4.477993 4.233070 4.015410 4.298638 23 H 4.229216 4.147853 2.479769 2.569374 4.962790 21 22 23 21 H 0.000000 22 H 2.498988 0.000000 23 H 4.312470 2.486484 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273307 0.817162 1.394437 2 6 0 -0.807225 -0.511546 1.393258 3 6 0 -0.961960 -1.277425 0.215057 4 6 0 -2.211364 -1.053212 -0.597377 5 6 0 -2.689232 0.389728 -0.624532 6 6 0 -2.027265 1.279193 0.358126 7 8 0 2.312141 0.124499 0.209414 8 6 0 0.351388 -0.720732 -0.841227 9 6 0 0.387135 0.690472 -0.999363 10 6 0 1.637847 -1.050829 -0.100905 11 8 0 2.139055 -2.104445 0.261769 12 6 0 1.557091 1.215858 -0.318812 13 8 0 2.048110 2.317486 -0.118076 14 1 0 0.115951 -1.387241 -1.695692 15 1 0 -0.346092 1.296011 -1.539942 16 1 0 -2.052581 -1.410611 -1.649349 17 1 0 -3.017594 -1.701515 -0.155688 18 1 0 -2.557800 0.818375 -1.656582 19 1 0 -3.796754 0.413955 -0.415498 20 1 0 -0.711986 -2.362083 0.318040 21 1 0 -0.201707 -0.888959 2.231398 22 1 0 -0.947970 1.495786 2.199381 23 1 0 -2.256568 2.353948 0.267094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2907246 0.7588918 0.5927217 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 462.4316784221 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) = -0.359087338543E-01 A.U. after 14 cycles Convg = 0.5764D-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 0.006694898 -0.001534273 -0.003447845 2 6 -0.001397312 -0.002642479 -0.001060205 3 6 0.002866821 0.002541132 -0.001634219 4 6 0.000098142 -0.001430643 0.000715939 5 6 0.001332446 0.000316849 0.001121826 6 6 -0.004528793 0.004966604 0.002238958 7 8 0.000152957 0.000022539 0.000726827 8 6 0.003175905 0.000646658 -0.000930019 9 6 -0.013674438 -0.009604700 -0.001228057 10 6 -0.000872496 -0.001831563 -0.000734682 11 8 -0.000099885 0.000474671 0.000305530 12 6 0.000477544 0.000865969 0.001854385 13 8 0.000219652 -0.000501705 -0.000211863 14 1 -0.000888501 0.001009969 0.001255071 15 1 0.006090477 0.006272432 -0.000602739 16 1 0.000010522 0.000023093 -0.000273755 17 1 -0.000063426 -0.000298530 0.000189012 18 1 0.000403768 0.000317745 0.000036136 19 1 0.000071862 -0.000055426 0.000363384 20 1 -0.000228078 0.000820752 0.001015886 21 1 -0.000140598 0.000205248 -0.000001653 22 1 0.000502183 -0.000635951 0.000038423 23 1 -0.000203651 0.000051609 0.000263661 ------------------------------------------------------------------- Cartesian Forces: Max 0.013674438 RMS 0.002766689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007658200 RMS 0.001010685 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04633 -0.00157 0.00411 0.00602 0.00695 Eigenvalues --- 0.00959 0.01125 0.01155 0.01325 0.01439 Eigenvalues --- 0.01658 0.01843 0.02206 0.02596 0.02735 Eigenvalues --- 0.03032 0.03193 0.03499 0.03715 0.03821 Eigenvalues --- 0.04048 0.04376 0.04448 0.04870 0.04985 Eigenvalues --- 0.05717 0.06687 0.07592 0.07915 0.08480 Eigenvalues --- 0.09941 0.10180 0.10850 0.11358 0.11947 Eigenvalues --- 0.13117 0.14593 0.16061 0.16289 0.25365 Eigenvalues --- 0.26655 0.32655 0.32771 0.35113 0.36048 Eigenvalues --- 0.37370 0.37806 0.39965 0.40151 0.40792 Eigenvalues --- 0.40854 0.40978 0.41554 0.41911 0.43768 Eigenvalues --- 0.46023 0.47084 0.48883 0.54073 0.63726 Eigenvalues --- 0.70824 1.19661 1.20708 Eigenvectors required to have negative eigenvalues: R8 D17 D23 R16 D25 1 -0.67712 -0.19114 0.18785 -0.17877 0.15924 D24 R3 A36 D7 D50 1 0.15808 0.14486 0.13155 0.12978 -0.12123 RFO step: Lambda0=1.188048915D-04 Lambda=-6.23798757D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.03083057 RMS(Int)= 0.00132523 Iteration 2 RMS(Cart)= 0.00113971 RMS(Int)= 0.00090989 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00090989 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66089 -0.00014 0.00000 -0.00546 -0.00586 2.65503 R2 2.57438 0.00550 0.00000 0.00920 0.01023 2.58461 R3 5.88540 0.00222 0.00000 0.18167 0.17918 6.06458 R4 2.08240 0.00069 0.00000 -0.00002 -0.00002 2.08237 R5 2.67159 0.00115 0.00000 0.00300 0.00363 2.67522 R6 2.08005 -0.00014 0.00000 -0.00008 -0.00008 2.07997 R7 2.84799 0.00052 0.00000 -0.00219 -0.00258 2.84541 R8 3.35421 -0.00091 0.00000 0.04603 0.04647 3.40068 R9 2.11242 -0.00070 0.00000 -0.00238 -0.00238 2.11004 R10 2.87286 0.00013 0.00000 0.00412 0.00362 2.87648 R11 2.12087 0.00003 0.00000 -0.00004 -0.00004 2.12082 R12 2.12575 0.00006 0.00000 -0.00028 -0.00028 2.12546 R13 2.79971 -0.00219 0.00000 0.00361 0.00362 2.80332 R14 2.12637 0.00001 0.00000 -0.00057 -0.00057 2.12580 R15 2.13036 -0.00005 0.00000 0.00003 0.00003 2.13039 R16 5.35119 -0.00380 0.00000 -0.10222 -0.09980 5.25139 R17 4.79160 -0.00047 0.00000 0.12709 0.12577 4.91736 R18 2.08382 0.00026 0.00000 0.00005 0.00005 2.08387 R19 2.62690 0.00067 0.00000 0.00352 0.00348 2.63037 R20 2.69919 -0.00014 0.00000 -0.00552 -0.00561 2.69359 R21 2.68433 -0.00028 0.00000 -0.00219 -0.00129 2.68304 R22 2.87339 -0.00109 0.00000 -0.00515 -0.00503 2.86835 R23 2.09562 0.00065 0.00000 -0.00141 -0.00141 2.09420 R24 2.74367 0.00120 0.00000 0.01342 0.01342 2.75709 R25 2.06709 -0.00766 0.00000 -0.02654 -0.02442 2.04268 R26 2.30891 -0.00016 0.00000 -0.00084 -0.00084 2.30807 R27 2.31055 -0.00005 0.00000 0.00021 0.00021 2.31076 A1 2.09739 -0.00071 0.00000 -0.00849 -0.00930 2.08809 A2 1.61656 -0.00034 0.00000 -0.00412 -0.00463 1.61193 A3 2.07603 0.00048 0.00000 0.00580 0.00602 2.08204 A4 2.10622 0.00021 0.00000 0.00234 0.00291 2.10912 A5 2.10094 0.00034 0.00000 0.01015 0.00986 2.11080 A6 2.06652 0.00013 0.00000 0.00875 0.00889 2.07541 A7 2.10018 -0.00001 0.00000 -0.00463 -0.00477 2.09541 A8 2.10487 -0.00022 0.00000 -0.00401 -0.00402 2.10085 A9 2.04812 -0.00029 0.00000 -0.00120 -0.00092 2.04719 A10 1.81837 0.00098 0.00000 0.00001 0.00056 1.81893 A11 2.00910 -0.00022 0.00000 0.00634 0.00587 2.01497 A12 1.81929 -0.00146 0.00000 -0.00562 -0.00620 1.81309 A13 1.95995 0.00067 0.00000 0.00933 0.00928 1.96922 A14 1.76571 0.00028 0.00000 -0.01415 -0.01403 1.75168 A15 1.99481 0.00036 0.00000 -0.00448 -0.00481 1.99001 A16 1.91838 -0.00025 0.00000 -0.00228 -0.00222 1.91616 A17 1.87210 0.00009 0.00000 0.00391 0.00405 1.87615 A18 1.90708 -0.00032 0.00000 0.00364 0.00373 1.91081 A19 1.90576 0.00006 0.00000 -0.00084 -0.00073 1.90503 A20 1.86075 0.00006 0.00000 0.00033 0.00028 1.86103 A21 2.00153 0.00056 0.00000 0.00196 0.00214 2.00367 A22 1.91903 -0.00019 0.00000 -0.00053 -0.00067 1.91836 A23 1.90276 0.00004 0.00000 -0.00048 -0.00045 1.90230 A24 1.90440 -0.00026 0.00000 0.00180 0.00179 1.90619 A25 1.87871 -0.00037 0.00000 -0.00344 -0.00354 1.87517 A26 1.85109 0.00020 0.00000 0.00053 0.00056 1.85164 A27 2.15103 -0.00036 0.00000 -0.00162 -0.00146 2.14957 A28 1.39213 0.00102 0.00000 0.02438 0.02590 1.41803 A29 2.10417 0.00041 0.00000 -0.00014 -0.00003 2.10415 A30 1.50894 -0.00100 0.00000 -0.00690 -0.00798 1.50096 A31 1.37324 0.00012 0.00000 -0.00576 -0.00469 1.36855 A32 2.02359 -0.00004 0.00000 0.00133 0.00102 2.02461 A33 1.91809 -0.00015 0.00000 -0.01529 -0.01560 1.90249 A34 1.64047 0.00016 0.00000 -0.02155 -0.02130 1.61916 A35 1.88289 0.00007 0.00000 -0.00007 -0.00006 1.88283 A36 1.97845 -0.00008 0.00000 -0.03338 -0.03228 1.94617 A37 1.84231 -0.00114 0.00000 -0.00344 -0.00353 1.83878 A38 1.68398 0.00125 0.00000 0.01903 0.01879 1.70277 A39 1.82202 0.00085 0.00000 0.00782 0.00745 1.82946 A40 2.11375 -0.00136 0.00000 -0.00334 -0.00362 2.11012 A41 2.00898 0.00039 0.00000 0.01009 0.00978 2.01876 A42 1.70290 0.00098 0.00000 0.03920 0.03796 1.74086 A43 1.96831 -0.00083 0.00000 -0.05172 -0.05182 1.91649 A44 1.90455 -0.00057 0.00000 -0.00933 -0.00934 1.89522 A45 2.19952 0.00280 0.00000 0.05701 0.05334 2.25286 A46 2.17910 -0.00222 0.00000 -0.04713 -0.04891 2.13018 A47 1.91297 -0.00021 0.00000 -0.00224 -0.00205 1.91092 A48 2.05314 -0.00003 0.00000 -0.00188 -0.00198 2.05116 A49 2.31691 0.00025 0.00000 0.00425 0.00414 2.32106 A50 1.89951 -0.00012 0.00000 0.00300 0.00305 1.90255 A51 1.99919 -0.00011 0.00000 0.00232 0.00229 2.00148 A52 2.38415 0.00023 0.00000 -0.00505 -0.00511 2.37905 A53 1.72851 -0.00137 0.00000 -0.09265 -0.09199 1.63652 A54 4.59885 -0.00045 0.00000 0.06215 0.06054 4.65939 D1 0.16702 0.00008 0.00000 -0.01730 -0.01748 0.14953 D2 -3.13672 -0.00056 0.00000 -0.01693 -0.01709 3.12937 D3 -0.66568 0.00067 0.00000 -0.00077 -0.00135 -0.66703 D4 2.31377 0.00003 0.00000 -0.00040 -0.00096 2.31281 D5 -2.88472 0.00027 0.00000 -0.01310 -0.01309 -2.89781 D6 0.09472 -0.00037 0.00000 -0.01273 -0.01270 0.08203 D7 0.28081 0.00016 0.00000 0.02241 0.02261 0.30342 D8 -1.09527 0.00056 0.00000 0.01327 0.01391 -1.08136 D9 -2.96554 0.00017 0.00000 0.01733 0.01735 -2.94819 D10 -2.95220 -0.00002 0.00000 0.01831 0.01829 -2.93391 D11 1.95490 0.00038 0.00000 0.00916 0.00959 1.96449 D12 0.08463 -0.00002 0.00000 0.01322 0.01304 0.09766 D13 0.23988 -0.00121 0.00000 -0.03005 -0.03089 0.20899 D14 -1.66208 -0.00070 0.00000 -0.02398 -0.02406 -1.68614 D15 2.26364 -0.00043 0.00000 -0.02152 -0.02181 2.24183 D16 0.36168 0.00008 0.00000 -0.01544 -0.01498 0.34671 D17 -0.62664 -0.00028 0.00000 0.00156 0.00138 -0.62525 D18 1.37357 -0.00157 0.00000 -0.00601 -0.00638 1.36720 D19 -2.99285 -0.00076 0.00000 -0.02005 -0.02017 -3.01302 D20 2.67755 0.00035 0.00000 0.00125 0.00106 2.67861 D21 -1.60542 -0.00094 0.00000 -0.00633 -0.00670 -1.61212 D22 0.31134 -0.00013 0.00000 -0.02036 -0.02049 0.29085 D23 0.63053 0.00064 0.00000 0.00490 0.00516 0.63569 D24 2.78202 0.00027 0.00000 0.00466 0.00486 2.78688 D25 -1.48474 0.00026 0.00000 0.00602 0.00626 -1.47848 D26 -1.36917 0.00057 0.00000 0.00936 0.00917 -1.36000 D27 0.78232 0.00021 0.00000 0.00912 0.00886 0.79118 D28 2.79874 0.00020 0.00000 0.01048 0.01027 2.80901 D29 3.01746 0.00074 0.00000 0.02483 0.02488 3.04234 D30 -1.11423 0.00038 0.00000 0.02459 0.02457 -1.08966 D31 0.90219 0.00037 0.00000 0.02595 0.02597 0.92817 D32 -0.91134 -0.00058 0.00000 -0.01530 -0.01587 -0.92721 D33 1.07238 -0.00029 0.00000 -0.02444 -0.02456 1.04782 D34 3.13804 0.00029 0.00000 -0.00737 -0.00784 3.13020 D35 1.24542 -0.00114 0.00000 -0.01931 -0.01956 1.22586 D36 -3.05404 -0.00084 0.00000 -0.02845 -0.02825 -3.08229 D37 -0.98839 -0.00027 0.00000 -0.01138 -0.01153 -0.99992 D38 -3.00124 -0.00081 0.00000 -0.01653 -0.01687 -3.01811 D39 -1.01752 -0.00052 0.00000 -0.02568 -0.02556 -1.04308 D40 1.04814 0.00005 0.00000 -0.00861 -0.00885 1.03929 D41 -0.20749 -0.00029 0.00000 -0.00239 -0.00248 -0.20997 D42 1.94590 -0.00037 0.00000 0.00102 0.00095 1.94685 D43 -2.31486 -0.00022 0.00000 0.00109 0.00099 -2.31387 D44 -2.36507 0.00003 0.00000 0.00100 0.00101 -2.36405 D45 -0.21168 -0.00005 0.00000 0.00442 0.00444 -0.20724 D46 1.81075 0.00010 0.00000 0.00448 0.00448 1.81523 D47 1.88908 0.00011 0.00000 -0.00096 -0.00100 1.88808 D48 -2.24072 0.00003 0.00000 0.00245 0.00243 -2.23829 D49 -0.21829 0.00018 0.00000 0.00252 0.00247 -0.21583 D50 -0.23889 -0.00005 0.00000 -0.01217 -0.01239 -0.25128 D51 1.07561 0.00059 0.00000 0.01314 0.01396 1.08957 D52 1.45065 -0.00033 0.00000 0.02027 0.01938 1.47003 D53 3.00301 -0.00008 0.00000 -0.00722 -0.00731 2.99570 D54 -2.40008 0.00000 0.00000 -0.01431 -0.01448 -2.41457 D55 -1.08559 0.00064 0.00000 0.01100 0.01187 -1.07372 D56 -0.71055 -0.00028 0.00000 0.01812 0.01729 -0.69326 D57 0.84181 -0.00003 0.00000 -0.00936 -0.00940 0.83242 D58 1.88168 0.00010 0.00000 -0.01402 -0.01418 1.86751 D59 -3.08701 0.00074 0.00000 0.01128 0.01217 -3.07483 D60 -2.71197 -0.00018 0.00000 0.01841 0.01760 -2.69438 D61 -1.15961 0.00007 0.00000 -0.00908 -0.00909 -1.16870 D62 1.16589 -0.00096 0.00000 -0.01974 -0.02118 1.14470 D63 -0.83199 -0.00054 0.00000 -0.01216 -0.01175 -0.84374 D64 -1.01061 -0.00064 0.00000 -0.01498 -0.01660 -1.02722 D65 -3.00849 -0.00022 0.00000 -0.00740 -0.00717 -3.01566 D66 -3.04117 -0.00021 0.00000 -0.01214 -0.01324 -3.05441 D67 1.24415 0.00021 0.00000 -0.00456 -0.00381 1.24034 D68 -0.02690 -0.00008 0.00000 -0.01411 -0.01385 -0.04076 D69 3.13153 -0.00044 0.00000 -0.02111 -0.02126 3.11027 D70 -0.01780 0.00022 0.00000 0.00818 0.00778 -0.01002 D71 -3.13635 0.00009 0.00000 -0.00117 -0.00238 -3.13873 D72 -0.12304 -0.00002 0.00000 0.01766 0.01874 -0.10430 D73 1.92508 -0.00068 0.00000 -0.02474 -0.02461 1.90047 D74 -1.21100 -0.00164 0.00000 -0.13254 -0.13658 -1.34758 D75 -2.11895 0.00087 0.00000 0.03307 0.03379 -2.08515 D76 -0.07083 0.00021 0.00000 -0.00933 -0.00956 -0.08038 D77 3.07628 -0.00074 0.00000 -0.11713 -0.12152 2.95475 D78 1.86395 0.00063 0.00000 0.01311 0.01482 1.87877 D79 -2.37112 -0.00003 0.00000 -0.02929 -0.02853 -2.39965 D80 0.77599 -0.00099 0.00000 -0.13709 -0.14050 0.63549 D81 -2.02879 0.00015 0.00000 0.05077 0.04971 -1.97908 D82 1.09248 0.00059 0.00000 0.05911 0.05859 1.15107 D83 0.06135 -0.00007 0.00000 0.01504 0.01505 0.07640 D84 -3.10056 0.00037 0.00000 0.02337 0.02393 -3.07663 D85 2.42067 -0.00085 0.00000 0.02607 0.02535 2.44602 D86 -0.74124 -0.00041 0.00000 0.03440 0.03423 -0.70701 D87 1.93066 0.00014 0.00000 0.01723 0.01636 1.94702 D88 -1.24143 0.00030 0.00000 0.02980 0.02992 -1.21152 D89 0.05855 -0.00031 0.00000 0.00116 0.00153 0.06008 D90 -3.11355 -0.00015 0.00000 0.01373 0.01508 -3.09846 D91 -3.08848 0.00065 0.00000 0.10781 0.10443 -2.98405 D92 0.02261 0.00082 0.00000 0.12038 0.11799 0.14060 Item Value Threshold Converged? Maximum Force 0.007658 0.000450 NO RMS Force 0.001011 0.000300 NO Maximum Displacement 0.198309 0.001800 NO RMS Displacement 0.031088 0.001200 NO Predicted change in Energy=-2.648182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451902 -1.135218 1.152495 2 6 0 -0.211879 -0.483595 -0.068877 3 6 0 -1.184029 0.417051 -0.566741 4 6 0 -2.630310 0.074887 -0.325068 5 6 0 -2.894817 -0.581867 1.022413 6 6 0 -1.679423 -1.028631 1.746193 7 8 0 1.262503 2.220973 1.262768 8 6 0 -0.929094 1.917632 0.393309 9 6 0 -0.955025 1.653879 1.788159 10 6 0 0.499555 2.341486 0.104809 11 8 0 1.063839 2.734750 -0.904492 12 6 0 0.399318 1.792080 2.312855 13 8 0 0.946521 1.648264 3.396892 14 1 0 -1.717875 2.532191 -0.084456 15 1 0 -1.804765 1.478188 2.432752 16 1 0 -3.260477 0.998549 -0.421384 17 1 0 -2.954370 -0.622851 -1.145557 18 1 0 -3.481854 0.116596 1.680440 19 1 0 -3.547750 -1.487692 0.867232 20 1 0 -0.996712 0.803704 -1.597363 21 1 0 0.776952 -0.555232 -0.546959 22 1 0 0.378964 -1.650073 1.661286 23 1 0 -1.833403 -1.375258 2.781646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404982 0.000000 3 C 2.429264 1.415665 0.000000 4 C 2.897069 2.495264 1.505726 0.000000 5 C 2.508178 2.898056 2.539694 1.522168 0.000000 6 C 1.367716 2.396921 2.772197 2.532204 1.483455 7 O 3.770326 3.355855 3.547781 4.720264 5.019660 8 C 3.181819 2.548314 1.799564 2.608814 3.241502 9 C 2.904525 2.927395 2.669783 3.124983 3.057404 10 C 3.753717 2.918456 2.643650 3.888228 4.572718 11 O 4.637383 3.561384 3.246339 4.588828 5.512157 12 C 3.261914 3.350359 3.562270 4.368757 4.260539 13 O 3.839359 4.230635 4.665353 5.396501 5.036617 14 H 4.072178 3.370940 2.234146 2.632256 3.508234 15 H 3.209235 3.555844 3.241648 3.202553 2.724169 16 H 3.862402 3.408073 2.161228 1.122292 2.171629 17 H 3.435973 2.949557 2.133198 1.124747 2.169175 18 H 3.320599 3.756738 3.228018 2.179204 1.124927 19 H 3.128880 3.607292 3.357307 2.169085 1.127352 20 H 3.408512 2.146944 1.116588 2.195119 3.519351 21 H 2.175916 1.100673 2.188874 3.472135 3.993185 22 H 1.101944 2.168693 3.417609 3.997101 3.502409 23 H 2.149487 3.398512 3.853019 3.519894 2.202492 6 7 8 9 10 6 C 0.000000 7 O 4.410051 0.000000 8 C 3.327725 2.377198 0.000000 9 C 2.778916 2.348416 1.419804 0.000000 10 C 4.335871 1.391934 1.517868 2.328577 0.000000 11 O 5.358606 2.236169 2.514707 3.534751 1.221377 12 C 3.549462 1.425385 2.337755 1.458990 2.277578 13 O 4.097091 2.232113 3.551338 2.490769 3.393840 14 H 4.004024 3.285502 1.108205 2.204555 2.233649 15 H 2.602156 3.365817 2.262573 1.080937 3.387402 16 H 3.362674 4.978757 2.635106 3.259853 4.027182 17 H 3.186277 5.627555 3.594984 4.217531 4.720202 18 H 2.136498 5.206897 3.378908 2.959680 4.825388 19 H 2.115173 6.086804 4.321828 4.176099 5.623573 20 H 3.873359 3.910633 2.282144 3.490887 2.738792 21 H 3.393587 3.349355 3.147976 3.651395 2.982067 22 H 2.151827 3.990545 4.005908 3.565350 4.285989 23 H 1.102734 4.982418 4.167139 3.306695 5.140266 11 12 13 14 15 11 O 0.000000 12 C 3.417827 0.000000 13 O 4.438032 1.222804 0.000000 14 H 2.907134 3.282892 4.472150 0.000000 15 H 4.576575 2.229548 2.920285 2.730350 0.000000 16 H 4.684815 4.636793 5.718408 2.201180 3.239636 17 H 5.241908 5.388853 6.403808 3.550936 4.305839 18 H 5.848071 4.274423 4.990262 3.472979 2.287474 19 H 6.498830 5.331612 6.035882 4.518143 3.779590 20 H 2.907728 4.267973 5.425129 2.407619 4.165297 21 H 3.321764 3.719008 4.520853 3.996280 4.436072 22 H 5.126299 3.503337 3.770076 4.993564 3.892281 23 H 6.234885 3.903439 4.153093 4.847272 2.874839 16 17 18 19 20 16 H 0.000000 17 H 1.801963 0.000000 18 H 2.290090 2.968380 0.000000 19 H 2.815041 2.269663 1.799830 0.000000 20 H 2.558421 2.464064 4.170376 4.222856 0.000000 21 H 4.327914 3.779637 4.852843 4.644618 2.468996 22 H 4.959661 4.477127 4.245869 4.009486 4.304915 23 H 4.234489 4.152783 2.481063 2.572277 4.962221 21 22 23 21 H 0.000000 22 H 2.496681 0.000000 23 H 4.308829 2.495055 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244356 0.818176 1.394884 2 6 0 -0.785707 -0.509799 1.404717 3 6 0 -0.949931 -1.299260 0.241150 4 6 0 -2.202694 -1.086339 -0.566600 5 6 0 -2.666612 0.362421 -0.620167 6 6 0 -1.990842 1.268158 0.340881 7 8 0 2.278791 0.170977 0.218477 8 6 0 0.368484 -0.751439 -0.854345 9 6 0 0.349029 0.657540 -1.028252 10 6 0 1.657498 -1.032228 -0.103662 11 8 0 2.205095 -2.063694 0.254078 12 6 0 1.494760 1.228404 -0.328207 13 8 0 1.933899 2.350302 -0.119038 14 1 0 0.147578 -1.432402 -1.700282 15 1 0 -0.306123 1.259363 -1.642263 16 1 0 -2.051452 -1.469750 -1.610469 17 1 0 -3.012854 -1.716420 -0.106498 18 1 0 -2.539902 0.767047 -1.662128 19 1 0 -3.771911 0.402065 -0.401838 20 1 0 -0.683940 -2.378045 0.351783 21 1 0 -0.174769 -0.875860 2.243905 22 1 0 -0.921703 1.505931 2.193113 23 1 0 -2.204985 2.343583 0.224148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2835066 0.7722108 0.6009561 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 463.1000439815 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) = -0.376511304418E-01 A.U. after 15 cycles Convg = 0.3190D-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 0.001145500 -0.000452855 -0.001943824 2 6 -0.001530769 -0.000182500 -0.003492488 3 6 0.004431366 0.001788946 -0.000852184 4 6 0.000813494 -0.001212275 0.002066370 5 6 0.002195724 0.000030416 0.000743628 6 6 -0.001537723 0.007894454 0.000519918 7 8 0.000155147 0.000485986 0.000226398 8 6 -0.000465321 -0.002190794 0.002120110 9 6 -0.000584417 -0.004110739 -0.001056245 10 6 -0.001120656 -0.002574254 -0.000208268 11 8 -0.000100122 0.000163429 0.000063434 12 6 0.000166001 -0.000764860 0.001154452 13 8 -0.000211258 -0.000021783 -0.000545552 14 1 -0.000297918 -0.000839828 -0.000102283 15 1 -0.003169240 0.001792426 0.000251620 16 1 -0.000132028 -0.000179124 0.000055154 17 1 0.000145464 -0.000237719 0.000140131 18 1 0.000620064 0.000280825 0.000059216 19 1 0.000001136 0.000042092 0.000224139 20 1 -0.000458800 0.000200361 0.000976615 21 1 -0.000014279 0.000345504 -0.000284630 22 1 0.000107677 -0.000331363 -0.000000949 23 1 -0.000159038 0.000073654 -0.000114761 ------------------------------------------------------------------- Cartesian Forces: Max 0.007894454 RMS 0.001592389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004114890 RMS 0.000830810 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 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 --- -0.04601 -0.00228 0.00410 0.00607 0.00769 Eigenvalues --- 0.00961 0.01145 0.01175 0.01325 0.01419 Eigenvalues --- 0.01668 0.01844 0.02226 0.02610 0.02765 Eigenvalues --- 0.03038 0.03181 0.03493 0.03696 0.04046 Eigenvalues --- 0.04149 0.04407 0.04506 0.04804 0.04993 Eigenvalues --- 0.05710 0.06785 0.07584 0.07915 0.08480 Eigenvalues --- 0.10028 0.10176 0.10833 0.11371 0.11964 Eigenvalues --- 0.13118 0.14588 0.16042 0.16286 0.25005 Eigenvalues --- 0.26442 0.32637 0.32764 0.35056 0.36052 Eigenvalues --- 0.37339 0.37780 0.39965 0.40150 0.40778 Eigenvalues --- 0.40847 0.40959 0.41558 0.41907 0.43757 Eigenvalues --- 0.46022 0.47000 0.48817 0.53918 0.63742 Eigenvalues --- 0.71018 1.19661 1.20709 Eigenvectors required to have negative eigenvalues: R8 R16 D17 D23 R3 1 -0.66533 -0.20620 -0.19133 0.18914 0.18888 D25 D24 D7 D50 A36 1 0.16130 0.15973 0.13557 -0.12434 0.12336 RFO step: Lambda0=3.540462997D-04 Lambda=-5.59074439D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.04163480 RMS(Int)= 0.00147897 Iteration 2 RMS(Cart)= 0.00146007 RMS(Int)= 0.00076683 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00076683 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65503 0.00072 0.00000 0.00734 0.00792 2.66295 R2 2.58461 0.00146 0.00000 0.00064 0.00148 2.58609 R3 6.06458 0.00171 0.00000 0.15893 0.15828 6.22285 R4 2.08237 0.00024 0.00000 -0.00002 -0.00002 2.08235 R5 2.67522 -0.00306 0.00000 -0.01259 -0.01197 2.66325 R6 2.07997 0.00009 0.00000 0.00030 0.00030 2.08027 R7 2.84541 -0.00025 0.00000 -0.00662 -0.00660 2.83881 R8 3.40068 -0.00273 0.00000 0.09220 0.09209 3.49277 R9 2.11004 -0.00091 0.00000 -0.00301 -0.00301 2.10704 R10 2.87648 -0.00129 0.00000 -0.00426 -0.00463 2.87185 R11 2.12082 -0.00008 0.00000 0.00006 0.00006 2.12088 R12 2.12546 0.00000 0.00000 0.00052 0.00052 2.12598 R13 2.80332 -0.00384 0.00000 -0.00023 -0.00056 2.80277 R14 2.12580 -0.00011 0.00000 -0.00076 -0.00076 2.12504 R15 2.13039 -0.00007 0.00000 -0.00020 -0.00020 2.13018 R16 5.25139 -0.00411 0.00000 -0.11446 -0.11839 5.13300 R17 4.91736 -0.00185 0.00000 0.07647 0.08045 4.99781 R18 2.08387 -0.00011 0.00000 -0.00024 -0.00024 2.08363 R19 2.63037 0.00034 0.00000 0.00351 0.00317 2.63355 R20 2.69359 0.00001 0.00000 -0.00376 -0.00410 2.68949 R21 2.68304 -0.00170 0.00000 -0.00940 -0.00906 2.67398 R22 2.86835 -0.00149 0.00000 -0.00834 -0.00826 2.86009 R23 2.09420 -0.00021 0.00000 -0.00657 -0.00657 2.08763 R24 2.75709 0.00000 0.00000 0.00675 0.00686 2.76395 R25 2.04268 0.00064 0.00000 0.01560 0.01641 2.05908 R26 2.30807 -0.00005 0.00000 -0.00066 -0.00066 2.30740 R27 2.31076 -0.00058 0.00000 -0.00115 -0.00115 2.30962 A1 2.08809 0.00056 0.00000 0.00106 0.00092 2.08901 A2 1.61193 0.00059 0.00000 0.00046 0.00012 1.61206 A3 2.08204 -0.00020 0.00000 -0.00133 -0.00134 2.08070 A4 2.10912 -0.00038 0.00000 -0.00074 -0.00064 2.10848 A5 2.11080 0.00063 0.00000 0.01772 0.01671 2.12751 A6 2.07541 -0.00106 0.00000 -0.00795 -0.00804 2.06737 A7 2.09541 0.00089 0.00000 0.00281 0.00275 2.09817 A8 2.10085 0.00007 0.00000 0.00490 0.00506 2.10592 A9 2.04719 0.00014 0.00000 0.01447 0.01404 2.06124 A10 1.81893 0.00071 0.00000 -0.01988 -0.01895 1.79998 A11 2.01497 -0.00042 0.00000 0.01545 0.01503 2.03000 A12 1.81309 -0.00175 0.00000 -0.02226 -0.02322 1.78987 A13 1.96922 0.00054 0.00000 0.00703 0.00637 1.97560 A14 1.75168 0.00070 0.00000 -0.00892 -0.00849 1.74319 A15 1.99001 0.00063 0.00000 -0.00033 0.00013 1.99013 A16 1.91616 0.00014 0.00000 0.00259 0.00232 1.91847 A17 1.87615 -0.00037 0.00000 -0.00325 -0.00325 1.87290 A18 1.91081 -0.00076 0.00000 -0.00145 -0.00159 1.90922 A19 1.90503 0.00019 0.00000 0.00226 0.00213 1.90716 A20 1.86103 0.00016 0.00000 0.00020 0.00027 1.86130 A21 2.00367 0.00006 0.00000 -0.00296 -0.00283 2.00084 A22 1.91836 0.00025 0.00000 0.00072 0.00058 1.91894 A23 1.90230 -0.00013 0.00000 0.00062 0.00068 1.90298 A24 1.90619 -0.00045 0.00000 -0.00084 -0.00074 1.90545 A25 1.87517 0.00014 0.00000 0.00263 0.00245 1.87762 A26 1.85164 0.00014 0.00000 0.00009 0.00011 1.85176 A27 2.14957 -0.00054 0.00000 -0.00100 -0.00132 2.14826 A28 1.41803 0.00058 0.00000 0.02512 0.02610 1.44413 A29 2.10415 0.00065 0.00000 0.00083 0.00111 2.10526 A30 1.50096 -0.00018 0.00000 0.00961 0.00892 1.50988 A31 1.36855 -0.00094 0.00000 -0.02343 -0.02173 1.34683 A32 2.02461 -0.00014 0.00000 -0.00077 -0.00078 2.02383 A33 1.90249 -0.00026 0.00000 -0.02856 -0.02889 1.87361 A34 1.61916 -0.00017 0.00000 -0.01417 -0.01374 1.60542 A35 1.88283 -0.00037 0.00000 -0.00180 -0.00197 1.88086 A36 1.94617 0.00168 0.00000 -0.00648 -0.00743 1.93875 A37 1.83878 -0.00183 0.00000 -0.04400 -0.04390 1.79488 A38 1.70277 -0.00022 0.00000 -0.00827 -0.00805 1.69472 A39 1.82946 0.00030 0.00000 0.00383 0.00361 1.83307 A40 2.11012 -0.00077 0.00000 0.02137 0.02117 2.13129 A41 2.01876 0.00070 0.00000 0.02053 0.01983 2.03859 A42 1.74086 -0.00077 0.00000 0.01743 0.01825 1.75911 A43 1.91649 -0.00055 0.00000 -0.07240 -0.07240 1.84409 A44 1.89522 0.00038 0.00000 -0.00210 -0.00238 1.89284 A45 2.25286 -0.00129 0.00000 -0.05505 -0.05648 2.19639 A46 2.13018 0.00091 0.00000 0.05116 0.05110 2.18128 A47 1.91092 0.00014 0.00000 -0.00020 0.00007 1.91099 A48 2.05116 -0.00002 0.00000 -0.00291 -0.00305 2.04811 A49 2.32106 -0.00012 0.00000 0.00309 0.00295 2.32400 A50 1.90255 -0.00046 0.00000 -0.00103 -0.00073 1.90182 A51 2.00148 0.00020 0.00000 0.00297 0.00281 2.00429 A52 2.37905 0.00027 0.00000 -0.00191 -0.00206 2.37698 A53 1.63652 -0.00105 0.00000 -0.03086 -0.03182 1.60470 A54 4.65939 0.00175 0.00000 0.12704 0.12624 4.78563 D1 0.14953 -0.00004 0.00000 -0.02681 -0.02679 0.12275 D2 3.12937 -0.00069 0.00000 -0.02805 -0.02789 3.10148 D3 -0.66703 0.00131 0.00000 0.00706 0.00551 -0.66152 D4 2.31281 0.00066 0.00000 0.00582 0.00440 2.31721 D5 -2.89781 0.00019 0.00000 -0.01471 -0.01480 -2.91261 D6 0.08203 -0.00046 0.00000 -0.01596 -0.01590 0.06613 D7 0.30342 0.00037 0.00000 0.02505 0.02507 0.32850 D8 -1.08136 0.00004 0.00000 -0.00445 -0.00408 -1.08544 D9 -2.94819 0.00000 0.00000 0.01439 0.01446 -2.93373 D10 -2.93391 0.00015 0.00000 0.01273 0.01285 -2.92106 D11 1.96449 -0.00018 0.00000 -0.01677 -0.01630 1.94819 D12 0.09766 -0.00023 0.00000 0.00206 0.00224 0.09990 D13 0.20899 0.00004 0.00000 -0.01569 -0.01618 0.19280 D14 -1.68614 -0.00037 0.00000 -0.01643 -0.01698 -1.70312 D15 2.24183 0.00027 0.00000 -0.00586 -0.00601 2.23582 D16 0.34671 -0.00014 0.00000 -0.00661 -0.00681 0.33990 D17 -0.62525 0.00006 0.00000 0.01729 0.01738 -0.60787 D18 1.36720 -0.00154 0.00000 -0.01634 -0.01713 1.35007 D19 -3.01302 -0.00047 0.00000 -0.03202 -0.03216 -3.04518 D20 2.67861 0.00064 0.00000 0.01873 0.01871 2.69733 D21 -1.61212 -0.00097 0.00000 -0.01489 -0.01580 -1.62792 D22 0.29085 0.00010 0.00000 -0.03057 -0.03083 0.26002 D23 0.63569 0.00056 0.00000 -0.00745 -0.00735 0.62834 D24 2.78688 0.00012 0.00000 -0.00759 -0.00756 2.77932 D25 -1.47848 0.00018 0.00000 -0.00779 -0.00783 -1.48631 D26 -1.36000 0.00080 0.00000 0.02486 0.02479 -1.33521 D27 0.79118 0.00036 0.00000 0.02472 0.02458 0.81576 D28 2.80901 0.00042 0.00000 0.02452 0.02432 2.83333 D29 3.04234 0.00068 0.00000 0.04399 0.04417 3.08651 D30 -1.08966 0.00025 0.00000 0.04385 0.04396 -1.04570 D31 0.92817 0.00031 0.00000 0.04365 0.04370 0.97186 D32 -0.92721 -0.00053 0.00000 -0.01041 -0.01043 -0.93764 D33 1.04782 -0.00039 0.00000 -0.03298 -0.03257 1.01526 D34 3.13020 -0.00028 0.00000 -0.02748 -0.02695 3.10325 D35 1.22586 -0.00086 0.00000 -0.01362 -0.01339 1.21247 D36 -3.08229 -0.00072 0.00000 -0.03619 -0.03553 -3.11782 D37 -0.99992 -0.00061 0.00000 -0.03069 -0.02991 -1.02983 D38 -3.01811 -0.00060 0.00000 -0.01666 -0.01693 -3.03504 D39 -1.04308 -0.00046 0.00000 -0.03923 -0.03907 -1.08215 D40 1.03929 -0.00035 0.00000 -0.03373 -0.03345 1.00585 D41 -0.20997 0.00024 0.00000 0.01216 0.01186 -0.19811 D42 1.94685 -0.00012 0.00000 0.00942 0.00924 1.95609 D43 -2.31387 0.00012 0.00000 0.01029 0.01009 -2.30378 D44 -2.36405 0.00018 0.00000 0.01011 0.00995 -2.35410 D45 -0.20724 -0.00017 0.00000 0.00738 0.00733 -0.19990 D46 1.81523 0.00006 0.00000 0.00824 0.00818 1.82341 D47 1.88808 0.00031 0.00000 0.00940 0.00932 1.89739 D48 -2.23829 -0.00004 0.00000 0.00667 0.00670 -2.23159 D49 -0.21583 0.00019 0.00000 0.00754 0.00755 -0.20828 D50 -0.25128 -0.00025 0.00000 -0.01741 -0.01729 -0.26856 D51 1.08957 0.00046 0.00000 0.01995 0.02070 1.11026 D52 1.47003 0.00069 0.00000 0.02029 0.01910 1.48913 D53 2.99570 0.00007 0.00000 -0.00729 -0.00724 2.98846 D54 -2.41457 -0.00026 0.00000 -0.01553 -0.01541 -2.42997 D55 -1.07372 0.00044 0.00000 0.02183 0.02258 -1.05114 D56 -0.69326 0.00067 0.00000 0.02216 0.02098 -0.67228 D57 0.83242 0.00005 0.00000 -0.00542 -0.00536 0.82706 D58 1.86751 -0.00028 0.00000 -0.01661 -0.01646 1.85105 D59 -3.07483 0.00043 0.00000 0.02076 0.02152 -3.05331 D60 -2.69438 0.00066 0.00000 0.02109 0.01993 -2.67445 D61 -1.16870 0.00004 0.00000 -0.00649 -0.00641 -1.17511 D62 1.14470 -0.00114 0.00000 -0.01461 -0.01467 1.13003 D63 -0.84374 -0.00101 0.00000 0.00471 0.00447 -0.83927 D64 -1.02722 -0.00052 0.00000 -0.00655 -0.00685 -1.03406 D65 -3.01566 -0.00039 0.00000 0.01278 0.01229 -3.00336 D66 -3.05441 -0.00028 0.00000 -0.00648 -0.00645 -3.06086 D67 1.24034 -0.00015 0.00000 0.01285 0.01269 1.25303 D68 -0.04076 0.00009 0.00000 -0.00593 -0.00607 -0.04682 D69 3.11027 -0.00030 0.00000 -0.00368 -0.00352 3.10675 D70 -0.01002 -0.00013 0.00000 -0.00286 -0.00255 -0.01257 D71 -3.13873 -0.00025 0.00000 -0.00428 -0.00346 3.14099 D72 -0.10430 -0.00050 0.00000 0.00677 0.00668 -0.09761 D73 1.90047 -0.00133 0.00000 -0.06648 -0.06626 1.83422 D74 -1.34758 -0.00122 0.00000 -0.12712 -0.12398 -1.47155 D75 -2.08515 0.00070 0.00000 0.05910 0.05909 -2.02607 D76 -0.08038 -0.00012 0.00000 -0.01415 -0.01386 -0.09424 D77 2.95475 -0.00002 0.00000 -0.07479 -0.07158 2.88318 D78 1.87877 0.00005 0.00000 0.00499 0.00415 1.88292 D79 -2.39965 -0.00077 0.00000 -0.06825 -0.06879 -2.46844 D80 0.63549 -0.00067 0.00000 -0.12889 -0.12651 0.50898 D81 -1.97908 -0.00119 0.00000 0.03796 0.03835 -1.94073 D82 1.15107 -0.00072 0.00000 0.03518 0.03519 1.18627 D83 0.07640 0.00002 0.00000 0.01285 0.01280 0.08920 D84 -3.07663 0.00049 0.00000 0.01007 0.00965 -3.06698 D85 2.44602 -0.00016 0.00000 0.06462 0.06554 2.51155 D86 -0.70701 0.00031 0.00000 0.06183 0.06238 -0.64463 D87 1.94702 -0.00083 0.00000 -0.00378 -0.00232 1.94470 D88 -1.21152 -0.00068 0.00000 -0.00186 -0.00106 -1.21258 D89 0.06008 0.00014 0.00000 0.01112 0.01073 0.07080 D90 -3.09846 0.00029 0.00000 0.01305 0.01199 -3.08647 D91 -2.98405 0.00021 0.00000 0.07412 0.07567 -2.90838 D92 0.14060 0.00036 0.00000 0.07604 0.07693 0.21753 Item Value Threshold Converged? Maximum Force 0.004115 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.257918 0.001800 NO RMS Displacement 0.041781 0.001200 NO Predicted change in Energy=-2.064405D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426021 -1.097759 1.147874 2 6 0 -0.196736 -0.461865 -0.088584 3 6 0 -1.188077 0.403981 -0.592341 4 6 0 -2.626892 0.061176 -0.329656 5 6 0 -2.874461 -0.568519 1.031127 6 6 0 -1.646832 -0.979502 1.754856 7 8 0 1.253354 2.126005 1.269866 8 6 0 -0.951964 1.939959 0.408266 9 6 0 -0.987564 1.655257 1.793881 10 6 0 0.486935 2.310816 0.120692 11 8 0 1.063493 2.705747 -0.880565 12 6 0 0.378421 1.712749 2.313538 13 8 0 0.921901 1.511779 3.389644 14 1 0 -1.731237 2.546606 -0.086846 15 1 0 -1.885587 1.572810 2.405459 16 1 0 -3.264359 0.978603 -0.437228 17 1 0 -2.952942 -0.653970 -1.134596 18 1 0 -3.466144 0.135877 1.677881 19 1 0 -3.515896 -1.486196 0.900321 20 1 0 -1.013746 0.813106 -1.614808 21 1 0 0.793417 -0.519783 -0.566152 22 1 0 0.412207 -1.598246 1.658897 23 1 0 -1.787302 -1.298819 2.800826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409171 0.000000 3 C 2.421632 1.409331 0.000000 4 C 2.893105 2.497467 1.502234 0.000000 5 C 2.507705 2.904365 2.534817 1.519716 0.000000 6 C 1.368499 2.401873 2.762936 2.527592 1.483160 7 O 3.637010 3.262702 3.520479 4.677425 4.935212 8 C 3.170390 2.566318 1.848295 2.622926 3.221244 9 C 2.883011 2.941307 2.701843 3.120561 3.014524 10 C 3.675184 2.863383 2.636305 3.867766 4.518678 11 O 4.560688 3.499882 3.232764 4.573422 5.466522 12 C 3.147198 3.290887 3.551186 4.329674 4.174925 13 O 3.694877 4.152673 4.640628 5.341477 4.929767 14 H 4.063190 3.377216 2.267463 2.653020 3.501546 15 H 3.292991 3.634882 3.292337 3.211764 2.729826 16 H 3.857459 3.406876 2.159907 1.122323 2.168334 17 H 3.433940 2.954270 2.127921 1.125020 2.168829 18 H 3.323419 3.763870 3.227286 2.177184 1.124523 19 H 3.124018 3.611649 3.349560 2.167379 1.127245 20 H 3.410167 2.149980 1.114995 2.195280 3.517402 21 H 2.181507 1.100831 2.186400 3.477349 4.000876 22 H 1.101934 2.171604 3.411435 3.993012 3.500945 23 H 2.150758 3.402804 3.843459 3.514885 2.201610 6 7 8 9 10 6 C 0.000000 7 O 4.276736 0.000000 8 C 3.289286 2.374952 0.000000 9 C 2.716268 2.349023 1.415010 0.000000 10 C 4.248488 1.393612 1.513495 2.324536 0.000000 11 O 5.279428 2.235286 2.511888 3.530301 1.221026 12 C 3.414966 1.423214 2.334868 1.462622 2.275529 13 O 3.934133 2.231725 3.547299 2.492609 3.393185 14 H 3.978998 3.305353 1.104727 2.210133 2.240303 15 H 2.644728 3.383570 2.235001 1.089619 3.375452 16 H 3.354967 4.963914 2.643149 3.258758 4.019736 17 H 3.187605 5.585931 3.621160 4.215592 4.711524 18 H 2.135391 5.138166 3.344807 2.909524 4.773053 19 H 2.116688 5.994190 4.307482 4.130332 5.572054 20 H 3.868963 3.896768 2.316559 3.511278 2.739917 21 H 3.399005 3.253106 3.169571 3.670484 2.928819 22 H 2.152137 3.837828 3.992986 3.544413 4.201479 23 H 1.102610 4.828960 4.112398 3.221814 5.038327 11 12 13 14 15 11 O 0.000000 12 C 3.414332 0.000000 13 O 4.436248 1.222197 0.000000 14 H 2.909610 3.302698 4.493995 0.000000 15 H 4.558352 2.270190 2.975623 2.680239 0.000000 16 H 4.680798 4.623368 5.696841 2.220780 3.214804 17 H 5.242516 5.346865 6.338267 3.582461 4.316223 18 H 5.802369 4.203720 4.906952 3.454819 2.256614 19 H 6.458695 5.234132 5.905813 4.519181 3.779003 20 H 2.904501 4.263730 5.411046 2.419604 4.183277 21 H 3.252052 3.667292 4.448829 4.000794 4.515139 22 H 5.039583 3.375261 3.595488 4.982145 3.986578 23 H 6.141353 3.741303 3.947905 4.809270 2.900385 16 17 18 19 20 16 H 0.000000 17 H 1.802386 0.000000 18 H 2.285736 2.966017 0.000000 19 H 2.815589 2.269450 1.799499 0.000000 20 H 2.545455 2.478587 4.161093 4.227696 0.000000 21 H 4.327508 3.791615 4.858954 4.653458 2.478329 22 H 4.954899 4.474314 4.248429 4.002247 4.308724 23 H 4.225321 4.154767 2.477473 2.575862 4.955445 21 22 23 21 H 0.000000 22 H 2.501848 0.000000 23 H 4.313183 2.496297 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157902 0.819317 1.389360 2 6 0 -0.728981 -0.522826 1.410375 3 6 0 -0.956070 -1.318229 0.269332 4 6 0 -2.212664 -1.081940 -0.519241 5 6 0 -2.634876 0.376318 -0.588235 6 6 0 -1.904116 1.276080 0.337067 7 8 0 2.228700 0.181499 0.226622 8 6 0 0.362612 -0.761366 -0.899930 9 6 0 0.328205 0.642379 -1.074769 10 6 0 1.634558 -1.029192 -0.124630 11 8 0 2.191818 -2.053456 0.237652 12 6 0 1.444123 1.228757 -0.333047 13 8 0 1.853190 2.356861 -0.101078 14 1 0 0.122390 -1.461399 -1.720094 15 1 0 -0.311141 1.183035 -1.772047 16 1 0 -2.092481 -1.484694 -1.559891 17 1 0 -3.030532 -1.682736 -0.033642 18 1 0 -2.523538 0.758602 -1.639907 19 1 0 -3.732244 0.453334 -0.342203 20 1 0 -0.689740 -2.397301 0.358131 21 1 0 -0.096756 -0.889565 2.233555 22 1 0 -0.801912 1.510028 2.170671 23 1 0 -2.083052 2.355676 0.202155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2768178 0.7976113 0.6165359 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 464.7938864057 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) = -0.391694217018E-01 A.U. after 15 cycles Convg = 0.2325D-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 0.001162788 0.000470822 -0.002441476 2 6 -0.004043092 -0.001112938 -0.001048834 3 6 0.003106423 -0.003124775 -0.004941586 4 6 0.000540181 -0.000509161 0.000720556 5 6 0.001393906 -0.000381915 0.001784784 6 6 0.000512292 0.007886523 -0.000192176 7 8 -0.000266704 0.000116665 0.000929559 8 6 0.003906532 0.003303905 0.005623391 9 6 -0.008249266 -0.003878418 -0.003100552 10 6 -0.000397153 -0.001665745 -0.002142840 11 8 0.000396334 0.000561076 -0.000426707 12 6 -0.001958694 -0.000486015 0.003276520 13 8 -0.000178607 -0.000001294 -0.000255397 14 1 -0.000586721 -0.001693270 -0.000530571 15 1 0.004826851 0.000031335 0.001036770 16 1 -0.000031151 -0.000015225 -0.000287436 17 1 -0.000097930 -0.000293422 0.000125696 18 1 0.000215083 0.000284665 0.000106338 19 1 0.000128217 -0.000057707 0.000276996 20 1 -0.000144031 0.000508361 0.001651193 21 1 -0.000322825 0.000253299 0.000120252 22 1 0.000074841 -0.000134763 -0.000062256 23 1 0.000012726 -0.000062004 -0.000222223 ------------------------------------------------------------------- Cartesian Forces: Max 0.008249266 RMS 0.002236065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004138096 RMS 0.000836632 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 --- -0.04727 -0.00372 0.00429 0.00670 0.00783 Eigenvalues --- 0.00961 0.01144 0.01226 0.01297 0.01661 Eigenvalues --- 0.01729 0.01907 0.02231 0.02708 0.02723 Eigenvalues --- 0.03037 0.03184 0.03493 0.03692 0.04046 Eigenvalues --- 0.04304 0.04474 0.04507 0.04805 0.04949 Eigenvalues --- 0.05693 0.06862 0.07592 0.07914 0.08483 Eigenvalues --- 0.10025 0.10161 0.10874 0.11371 0.11987 Eigenvalues --- 0.13110 0.14589 0.16023 0.16270 0.24308 Eigenvalues --- 0.26292 0.32609 0.32784 0.34998 0.36054 Eigenvalues --- 0.37301 0.37769 0.39965 0.40150 0.40751 Eigenvalues --- 0.40845 0.40935 0.41556 0.41895 0.43748 Eigenvalues --- 0.46016 0.46857 0.48706 0.53716 0.63684 Eigenvalues --- 0.71048 1.19662 1.20709 Eigenvectors required to have negative eigenvalues: R8 D17 D23 R16 D25 1 -0.68457 -0.19246 0.18875 -0.16500 0.16066 D24 R3 A36 D85 D7 1 0.15894 0.13458 0.12559 -0.12414 0.12283 RFO step: Lambda0=1.501404438D-05 Lambda=-7.65289655D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.03437553 RMS(Int)= 0.00102532 Iteration 2 RMS(Cart)= 0.00075894 RMS(Int)= 0.00066019 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00066019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66295 -0.00113 0.00000 -0.02143 -0.02158 2.64137 R2 2.58609 0.00054 0.00000 0.01760 0.01834 2.60442 R3 6.22285 0.00035 0.00000 0.15845 0.15708 6.37994 R4 2.08235 0.00009 0.00000 0.00001 0.00001 2.08236 R5 2.66325 -0.00261 0.00000 -0.00884 -0.00868 2.65457 R6 2.08027 -0.00036 0.00000 0.00072 0.00072 2.08099 R7 2.83881 -0.00033 0.00000 -0.00541 -0.00544 2.83337 R8 3.49277 0.00211 0.00000 0.05124 0.05164 3.54442 R9 2.10704 -0.00135 0.00000 -0.00451 -0.00451 2.10252 R10 2.87185 -0.00006 0.00000 -0.00024 -0.00030 2.87155 R11 2.12088 0.00003 0.00000 0.00000 0.00000 2.12089 R12 2.12598 0.00012 0.00000 0.00053 0.00053 2.12651 R13 2.80277 -0.00265 0.00000 0.00276 0.00274 2.80551 R14 2.12504 0.00013 0.00000 -0.00089 -0.00089 2.12415 R15 2.13018 -0.00006 0.00000 0.00012 0.00012 2.13031 R16 5.13300 -0.00334 0.00000 -0.15202 -0.15147 4.98153 R17 4.99781 -0.00160 0.00000 0.04315 0.04288 5.04070 R18 2.08363 -0.00019 0.00000 0.00030 0.00030 2.08393 R19 2.63355 0.00098 0.00000 0.00598 0.00578 2.63933 R20 2.68949 0.00020 0.00000 0.00046 0.00025 2.68973 R21 2.67398 -0.00066 0.00000 -0.00021 0.00014 2.67412 R22 2.86009 -0.00014 0.00000 -0.00615 -0.00600 2.85409 R23 2.08763 -0.00028 0.00000 -0.00672 -0.00672 2.08091 R24 2.76395 -0.00118 0.00000 0.00001 0.00009 2.76405 R25 2.05908 -0.00414 0.00000 0.00777 0.00959 2.06867 R26 2.30740 0.00072 0.00000 -0.00023 -0.00023 2.30718 R27 2.30962 -0.00030 0.00000 -0.00070 -0.00070 2.30892 A1 2.08901 -0.00007 0.00000 -0.00353 -0.00379 2.08522 A2 1.61206 0.00070 0.00000 0.02650 0.02582 1.63788 A3 2.08070 0.00040 0.00000 0.00362 0.00331 2.08402 A4 2.10848 -0.00032 0.00000 -0.00193 -0.00156 2.10693 A5 2.12751 -0.00031 0.00000 -0.01141 -0.01126 2.11625 A6 2.06737 0.00029 0.00000 0.00021 0.00026 2.06763 A7 2.09817 -0.00013 0.00000 0.00110 0.00106 2.09923 A8 2.10592 -0.00024 0.00000 -0.00211 -0.00214 2.10378 A9 2.06124 -0.00004 0.00000 0.00777 0.00739 2.06863 A10 1.79998 0.00041 0.00000 -0.01908 -0.01858 1.78140 A11 2.03000 -0.00010 0.00000 0.00621 0.00594 2.03594 A12 1.78987 -0.00154 0.00000 -0.01493 -0.01516 1.77471 A13 1.97560 0.00051 0.00000 0.00783 0.00777 1.98336 A14 1.74319 0.00059 0.00000 0.00231 0.00231 1.74551 A15 1.99013 -0.00019 0.00000 -0.00639 -0.00631 1.98382 A16 1.91847 0.00025 0.00000 0.00389 0.00391 1.92238 A17 1.87290 -0.00007 0.00000 -0.00030 -0.00036 1.87253 A18 1.90922 -0.00013 0.00000 0.00199 0.00195 1.91117 A19 1.90716 0.00019 0.00000 0.00138 0.00137 1.90853 A20 1.86130 -0.00004 0.00000 -0.00026 -0.00025 1.86104 A21 2.00084 0.00008 0.00000 -0.00286 -0.00278 1.99806 A22 1.91894 0.00043 0.00000 0.00136 0.00137 1.92031 A23 1.90298 -0.00030 0.00000 -0.00048 -0.00053 1.90245 A24 1.90545 -0.00039 0.00000 0.00198 0.00193 1.90738 A25 1.87762 0.00007 0.00000 0.00061 0.00061 1.87823 A26 1.85176 0.00010 0.00000 -0.00049 -0.00048 1.85127 A27 2.14826 -0.00023 0.00000 -0.00988 -0.01093 2.13733 A28 1.44413 0.00139 0.00000 0.04734 0.04861 1.49274 A29 2.10526 0.00063 0.00000 0.00494 0.00533 2.11059 A30 1.50988 -0.00021 0.00000 0.01665 0.01656 1.52644 A31 1.34683 0.00044 0.00000 0.02967 0.03027 1.37710 A32 2.02383 -0.00047 0.00000 0.00107 0.00106 2.02490 A33 1.87361 -0.00064 0.00000 -0.03662 -0.03724 1.83637 A34 1.60542 -0.00071 0.00000 -0.05340 -0.05311 1.55232 A35 1.88086 0.00041 0.00000 0.00371 0.00360 1.88445 A36 1.93875 0.00064 0.00000 0.01579 0.01612 1.95487 A37 1.79488 -0.00078 0.00000 -0.00495 -0.00463 1.79025 A38 1.69472 -0.00067 0.00000 -0.05394 -0.05384 1.64088 A39 1.83307 0.00063 0.00000 0.00592 0.00576 1.83883 A40 2.13129 -0.00034 0.00000 0.02320 0.02300 2.15429 A41 2.03859 0.00033 0.00000 0.00581 0.00454 2.04313 A42 1.75911 -0.00033 0.00000 0.00032 -0.00115 1.75796 A43 1.84409 -0.00048 0.00000 -0.02991 -0.02981 1.81428 A44 1.89284 0.00036 0.00000 -0.00179 -0.00201 1.89083 A45 2.19639 0.00212 0.00000 0.06312 0.06153 2.25791 A46 2.18128 -0.00252 0.00000 -0.07246 -0.07295 2.10834 A47 1.91099 -0.00111 0.00000 -0.00622 -0.00603 1.90497 A48 2.04811 0.00039 0.00000 -0.00080 -0.00098 2.04713 A49 2.32400 0.00072 0.00000 0.00725 0.00707 2.33107 A50 1.90182 -0.00026 0.00000 -0.00263 -0.00240 1.89942 A51 2.00429 0.00020 0.00000 0.00275 0.00263 2.00692 A52 2.37698 0.00006 0.00000 -0.00002 -0.00015 2.37684 A53 1.60470 -0.00158 0.00000 -0.10100 -0.09920 1.50550 A54 4.78563 -0.00093 0.00000 0.03833 0.03803 4.82366 D1 0.12275 -0.00002 0.00000 -0.03663 -0.03672 0.08603 D2 3.10148 -0.00057 0.00000 -0.04235 -0.04245 3.05903 D3 -0.66152 0.00030 0.00000 -0.00945 -0.00949 -0.67101 D4 2.31721 -0.00024 0.00000 -0.01518 -0.01521 2.30200 D5 -2.91261 -0.00005 0.00000 -0.01694 -0.01686 -2.92947 D6 0.06613 -0.00059 0.00000 -0.02267 -0.02259 0.04354 D7 0.32850 0.00042 0.00000 0.05916 0.05916 0.38765 D8 -1.08544 -0.00032 0.00000 0.00444 0.00494 -1.08050 D9 -2.93373 -0.00040 0.00000 0.01942 0.01938 -2.91435 D10 -2.92106 0.00049 0.00000 0.03950 0.03933 -2.88173 D11 1.94819 -0.00025 0.00000 -0.01522 -0.01489 1.93330 D12 0.09990 -0.00033 0.00000 -0.00024 -0.00045 0.09945 D13 0.19280 -0.00125 0.00000 -0.03017 -0.02996 0.16284 D14 -1.70312 -0.00169 0.00000 -0.03136 -0.03166 -1.73478 D15 2.23582 -0.00020 0.00000 -0.01080 -0.01022 2.22560 D16 0.33990 -0.00064 0.00000 -0.01200 -0.01192 0.32798 D17 -0.60787 -0.00013 0.00000 0.00129 0.00128 -0.60659 D18 1.35007 -0.00176 0.00000 -0.02621 -0.02629 1.32378 D19 -3.04518 -0.00085 0.00000 -0.03232 -0.03227 -3.07745 D20 2.69733 0.00041 0.00000 0.00672 0.00672 2.70404 D21 -1.62792 -0.00122 0.00000 -0.02077 -0.02086 -1.64878 D22 0.26002 -0.00031 0.00000 -0.02688 -0.02684 0.23318 D23 0.62834 0.00008 0.00000 0.00626 0.00642 0.63476 D24 2.77932 -0.00003 0.00000 0.00724 0.00740 2.78671 D25 -1.48631 0.00001 0.00000 0.00878 0.00893 -1.47738 D26 -1.33521 0.00063 0.00000 0.03604 0.03588 -1.29933 D27 0.81576 0.00051 0.00000 0.03702 0.03686 0.85262 D28 2.83333 0.00055 0.00000 0.03856 0.03839 2.87171 D29 3.08651 0.00056 0.00000 0.03824 0.03831 3.12482 D30 -1.04570 0.00044 0.00000 0.03922 0.03928 -1.00641 D31 0.97186 0.00048 0.00000 0.04076 0.04081 1.01268 D32 -0.93764 -0.00034 0.00000 -0.02497 -0.02519 -0.96283 D33 1.01526 0.00024 0.00000 -0.01438 -0.01446 1.00080 D34 3.10325 0.00015 0.00000 -0.02752 -0.02763 3.07562 D35 1.21247 -0.00087 0.00000 -0.03068 -0.03067 1.18180 D36 -3.11782 -0.00029 0.00000 -0.02009 -0.01994 -3.13776 D37 -1.02983 -0.00037 0.00000 -0.03324 -0.03311 -1.06294 D38 -3.03504 -0.00060 0.00000 -0.02611 -0.02624 -3.06128 D39 -1.08215 -0.00002 0.00000 -0.01552 -0.01550 -1.09765 D40 1.00585 -0.00010 0.00000 -0.02867 -0.02867 0.97717 D41 -0.19811 0.00027 0.00000 0.01751 0.01757 -0.18054 D42 1.95609 0.00015 0.00000 0.01910 0.01915 1.97524 D43 -2.30378 0.00034 0.00000 0.01900 0.01903 -2.28475 D44 -2.35410 0.00017 0.00000 0.01546 0.01549 -2.33861 D45 -0.19990 0.00006 0.00000 0.01706 0.01707 -0.18283 D46 1.82341 0.00025 0.00000 0.01696 0.01696 1.84037 D47 1.89739 0.00020 0.00000 0.01388 0.01392 1.91131 D48 -2.23159 0.00008 0.00000 0.01547 0.01550 -2.21610 D49 -0.20828 0.00027 0.00000 0.01537 0.01538 -0.19290 D50 -0.26856 -0.00030 0.00000 -0.04716 -0.04703 -0.31559 D51 1.11026 0.00127 0.00000 0.02316 0.02391 1.13417 D52 1.48913 0.00087 0.00000 0.03693 0.03611 1.52524 D53 2.98846 0.00041 0.00000 -0.00943 -0.00940 2.97907 D54 -2.42997 -0.00062 0.00000 -0.04844 -0.04832 -2.47830 D55 -1.05114 0.00096 0.00000 0.02188 0.02261 -1.02853 D56 -0.67228 0.00056 0.00000 0.03564 0.03481 -0.63747 D57 0.82706 0.00009 0.00000 -0.01071 -0.01070 0.81636 D58 1.85105 -0.00058 0.00000 -0.04919 -0.04906 1.80198 D59 -3.05331 0.00100 0.00000 0.02113 0.02187 -3.03144 D60 -2.67445 0.00060 0.00000 0.03489 0.03407 -2.64037 D61 -1.17511 0.00014 0.00000 -0.01146 -0.01144 -1.18655 D62 1.13003 -0.00161 0.00000 -0.04313 -0.04309 1.08694 D63 -0.83927 -0.00172 0.00000 -0.03159 -0.03111 -0.87038 D64 -1.03406 -0.00120 0.00000 -0.02226 -0.02303 -1.05710 D65 -3.00336 -0.00130 0.00000 -0.01072 -0.01104 -3.01441 D66 -3.06086 -0.00058 0.00000 -0.02556 -0.02594 -3.08680 D67 1.25303 -0.00068 0.00000 -0.01402 -0.01395 1.23908 D68 -0.04682 0.00027 0.00000 -0.00128 -0.00091 -0.04773 D69 3.10675 -0.00017 0.00000 -0.01790 -0.01777 3.08898 D70 -0.01257 -0.00007 0.00000 -0.00475 -0.00526 -0.01783 D71 3.14099 -0.00025 0.00000 -0.01215 -0.01343 3.12757 D72 -0.09761 0.00045 0.00000 0.02754 0.02840 -0.06922 D73 1.83422 -0.00010 0.00000 -0.00595 -0.00558 1.82864 D74 -1.47155 -0.00066 0.00000 -0.08580 -0.08828 -1.55983 D75 -2.02607 0.00076 0.00000 0.02342 0.02369 -2.00238 D76 -0.09424 0.00021 0.00000 -0.01007 -0.01029 -0.10453 D77 2.88318 -0.00035 0.00000 -0.08992 -0.09299 2.79019 D78 1.88292 -0.00015 0.00000 -0.01678 -0.01595 1.86697 D79 -2.46844 -0.00071 0.00000 -0.05027 -0.04992 -2.51836 D80 0.50898 -0.00127 0.00000 -0.13012 -0.13263 0.37635 D81 -1.94073 -0.00098 0.00000 -0.01063 -0.01117 -1.95190 D82 1.18627 -0.00044 0.00000 0.00950 0.00941 1.19567 D83 0.08920 -0.00035 0.00000 0.00708 0.00699 0.09619 D84 -3.06698 0.00019 0.00000 0.02721 0.02757 -3.03942 D85 2.51155 0.00015 0.00000 0.05375 0.05315 2.56471 D86 -0.64463 0.00068 0.00000 0.07389 0.07373 -0.57090 D87 1.94470 -0.00057 0.00000 -0.00418 -0.00514 1.93957 D88 -1.21258 -0.00034 0.00000 0.00554 0.00558 -1.20700 D89 0.07080 -0.00013 0.00000 0.00925 0.00968 0.08048 D90 -3.08647 0.00010 0.00000 0.01897 0.02039 -3.06609 D91 -2.90838 -0.00011 0.00000 0.07245 0.06902 -2.83936 D92 0.21753 0.00011 0.00000 0.08217 0.07973 0.29726 Item Value Threshold Converged? Maximum Force 0.004138 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.174149 0.001800 NO RMS Displacement 0.034548 0.001200 NO Predicted change in Energy=-2.950630D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407314 -1.080392 1.115014 2 6 0 -0.199331 -0.465543 -0.122892 3 6 0 -1.197935 0.386085 -0.623699 4 6 0 -2.631999 0.051188 -0.341976 5 6 0 -2.858994 -0.548607 1.035621 6 6 0 -1.615889 -0.919466 1.757577 7 8 0 1.234724 2.089633 1.304451 8 6 0 -0.956473 1.927855 0.416786 9 6 0 -1.015889 1.647066 1.802460 10 6 0 0.484728 2.286979 0.142877 11 8 0 1.076825 2.697393 -0.842815 12 6 0 0.344869 1.681775 2.337756 13 8 0 0.874096 1.457454 3.415931 14 1 0 -1.726894 2.503955 -0.119067 15 1 0 -1.881630 1.636632 2.472339 16 1 0 -3.273190 0.964289 -0.463354 17 1 0 -2.964604 -0.682640 -1.127579 18 1 0 -3.459293 0.159393 1.669554 19 1 0 -3.484129 -1.480921 0.931579 20 1 0 -1.029800 0.809507 -1.638757 21 1 0 0.786044 -0.520351 -0.611461 22 1 0 0.434169 -1.584807 1.616755 23 1 0 -1.738122 -1.206664 2.815250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397751 0.000000 3 C 2.408062 1.404738 0.000000 4 C 2.890073 2.496574 1.499355 0.000000 5 C 2.509947 2.902216 2.527075 1.519558 0.000000 6 C 1.378202 2.397676 2.747658 2.526415 1.484609 7 O 3.575085 3.259255 3.540857 4.670924 4.877613 8 C 3.136662 2.567658 1.875624 2.627734 3.183615 9 C 2.877842 2.972685 2.740339 3.123659 2.967500 10 C 3.616625 2.848674 2.651865 3.866243 4.474150 11 O 4.506376 3.485832 3.250337 4.583516 5.436517 12 C 3.112948 3.310878 3.581797 4.324526 4.115203 13 O 3.657445 4.168145 4.664736 5.328429 4.860671 14 H 4.013950 3.339368 2.240496 2.623922 3.454431 15 H 3.376116 3.739584 3.408336 3.316181 2.791893 16 H 3.858136 3.407190 2.160257 1.122324 2.169641 17 H 3.424495 2.950129 2.125367 1.125301 2.169921 18 H 3.340533 3.772367 3.228643 2.177700 1.124052 19 H 3.108193 3.596220 3.336358 2.166893 1.127310 20 H 3.397420 2.147854 1.112608 2.196299 3.513221 21 H 2.172202 1.101212 2.181272 3.475960 3.999997 22 H 1.101940 2.163434 3.401149 3.989298 3.500907 23 H 2.162822 3.398502 3.828188 3.514155 2.203740 6 7 8 9 10 6 C 0.000000 7 O 4.169651 0.000000 8 C 3.215553 2.369698 0.000000 9 C 2.636114 2.347155 1.415084 0.000000 10 C 4.159464 1.396672 1.510317 2.327134 0.000000 11 O 5.205230 2.237198 2.512586 3.532721 1.220905 12 C 3.308721 1.423344 2.333275 1.462672 2.281080 13 O 3.820983 2.233395 3.545015 2.492245 3.398912 14 H 3.905627 3.311986 1.101172 2.220822 2.237626 15 H 2.667421 3.358695 2.272889 1.094694 3.383637 16 H 3.350778 4.971199 2.659000 3.270398 4.029761 17 H 3.193626 5.588794 3.637627 4.220207 4.725525 18 H 2.137714 5.088509 3.310738 2.863749 4.734202 19 H 2.118448 5.929204 4.274787 4.078595 5.529100 20 H 3.855896 3.928010 2.341225 3.541704 2.766033 21 H 3.397193 3.268646 3.176062 3.711020 2.922485 22 H 2.159919 3.773583 3.963913 3.547133 4.143139 23 H 1.102767 4.688912 4.023532 3.113059 4.928304 11 12 13 14 15 11 O 0.000000 12 C 3.418080 0.000000 13 O 4.440210 1.221828 0.000000 14 H 2.902081 3.317252 4.511821 0.000000 15 H 4.568142 2.231020 2.918304 2.737075 0.000000 16 H 4.697901 4.631560 5.700180 2.209103 3.317646 17 H 5.276254 5.343371 6.321322 3.564184 4.417156 18 H 5.773198 4.151601 4.849027 3.420137 2.305584 19 H 6.434989 5.161512 5.813792 4.480063 3.828978 20 H 2.938623 4.296885 5.440085 2.380452 4.279119 21 H 3.239129 3.707004 4.487690 3.962794 4.612904 22 H 4.979933 3.346397 3.561731 4.939762 4.058647 23 H 6.045414 3.593039 3.779157 4.730648 2.867492 16 17 18 19 20 16 H 0.000000 17 H 1.802442 0.000000 18 H 2.287310 2.962717 0.000000 19 H 2.823010 2.268765 1.798847 0.000000 20 H 2.537386 2.496251 4.155719 4.228051 0.000000 21 H 4.324751 3.789468 4.867028 4.640909 2.474095 22 H 4.956738 4.460598 4.266622 3.979110 4.298174 23 H 4.221222 4.162303 2.478136 2.583016 4.940126 21 22 23 21 H 0.000000 22 H 2.494360 0.000000 23 H 4.311008 2.509628 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104984 0.779711 1.414870 2 6 0 -0.739013 -0.569274 1.411116 3 6 0 -1.003187 -1.331511 0.261118 4 6 0 -2.244268 -1.033752 -0.525725 5 6 0 -2.593234 0.444261 -0.578223 6 6 0 -1.800441 1.296659 0.343168 7 8 0 2.208999 0.157895 0.226552 8 6 0 0.339265 -0.749186 -0.912204 9 6 0 0.323852 0.655814 -1.080136 10 6 0 1.602622 -1.045835 -0.139555 11 8 0 2.159502 -2.078573 0.198000 12 6 0 1.439718 1.222034 -0.322741 13 8 0 1.851684 2.343125 -0.065249 14 1 0 0.059922 -1.458285 -1.707015 15 1 0 -0.224187 1.262115 -1.808428 16 1 0 -2.144781 -1.432562 -1.570074 17 1 0 -3.089381 -1.599531 -0.044082 18 1 0 -2.481573 0.829064 -1.628439 19 1 0 -3.680975 0.574268 -0.312245 20 1 0 -0.757471 -2.415384 0.313476 21 1 0 -0.116845 -0.978022 2.222595 22 1 0 -0.731343 1.439447 2.214502 23 1 0 -1.916814 2.385773 0.215163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2696151 0.8113725 0.6245559 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 465.5798898068 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) = -0.408803385155E-01 A.U. after 15 cycles Convg = 0.3549D-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 -0.004889174 -0.002330211 0.009525422 2 6 0.000104578 -0.000463960 -0.006163375 3 6 0.001253457 -0.000956417 -0.006284157 4 6 -0.000168819 -0.001260231 0.000471814 5 6 0.001515414 -0.000375041 0.002592609 6 6 0.005004609 0.008536782 -0.003388128 7 8 0.000719300 0.000180642 0.000268518 8 6 0.000742039 0.003462031 0.006063205 9 6 -0.009760434 -0.007140670 0.000039775 10 6 0.000414947 -0.001317287 0.001746889 11 8 0.000058383 -0.000368626 -0.000118498 12 6 0.003328516 -0.000192279 -0.000148319 13 8 -0.000076261 0.000507243 -0.000056273 14 1 -0.001803408 0.001824989 0.001017045 15 1 0.003014446 -0.001246195 -0.006352530 16 1 0.000118753 -0.000016542 -0.000299222 17 1 -0.000269893 -0.000245609 0.000247906 18 1 0.000271045 0.000453279 0.000102646 19 1 0.000323569 -0.000136138 0.000359782 20 1 -0.000180597 0.000928660 0.001047257 21 1 -0.000174329 0.000032898 -0.000255212 22 1 -0.000271711 -0.000239733 0.000438442 23 1 0.000725569 0.000362412 -0.000855597 ------------------------------------------------------------------- Cartesian Forces: Max 0.009760434 RMS 0.002940488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006009911 RMS 0.001212079 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 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 --- -0.04737 -0.00521 0.00434 0.00673 0.00795 Eigenvalues --- 0.01031 0.01159 0.01219 0.01321 0.01672 Eigenvalues --- 0.01838 0.02145 0.02292 0.02712 0.03033 Eigenvalues --- 0.03132 0.03331 0.03496 0.03755 0.04056 Eigenvalues --- 0.04372 0.04473 0.04548 0.04821 0.04940 Eigenvalues --- 0.05661 0.06859 0.07586 0.07914 0.08482 Eigenvalues --- 0.09955 0.10132 0.10874 0.11362 0.11929 Eigenvalues --- 0.13088 0.14625 0.16006 0.16279 0.23583 Eigenvalues --- 0.26146 0.32630 0.32834 0.34962 0.36099 Eigenvalues --- 0.37516 0.37855 0.39965 0.40149 0.40698 Eigenvalues --- 0.40844 0.40932 0.41556 0.41933 0.43775 Eigenvalues --- 0.46030 0.46764 0.48582 0.53560 0.63688 Eigenvalues --- 0.71068 1.19663 1.20708 Eigenvectors required to have negative eigenvalues: R8 D17 D23 D25 D24 1 -0.69449 -0.19268 0.18615 0.15764 0.15606 D80 D85 D20 R16 A36 1 0.15178 -0.13724 -0.12211 -0.12148 0.12136 RFO step: Lambda0=3.302891370D-04 Lambda=-9.14546982D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.04539232 RMS(Int)= 0.00137069 Iteration 2 RMS(Cart)= 0.00135442 RMS(Int)= 0.00066694 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00066693 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64137 0.00601 0.00000 0.00002 0.00080 2.64217 R2 2.60442 -0.00508 0.00000 0.00240 0.00420 2.60863 R3 6.37994 -0.00190 0.00000 0.13721 0.13555 6.51548 R4 2.08236 0.00010 0.00000 -0.00104 -0.00104 2.08132 R5 2.65457 0.00077 0.00000 0.01382 0.01435 2.66892 R6 2.08099 -0.00004 0.00000 -0.00028 -0.00028 2.08071 R7 2.83337 0.00056 0.00000 0.00117 0.00095 2.83432 R8 3.54442 0.00431 0.00000 0.02594 0.02590 3.57032 R9 2.10252 -0.00063 0.00000 -0.00519 -0.00519 2.09734 R10 2.87155 0.00067 0.00000 0.00350 0.00298 2.87452 R11 2.12089 -0.00005 0.00000 0.00024 0.00024 2.12113 R12 2.12651 0.00007 0.00000 -0.00030 -0.00030 2.12621 R13 2.80551 -0.00274 0.00000 0.00301 0.00278 2.80829 R14 2.12415 0.00020 0.00000 0.00003 0.00003 2.12418 R15 2.13031 -0.00010 0.00000 -0.00117 -0.00117 2.12914 R16 4.98153 -0.00358 0.00000 -0.18133 -0.18329 4.79824 R17 5.04070 -0.00239 0.00000 -0.00150 0.00117 5.04186 R18 2.08393 -0.00100 0.00000 -0.00080 -0.00080 2.08313 R19 2.63933 -0.00021 0.00000 0.00220 0.00204 2.64137 R20 2.68973 -0.00066 0.00000 -0.00453 -0.00480 2.68493 R21 2.67412 -0.00384 0.00000 -0.00678 -0.00661 2.66751 R22 2.85409 0.00059 0.00000 -0.00654 -0.00642 2.84766 R23 2.08091 0.00172 0.00000 0.00300 0.00300 2.08391 R24 2.76405 0.00333 0.00000 0.01286 0.01283 2.77688 R25 2.06867 -0.00458 0.00000 -0.00663 -0.00569 2.06298 R26 2.30718 0.00000 0.00000 -0.00042 -0.00042 2.30676 R27 2.30892 -0.00018 0.00000 -0.00064 -0.00064 2.30828 A1 2.08522 -0.00036 0.00000 -0.01047 -0.01138 2.07384 A2 1.63788 -0.00041 0.00000 -0.00530 -0.00545 1.63243 A3 2.08402 0.00041 0.00000 0.00951 0.00942 2.09344 A4 2.10693 -0.00011 0.00000 -0.00323 -0.00286 2.10407 A5 2.11625 0.00069 0.00000 0.01938 0.01811 2.13435 A6 2.06763 -0.00112 0.00000 -0.00070 -0.00152 2.06611 A7 2.09923 0.00067 0.00000 0.00201 0.00218 2.10141 A8 2.10378 0.00030 0.00000 -0.00535 -0.00498 2.09880 A9 2.06863 -0.00066 0.00000 -0.02307 -0.02345 2.04518 A10 1.78140 0.00047 0.00000 0.01421 0.01508 1.79649 A11 2.03594 0.00012 0.00000 0.00824 0.00860 2.04453 A12 1.77471 -0.00168 0.00000 0.00581 0.00518 1.77988 A13 1.98336 0.00082 0.00000 0.01168 0.01166 1.99503 A14 1.74551 0.00080 0.00000 -0.01525 -0.01522 1.73029 A15 1.98382 -0.00053 0.00000 -0.00085 -0.00111 1.98272 A16 1.92238 0.00007 0.00000 -0.00526 -0.00525 1.91713 A17 1.87253 0.00037 0.00000 0.00441 0.00455 1.87709 A18 1.91117 -0.00013 0.00000 0.00108 0.00117 1.91234 A19 1.90853 0.00037 0.00000 -0.00050 -0.00045 1.90808 A20 1.86104 -0.00011 0.00000 0.00135 0.00131 1.86236 A21 1.99806 0.00083 0.00000 -0.00853 -0.00881 1.98925 A22 1.92031 -0.00028 0.00000 -0.00299 -0.00291 1.91740 A23 1.90245 0.00001 0.00000 0.00649 0.00658 1.90904 A24 1.90738 -0.00043 0.00000 0.00342 0.00354 1.91092 A25 1.87823 -0.00046 0.00000 0.00101 0.00103 1.87927 A26 1.85127 0.00030 0.00000 0.00144 0.00140 1.85267 A27 2.13733 0.00126 0.00000 -0.00831 -0.00968 2.12765 A28 1.49274 0.00245 0.00000 0.05893 0.06053 1.55327 A29 2.11059 -0.00099 0.00000 -0.00172 -0.00105 2.10954 A30 1.52644 -0.00091 0.00000 0.01758 0.01702 1.54345 A31 1.37710 -0.00163 0.00000 -0.01001 -0.00831 1.36879 A32 2.02490 -0.00037 0.00000 0.00437 0.00425 2.02915 A33 1.83637 -0.00082 0.00000 -0.04487 -0.04523 1.79114 A34 1.55232 0.00028 0.00000 -0.02606 -0.02591 1.52641 A35 1.88445 -0.00119 0.00000 -0.00083 -0.00093 1.88353 A36 1.95487 -0.00005 0.00000 -0.01662 -0.01726 1.93761 A37 1.79025 -0.00107 0.00000 -0.02950 -0.02927 1.76098 A38 1.64088 0.00107 0.00000 0.02582 0.02566 1.66654 A39 1.83883 0.00035 0.00000 0.00849 0.00813 1.84696 A40 2.15429 -0.00122 0.00000 -0.02330 -0.02306 2.13123 A41 2.04313 0.00087 0.00000 0.02874 0.02913 2.07227 A42 1.75796 0.00136 0.00000 0.03160 0.03155 1.78951 A43 1.81428 -0.00148 0.00000 -0.07163 -0.07179 1.74249 A44 1.89083 -0.00027 0.00000 -0.00833 -0.00818 1.88264 A45 2.25791 -0.00151 0.00000 -0.04801 -0.04921 2.20871 A46 2.10834 0.00150 0.00000 0.04212 0.04116 2.14950 A47 1.90497 0.00093 0.00000 -0.00172 -0.00144 1.90353 A48 2.04713 -0.00045 0.00000 -0.00197 -0.00211 2.04502 A49 2.33107 -0.00048 0.00000 0.00365 0.00351 2.33458 A50 1.89942 0.00025 0.00000 0.00196 0.00200 1.90142 A51 2.00692 -0.00021 0.00000 0.00212 0.00209 2.00901 A52 2.37684 -0.00005 0.00000 -0.00407 -0.00409 2.37274 A53 1.50550 0.00204 0.00000 -0.01925 -0.01989 1.48561 A54 4.82366 0.00104 0.00000 0.11511 0.11440 4.93806 D1 0.08603 0.00012 0.00000 -0.01455 -0.01444 0.07158 D2 3.05903 -0.00086 0.00000 -0.04192 -0.04164 3.01740 D3 -0.67101 0.00141 0.00000 0.04892 0.04739 -0.62362 D4 2.30200 0.00043 0.00000 0.02156 0.02019 2.32219 D5 -2.92947 0.00064 0.00000 0.02318 0.02322 -2.90625 D6 0.04354 -0.00034 0.00000 -0.00419 -0.00398 0.03957 D7 0.38765 0.00078 0.00000 0.07718 0.07701 0.46466 D8 -1.08050 0.00046 0.00000 0.01683 0.01749 -1.06300 D9 -2.91435 0.00003 0.00000 0.03407 0.03387 -2.88049 D10 -2.88173 0.00029 0.00000 0.03987 0.04001 -2.84172 D11 1.93330 -0.00002 0.00000 -0.02048 -0.01950 1.91380 D12 0.09945 -0.00046 0.00000 -0.00324 -0.00313 0.09632 D13 0.16284 -0.00049 0.00000 -0.03783 -0.03829 0.12456 D14 -1.73478 -0.00009 0.00000 -0.03382 -0.03428 -1.76906 D15 2.22560 0.00022 0.00000 -0.01445 -0.01460 2.21100 D16 0.32798 0.00062 0.00000 -0.01044 -0.01059 0.31738 D17 -0.60659 -0.00035 0.00000 -0.04650 -0.04632 -0.65291 D18 1.32378 -0.00238 0.00000 -0.04002 -0.04051 1.28326 D19 -3.07745 -0.00110 0.00000 -0.04642 -0.04611 -3.12357 D20 2.70404 0.00059 0.00000 -0.01979 -0.01989 2.68415 D21 -1.64878 -0.00143 0.00000 -0.01331 -0.01408 -1.66285 D22 0.23318 -0.00015 0.00000 -0.01971 -0.01968 0.21350 D23 0.63476 0.00038 0.00000 0.05036 0.05047 0.68523 D24 2.78671 -0.00013 0.00000 0.04714 0.04721 2.83392 D25 -1.47738 -0.00002 0.00000 0.04845 0.04854 -1.42884 D26 -1.29933 0.00119 0.00000 0.03912 0.03893 -1.26041 D27 0.85262 0.00069 0.00000 0.03590 0.03566 0.88829 D28 2.87171 0.00080 0.00000 0.03721 0.03700 2.90872 D29 3.12482 0.00087 0.00000 0.04953 0.04964 -3.10873 D30 -1.00641 0.00036 0.00000 0.04631 0.04637 -0.96004 D31 1.01268 0.00047 0.00000 0.04762 0.04771 1.06039 D32 -0.96283 -0.00002 0.00000 -0.01707 -0.01652 -0.97935 D33 1.00080 -0.00021 0.00000 -0.02971 -0.02881 0.97199 D34 3.07562 0.00079 0.00000 0.00190 0.00268 3.07830 D35 1.18180 -0.00121 0.00000 -0.03456 -0.03431 1.14749 D36 -3.13776 -0.00140 0.00000 -0.04719 -0.04660 3.09883 D37 -1.06294 -0.00040 0.00000 -0.01559 -0.01511 -1.07805 D38 -3.06128 -0.00059 0.00000 -0.02525 -0.02526 -3.08654 D39 -1.09765 -0.00078 0.00000 -0.03789 -0.03755 -1.13520 D40 0.97717 0.00022 0.00000 -0.00629 -0.00606 0.97111 D41 -0.18054 -0.00014 0.00000 0.00078 0.00060 -0.17994 D42 1.97524 -0.00031 0.00000 -0.00335 -0.00344 1.97180 D43 -2.28475 -0.00010 0.00000 0.00043 0.00038 -2.28437 D44 -2.33861 0.00025 0.00000 0.00743 0.00735 -2.33126 D45 -0.18283 0.00008 0.00000 0.00330 0.00331 -0.17952 D46 1.84037 0.00029 0.00000 0.00708 0.00713 1.84749 D47 1.91131 0.00025 0.00000 0.00548 0.00536 1.91667 D48 -2.21610 0.00008 0.00000 0.00135 0.00132 -2.21478 D49 -0.19290 0.00028 0.00000 0.00513 0.00513 -0.18776 D50 -0.31559 -0.00105 0.00000 -0.06821 -0.06820 -0.38379 D51 1.13417 0.00112 0.00000 0.01438 0.01515 1.14933 D52 1.52524 0.00016 0.00000 0.00939 0.00863 1.53387 D53 2.97907 -0.00027 0.00000 -0.02662 -0.02654 2.95252 D54 -2.47830 -0.00096 0.00000 -0.06075 -0.06075 -2.53905 D55 -1.02853 0.00121 0.00000 0.02184 0.02260 -1.00593 D56 -0.63747 0.00025 0.00000 0.01686 0.01608 -0.62139 D57 0.81636 -0.00018 0.00000 -0.01916 -0.01910 0.79726 D58 1.80198 -0.00084 0.00000 -0.06473 -0.06477 1.73721 D59 -3.03144 0.00133 0.00000 0.01786 0.01858 -3.01286 D60 -2.64037 0.00037 0.00000 0.01287 0.01206 -2.62831 D61 -1.18655 -0.00006 0.00000 -0.02314 -0.02312 -1.20966 D62 1.08694 0.00000 0.00000 -0.03736 -0.03771 1.04922 D63 -0.87038 0.00027 0.00000 -0.01743 -0.01683 -0.88720 D64 -1.05710 -0.00113 0.00000 -0.02075 -0.02222 -1.07932 D65 -3.01441 -0.00085 0.00000 -0.00082 -0.00134 -3.01575 D66 -3.08680 -0.00042 0.00000 -0.02643 -0.02726 -3.11406 D67 1.23908 -0.00015 0.00000 -0.00650 -0.00638 1.23270 D68 -0.04773 0.00002 0.00000 0.00097 0.00087 -0.04687 D69 3.08898 -0.00005 0.00000 -0.00416 -0.00390 3.08508 D70 -0.01783 0.00039 0.00000 -0.00329 -0.00308 -0.02091 D71 3.12757 0.00060 0.00000 -0.00332 -0.00263 3.12494 D72 -0.06922 0.00066 0.00000 0.02703 0.02766 -0.04156 D73 1.82864 -0.00049 0.00000 -0.04119 -0.04099 1.78765 D74 -1.55983 -0.00152 0.00000 -0.09974 -0.09759 -1.65742 D75 -2.00238 0.00175 0.00000 0.06435 0.06496 -1.93742 D76 -0.10453 0.00060 0.00000 -0.00387 -0.00368 -0.10821 D77 2.79019 -0.00044 0.00000 -0.06242 -0.06028 2.72991 D78 1.86697 0.00126 0.00000 0.03239 0.03270 1.89967 D79 -2.51836 0.00012 0.00000 -0.03584 -0.03595 -2.55431 D80 0.37635 -0.00092 0.00000 -0.09439 -0.09255 0.28381 D81 -1.95190 0.00012 0.00000 0.03004 0.03056 -1.92134 D82 1.19567 0.00020 0.00000 0.03637 0.03646 1.23214 D83 0.09619 -0.00026 0.00000 0.00241 0.00238 0.09857 D84 -3.03942 -0.00017 0.00000 0.00874 0.00828 -3.03114 D85 2.56471 -0.00082 0.00000 0.00705 0.00805 2.57276 D86 -0.57090 -0.00073 0.00000 0.01338 0.01395 -0.55695 D87 1.93957 0.00023 0.00000 0.00644 0.00715 1.94672 D88 -1.20700 -0.00004 0.00000 0.00651 0.00659 -1.20041 D89 0.08048 -0.00057 0.00000 0.00431 0.00407 0.08455 D90 -3.06609 -0.00084 0.00000 0.00437 0.00351 -3.06258 D91 -2.83936 0.00084 0.00000 0.07123 0.07316 -2.76620 D92 0.29726 0.00057 0.00000 0.07129 0.07260 0.36986 Item Value Threshold Converged? Maximum Force 0.006010 0.000450 NO RMS Force 0.001212 0.000300 NO Maximum Displacement 0.239451 0.001800 NO RMS Displacement 0.045380 0.001200 NO Predicted change in Energy=-3.327037D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385760 -1.062468 1.100296 2 6 0 -0.199664 -0.467471 -0.151200 3 6 0 -1.201860 0.400800 -0.637401 4 6 0 -2.626633 0.034011 -0.345739 5 6 0 -2.835627 -0.535206 1.049309 6 6 0 -1.573715 -0.847033 1.769572 7 8 0 1.218140 2.003847 1.319577 8 6 0 -0.970655 1.948331 0.421494 9 6 0 -1.056327 1.638675 1.796030 10 6 0 0.480631 2.258334 0.159825 11 8 0 1.093487 2.674386 -0.810422 12 6 0 0.309678 1.605054 2.336606 13 8 0 0.822171 1.330743 3.410916 14 1 0 -1.741505 2.545005 -0.094108 15 1 0 -1.945666 1.712399 2.424850 16 1 0 -3.287699 0.929722 -0.489232 17 1 0 -2.944086 -0.728040 -1.110228 18 1 0 -3.452056 0.176251 1.663618 19 1 0 -3.433551 -1.487544 0.978810 20 1 0 -1.041390 0.847961 -1.640442 21 1 0 0.777573 -0.524115 -0.655330 22 1 0 0.458431 -1.559308 1.603830 23 1 0 -1.669948 -1.084521 2.841720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398176 0.000000 3 C 2.413869 1.412332 0.000000 4 C 2.883538 2.485861 1.499860 0.000000 5 C 2.506482 2.897260 2.527903 1.521132 0.000000 6 C 1.380427 2.391956 2.736583 2.521788 1.486082 7 O 3.467401 3.206364 3.500846 4.629882 4.790915 8 C 3.141303 2.599713 1.889330 2.644907 3.168632 9 C 2.868776 2.993565 2.734063 3.102898 2.906760 10 C 3.558489 2.826579 2.629977 3.854646 4.426354 11 O 4.450067 3.460936 3.235390 4.585499 5.403519 12 C 3.021220 3.277800 3.546786 4.276104 4.016315 13 O 3.539141 4.119028 4.620646 5.261959 4.736923 14 H 4.034663 3.384604 2.276839 2.674296 3.462976 15 H 3.447845 3.799526 3.413345 3.310116 2.781344 16 H 3.862211 3.406227 2.156952 1.122452 2.171978 17 H 3.397541 2.918815 2.129130 1.125140 2.170840 18 H 3.354687 3.779682 3.226220 2.176941 1.124069 19 H 3.079688 3.574283 3.340423 2.172711 1.126690 20 H 3.404590 2.157940 1.109862 2.202672 3.516702 21 H 2.173796 1.101066 2.184935 3.463519 3.995138 22 H 1.101388 2.169177 3.409062 3.982097 3.493865 23 H 2.163835 3.391174 3.811767 3.510876 2.207554 6 7 8 9 10 6 C 0.000000 7 O 4.015528 0.000000 8 C 3.161496 2.366529 0.000000 9 C 2.539120 2.352352 1.411586 0.000000 10 C 4.056467 1.397751 1.506919 2.328817 0.000000 11 O 5.115733 2.236528 2.511067 3.533835 1.220684 12 C 3.143473 1.420806 2.329108 1.469463 2.279118 13 O 3.630012 2.232389 3.540097 2.496284 3.398039 14 H 3.873936 3.324283 1.102757 2.205340 2.254894 15 H 2.668039 3.363962 2.240479 1.091684 3.363823 16 H 3.346162 4.972738 2.689922 3.271706 4.048061 17 H 3.191446 5.539971 3.661087 4.196582 4.718066 18 H 2.141612 5.026848 3.292490 2.809934 4.697072 19 H 2.120036 5.826162 4.264000 4.011519 5.479339 20 H 3.845071 3.899136 2.338247 3.526300 2.747118 21 H 3.393078 3.238047 3.213852 3.748335 2.914562 22 H 2.159727 3.654317 3.967838 3.543801 4.081670 23 H 1.102344 4.493995 3.942677 2.980905 4.795022 11 12 13 14 15 11 O 0.000000 12 C 3.414911 0.000000 13 O 4.438320 1.221490 0.000000 14 H 2.926948 3.316508 4.509109 0.000000 15 H 4.541900 2.259621 2.962923 2.660839 0.000000 16 H 4.726713 4.624127 5.680054 2.270678 3.302349 17 H 5.288514 5.283083 6.234101 3.632013 4.410143 18 H 5.746609 4.079832 4.759718 3.409777 2.282200 19 H 6.404458 5.041779 5.654118 4.502846 3.813721 20 H 2.929584 4.267960 5.405752 2.400264 4.253418 21 H 3.217804 3.701887 4.469546 4.010014 4.680335 22 H 4.914883 3.251503 3.427865 4.956621 4.142200 23 H 5.924871 3.377555 3.516837 4.668797 2.841226 16 17 18 19 20 16 H 0.000000 17 H 1.803297 0.000000 18 H 2.286809 2.961418 0.000000 19 H 2.831889 2.276071 1.799311 0.000000 20 H 2.525446 2.526887 4.144794 4.247057 0.000000 21 H 4.320610 3.754898 4.874196 4.618676 2.482269 22 H 4.960813 4.431054 4.278743 3.942502 4.309258 23 H 4.215393 4.167541 2.480601 2.596759 4.921315 21 22 23 21 H 0.000000 22 H 2.505451 0.000000 23 H 4.305087 2.507546 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043697 0.762634 1.423356 2 6 0 -0.713998 -0.596112 1.421330 3 6 0 -0.986207 -1.351208 0.259257 4 6 0 -2.248591 -1.032018 -0.485111 5 6 0 -2.557035 0.456054 -0.551047 6 6 0 -1.697101 1.290533 0.327927 7 8 0 2.161132 0.181615 0.234091 8 6 0 0.341238 -0.761321 -0.948837 9 6 0 0.288734 0.639558 -1.114232 10 6 0 1.591780 -1.034600 -0.153684 11 8 0 2.170978 -2.054353 0.184996 12 6 0 1.377729 1.228161 -0.322424 13 8 0 1.751999 2.358009 -0.047827 14 1 0 0.064598 -1.457853 -1.757779 15 1 0 -0.236963 1.181881 -1.902459 16 1 0 -2.194103 -1.451105 -1.524965 17 1 0 -3.092652 -1.564568 0.034399 18 1 0 -2.471041 0.817202 -1.612041 19 1 0 -3.627839 0.629759 -0.246684 20 1 0 -0.732481 -2.431341 0.286299 21 1 0 -0.092140 -1.019794 2.225154 22 1 0 -0.649761 1.422781 2.212074 23 1 0 -1.757590 2.380778 0.176701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2645478 0.8370333 0.6409800 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 467.3789902605 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) = -0.431940411340E-01 A.U. after 15 cycles Convg = 0.2987D-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 -0.000380137 0.002639346 0.001468542 2 6 -0.000149696 0.001396987 -0.001299863 3 6 0.001613933 -0.001690329 -0.001026941 4 6 -0.001067231 0.000483157 0.000208000 5 6 0.002123999 0.000974735 0.002134000 6 6 0.000030438 0.012030090 -0.000981673 7 8 0.000193696 -0.000551272 0.000442667 8 6 -0.001565398 -0.001372432 -0.005382719 9 6 -0.004881930 -0.012627485 0.004735605 10 6 -0.000102695 0.001393541 0.000899995 11 8 0.000371926 -0.000555725 -0.000513578 12 6 -0.001393685 0.001155391 0.001829221 13 8 0.000185595 0.000219459 0.000495073 14 1 0.000950117 0.000792019 -0.000324577 15 1 0.003647410 -0.002784133 -0.001089004 16 1 -0.000001481 -0.000160380 -0.000072618 17 1 -0.000001323 -0.000086410 0.000275904 18 1 0.000254866 -0.000001695 0.000123120 19 1 0.000352502 -0.000060071 -0.000191670 20 1 -0.000205233 -0.000009591 -0.000214159 21 1 -0.000479695 -0.000692349 -0.000388655 22 1 0.000017014 -0.000918841 -0.000434371 23 1 0.000487007 0.000425985 -0.000692299 ------------------------------------------------------------------- Cartesian Forces: Max 0.012627485 RMS 0.002564144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006817180 RMS 0.000990216 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 --- -0.04900 -0.00475 0.00437 0.00664 0.00801 Eigenvalues --- 0.01065 0.01180 0.01221 0.01301 0.01676 Eigenvalues --- 0.01856 0.02217 0.02491 0.02693 0.03036 Eigenvalues --- 0.03101 0.03428 0.03518 0.03930 0.04055 Eigenvalues --- 0.04375 0.04416 0.04612 0.04848 0.04929 Eigenvalues --- 0.05628 0.07032 0.07567 0.07912 0.08480 Eigenvalues --- 0.10024 0.10133 0.10845 0.11258 0.11795 Eigenvalues --- 0.13057 0.14576 0.15870 0.16258 0.22656 Eigenvalues --- 0.26116 0.32563 0.32823 0.34901 0.36073 Eigenvalues --- 0.37523 0.37909 0.39964 0.40147 0.40601 Eigenvalues --- 0.40841 0.40925 0.41550 0.41902 0.43787 Eigenvalues --- 0.45978 0.46534 0.48405 0.53256 0.63537 Eigenvalues --- 0.71158 1.19663 1.20710 Eigenvectors required to have negative eigenvalues: R8 D17 D23 R16 D25 1 -0.67563 -0.19633 0.19125 -0.19106 0.16594 D24 D85 R3 D20 D7 1 0.16294 -0.13141 0.12943 -0.12403 0.12366 RFO step: Lambda0=7.636547204D-05 Lambda=-9.70649808D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.03831591 RMS(Int)= 0.00153503 Iteration 2 RMS(Cart)= 0.00173557 RMS(Int)= 0.00050504 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00050503 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64217 0.00051 0.00000 -0.00934 -0.00900 2.63317 R2 2.60863 -0.00006 0.00000 0.01107 0.01228 2.62091 R3 6.51548 -0.00157 0.00000 0.09811 0.09630 6.61179 R4 2.08132 0.00023 0.00000 -0.00121 -0.00121 2.08011 R5 2.66892 -0.00137 0.00000 -0.00202 -0.00171 2.66721 R6 2.08071 -0.00021 0.00000 -0.00061 -0.00061 2.08010 R7 2.83432 0.00021 0.00000 -0.00632 -0.00614 2.82818 R8 3.57032 -0.00133 0.00000 0.06892 0.06911 3.63943 R9 2.09734 0.00016 0.00000 -0.00178 -0.00178 2.09555 R10 2.87452 0.00026 0.00000 0.00112 0.00107 2.87559 R11 2.12113 -0.00012 0.00000 -0.00131 -0.00131 2.11981 R12 2.12621 -0.00013 0.00000 -0.00013 -0.00013 2.12608 R13 2.80829 -0.00233 0.00000 0.00398 0.00373 2.81202 R14 2.12418 -0.00007 0.00000 -0.00144 -0.00144 2.12274 R15 2.12914 -0.00012 0.00000 -0.00072 -0.00072 2.12842 R16 4.79824 -0.00682 0.00000 -0.22276 -0.22211 4.57614 R17 5.04186 -0.00445 0.00000 -0.01967 -0.01938 5.02248 R18 2.08313 -0.00081 0.00000 -0.00094 -0.00094 2.08218 R19 2.64137 0.00111 0.00000 0.00443 0.00416 2.64553 R20 2.68493 0.00034 0.00000 -0.00399 -0.00423 2.68070 R21 2.66751 0.00492 0.00000 0.00991 0.00986 2.67737 R22 2.84766 0.00039 0.00000 0.00117 0.00126 2.84893 R23 2.08391 -0.00008 0.00000 -0.00352 -0.00352 2.08039 R24 2.77688 -0.00062 0.00000 0.00084 0.00096 2.77785 R25 2.06298 -0.00246 0.00000 0.00389 0.00544 2.06843 R26 2.30676 0.00041 0.00000 0.00000 0.00000 2.30676 R27 2.30828 0.00046 0.00000 -0.00025 -0.00025 2.30803 A1 2.07384 0.00001 0.00000 -0.01105 -0.01111 2.06274 A2 1.63243 0.00121 0.00000 0.01795 0.01766 1.65009 A3 2.09344 -0.00012 0.00000 0.00611 0.00556 2.09899 A4 2.10407 0.00019 0.00000 0.00356 0.00413 2.10820 A5 2.13435 0.00024 0.00000 0.00681 0.00634 2.14069 A6 2.06611 -0.00020 0.00000 -0.00398 -0.00387 2.06224 A7 2.10141 0.00006 0.00000 0.00382 0.00370 2.10511 A8 2.09880 0.00018 0.00000 0.00350 0.00336 2.10215 A9 2.04518 0.00063 0.00000 0.02530 0.02452 2.06970 A10 1.79649 0.00021 0.00000 -0.02863 -0.02772 1.76877 A11 2.04453 -0.00054 0.00000 -0.00018 -0.00043 2.04410 A12 1.77988 -0.00176 0.00000 -0.02986 -0.02994 1.74995 A13 1.99503 0.00031 0.00000 0.00435 0.00407 1.99909 A14 1.73029 0.00092 0.00000 0.01311 0.01302 1.74330 A15 1.98272 -0.00077 0.00000 -0.01125 -0.01071 1.97201 A16 1.91713 0.00058 0.00000 0.00758 0.00738 1.92452 A17 1.87709 0.00002 0.00000 -0.00142 -0.00159 1.87550 A18 1.91234 0.00032 0.00000 0.00651 0.00635 1.91869 A19 1.90808 -0.00001 0.00000 -0.00146 -0.00165 1.90644 A20 1.86236 -0.00011 0.00000 0.00050 0.00058 1.86294 A21 1.98925 0.00080 0.00000 -0.00318 -0.00310 1.98615 A22 1.91740 0.00061 0.00000 0.00342 0.00342 1.92082 A23 1.90904 -0.00103 0.00000 -0.00420 -0.00425 1.90478 A24 1.91092 -0.00073 0.00000 0.00025 0.00027 1.91118 A25 1.87927 0.00002 0.00000 0.00166 0.00158 1.88085 A26 1.85267 0.00028 0.00000 0.00238 0.00240 1.85507 A27 2.12765 -0.00002 0.00000 0.00327 0.00221 2.12986 A28 1.55327 0.00149 0.00000 0.05151 0.05273 1.60600 A29 2.10954 0.00003 0.00000 -0.00707 -0.00655 2.10298 A30 1.54345 -0.00030 0.00000 0.01140 0.01055 1.55400 A31 1.36879 -0.00019 0.00000 0.00396 0.00458 1.37337 A32 2.02915 -0.00009 0.00000 -0.00144 -0.00137 2.02778 A33 1.79114 -0.00086 0.00000 -0.03799 -0.03827 1.75286 A34 1.52641 -0.00087 0.00000 -0.03730 -0.03718 1.48922 A35 1.88353 0.00098 0.00000 0.00210 0.00189 1.88542 A36 1.93761 0.00028 0.00000 -0.00647 -0.00683 1.93078 A37 1.76098 0.00055 0.00000 0.00051 0.00095 1.76192 A38 1.66654 -0.00017 0.00000 -0.00430 -0.00429 1.66226 A39 1.84696 -0.00103 0.00000 -0.00634 -0.00635 1.84061 A40 2.13123 0.00048 0.00000 0.01102 0.01122 2.14245 A41 2.07227 0.00013 0.00000 0.00266 0.00237 2.07463 A42 1.78951 -0.00072 0.00000 0.01667 0.01581 1.80532 A43 1.74249 0.00043 0.00000 -0.02683 -0.02690 1.71559 A44 1.88264 0.00026 0.00000 0.00483 0.00449 1.88714 A45 2.20871 0.00061 0.00000 -0.00054 -0.00308 2.20563 A46 2.14950 -0.00124 0.00000 -0.03406 -0.03636 2.11314 A47 1.90353 -0.00002 0.00000 0.00251 0.00265 1.90618 A48 2.04502 -0.00008 0.00000 -0.00428 -0.00435 2.04067 A49 2.33458 0.00009 0.00000 0.00174 0.00167 2.33625 A50 1.90142 -0.00018 0.00000 -0.00163 -0.00140 1.90002 A51 2.00901 0.00006 0.00000 0.00399 0.00387 2.01288 A52 2.37274 0.00012 0.00000 -0.00234 -0.00246 2.37028 A53 1.48561 -0.00093 0.00000 -0.05776 -0.05717 1.42844 A54 4.93806 0.00100 0.00000 0.09631 0.09756 5.03562 D1 0.07158 -0.00026 0.00000 -0.04080 -0.04062 0.03096 D2 3.01740 -0.00001 0.00000 -0.02129 -0.02101 2.99639 D3 -0.62362 0.00039 0.00000 -0.00468 -0.00509 -0.62872 D4 2.32219 0.00065 0.00000 0.01483 0.01452 2.33671 D5 -2.90625 -0.00083 0.00000 -0.03162 -0.03154 -2.93779 D6 0.03957 -0.00057 0.00000 -0.01211 -0.01192 0.02764 D7 0.46466 -0.00013 0.00000 0.04449 0.04471 0.50937 D8 -1.06300 -0.00071 0.00000 -0.00093 -0.00064 -1.06364 D9 -2.88049 -0.00062 0.00000 0.01303 0.01296 -2.86753 D10 -2.84172 0.00040 0.00000 0.03549 0.03570 -2.80602 D11 1.91380 -0.00018 0.00000 -0.00993 -0.00964 1.90416 D12 0.09632 -0.00009 0.00000 0.00403 0.00395 0.10027 D13 0.12456 -0.00058 0.00000 -0.03489 -0.03526 0.08929 D14 -1.76906 -0.00099 0.00000 -0.04210 -0.04233 -1.81139 D15 2.21100 0.00025 0.00000 -0.00722 -0.00694 2.20406 D16 0.31738 -0.00015 0.00000 -0.01442 -0.01400 0.30338 D17 -0.65291 0.00054 0.00000 0.02190 0.02221 -0.63071 D18 1.28326 -0.00118 0.00000 -0.02123 -0.02137 1.26189 D19 -3.12357 -0.00017 0.00000 -0.02312 -0.02283 3.13679 D20 2.68415 0.00030 0.00000 0.00238 0.00259 2.68674 D21 -1.66285 -0.00142 0.00000 -0.04075 -0.04099 -1.70385 D22 0.21350 -0.00041 0.00000 -0.04264 -0.04246 0.17105 D23 0.68523 -0.00059 0.00000 -0.01554 -0.01552 0.66970 D24 2.83392 -0.00029 0.00000 -0.00936 -0.00937 2.82455 D25 -1.42884 -0.00010 0.00000 -0.00558 -0.00567 -1.43451 D26 -1.26041 0.00001 0.00000 0.02700 0.02692 -1.23348 D27 0.88829 0.00031 0.00000 0.03318 0.03308 0.92137 D28 2.90872 0.00050 0.00000 0.03696 0.03678 2.94549 D29 -3.10873 -0.00023 0.00000 0.02621 0.02644 -3.08229 D30 -0.96004 0.00007 0.00000 0.03239 0.03259 -0.92744 D31 1.06039 0.00026 0.00000 0.03618 0.03629 1.09668 D32 -0.97935 -0.00019 0.00000 -0.02768 -0.02770 -1.00705 D33 0.97199 -0.00098 0.00000 -0.03694 -0.03685 0.93514 D34 3.07830 -0.00077 0.00000 -0.03525 -0.03537 3.04292 D35 1.14749 -0.00013 0.00000 -0.02313 -0.02248 1.12501 D36 3.09883 -0.00092 0.00000 -0.03239 -0.03163 3.06720 D37 -1.07805 -0.00071 0.00000 -0.03071 -0.03015 -1.10820 D38 -3.08654 -0.00002 0.00000 -0.02298 -0.02286 -3.10940 D39 -1.13520 -0.00081 0.00000 -0.03223 -0.03201 -1.16721 D40 0.97111 -0.00059 0.00000 -0.03055 -0.03053 0.94058 D41 -0.17994 0.00046 0.00000 0.02552 0.02539 -0.15455 D42 1.97180 0.00056 0.00000 0.02618 0.02612 1.99792 D43 -2.28437 0.00064 0.00000 0.02858 0.02850 -2.25588 D44 -2.33126 0.00002 0.00000 0.01874 0.01864 -2.31262 D45 -0.17952 0.00011 0.00000 0.01939 0.01937 -0.16015 D46 1.84749 0.00020 0.00000 0.02179 0.02175 1.86924 D47 1.91667 -0.00003 0.00000 0.01527 0.01526 1.93193 D48 -2.21478 0.00007 0.00000 0.01592 0.01599 -2.19879 D49 -0.18776 0.00016 0.00000 0.01832 0.01837 -0.16940 D50 -0.38379 0.00012 0.00000 -0.03681 -0.03705 -0.42084 D51 1.14933 0.00169 0.00000 0.03087 0.03165 1.18097 D52 1.53387 0.00166 0.00000 0.03435 0.03400 1.56787 D53 2.95252 0.00058 0.00000 -0.00605 -0.00599 2.94653 D54 -2.53905 -0.00070 0.00000 -0.03919 -0.03950 -2.57855 D55 -1.00593 0.00088 0.00000 0.02849 0.02920 -0.97673 D56 -0.62139 0.00084 0.00000 0.03197 0.03156 -0.58983 D57 0.79726 -0.00024 0.00000 -0.00843 -0.00844 0.78883 D58 1.73721 -0.00066 0.00000 -0.04302 -0.04332 1.69389 D59 -3.01286 0.00091 0.00000 0.02466 0.02538 -2.98748 D60 -2.62831 0.00088 0.00000 0.02814 0.02773 -2.60058 D61 -1.20966 -0.00020 0.00000 -0.01226 -0.01226 -1.22192 D62 1.04922 -0.00081 0.00000 -0.02972 -0.03009 1.01913 D63 -0.88720 -0.00102 0.00000 -0.03118 -0.03066 -0.91786 D64 -1.07932 -0.00074 0.00000 -0.03035 -0.03118 -1.11050 D65 -3.01575 -0.00095 0.00000 -0.03181 -0.03175 -3.04750 D66 -3.11406 -0.00050 0.00000 -0.02847 -0.02912 3.14000 D67 1.23270 -0.00071 0.00000 -0.02993 -0.02969 1.20301 D68 -0.04687 -0.00027 0.00000 -0.00700 -0.00675 -0.05361 D69 3.08508 -0.00012 0.00000 -0.00915 -0.00890 3.07618 D70 -0.02091 0.00032 0.00000 0.01521 0.01483 -0.00608 D71 3.12494 0.00027 0.00000 0.01145 0.01076 3.13569 D72 -0.04156 0.00019 0.00000 0.02949 0.03028 -0.01128 D73 1.78765 0.00046 0.00000 0.00812 0.00837 1.79602 D74 -1.65742 -0.00109 0.00000 -0.10158 -0.10195 -1.75937 D75 -1.93742 -0.00005 0.00000 0.03486 0.03522 -1.90220 D76 -0.10821 0.00022 0.00000 0.01349 0.01331 -0.09490 D77 2.72991 -0.00133 0.00000 -0.09622 -0.09702 2.63289 D78 1.89967 0.00051 0.00000 0.02559 0.02615 1.92582 D79 -2.55431 0.00078 0.00000 0.00422 0.00424 -2.55007 D80 0.28381 -0.00077 0.00000 -0.10549 -0.10608 0.17772 D81 -1.92134 -0.00025 0.00000 0.00443 0.00462 -1.91673 D82 1.23214 -0.00044 0.00000 0.00713 0.00732 1.23946 D83 0.09857 -0.00008 0.00000 -0.00468 -0.00469 0.09388 D84 -3.03114 -0.00027 0.00000 -0.00198 -0.00198 -3.03312 D85 2.57276 -0.00042 0.00000 0.00837 0.00837 2.58113 D86 -0.55695 -0.00062 0.00000 0.01107 0.01107 -0.54587 D87 1.94672 -0.00091 0.00000 -0.00902 -0.00982 1.93690 D88 -1.20041 -0.00084 0.00000 -0.00409 -0.00452 -1.20493 D89 0.08455 -0.00037 0.00000 -0.01805 -0.01772 0.06683 D90 -3.06258 -0.00030 0.00000 -0.01313 -0.01241 -3.07500 D91 -2.76620 0.00073 0.00000 0.08027 0.07906 -2.68713 D92 0.36986 0.00080 0.00000 0.08520 0.08437 0.45423 Item Value Threshold Converged? Maximum Force 0.006817 0.000450 NO RMS Force 0.000990 0.000300 NO Maximum Displacement 0.191596 0.001800 NO RMS Displacement 0.039408 0.001200 NO Predicted change in Energy=-3.603649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354108 -1.036228 1.073468 2 6 0 -0.191813 -0.466185 -0.187606 3 6 0 -1.216677 0.372113 -0.676517 4 6 0 -2.637277 0.029215 -0.353779 5 6 0 -2.812978 -0.506232 1.059723 6 6 0 -1.529896 -0.778585 1.762454 7 8 0 1.193423 1.952769 1.362938 8 6 0 -0.983053 1.936389 0.422373 9 6 0 -1.089555 1.602405 1.795122 10 6 0 0.477324 2.232101 0.192875 11 8 0 1.115199 2.656209 -0.757559 12 6 0 0.266100 1.559637 2.361861 13 8 0 0.753812 1.276546 3.445240 14 1 0 -1.737034 2.542179 -0.103457 15 1 0 -1.964608 1.755814 2.434511 16 1 0 -3.297577 0.922644 -0.509114 17 1 0 -2.971491 -0.752705 -1.090455 18 1 0 -3.429619 0.208560 1.668532 19 1 0 -3.394265 -1.470123 1.019817 20 1 0 -1.067590 0.820300 -1.679812 21 1 0 0.774282 -0.529592 -0.711315 22 1 0 0.492523 -1.534288 1.570254 23 1 0 -1.601155 -0.983133 2.842798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393411 0.000000 3 C 2.406220 1.411426 0.000000 4 C 2.895697 2.500665 1.496610 0.000000 5 C 2.515378 2.903091 2.516783 1.521698 0.000000 6 C 1.386924 2.385538 2.714920 2.521364 1.488054 7 O 3.378276 3.189734 3.530784 4.617514 4.710613 8 C 3.107402 2.602018 1.925903 2.641246 3.117890 9 C 2.832675 3.002701 2.763834 3.080284 2.820878 10 C 3.485498 2.805932 2.661774 3.853865 4.367606 11 O 4.375570 3.432560 3.265166 4.598392 5.360422 12 C 2.963635 3.288377 3.583376 4.259870 3.929898 13 O 3.493095 4.138706 4.657221 5.242887 4.646610 14 H 4.012808 3.383052 2.303987 2.681060 3.435615 15 H 3.498806 3.867244 3.486047 3.347864 2.779681 16 H 3.873726 3.417306 2.158994 1.121758 2.176643 17 H 3.407879 2.936638 2.125073 1.125073 2.170056 18 H 3.370810 3.792613 3.228485 2.179383 1.123308 19 H 3.071432 3.566715 3.318625 2.169749 1.126309 20 H 3.396513 2.156086 1.108918 2.201838 3.508720 21 H 2.171496 1.100742 2.185909 3.475461 4.000695 22 H 1.100748 2.167771 3.406422 3.992755 3.499126 23 H 2.165288 3.381837 3.790790 3.509487 2.208009 6 7 8 9 10 6 C 0.000000 7 O 3.877677 0.000000 8 C 3.076677 2.371071 0.000000 9 C 2.421587 2.349793 1.416802 0.000000 10 C 3.944204 1.399954 1.507586 2.327837 0.000000 11 O 5.014460 2.235499 2.512577 3.533784 1.220687 12 C 3.008683 1.418566 2.337507 1.469973 2.280642 13 O 3.502950 2.233051 3.548213 2.495411 3.401090 14 H 3.814709 3.329459 1.100894 2.215177 2.255514 15 H 2.657784 3.340691 2.246053 1.094564 3.348853 16 H 3.343486 4.973411 2.693023 3.262966 4.056766 17 H 3.196553 5.539426 3.670663 4.173103 4.738178 18 H 2.142947 4.950573 3.244070 2.726670 4.640742 19 H 2.122641 5.734178 4.216065 3.918318 5.420286 20 H 3.823526 3.956387 2.381593 3.561929 2.808363 21 H 3.389804 3.261951 3.233348 3.781736 2.921077 22 H 2.167535 3.562837 3.942151 3.520281 4.010373 23 H 1.101844 4.314994 3.842410 2.836259 4.656168 11 12 13 14 15 11 O 0.000000 12 C 3.413829 0.000000 13 O 4.438197 1.221357 0.000000 14 H 2.928496 3.325016 4.516569 0.000000 15 H 4.526062 2.240496 2.939571 2.666729 0.000000 16 H 4.747586 4.620396 5.672382 2.285333 3.337051 17 H 5.332219 5.267581 6.210336 3.654354 4.442057 18 H 5.703707 3.995554 4.668874 3.383868 2.264283 19 H 6.365607 4.937489 5.534746 4.484052 3.801572 20 H 2.997613 4.319777 5.458189 2.428563 4.313639 21 H 3.204324 3.750672 4.532053 4.013972 4.756135 22 H 4.833912 3.201606 3.388898 4.938605 4.196332 23 H 5.795339 3.191178 3.318878 4.596379 2.792961 16 17 18 19 20 16 H 0.000000 17 H 1.803076 0.000000 18 H 2.295537 2.957350 0.000000 19 H 2.841181 2.268628 1.800016 0.000000 20 H 2.520684 2.539001 4.143043 4.236442 0.000000 21 H 4.327807 3.771518 4.886852 4.610662 2.480461 22 H 4.972439 4.437301 4.293061 3.926095 4.305922 23 H 4.212499 4.171498 2.478369 2.603010 4.898067 21 22 23 21 H 0.000000 22 H 2.508857 0.000000 23 H 4.298851 2.511299 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 -0.962656 0.725623 1.451014 2 6 0 -0.715354 -0.645397 1.423799 3 6 0 -1.057007 -1.360777 0.256054 4 6 0 -2.288383 -0.960402 -0.494450 5 6 0 -2.496065 0.546515 -0.534862 6 6 0 -1.564983 1.304745 0.344046 7 8 0 2.134695 0.148820 0.231807 8 6 0 0.302153 -0.758593 -0.968347 9 6 0 0.265527 0.651558 -1.100482 10 6 0 1.551313 -1.055871 -0.178384 11 8 0 2.124809 -2.084837 0.141629 12 6 0 1.370264 1.213741 -0.310337 13 8 0 1.762288 2.335304 -0.027270 14 1 0 0.013311 -1.440814 -1.782663 15 1 0 -0.183390 1.214857 -1.924640 16 1 0 -2.257813 -1.370354 -1.538167 17 1 0 -3.167054 -1.441981 0.017221 18 1 0 -2.403340 0.919974 -1.590206 19 1 0 -3.547342 0.783254 -0.207230 20 1 0 -0.848470 -2.449900 0.251298 21 1 0 -0.119774 -1.123414 2.216527 22 1 0 -0.541526 1.349453 2.254215 23 1 0 -1.547792 2.397776 0.206027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590363 0.8557156 0.6523275 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 468.6133795436 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) = -0.462153465217E-01 A.U. after 15 cycles Convg = 0.4020D-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 0.000385897 0.003308125 -0.001077845 2 6 -0.000335028 -0.003421727 0.000416884 3 6 0.001979679 0.007918937 -0.000185082 4 6 0.000065960 -0.002754338 0.000680553 5 6 0.001974315 -0.000778908 0.001294745 6 6 -0.001415933 0.017363123 0.001849263 7 8 0.000315742 0.000097597 -0.000038485 8 6 0.002471535 -0.003508902 -0.006279487 9 6 -0.008027328 -0.014924809 0.005731790 10 6 -0.001765782 0.000760850 0.000687095 11 8 0.000202397 -0.000685411 -0.000437669 12 6 0.001247563 0.001106011 -0.000078831 13 8 0.000271150 0.000271613 0.000615734 14 1 0.000904020 0.000738327 0.000165721 15 1 0.002497528 -0.004281122 -0.003000502 16 1 0.000344520 0.000114196 0.000091040 17 1 -0.000514413 -0.000124663 0.000035855 18 1 0.000011795 0.000007059 0.000010603 19 1 0.000171252 -0.000240777 0.000120222 20 1 -0.000296348 0.000543129 0.000302676 21 1 -0.000516366 -0.000456524 -0.000576693 22 1 -0.000226566 -0.000974385 0.000011895 23 1 0.000254413 -0.000077400 -0.000339483 ------------------------------------------------------------------- Cartesian Forces: Max 0.017363123 RMS 0.003481189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007906089 RMS 0.001099510 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 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 --- -0.04937 -0.00012 0.00501 0.00700 0.00795 Eigenvalues --- 0.01078 0.01177 0.01228 0.01281 0.01700 Eigenvalues --- 0.01885 0.02219 0.02494 0.02686 0.03040 Eigenvalues --- 0.03131 0.03425 0.03523 0.03952 0.04058 Eigenvalues --- 0.04253 0.04439 0.04585 0.04886 0.04907 Eigenvalues --- 0.05587 0.07033 0.07566 0.07911 0.08476 Eigenvalues --- 0.10115 0.10133 0.10940 0.11329 0.11745 Eigenvalues --- 0.13046 0.14601 0.15826 0.16257 0.21652 Eigenvalues --- 0.26092 0.32568 0.32837 0.34883 0.36089 Eigenvalues --- 0.37482 0.37884 0.39964 0.40143 0.40503 Eigenvalues --- 0.40841 0.40920 0.41545 0.41870 0.43789 Eigenvalues --- 0.45947 0.46399 0.48310 0.53087 0.63509 Eigenvalues --- 0.71243 1.19664 1.20711 Eigenvectors required to have negative eigenvalues: R8 R16 D17 D23 R3 1 -0.61923 -0.31348 -0.18353 0.18187 0.18095 D25 D24 D7 D50 D20 1 0.16134 0.15643 0.14912 -0.13652 -0.12231 RFO step: Lambda0=1.313458634D-03 Lambda=-6.20165902D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.03427540 RMS(Int)= 0.00073593 Iteration 2 RMS(Cart)= 0.00074217 RMS(Int)= 0.00038074 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00038074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63317 -0.00086 0.00000 0.00190 0.00233 2.63550 R2 2.62091 0.00137 0.00000 0.00732 0.00785 2.62876 R3 6.61179 -0.00216 0.00000 0.00524 0.00453 6.61632 R4 2.08011 0.00027 0.00000 -0.00059 -0.00059 2.07953 R5 2.66721 0.00057 0.00000 -0.01288 -0.01233 2.65487 R6 2.08010 -0.00015 0.00000 -0.00001 -0.00001 2.08010 R7 2.82818 0.00098 0.00000 -0.00450 -0.00437 2.82381 R8 3.63943 -0.00481 0.00000 0.15829 0.15833 3.79776 R9 2.09555 -0.00009 0.00000 -0.00427 -0.00427 2.09128 R10 2.87559 0.00030 0.00000 0.00415 0.00393 2.87952 R11 2.11981 -0.00012 0.00000 -0.00014 -0.00014 2.11967 R12 2.12608 0.00022 0.00000 0.00007 0.00007 2.12615 R13 2.81202 -0.00273 0.00000 0.00500 0.00470 2.81671 R14 2.12274 0.00000 0.00000 -0.00204 -0.00204 2.12070 R15 2.12842 0.00011 0.00000 -0.00041 -0.00041 2.12801 R16 4.57614 -0.00791 0.00000 -0.19018 -0.19076 4.38538 R17 5.02248 -0.00588 0.00000 -0.08715 -0.08638 4.93611 R18 2.08218 -0.00033 0.00000 -0.00121 -0.00121 2.08097 R19 2.64553 0.00061 0.00000 0.00716 0.00710 2.65263 R20 2.68070 0.00055 0.00000 -0.00736 -0.00745 2.67325 R21 2.67737 0.00434 0.00000 -0.00921 -0.00923 2.66814 R22 2.84893 -0.00143 0.00000 -0.00929 -0.00924 2.83969 R23 2.08039 -0.00029 0.00000 -0.00735 -0.00735 2.07303 R24 2.77785 0.00142 0.00000 0.01599 0.01599 2.79384 R25 2.06843 -0.00120 0.00000 -0.00274 -0.00240 2.06603 R26 2.30676 0.00021 0.00000 -0.00052 -0.00052 2.30624 R27 2.30803 0.00059 0.00000 -0.00017 -0.00017 2.30786 A1 2.06274 0.00057 0.00000 -0.00343 -0.00359 2.05914 A2 1.65009 0.00106 0.00000 0.01322 0.01304 1.66313 A3 2.09899 -0.00038 0.00000 0.00217 0.00195 2.10094 A4 2.10820 -0.00018 0.00000 0.00066 0.00105 2.10925 A5 2.14069 0.00052 0.00000 0.01448 0.01400 2.15469 A6 2.06224 -0.00014 0.00000 0.00583 0.00603 2.06828 A7 2.10511 0.00034 0.00000 -0.00400 -0.00417 2.10094 A8 2.10215 -0.00028 0.00000 0.00051 0.00039 2.10254 A9 2.06970 -0.00120 0.00000 0.01262 0.01125 2.08095 A10 1.76877 0.00057 0.00000 -0.03675 -0.03639 1.73238 A11 2.04410 0.00025 0.00000 0.02221 0.02114 2.06524 A12 1.74995 -0.00065 0.00000 -0.02914 -0.02923 1.72072 A13 1.99909 0.00079 0.00000 0.01378 0.01255 2.01165 A14 1.74330 0.00036 0.00000 -0.01420 -0.01375 1.72955 A15 1.97201 0.00018 0.00000 0.00234 0.00268 1.97469 A16 1.92452 -0.00009 0.00000 -0.00338 -0.00355 1.92097 A17 1.87550 0.00011 0.00000 0.00173 0.00169 1.87719 A18 1.91869 -0.00037 0.00000 -0.00061 -0.00071 1.91797 A19 1.90644 0.00016 0.00000 0.00035 0.00025 1.90669 A20 1.86294 0.00003 0.00000 -0.00049 -0.00044 1.86250 A21 1.98615 0.00040 0.00000 0.00103 0.00091 1.98706 A22 1.92082 0.00009 0.00000 -0.00198 -0.00200 1.91882 A23 1.90478 -0.00020 0.00000 -0.00055 -0.00047 1.90431 A24 1.91118 -0.00036 0.00000 0.00157 0.00167 1.91285 A25 1.88085 -0.00006 0.00000 -0.00043 -0.00046 1.88039 A26 1.85507 0.00012 0.00000 0.00035 0.00033 1.85539 A27 2.12986 -0.00064 0.00000 -0.01310 -0.01403 2.11583 A28 1.60600 0.00099 0.00000 0.03657 0.03714 1.64314 A29 2.10298 0.00028 0.00000 0.00018 0.00038 2.10336 A30 1.55400 0.00022 0.00000 0.01970 0.01966 1.57366 A31 1.37337 -0.00010 0.00000 0.00565 0.00636 1.37973 A32 2.02778 0.00015 0.00000 0.00477 0.00471 2.03249 A33 1.75286 -0.00041 0.00000 -0.02289 -0.02292 1.72994 A34 1.48922 -0.00033 0.00000 -0.01557 -0.01570 1.47352 A35 1.88542 0.00072 0.00000 -0.00112 -0.00120 1.88423 A36 1.93078 0.00020 0.00000 -0.03385 -0.03407 1.89671 A37 1.76192 0.00001 0.00000 0.01438 0.01467 1.77660 A38 1.66226 0.00003 0.00000 -0.02218 -0.02189 1.64037 A39 1.84061 0.00017 0.00000 0.00744 0.00734 1.84795 A40 2.14245 -0.00016 0.00000 0.02573 0.02526 2.16771 A41 2.07463 -0.00018 0.00000 -0.00352 -0.00387 2.07076 A42 1.80532 0.00005 0.00000 0.04631 0.04603 1.85134 A43 1.71559 0.00047 0.00000 -0.02730 -0.02726 1.68833 A44 1.88714 -0.00100 0.00000 -0.00515 -0.00514 1.88199 A45 2.20563 -0.00016 0.00000 -0.02931 -0.03069 2.17494 A46 2.11314 0.00054 0.00000 0.00504 0.00355 2.11669 A47 1.90618 0.00035 0.00000 -0.00070 -0.00062 1.90556 A48 2.04067 -0.00015 0.00000 -0.00353 -0.00359 2.03709 A49 2.33625 -0.00020 0.00000 0.00433 0.00427 2.34052 A50 1.90002 -0.00020 0.00000 0.00016 0.00016 1.90018 A51 2.01288 0.00001 0.00000 0.00721 0.00719 2.02007 A52 2.37028 0.00019 0.00000 -0.00736 -0.00738 2.36290 A53 1.42844 -0.00043 0.00000 -0.00558 -0.00595 1.42249 A54 5.03562 0.00200 0.00000 0.07879 0.07822 5.11384 D1 0.03096 0.00026 0.00000 -0.03796 -0.03793 -0.00697 D2 2.99639 -0.00028 0.00000 -0.02295 -0.02288 2.97351 D3 -0.62872 0.00152 0.00000 -0.00228 -0.00269 -0.63141 D4 2.33671 0.00097 0.00000 0.01273 0.01235 2.34907 D5 -2.93779 0.00015 0.00000 -0.03420 -0.03422 -2.97201 D6 0.02764 -0.00039 0.00000 -0.01919 -0.01918 0.00847 D7 0.50937 0.00083 0.00000 0.04322 0.04309 0.55246 D8 -1.06364 -0.00003 0.00000 -0.00243 -0.00202 -1.06566 D9 -2.86753 -0.00021 0.00000 0.00197 0.00193 -2.86560 D10 -2.80602 0.00092 0.00000 0.03959 0.03946 -2.76656 D11 1.90416 0.00006 0.00000 -0.00606 -0.00565 1.89851 D12 0.10027 -0.00012 0.00000 -0.00165 -0.00170 0.09856 D13 0.08929 -0.00056 0.00000 -0.04522 -0.04581 0.04349 D14 -1.81139 0.00031 0.00000 -0.03725 -0.03753 -1.84892 D15 2.20406 0.00000 0.00000 -0.02304 -0.02306 2.18100 D16 0.30338 0.00087 0.00000 -0.01508 -0.01478 0.28860 D17 -0.63071 -0.00057 0.00000 0.03541 0.03564 -0.59507 D18 1.26189 -0.00145 0.00000 -0.01830 -0.01834 1.24355 D19 3.13679 -0.00059 0.00000 -0.04891 -0.04920 3.08759 D20 2.68674 -0.00009 0.00000 0.02090 0.02106 2.70780 D21 -1.70385 -0.00098 0.00000 -0.03281 -0.03293 -1.73677 D22 0.17105 -0.00011 0.00000 -0.06342 -0.06378 0.10726 D23 0.66970 0.00058 0.00000 -0.04117 -0.04120 0.62850 D24 2.82455 0.00015 0.00000 -0.04282 -0.04287 2.78168 D25 -1.43451 0.00019 0.00000 -0.04422 -0.04433 -1.47883 D26 -1.23348 0.00076 0.00000 0.01677 0.01678 -1.21670 D27 0.92137 0.00033 0.00000 0.01513 0.01511 0.93647 D28 2.94549 0.00038 0.00000 0.01372 0.01366 2.95915 D29 -3.08229 0.00044 0.00000 0.04398 0.04412 -3.03818 D30 -0.92744 0.00000 0.00000 0.04233 0.04244 -0.88500 D31 1.09668 0.00005 0.00000 0.04093 0.04099 1.13767 D32 -1.00705 -0.00001 0.00000 -0.01915 -0.01879 -1.02584 D33 0.93514 0.00026 0.00000 -0.01587 -0.01590 0.91924 D34 3.04292 0.00008 0.00000 -0.02255 -0.02297 3.01995 D35 1.12501 -0.00133 0.00000 -0.02830 -0.02735 1.09766 D36 3.06720 -0.00107 0.00000 -0.02502 -0.02446 3.04273 D37 -1.10820 -0.00124 0.00000 -0.03170 -0.03154 -1.13974 D38 -3.10940 -0.00058 0.00000 -0.02636 -0.02595 -3.13535 D39 -1.16721 -0.00031 0.00000 -0.02309 -0.02307 -1.19027 D40 0.94058 -0.00049 0.00000 -0.02976 -0.03014 0.91044 D41 -0.15455 0.00007 0.00000 0.04698 0.04684 -0.10772 D42 1.99792 -0.00005 0.00000 0.04826 0.04816 2.04607 D43 -2.25588 0.00003 0.00000 0.04723 0.04715 -2.20872 D44 -2.31262 0.00035 0.00000 0.05016 0.05008 -2.26254 D45 -0.16015 0.00023 0.00000 0.05144 0.05140 -0.10875 D46 1.86924 0.00030 0.00000 0.05042 0.05039 1.91964 D47 1.93193 0.00043 0.00000 0.05090 0.05087 1.98280 D48 -2.19879 0.00032 0.00000 0.05218 0.05219 -2.14660 D49 -0.16940 0.00039 0.00000 0.05115 0.05118 -0.11821 D50 -0.42084 -0.00074 0.00000 -0.04800 -0.04795 -0.46879 D51 1.18097 0.00057 0.00000 0.00742 0.00741 1.18838 D52 1.56787 0.00071 0.00000 0.00837 0.00814 1.57601 D53 2.94653 0.00024 0.00000 -0.00797 -0.00796 2.93858 D54 -2.57855 -0.00086 0.00000 -0.04735 -0.04727 -2.62582 D55 -0.97673 0.00044 0.00000 0.00807 0.00809 -0.96865 D56 -0.58983 0.00059 0.00000 0.00902 0.00882 -0.58101 D57 0.78883 0.00011 0.00000 -0.00732 -0.00728 0.78155 D58 1.69389 -0.00078 0.00000 -0.04835 -0.04828 1.64561 D59 -2.98748 0.00053 0.00000 0.00708 0.00708 -2.98040 D60 -2.60058 0.00067 0.00000 0.00803 0.00781 -2.59277 D61 -1.22192 0.00019 0.00000 -0.00831 -0.00829 -1.23021 D62 1.01913 -0.00129 0.00000 -0.02998 -0.03052 0.98862 D63 -0.91786 -0.00039 0.00000 -0.02750 -0.02712 -0.94498 D64 -1.11050 -0.00066 0.00000 -0.01756 -0.01855 -1.12905 D65 -3.04750 0.00024 0.00000 -0.01508 -0.01515 -3.06265 D66 3.14000 -0.00083 0.00000 -0.02465 -0.02526 3.11475 D67 1.20301 0.00007 0.00000 -0.02216 -0.02186 1.18115 D68 -0.05361 -0.00012 0.00000 -0.00514 -0.00522 -0.05883 D69 3.07618 -0.00006 0.00000 0.00197 0.00189 3.07807 D70 -0.00608 0.00029 0.00000 0.01020 0.01022 0.00414 D71 3.13569 0.00037 0.00000 0.01614 0.01631 -3.13118 D72 -0.01128 0.00038 0.00000 0.02731 0.02757 0.01629 D73 1.79602 0.00060 0.00000 0.01383 0.01377 1.80980 D74 -1.75937 -0.00086 0.00000 -0.05842 -0.05739 -1.81676 D75 -1.90220 0.00020 0.00000 0.02127 0.02153 -1.88067 D76 -0.09490 0.00042 0.00000 0.00779 0.00774 -0.08716 D77 2.63289 -0.00104 0.00000 -0.06446 -0.06342 2.56947 D78 1.92582 0.00048 0.00000 -0.01423 -0.01468 1.91114 D79 -2.55007 0.00070 0.00000 -0.02771 -0.02848 -2.57854 D80 0.17772 -0.00076 0.00000 -0.09996 -0.09964 0.07808 D81 -1.91673 -0.00049 0.00000 0.02733 0.02753 -1.88919 D82 1.23946 -0.00056 0.00000 0.01862 0.01878 1.25824 D83 0.09388 -0.00021 0.00000 -0.00140 -0.00137 0.09251 D84 -3.03312 -0.00028 0.00000 -0.01011 -0.01013 -3.04324 D85 2.58113 -0.00048 0.00000 0.04601 0.04586 2.62699 D86 -0.54587 -0.00055 0.00000 0.03731 0.03711 -0.50877 D87 1.93690 -0.00053 0.00000 0.02660 0.02632 1.96321 D88 -1.20493 -0.00064 0.00000 0.01889 0.01850 -1.18642 D89 0.06683 -0.00052 0.00000 -0.01163 -0.01162 0.05521 D90 -3.07500 -0.00063 0.00000 -0.01934 -0.01943 -3.09443 D91 -2.68713 0.00101 0.00000 0.06559 0.06629 -2.62085 D92 0.45423 0.00090 0.00000 0.05788 0.05848 0.51271 Item Value Threshold Converged? Maximum Force 0.007906 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.176343 0.001800 NO RMS Displacement 0.034247 0.001200 NO Predicted change in Energy=-2.352185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340526 -1.013134 1.063735 2 6 0 -0.197713 -0.475376 -0.215116 3 6 0 -1.231914 0.327887 -0.723976 4 6 0 -2.646510 0.014206 -0.358675 5 6 0 -2.797532 -0.493672 1.070013 6 6 0 -1.500959 -0.715817 1.770910 7 8 0 1.186239 1.925720 1.397086 8 6 0 -0.977022 1.952959 0.430590 9 6 0 -1.108309 1.571332 1.783599 10 6 0 0.482064 2.248822 0.226551 11 8 0 1.136560 2.694397 -0.702157 12 6 0 0.247272 1.511261 2.370595 13 8 0 0.710903 1.204972 3.458126 14 1 0 -1.716399 2.551440 -0.115813 15 1 0 -1.986691 1.771655 2.402959 16 1 0 -3.293159 0.917659 -0.512914 17 1 0 -3.014869 -0.773124 -1.073027 18 1 0 -3.429639 0.218042 1.664400 19 1 0 -3.352375 -1.473493 1.056236 20 1 0 -1.093313 0.795544 -1.717343 21 1 0 0.763276 -0.550902 -0.746551 22 1 0 0.508525 -1.510747 1.556136 23 1 0 -1.553942 -0.889817 2.856989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394647 0.000000 3 C 2.405997 1.404899 0.000000 4 C 2.897627 2.501381 1.494297 0.000000 5 C 2.511326 2.900164 2.518833 1.523777 0.000000 6 C 1.391078 2.387585 2.717749 2.525936 1.490539 7 O 3.328513 3.206210 3.591579 4.628882 4.672351 8 C 3.098985 2.630793 2.009689 2.677478 3.115946 9 C 2.790548 3.002176 2.801672 3.062685 2.761688 10 C 3.466683 2.842257 2.744306 3.888956 4.357574 11 O 4.364166 3.473464 3.348210 4.648981 5.364834 12 C 2.902750 3.290994 3.628325 4.250184 3.870672 13 O 3.429081 4.140272 4.694016 5.220930 4.571387 14 H 3.998818 3.387903 2.355584 2.713234 3.442054 15 H 3.501204 3.886375 3.525887 3.339252 2.750620 16 H 3.864172 3.407495 2.154324 1.121683 2.177879 17 H 3.431540 2.959905 2.124380 1.125112 2.172085 18 H 3.379233 3.802467 3.247523 2.178915 1.122226 19 H 3.046838 3.544639 3.303102 2.171051 1.126095 20 H 3.401823 2.161949 1.106657 2.206556 3.512235 21 H 2.170062 1.100739 2.180266 3.477993 3.997816 22 H 1.100438 2.169815 3.407141 3.993272 3.492959 23 H 2.168720 3.383629 3.796026 3.514464 2.212855 6 7 8 9 10 6 C 0.000000 7 O 3.786620 0.000000 8 C 3.032051 2.369506 0.000000 9 C 2.320643 2.353707 1.411917 0.000000 10 C 3.886710 1.403713 1.502698 2.326516 0.000000 11 O 4.970123 2.236102 2.509995 3.532661 1.220410 12 C 2.894099 1.414622 2.336154 1.478437 2.279485 13 O 3.380600 2.234571 3.546061 2.499558 3.403684 14 H 3.779035 3.332521 1.097002 2.222195 2.245447 15 H 2.612075 3.332117 2.223183 1.093293 3.325536 16 H 3.331077 4.972856 2.706758 3.236484 4.070764 17 H 3.222295 5.570864 3.720915 4.158336 4.801001 18 H 2.145517 4.928890 3.247699 2.689642 4.636044 19 H 2.124282 5.680655 4.215958 3.851733 5.408043 20 H 3.823388 4.021607 2.442692 3.585898 2.893536 21 H 3.389921 3.302686 3.268580 3.795835 2.977325 22 H 2.171650 3.506266 3.933314 3.487851 3.987839 23 H 1.101204 4.191319 3.781748 2.721766 4.573355 11 12 13 14 15 11 O 0.000000 12 C 3.410638 0.000000 13 O 4.439316 1.221265 0.000000 14 H 2.916096 3.334697 4.525241 0.000000 15 H 4.499766 2.249321 2.951528 2.650534 0.000000 16 H 4.776508 4.604524 5.646611 2.305016 3.307337 17 H 5.421772 5.264838 6.190766 3.695268 4.428942 18 H 5.708161 3.961162 4.619044 3.398395 2.245280 19 H 6.372894 4.857340 5.427105 4.500022 3.769581 20 H 3.099770 4.361268 5.496208 2.456889 4.327563 21 H 3.266998 3.772980 4.556878 4.021336 4.782886 22 H 4.814307 3.140721 3.321694 4.924130 4.209201 23 H 5.723016 3.040744 3.143091 4.550405 2.734382 16 17 18 19 20 16 H 0.000000 17 H 1.802753 0.000000 18 H 2.291022 2.940740 0.000000 19 H 2.860654 2.266757 1.799201 0.000000 20 H 2.510953 2.562858 4.150675 4.236110 0.000000 21 H 4.320408 3.798730 4.897396 4.586915 2.490438 22 H 4.962955 4.457677 4.302274 3.893306 4.312833 23 H 4.200963 4.194395 2.483518 2.611082 4.896645 21 22 23 21 H 0.000000 22 H 2.507701 0.000000 23 H 4.297657 2.516255 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 -0.923977 0.715668 1.445291 2 6 0 -0.733803 -0.665896 1.432837 3 6 0 -1.119742 -1.385499 0.289612 4 6 0 -2.315577 -0.936649 -0.485910 5 6 0 -2.463878 0.579138 -0.533805 6 6 0 -1.480139 1.308117 0.316227 7 8 0 2.125111 0.153121 0.234671 8 6 0 0.310529 -0.767338 -0.979662 9 6 0 0.240688 0.638572 -1.089422 10 6 0 1.560842 -1.057134 -0.198101 11 8 0 2.150935 -2.079455 0.111819 12 6 0 1.347390 1.210344 -0.293142 13 8 0 1.723270 2.337511 -0.010836 14 1 0 0.013643 -1.463347 -1.773918 15 1 0 -0.179079 1.174640 -1.944827 16 1 0 -2.275395 -1.349309 -1.528153 17 1 0 -3.224828 -1.382931 0.003959 18 1 0 -2.384147 0.938182 -1.594052 19 1 0 -3.496008 0.859875 -0.181693 20 1 0 -0.920013 -2.473627 0.261744 21 1 0 -0.156532 -1.155504 2.232005 22 1 0 -0.491900 1.329607 2.249872 23 1 0 -1.414261 2.397075 0.166293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571246 0.8620945 0.6553126 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 468.9242552470 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) = -0.482011479305E-01 A.U. after 15 cycles Convg = 0.3540D-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 -0.000887354 0.004346615 -0.001216405 2 6 -0.000665579 -0.004491573 -0.000004861 3 6 0.001936220 0.005030572 -0.000559805 4 6 0.001013066 -0.001787278 0.001719781 5 6 0.002033881 -0.001131386 0.000512192 6 6 -0.001616472 0.015163221 -0.001256114 7 8 -0.000209713 0.000856838 -0.000273662 8 6 0.004271082 0.000746116 -0.004776189 9 6 -0.004210536 -0.010018117 0.006149263 10 6 -0.001192603 -0.003170060 -0.000850145 11 8 0.000180302 -0.000160758 -0.000075853 12 6 -0.000394111 0.001690218 0.000792196 13 8 0.000110488 0.000192455 -0.000240322 14 1 -0.000656617 -0.000485978 -0.000446383 15 1 0.001206836 -0.005882794 -0.000108535 16 1 0.000037530 0.000158321 0.000046474 17 1 -0.000282907 -0.000159951 0.000083243 18 1 -0.000375178 0.000181261 0.000229874 19 1 0.000267681 -0.000225668 -0.000036913 20 1 -0.000153583 0.000293099 0.000827634 21 1 -0.000332287 -0.000335784 -0.000446200 22 1 -0.000118068 -0.000365341 0.000171279 23 1 0.000037922 -0.000444026 -0.000240547 ------------------------------------------------------------------- Cartesian Forces: Max 0.015163221 RMS 0.002878141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006239027 RMS 0.001005794 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 --- -0.04829 0.00072 0.00498 0.00736 0.00812 Eigenvalues --- 0.01071 0.01174 0.01245 0.01273 0.01715 Eigenvalues --- 0.01886 0.02216 0.02492 0.02669 0.03043 Eigenvalues --- 0.03118 0.03427 0.03525 0.03951 0.04058 Eigenvalues --- 0.04135 0.04497 0.04650 0.04889 0.05091 Eigenvalues --- 0.05555 0.07026 0.07585 0.07910 0.08476 Eigenvalues --- 0.10128 0.10134 0.10956 0.11380 0.11737 Eigenvalues --- 0.13063 0.14598 0.15805 0.16260 0.21087 Eigenvalues --- 0.26080 0.32574 0.32845 0.34867 0.36113 Eigenvalues --- 0.37435 0.37887 0.39963 0.40137 0.40415 Eigenvalues --- 0.40842 0.40913 0.41543 0.41849 0.43801 Eigenvalues --- 0.45902 0.46307 0.48293 0.52979 0.63519 Eigenvalues --- 0.71394 1.19665 1.20712 Eigenvectors required to have negative eigenvalues: R8 R16 R3 D17 D23 1 -0.59737 -0.34669 0.18420 -0.18099 0.17904 D7 D25 D24 D50 D58 1 0.15792 0.15770 0.15278 -0.14493 -0.12676 RFO step: Lambda0=9.255774618D-04 Lambda=-4.89803384D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.02899858 RMS(Int)= 0.00064505 Iteration 2 RMS(Cart)= 0.00059872 RMS(Int)= 0.00037751 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00037751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63550 -0.00174 0.00000 0.00006 0.00064 2.63614 R2 2.62876 0.00049 0.00000 0.01046 0.01059 2.63935 R3 6.61632 -0.00178 0.00000 -0.01820 -0.01840 6.59791 R4 2.07953 0.00015 0.00000 0.00059 0.00059 2.08012 R5 2.65487 -0.00052 0.00000 -0.01841 -0.01784 2.63704 R6 2.08010 -0.00005 0.00000 0.00050 0.00050 2.08060 R7 2.82381 0.00019 0.00000 -0.00769 -0.00750 2.81631 R8 3.79776 -0.00346 0.00000 0.17446 0.17414 3.97191 R9 2.09128 -0.00064 0.00000 -0.00459 -0.00459 2.08669 R10 2.87952 -0.00073 0.00000 -0.00294 -0.00279 2.87673 R11 2.11967 0.00010 0.00000 0.00072 0.00072 2.12039 R12 2.12615 0.00015 0.00000 0.00132 0.00132 2.12748 R13 2.81671 -0.00297 0.00000 -0.00018 -0.00026 2.81645 R14 2.12070 0.00045 0.00000 -0.00082 -0.00082 2.11988 R15 2.12801 0.00006 0.00000 0.00041 0.00041 2.12842 R16 4.38538 -0.00624 0.00000 -0.16892 -0.16910 4.21628 R17 4.93611 -0.00473 0.00000 -0.10802 -0.10773 4.82838 R18 2.08097 -0.00017 0.00000 0.00020 0.00020 2.08118 R19 2.65263 0.00015 0.00000 0.00340 0.00324 2.65588 R20 2.67325 0.00081 0.00000 -0.00647 -0.00671 2.66653 R21 2.66814 0.00509 0.00000 -0.00274 -0.00321 2.66492 R22 2.83969 -0.00183 0.00000 -0.01606 -0.01591 2.82378 R23 2.07303 0.00040 0.00000 -0.00796 -0.00796 2.06507 R24 2.79384 -0.00029 0.00000 0.01365 0.01365 2.80749 R25 2.06603 0.00036 0.00000 0.00925 0.00912 2.07514 R26 2.30624 0.00010 0.00000 -0.00024 -0.00024 2.30600 R27 2.30786 -0.00022 0.00000 -0.00093 -0.00093 2.30693 A1 2.05914 0.00102 0.00000 0.00230 0.00259 2.06173 A2 1.66313 0.00201 0.00000 0.03804 0.03800 1.70113 A3 2.10094 -0.00082 0.00000 -0.00108 -0.00116 2.09978 A4 2.10925 -0.00011 0.00000 -0.00135 -0.00155 2.10769 A5 2.15469 -0.00011 0.00000 -0.01151 -0.01162 2.14307 A6 2.06828 -0.00058 0.00000 -0.00263 -0.00213 2.06615 A7 2.10094 0.00050 0.00000 -0.00024 -0.00050 2.10044 A8 2.10254 -0.00001 0.00000 0.00428 0.00400 2.10654 A9 2.08095 -0.00095 0.00000 0.01738 0.01545 2.09640 A10 1.73238 0.00064 0.00000 -0.03953 -0.03914 1.69325 A11 2.06524 0.00017 0.00000 0.02174 0.02054 2.08578 A12 1.72072 -0.00067 0.00000 -0.03683 -0.03641 1.68431 A13 2.01165 0.00069 0.00000 0.00739 0.00601 2.01765 A14 1.72955 0.00021 0.00000 -0.01227 -0.01217 1.71738 A15 1.97469 0.00063 0.00000 0.00548 0.00582 1.98050 A16 1.92097 0.00012 0.00000 0.00109 0.00091 1.92188 A17 1.87719 -0.00036 0.00000 -0.00394 -0.00398 1.87321 A18 1.91797 -0.00047 0.00000 -0.00003 0.00006 1.91803 A19 1.90669 -0.00006 0.00000 -0.00134 -0.00165 1.90504 A20 1.86250 0.00012 0.00000 -0.00178 -0.00173 1.86077 A21 1.98706 -0.00018 0.00000 -0.00162 -0.00164 1.98542 A22 1.91882 0.00047 0.00000 0.00091 0.00108 1.91990 A23 1.90431 -0.00031 0.00000 -0.00199 -0.00216 1.90215 A24 1.91285 -0.00025 0.00000 0.00329 0.00335 1.91620 A25 1.88039 0.00026 0.00000 -0.00054 -0.00059 1.87980 A26 1.85539 0.00001 0.00000 -0.00002 -0.00002 1.85538 A27 2.11583 -0.00054 0.00000 -0.01536 -0.01684 2.09898 A28 1.64314 0.00081 0.00000 0.03213 0.03259 1.67573 A29 2.10336 0.00015 0.00000 -0.00211 -0.00190 2.10147 A30 1.57366 0.00082 0.00000 0.03671 0.03733 1.61099 A31 1.37973 0.00058 0.00000 0.03302 0.03340 1.41314 A32 2.03249 0.00009 0.00000 0.00617 0.00631 2.03881 A33 1.72994 -0.00058 0.00000 -0.02804 -0.02835 1.70160 A34 1.47352 -0.00082 0.00000 -0.03327 -0.03357 1.43994 A35 1.88423 0.00111 0.00000 -0.00133 -0.00161 1.88262 A36 1.89671 0.00037 0.00000 -0.01304 -0.01335 1.88336 A37 1.77660 -0.00058 0.00000 -0.02179 -0.02162 1.75498 A38 1.64037 -0.00058 0.00000 -0.04116 -0.04040 1.59997 A39 1.84795 0.00025 0.00000 0.01036 0.00994 1.85789 A40 2.16771 -0.00021 0.00000 0.02851 0.02743 2.19514 A41 2.07076 0.00048 0.00000 0.01123 0.00941 2.08017 A42 1.85134 -0.00100 0.00000 0.01896 0.01827 1.86962 A43 1.68833 0.00114 0.00000 -0.01306 -0.01274 1.67559 A44 1.88199 -0.00093 0.00000 -0.00957 -0.00942 1.87257 A45 2.17494 0.00071 0.00000 -0.00016 -0.00074 2.17419 A46 2.11669 -0.00005 0.00000 -0.00573 -0.00580 2.11089 A47 1.90556 -0.00007 0.00000 0.00101 0.00119 1.90675 A48 2.03709 -0.00011 0.00000 -0.00487 -0.00498 2.03211 A49 2.34052 0.00017 0.00000 0.00381 0.00370 2.34422 A50 1.90018 -0.00025 0.00000 0.00234 0.00231 1.90249 A51 2.02007 -0.00012 0.00000 0.00318 0.00318 2.02326 A52 2.36290 0.00038 0.00000 -0.00547 -0.00547 2.35744 A53 1.42249 -0.00107 0.00000 -0.01803 -0.01811 1.40438 A54 5.11384 0.00061 0.00000 0.03364 0.03338 5.14722 D1 -0.00697 0.00066 0.00000 -0.03049 -0.03059 -0.03755 D2 2.97351 0.00005 0.00000 -0.02021 -0.02033 2.95318 D3 -0.63141 0.00124 0.00000 -0.01141 -0.01099 -0.64240 D4 2.34907 0.00064 0.00000 -0.00112 -0.00074 2.34833 D5 -2.97201 0.00015 0.00000 -0.02956 -0.02965 -3.00166 D6 0.00847 -0.00045 0.00000 -0.01927 -0.01939 -0.01093 D7 0.55246 0.00047 0.00000 0.03696 0.03689 0.58935 D8 -1.06566 -0.00093 0.00000 -0.02419 -0.02423 -1.08989 D9 -2.86560 -0.00078 0.00000 -0.01065 -0.01062 -2.87622 D10 -2.76656 0.00091 0.00000 0.03605 0.03599 -2.73057 D11 1.89851 -0.00050 0.00000 -0.02510 -0.02513 1.87338 D12 0.09856 -0.00035 0.00000 -0.01156 -0.01152 0.08705 D13 0.04349 -0.00018 0.00000 -0.03019 -0.03039 0.01310 D14 -1.84892 0.00052 0.00000 -0.02041 -0.02075 -1.86966 D15 2.18100 0.00018 0.00000 -0.00547 -0.00548 2.17552 D16 0.28860 0.00088 0.00000 0.00431 0.00416 0.29276 D17 -0.59507 -0.00058 0.00000 0.03564 0.03601 -0.55906 D18 1.24355 -0.00129 0.00000 -0.02729 -0.02707 1.21648 D19 3.08759 -0.00060 0.00000 -0.05875 -0.05924 3.02835 D20 2.70780 -0.00002 0.00000 0.02578 0.02615 2.73394 D21 -1.73677 -0.00073 0.00000 -0.03715 -0.03693 -1.77370 D22 0.10726 -0.00004 0.00000 -0.06861 -0.06910 0.03817 D23 0.62850 0.00034 0.00000 -0.04880 -0.04923 0.57927 D24 2.78168 0.00026 0.00000 -0.04409 -0.04425 2.73742 D25 -1.47883 0.00026 0.00000 -0.04783 -0.04804 -1.52688 D26 -1.21670 0.00030 0.00000 0.01567 0.01539 -1.20131 D27 0.93647 0.00022 0.00000 0.02038 0.02037 0.95685 D28 2.95915 0.00022 0.00000 0.01664 0.01658 2.97573 D29 -3.03818 0.00022 0.00000 0.04697 0.04667 -2.99151 D30 -0.88500 0.00015 0.00000 0.05168 0.05165 -0.83335 D31 1.13767 0.00015 0.00000 0.04794 0.04786 1.18553 D32 -1.02584 -0.00006 0.00000 -0.00994 -0.01017 -1.03602 D33 0.91924 0.00010 0.00000 -0.01275 -0.01307 0.90617 D34 3.01995 0.00031 0.00000 -0.01711 -0.01746 3.00249 D35 1.09766 -0.00107 0.00000 -0.01315 -0.01272 1.08494 D36 3.04273 -0.00091 0.00000 -0.01596 -0.01561 3.02712 D37 -1.13974 -0.00070 0.00000 -0.02032 -0.02000 -1.15974 D38 -3.13535 -0.00048 0.00000 -0.01808 -0.01807 3.12977 D39 -1.19027 -0.00032 0.00000 -0.02089 -0.02096 -1.21123 D40 0.91044 -0.00010 0.00000 -0.02525 -0.02535 0.88509 D41 -0.10772 0.00049 0.00000 0.05947 0.05935 -0.04837 D42 2.04607 0.00040 0.00000 0.06331 0.06338 2.10945 D43 -2.20872 0.00050 0.00000 0.06265 0.06272 -2.14600 D44 -2.26254 0.00024 0.00000 0.05415 0.05392 -2.20862 D45 -0.10875 0.00015 0.00000 0.05799 0.05795 -0.05080 D46 1.91964 0.00025 0.00000 0.05733 0.05729 1.97693 D47 1.98280 0.00040 0.00000 0.05709 0.05693 2.03972 D48 -2.14660 0.00031 0.00000 0.06093 0.06096 -2.08564 D49 -0.11821 0.00041 0.00000 0.06028 0.06030 -0.05791 D50 -0.46879 -0.00066 0.00000 -0.05111 -0.05081 -0.51960 D51 1.18838 0.00076 0.00000 0.00801 0.00815 1.19654 D52 1.57601 0.00118 0.00000 0.01797 0.01832 1.59433 D53 2.93858 0.00053 0.00000 -0.00426 -0.00387 2.93470 D54 -2.62582 -0.00096 0.00000 -0.05365 -0.05361 -2.67942 D55 -0.96865 0.00046 0.00000 0.00547 0.00536 -0.96329 D56 -0.58101 0.00088 0.00000 0.01543 0.01552 -0.56549 D57 0.78155 0.00023 0.00000 -0.00680 -0.00667 0.77488 D58 1.64561 -0.00099 0.00000 -0.05506 -0.05501 1.59060 D59 -2.98040 0.00043 0.00000 0.00406 0.00395 -2.97645 D60 -2.59277 0.00086 0.00000 0.01403 0.01412 -2.57865 D61 -1.23021 0.00020 0.00000 -0.00821 -0.00807 -1.23829 D62 0.98862 -0.00100 0.00000 -0.01419 -0.01403 0.97459 D63 -0.94498 -0.00017 0.00000 -0.00384 -0.00359 -0.94857 D64 -1.12905 -0.00057 0.00000 -0.00348 -0.00397 -1.13302 D65 -3.06265 0.00026 0.00000 0.00687 0.00646 -3.05618 D66 3.11475 -0.00076 0.00000 -0.01403 -0.01411 3.10063 D67 1.18115 0.00006 0.00000 -0.00368 -0.00368 1.17747 D68 -0.05883 0.00062 0.00000 0.01647 0.01653 -0.04230 D69 3.07807 -0.00006 0.00000 0.00802 0.00808 3.08614 D70 0.00414 -0.00006 0.00000 -0.00059 -0.00058 0.00356 D71 -3.13118 -0.00060 0.00000 -0.00609 -0.00621 -3.13739 D72 0.01629 0.00011 0.00000 0.01054 0.01051 0.02680 D73 1.80980 0.00064 0.00000 -0.00003 -0.00009 1.80971 D74 -1.81676 0.00001 0.00000 -0.03376 -0.03362 -1.85038 D75 -1.88067 0.00049 0.00000 0.03596 0.03607 -1.84460 D76 -0.08716 0.00102 0.00000 0.02539 0.02547 -0.06169 D77 2.56947 0.00039 0.00000 -0.00834 -0.00806 2.56141 D78 1.91114 -0.00048 0.00000 -0.03889 -0.03951 1.87162 D79 -2.57854 0.00005 0.00000 -0.04946 -0.05011 -2.62865 D80 0.07808 -0.00058 0.00000 -0.08320 -0.08364 -0.00555 D81 -1.88919 -0.00137 0.00000 -0.00665 -0.00642 -1.89561 D82 1.25824 -0.00051 0.00000 0.00389 0.00420 1.26244 D83 0.09251 -0.00110 0.00000 -0.02607 -0.02629 0.06622 D84 -3.04324 -0.00024 0.00000 -0.01552 -0.01567 -3.05892 D85 2.62699 -0.00049 0.00000 0.05150 0.05132 2.67831 D86 -0.50877 0.00037 0.00000 0.06205 0.06193 -0.44683 D87 1.96321 -0.00159 0.00000 -0.00373 -0.00415 1.95906 D88 -1.18642 -0.00090 0.00000 0.00338 0.00307 -1.18335 D89 0.05521 -0.00072 0.00000 -0.01689 -0.01681 0.03840 D90 -3.09443 -0.00003 0.00000 -0.00977 -0.00959 -3.10402 D91 -2.62085 -0.00038 0.00000 0.01358 0.01351 -2.60734 D92 0.51271 0.00031 0.00000 0.02069 0.02073 0.53343 Item Value Threshold Converged? Maximum Force 0.006239 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.174576 0.001800 NO RMS Displacement 0.029037 0.001200 NO Predicted change in Energy=-1.974351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332084 -0.974468 1.054330 2 6 0 -0.199614 -0.476434 -0.241972 3 6 0 -1.243007 0.285164 -0.769807 4 6 0 -2.650762 0.004125 -0.369398 5 6 0 -2.787190 -0.482066 1.066711 6 6 0 -1.484253 -0.645027 1.771757 7 8 0 1.181809 1.896433 1.419165 8 6 0 -0.977940 1.970008 0.458516 9 6 0 -1.121147 1.556219 1.799032 10 6 0 0.478031 2.234047 0.250429 11 8 0 1.140906 2.674073 -0.674806 12 6 0 0.241553 1.481683 2.386128 13 8 0 0.699010 1.156080 3.470103 14 1 0 -1.710719 2.543093 -0.114894 15 1 0 -1.995743 1.770937 2.427397 16 1 0 -3.285794 0.915877 -0.525810 17 1 0 -3.046011 -0.786863 -1.066225 18 1 0 -3.448253 0.214547 1.646495 19 1 0 -3.304427 -1.482587 1.067263 20 1 0 -1.114927 0.778095 -1.749567 21 1 0 0.760123 -0.560758 -0.774895 22 1 0 0.519228 -1.464930 1.550684 23 1 0 -1.524819 -0.797435 2.861717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394986 0.000000 3 C 2.396650 1.395460 0.000000 4 C 2.891524 2.501059 1.490330 0.000000 5 C 2.504028 2.899695 2.519115 1.522302 0.000000 6 C 1.396684 2.394540 2.717167 2.523228 1.490399 7 O 3.266045 3.209081 3.642461 4.633399 4.640521 8 C 3.072795 2.661119 2.101842 2.710807 3.107404 9 C 2.753467 3.024334 2.868686 3.074216 2.732508 10 C 3.405454 2.836965 2.793027 3.891796 4.324957 11 O 4.297844 3.451091 3.376233 4.647433 5.331419 12 C 2.852267 3.306926 3.687208 4.259294 3.843235 13 O 3.382063 4.153568 4.744129 5.223958 4.540199 14 H 3.954865 3.378924 2.397062 2.719340 3.421486 15 H 3.491465 3.924574 3.605031 3.372348 2.748432 16 H 3.846382 3.397587 2.151816 1.122062 2.176919 17 H 3.449253 2.979552 2.118473 1.125812 2.170094 18 H 3.387466 3.820656 3.272095 2.178093 1.121795 19 H 3.015489 3.516576 3.278600 2.168314 1.126311 20 H 3.397965 2.164367 1.104227 2.205150 3.509401 21 H 2.170285 1.101006 2.174429 3.481042 3.997641 22 H 1.100750 2.169671 3.398967 3.986686 3.483195 23 H 2.172695 3.389999 3.799921 3.514306 2.216998 6 7 8 9 10 6 C 0.000000 7 O 3.700166 0.000000 8 C 2.969741 2.364905 0.000000 9 C 2.231160 2.358740 1.410217 0.000000 10 C 3.801850 1.405429 1.494278 2.327013 0.000000 11 O 4.888103 2.234079 2.503923 3.533603 1.220281 12 C 2.806912 1.411069 2.332662 1.485661 2.276660 13 O 3.300758 2.233286 3.541792 2.503111 3.402520 14 H 3.711448 3.337398 1.092790 2.232628 2.240445 15 H 2.555067 3.336034 2.225319 1.098119 3.327645 16 H 3.310708 4.970302 2.721449 3.240467 4.062819 17 H 3.242429 5.590322 3.768566 4.171909 4.824763 18 H 2.147523 4.931318 3.255055 2.690497 4.630668 19 H 2.123877 5.627427 4.207557 3.812682 5.365406 20 H 3.815940 4.070201 2.512977 3.632915 2.942328 21 H 3.395550 3.321070 3.308617 3.826993 2.990285 22 H 2.176017 3.428567 3.902965 3.446716 3.921070 23 H 1.101312 4.082122 3.705832 2.613798 4.474384 11 12 13 14 15 11 O 0.000000 12 C 3.405869 0.000000 13 O 4.436196 1.220773 0.000000 14 H 2.909024 3.345604 4.536827 0.000000 15 H 4.503097 2.256295 2.954146 2.672211 0.000000 16 H 4.765409 4.608872 5.648335 2.301640 3.334186 17 H 5.446242 5.279500 6.195037 3.711689 4.455423 18 H 5.700709 3.970814 4.627291 3.397593 2.267585 19 H 6.330372 4.806275 5.363182 4.488151 3.761388 20 H 3.136658 4.408974 5.538790 2.478374 4.382762 21 H 3.258703 3.799019 4.579441 4.021760 4.825586 22 H 4.740319 3.075321 3.253642 4.879657 4.191007 23 H 5.627117 2.922436 3.021882 4.478158 2.647062 16 17 18 19 20 16 H 0.000000 17 H 1.802461 0.000000 18 H 2.288485 2.919498 0.000000 19 H 2.879385 2.258890 1.799016 0.000000 20 H 2.495842 2.577816 4.158754 4.223639 0.000000 21 H 4.314156 3.823958 4.916773 4.556741 2.501665 22 H 4.945529 4.474250 4.309376 3.854133 4.311993 23 H 4.184712 4.212228 2.490075 2.618493 4.890220 21 22 23 21 H 0.000000 22 H 2.506766 0.000000 23 H 4.301386 2.518429 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 -0.857641 0.700535 1.437557 2 6 0 -0.752049 -0.690433 1.431019 3 6 0 -1.206930 -1.384924 0.309379 4 6 0 -2.358242 -0.860767 -0.478544 5 6 0 -2.427650 0.659569 -0.512712 6 6 0 -1.371854 1.327218 0.300201 7 8 0 2.118230 0.100007 0.233144 8 6 0 0.296773 -0.748328 -1.014011 9 6 0 0.244144 0.659090 -1.085523 10 6 0 1.518594 -1.086420 -0.222989 11 8 0 2.078283 -2.128291 0.077574 12 6 0 1.372014 1.184944 -0.273995 13 8 0 1.771786 2.297071 0.032017 14 1 0 -0.045989 -1.440505 -1.787055 15 1 0 -0.148407 1.225324 -1.940594 16 1 0 -2.325894 -1.265135 -1.524710 17 1 0 -3.298098 -1.262879 -0.006922 18 1 0 -2.376772 1.022275 -1.573032 19 1 0 -3.427604 0.989790 -0.113183 20 1 0 -1.035260 -2.473323 0.237043 21 1 0 -0.193784 -1.209650 2.225353 22 1 0 -0.392163 1.289192 2.242830 23 1 0 -1.245371 2.411710 0.156093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2565414 0.8708420 0.6598744 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 469.5344674965 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) = -0.498067497208E-01 A.U. after 15 cycles Convg = 0.6832D-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 -0.002990948 0.003149996 0.003716492 2 6 -0.000463219 -0.004969026 -0.000794237 3 6 0.000217133 0.004597223 -0.001922156 4 6 0.000090088 -0.001275774 0.000439357 5 6 0.000701695 -0.001268051 0.001305180 6 6 0.001926668 0.008052064 -0.003887584 7 8 0.000044885 0.000451627 0.000333630 8 6 0.002993783 0.001809270 0.000038712 9 6 -0.002472835 -0.002853651 0.003408135 10 6 -0.000200280 -0.001596589 -0.001523669 11 8 0.000762980 0.000054892 -0.000987447 12 6 -0.000927928 0.001143709 0.001053742 13 8 0.000000502 0.000253866 0.000582718 14 1 -0.001843589 -0.000575367 -0.000609759 15 1 0.002905998 -0.006526288 -0.001813681 16 1 0.000116723 0.000190648 -0.000068127 17 1 -0.000427346 -0.000091162 0.000037965 18 1 -0.000405232 0.000392645 0.000246285 19 1 0.000305464 -0.000168416 0.000147744 20 1 0.000350888 0.000250675 0.000521241 21 1 -0.000273695 -0.000220826 -0.000179223 22 1 -0.000204410 0.000328504 0.000356378 23 1 -0.000207326 -0.001129969 -0.000401694 ------------------------------------------------------------------- Cartesian Forces: Max 0.008052064 RMS 0.002023555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002711477 RMS 0.000686875 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 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 --- -0.04933 0.00309 0.00619 0.00806 0.00826 Eigenvalues --- 0.01097 0.01172 0.01257 0.01327 0.01736 Eigenvalues --- 0.01894 0.02215 0.02489 0.02653 0.03042 Eigenvalues --- 0.03127 0.03430 0.03524 0.03946 0.04036 Eigenvalues --- 0.04073 0.04462 0.04728 0.04888 0.05056 Eigenvalues --- 0.05515 0.07009 0.07580 0.07909 0.08477 Eigenvalues --- 0.10101 0.10136 0.10930 0.11406 0.11786 Eigenvalues --- 0.13082 0.14590 0.15795 0.16258 0.20787 Eigenvalues --- 0.26066 0.32591 0.32863 0.34880 0.36123 Eigenvalues --- 0.37404 0.37858 0.39960 0.40120 0.40314 Eigenvalues --- 0.40839 0.40924 0.41541 0.41829 0.43793 Eigenvalues --- 0.45855 0.46246 0.48280 0.52897 0.63536 Eigenvalues --- 0.71526 1.19666 1.20731 Eigenvectors required to have negative eigenvalues: R8 R16 D23 R3 D17 1 -0.61389 -0.32428 0.18461 0.18421 -0.18316 D25 D24 D7 D78 D50 1 0.16297 0.15753 0.14861 0.13696 -0.13271 RFO step: Lambda0=5.588189215D-05 Lambda=-2.07046303D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03705073 RMS(Int)= 0.00089418 Iteration 2 RMS(Cart)= 0.00101402 RMS(Int)= 0.00037888 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00037888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63614 0.00038 0.00000 -0.00552 -0.00507 2.63107 R2 2.63935 -0.00253 0.00000 -0.00424 -0.00388 2.63547 R3 6.59791 -0.00271 0.00000 -0.04748 -0.04801 6.54990 R4 2.08012 -0.00014 0.00000 -0.00051 -0.00051 2.07960 R5 2.63704 0.00135 0.00000 -0.00959 -0.00914 2.62790 R6 2.08060 -0.00013 0.00000 0.00016 0.00016 2.08076 R7 2.81631 0.00063 0.00000 0.00192 0.00187 2.81819 R8 3.97191 -0.00061 0.00000 0.11548 0.11551 4.08742 R9 2.08669 -0.00031 0.00000 -0.00394 -0.00394 2.08274 R10 2.87673 0.00005 0.00000 0.00496 0.00479 2.88153 R11 2.12039 0.00010 0.00000 0.00080 0.00080 2.12119 R12 2.12748 0.00019 0.00000 0.00109 0.00109 2.12856 R13 2.81645 -0.00151 0.00000 0.00254 0.00246 2.81891 R14 2.11988 0.00061 0.00000 -0.00077 -0.00077 2.11912 R15 2.12842 0.00001 0.00000 0.00019 0.00019 2.12861 R16 4.21628 -0.00194 0.00000 -0.13846 -0.13884 4.07744 R17 4.82838 -0.00262 0.00000 -0.14246 -0.14178 4.68660 R18 2.08118 -0.00023 0.00000 0.00095 0.00095 2.08213 R19 2.65588 0.00094 0.00000 0.00940 0.00921 2.66509 R20 2.66653 0.00092 0.00000 0.00015 0.00008 2.66661 R21 2.66492 0.00254 0.00000 -0.00435 -0.00450 2.66043 R22 2.82378 0.00029 0.00000 -0.01260 -0.01265 2.81113 R23 2.06507 0.00125 0.00000 -0.00001 -0.00001 2.06506 R24 2.80749 -0.00044 0.00000 -0.00113 -0.00099 2.80651 R25 2.07514 -0.00159 0.00000 0.00308 0.00311 2.07825 R26 2.30600 0.00118 0.00000 0.00059 0.00059 2.30658 R27 2.30693 0.00045 0.00000 -0.00005 -0.00005 2.30688 A1 2.06173 0.00038 0.00000 -0.00010 -0.00019 2.06154 A2 1.70113 0.00110 0.00000 0.03130 0.03073 1.73186 A3 2.09978 -0.00031 0.00000 -0.00001 0.00022 2.10000 A4 2.10769 -0.00002 0.00000 -0.00261 -0.00289 2.10481 A5 2.14307 -0.00025 0.00000 -0.01088 -0.01060 2.13247 A6 2.06615 -0.00041 0.00000 0.00153 0.00153 2.06767 A7 2.10044 0.00027 0.00000 -0.00101 -0.00102 2.09942 A8 2.10654 0.00004 0.00000 -0.00192 -0.00195 2.10459 A9 2.09640 -0.00108 0.00000 -0.00585 -0.00677 2.08962 A10 1.69325 0.00054 0.00000 -0.01293 -0.01285 1.68039 A11 2.08578 0.00041 0.00000 0.01977 0.01907 2.10485 A12 1.68431 -0.00034 0.00000 -0.01700 -0.01692 1.66740 A13 2.01765 0.00055 0.00000 0.01483 0.01400 2.03165 A14 1.71738 0.00003 0.00000 -0.03753 -0.03737 1.68001 A15 1.98050 0.00000 0.00000 0.00342 0.00274 1.98324 A16 1.92188 -0.00001 0.00000 -0.00303 -0.00276 1.91911 A17 1.87321 0.00011 0.00000 0.00371 0.00383 1.87704 A18 1.91803 -0.00001 0.00000 0.00579 0.00610 1.92413 A19 1.90504 -0.00005 0.00000 -0.00637 -0.00629 1.89875 A20 1.86077 -0.00003 0.00000 -0.00416 -0.00425 1.85653 A21 1.98542 0.00001 0.00000 -0.00748 -0.00817 1.97726 A22 1.91990 0.00011 0.00000 -0.00100 -0.00056 1.91934 A23 1.90215 -0.00001 0.00000 0.00175 0.00167 1.90383 A24 1.91620 -0.00010 0.00000 0.00992 0.01005 1.92625 A25 1.87980 -0.00007 0.00000 -0.00766 -0.00740 1.87240 A26 1.85538 0.00006 0.00000 0.00512 0.00503 1.86040 A27 2.09898 0.00053 0.00000 -0.02266 -0.02485 2.07413 A28 1.67573 0.00116 0.00000 0.03835 0.03903 1.71476 A29 2.10147 -0.00032 0.00000 -0.00243 -0.00268 2.09879 A30 1.61099 0.00019 0.00000 0.04905 0.04988 1.66087 A31 1.41314 0.00008 0.00000 0.03144 0.03144 1.44458 A32 2.03881 -0.00054 0.00000 0.00332 0.00289 2.04170 A33 1.70160 -0.00030 0.00000 -0.01904 -0.01942 1.68218 A34 1.43994 -0.00028 0.00000 -0.01674 -0.01681 1.42313 A35 1.88262 0.00085 0.00000 0.00354 0.00325 1.88586 A36 1.88336 0.00008 0.00000 -0.01202 -0.01243 1.87093 A37 1.75498 -0.00003 0.00000 0.02815 0.02820 1.78317 A38 1.59997 -0.00081 0.00000 -0.06885 -0.06899 1.53097 A39 1.85789 0.00025 0.00000 0.00942 0.00926 1.86715 A40 2.19514 -0.00018 0.00000 -0.00139 -0.00355 2.19160 A41 2.08017 0.00041 0.00000 0.02814 0.02819 2.10836 A42 1.86962 -0.00059 0.00000 0.01428 0.01369 1.88331 A43 1.67559 0.00086 0.00000 0.03757 0.03781 1.71341 A44 1.87257 -0.00009 0.00000 0.00018 -0.00038 1.87220 A45 2.17419 0.00057 0.00000 -0.00362 -0.00350 2.17070 A46 2.11089 -0.00060 0.00000 -0.01682 -0.01720 2.09369 A47 1.90675 -0.00073 0.00000 -0.00618 -0.00639 1.90036 A48 2.03211 0.00026 0.00000 -0.00286 -0.00280 2.02931 A49 2.34422 0.00046 0.00000 0.00883 0.00888 2.35310 A50 1.90249 -0.00020 0.00000 -0.00366 -0.00355 1.89894 A51 2.02326 0.00027 0.00000 0.00584 0.00578 2.02903 A52 2.35744 -0.00006 0.00000 -0.00217 -0.00223 2.35521 A53 1.40438 0.00043 0.00000 0.02122 0.02152 1.42590 A54 5.14722 -0.00070 0.00000 0.01020 0.01032 5.15754 D1 -0.03755 0.00086 0.00000 0.00329 0.00301 -0.03454 D2 2.95318 0.00011 0.00000 -0.00730 -0.00756 2.94562 D3 -0.64240 0.00102 0.00000 0.03553 0.03599 -0.60642 D4 2.34833 0.00026 0.00000 0.02494 0.02542 2.37374 D5 -3.00166 0.00054 0.00000 0.02061 0.02047 -2.98118 D6 -0.01093 -0.00021 0.00000 0.01003 0.00991 -0.00102 D7 0.58935 0.00035 0.00000 0.05374 0.05344 0.64279 D8 -1.08989 -0.00066 0.00000 -0.02277 -0.02275 -1.11264 D9 -2.87622 -0.00096 0.00000 -0.02359 -0.02347 -2.89969 D10 -2.73057 0.00064 0.00000 0.03662 0.03626 -2.69431 D11 1.87338 -0.00037 0.00000 -0.03989 -0.03993 1.83344 D12 0.08705 -0.00067 0.00000 -0.04072 -0.04065 0.04639 D13 0.01310 0.00006 0.00000 -0.04156 -0.04147 -0.02837 D14 -1.86966 0.00020 0.00000 -0.03705 -0.03691 -1.90657 D15 2.17552 0.00037 0.00000 -0.02181 -0.02195 2.15358 D16 0.29276 0.00051 0.00000 -0.01730 -0.01739 0.27537 D17 -0.55906 -0.00082 0.00000 -0.01376 -0.01372 -0.57278 D18 1.21648 -0.00115 0.00000 -0.04328 -0.04299 1.17349 D19 3.02835 -0.00068 0.00000 -0.09021 -0.09038 2.93797 D20 2.73394 -0.00009 0.00000 -0.00322 -0.00320 2.73074 D21 -1.77370 -0.00042 0.00000 -0.03274 -0.03248 -1.80618 D22 0.03817 0.00006 0.00000 -0.07967 -0.07986 -0.04170 D23 0.57927 0.00022 0.00000 -0.03369 -0.03379 0.54548 D24 2.73742 0.00019 0.00000 -0.02592 -0.02590 2.71153 D25 -1.52688 0.00021 0.00000 -0.03037 -0.03025 -1.55713 D26 -1.20131 0.00005 0.00000 -0.00653 -0.00690 -1.20821 D27 0.95685 0.00002 0.00000 0.00124 0.00099 0.95784 D28 2.97573 0.00004 0.00000 -0.00321 -0.00337 2.97237 D29 -2.99151 0.00007 0.00000 0.04139 0.04128 -2.95022 D30 -0.83335 0.00004 0.00000 0.04916 0.04917 -0.78418 D31 1.18553 0.00006 0.00000 0.04471 0.04482 1.23035 D32 -1.03602 0.00043 0.00000 -0.01161 -0.01089 -1.04690 D33 0.90617 0.00073 0.00000 0.00663 0.00694 0.91311 D34 3.00249 0.00095 0.00000 0.02353 0.02317 3.02566 D35 1.08494 -0.00064 0.00000 -0.02398 -0.02370 1.06124 D36 3.02712 -0.00034 0.00000 -0.00573 -0.00587 3.02125 D37 -1.15974 -0.00012 0.00000 0.01117 0.01035 -1.14939 D38 3.12977 -0.00014 0.00000 -0.02015 -0.01963 3.11014 D39 -1.21123 0.00016 0.00000 -0.00190 -0.00180 -1.21303 D40 0.88509 0.00038 0.00000 0.01500 0.01443 0.89952 D41 -0.04837 0.00013 0.00000 0.08225 0.08241 0.03404 D42 2.10945 0.00010 0.00000 0.08905 0.08920 2.19865 D43 -2.14600 0.00022 0.00000 0.09565 0.09590 -2.05010 D44 -2.20862 0.00016 0.00000 0.07931 0.07933 -2.12929 D45 -0.05080 0.00012 0.00000 0.08611 0.08613 0.03532 D46 1.97693 0.00025 0.00000 0.09272 0.09283 2.06976 D47 2.03972 0.00023 0.00000 0.08472 0.08464 2.12437 D48 -2.08564 0.00020 0.00000 0.09151 0.09144 -1.99421 D49 -0.05791 0.00033 0.00000 0.09812 0.09814 0.04023 D50 -0.51960 -0.00086 0.00000 -0.09568 -0.09517 -0.61476 D51 1.19654 0.00067 0.00000 -0.02465 -0.02465 1.17188 D52 1.59433 0.00050 0.00000 -0.01744 -0.01726 1.57707 D53 2.93470 0.00037 0.00000 -0.02022 -0.01996 2.91475 D54 -2.67942 -0.00095 0.00000 -0.09656 -0.09617 -2.77560 D55 -0.96329 0.00059 0.00000 -0.02554 -0.02566 -0.98895 D56 -0.56549 0.00041 0.00000 -0.01832 -0.01827 -0.58376 D57 0.77488 0.00029 0.00000 -0.02110 -0.02097 0.75391 D58 1.59060 -0.00093 0.00000 -0.10362 -0.10329 1.48731 D59 -2.97645 0.00061 0.00000 -0.03259 -0.03278 -3.00923 D60 -2.57865 0.00043 0.00000 -0.02538 -0.02539 -2.60404 D61 -1.23829 0.00031 0.00000 -0.02816 -0.02809 -1.26637 D62 0.97459 -0.00008 0.00000 -0.02652 -0.02586 0.94873 D63 -0.94857 -0.00016 0.00000 -0.04372 -0.04344 -0.99201 D64 -1.13302 -0.00077 0.00000 -0.01498 -0.01550 -1.14852 D65 -3.05618 -0.00085 0.00000 -0.03218 -0.03307 -3.08926 D66 3.10063 -0.00022 0.00000 -0.02448 -0.02433 3.07630 D67 1.17747 -0.00030 0.00000 -0.04168 -0.04191 1.13557 D68 -0.04230 0.00057 0.00000 0.02766 0.02766 -0.01464 D69 3.08614 0.00006 0.00000 0.01416 0.01440 3.10054 D70 0.00356 0.00004 0.00000 -0.00122 -0.00135 0.00220 D71 -3.13739 -0.00033 0.00000 -0.00410 -0.00420 -3.14159 D72 0.02680 0.00038 0.00000 0.02500 0.02469 0.05149 D73 1.80971 0.00107 0.00000 0.07245 0.07235 1.88206 D74 -1.85038 0.00062 0.00000 0.02913 0.02890 -1.82148 D75 -1.84460 0.00027 0.00000 -0.00587 -0.00593 -1.85053 D76 -0.06169 0.00096 0.00000 0.04158 0.04172 -0.01997 D77 2.56141 0.00051 0.00000 -0.00174 -0.00172 2.55969 D78 1.87162 -0.00073 0.00000 -0.07843 -0.07842 1.79320 D79 -2.62865 -0.00004 0.00000 -0.03098 -0.03077 -2.65942 D80 -0.00555 -0.00049 0.00000 -0.07431 -0.07422 -0.07977 D81 -1.89561 -0.00118 0.00000 -0.04533 -0.04525 -1.94085 D82 1.26244 -0.00054 0.00000 -0.02827 -0.02831 1.23412 D83 0.06622 -0.00102 0.00000 -0.04426 -0.04425 0.02198 D84 -3.05892 -0.00038 0.00000 -0.02720 -0.02731 -3.08623 D85 2.67831 -0.00032 0.00000 0.01154 0.01201 2.69032 D86 -0.44683 0.00032 0.00000 0.02860 0.02895 -0.41789 D87 1.95906 -0.00102 0.00000 0.00227 0.00230 1.96137 D88 -1.18335 -0.00055 0.00000 0.00594 0.00591 -1.17744 D89 0.03840 -0.00068 0.00000 -0.02697 -0.02674 0.01167 D90 -3.10402 -0.00021 0.00000 -0.02330 -0.02313 -3.12714 D91 -2.60734 -0.00066 0.00000 0.01000 0.00983 -2.59751 D92 0.53343 -0.00019 0.00000 0.01367 0.01344 0.54687 Item Value Threshold Converged? Maximum Force 0.002711 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.146573 0.001800 NO RMS Displacement 0.037189 0.001200 NO Predicted change in Energy=-1.279070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344357 -0.971156 1.031093 2 6 0 -0.231167 -0.518294 -0.280628 3 6 0 -1.261177 0.253957 -0.806503 4 6 0 -2.666207 0.007949 -0.371295 5 6 0 -2.782743 -0.491303 1.064776 6 6 0 -1.468419 -0.589976 1.763341 7 8 0 1.189198 1.943387 1.472344 8 6 0 -0.944957 1.971102 0.470150 9 6 0 -1.107663 1.537031 1.799479 10 6 0 0.504630 2.243212 0.276340 11 8 0 1.183674 2.676324 -0.640807 12 6 0 0.239941 1.512000 2.423161 13 8 0 0.675642 1.211198 3.523118 14 1 0 -1.697152 2.496279 -0.123627 15 1 0 -1.994453 1.744076 2.416098 16 1 0 -3.278714 0.938311 -0.509982 17 1 0 -3.104784 -0.766709 -1.061440 18 1 0 -3.483667 0.165856 1.643015 19 1 0 -3.237652 -1.521760 1.060614 20 1 0 -1.130315 0.788488 -1.761419 21 1 0 0.715614 -0.638321 -0.829810 22 1 0 0.511006 -1.453110 1.528212 23 1 0 -1.492308 -0.728729 2.856122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392302 0.000000 3 C 2.391280 1.390624 0.000000 4 C 2.883805 2.492904 1.491320 0.000000 5 C 2.485381 2.884679 2.524333 1.524839 0.000000 6 C 1.394633 2.390342 2.712797 2.519698 1.491702 7 O 3.322809 3.339195 3.748554 4.691383 4.676552 8 C 3.054875 2.696341 2.162967 2.743119 3.129613 9 C 2.732043 3.052778 2.908778 3.078865 2.731267 10 C 3.409193 2.911620 2.871891 3.933197 4.348106 11 O 4.293511 3.512419 3.445666 4.691955 5.354935 12 C 2.906083 3.413870 3.777135 4.303120 3.872343 13 O 3.466015 4.275737 4.838718 5.270884 4.571912 14 H 3.896991 3.355803 2.384199 2.681826 3.393590 15 H 3.466056 3.936982 3.625370 3.351858 2.728441 16 H 3.825106 3.385535 2.150982 1.122485 2.183952 17 H 3.469936 2.988152 2.122649 1.126386 2.168030 18 H 3.394483 3.840210 3.308679 2.179591 1.121389 19 H 2.945368 3.441631 3.247422 2.171848 1.126411 20 H 3.392963 2.169997 1.102141 2.213742 3.515076 21 H 2.167320 1.101092 2.168964 3.473416 3.981152 22 H 1.100478 2.167165 3.391991 3.979636 3.462459 23 H 2.169631 3.387323 3.799199 3.512401 2.220476 6 7 8 9 10 6 C 0.000000 7 O 3.683142 0.000000 8 C 2.916415 2.357918 0.000000 9 C 2.157687 2.355358 1.407838 0.000000 10 C 3.759129 1.410303 1.487584 2.327689 0.000000 11 O 4.845848 2.236657 2.502525 3.535988 1.220592 12 C 2.787859 1.411112 2.330023 1.485140 2.283325 13 O 3.307271 2.237301 3.538984 2.501455 3.411139 14 H 3.624629 3.344223 1.092785 2.228450 2.252079 15 H 2.480041 3.326564 2.222543 1.099765 3.327630 16 H 3.283417 4.990194 2.733814 3.225762 4.078574 17 H 3.269299 5.674765 3.808705 4.180977 4.886425 18 H 2.155687 5.002440 3.328600 2.747726 4.699970 19 H 2.119488 5.636822 4.219619 3.799866 5.366077 20 H 3.799791 4.143809 2.532358 3.638795 2.990272 21 H 3.390689 3.491334 3.355068 3.869065 3.093755 22 H 2.172189 3.463994 3.868404 3.410955 3.902566 23 H 1.101814 4.030573 3.644386 2.529450 4.413103 11 12 13 14 15 11 O 0.000000 12 C 3.410892 0.000000 13 O 4.443305 1.220747 0.000000 14 H 2.932413 3.347725 4.536555 0.000000 15 H 4.507133 2.246425 2.939193 2.665408 0.000000 16 H 4.790690 4.616641 5.654847 2.253414 3.295532 17 H 5.515639 5.340612 6.262740 3.675325 4.430593 18 H 5.770820 4.035590 4.682668 3.426883 2.303518 19 H 6.329839 4.811848 5.370927 4.463206 3.748142 20 H 3.189708 4.462262 5.600580 2.433150 4.371675 21 H 3.352861 3.928354 4.729726 4.018190 4.853473 22 H 4.712680 3.109064 3.332460 4.816867 4.157843 23 H 5.566308 2.865136 2.984662 4.395628 2.561354 16 17 18 19 20 16 H 0.000000 17 H 1.800403 0.000000 18 H 2.296538 2.885707 0.000000 19 H 2.918974 2.256296 1.802155 0.000000 20 H 2.490816 2.609049 4.185225 4.212124 0.000000 21 H 4.306126 3.829566 4.939183 4.470177 2.512197 22 H 4.922916 4.500153 4.311802 3.778332 4.305853 23 H 4.159439 4.236605 2.497484 2.626590 4.873877 21 22 23 21 H 0.000000 22 H 2.503201 0.000000 23 H 4.297580 2.510246 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 -0.872052 0.660295 1.447711 2 6 0 -0.861398 -0.731764 1.423905 3 6 0 -1.309981 -1.378595 0.277512 4 6 0 -2.400114 -0.768642 -0.537105 5 6 0 -2.408309 0.755808 -0.503677 6 6 0 -1.293830 1.334045 0.301776 7 8 0 2.156392 0.047310 0.225484 8 6 0 0.301837 -0.725622 -1.008605 9 6 0 0.269927 0.681623 -1.034122 10 6 0 1.505208 -1.118785 -0.227434 11 8 0 2.034250 -2.180015 0.061963 12 6 0 1.434012 1.163340 -0.247677 13 8 0 1.871913 2.260324 0.060691 14 1 0 -0.104727 -1.384746 -1.779605 15 1 0 -0.108995 1.278907 -1.876234 16 1 0 -2.336618 -1.133579 -1.596710 17 1 0 -3.380164 -1.145755 -0.129632 18 1 0 -2.386106 1.161923 -1.548708 19 1 0 -3.373121 1.108820 -0.041809 20 1 0 -1.142221 -2.459319 0.141103 21 1 0 -0.366990 -1.297173 2.229061 22 1 0 -0.387416 1.205582 2.271628 23 1 0 -1.105884 2.414156 0.192088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577060 0.8549906 0.6491689 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 468.3935111255 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) = -0.506713273713E-01 A.U. after 15 cycles Convg = 0.9708D-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 0.003258874 0.001364392 0.003995486 2 6 0.003566830 -0.003038603 -0.003231602 3 6 -0.002975313 0.005846678 0.001073720 4 6 -0.000180282 -0.000559354 -0.000264259 5 6 0.000626390 0.000962797 -0.000105199 6 6 -0.003450431 0.004206527 0.000388278 7 8 0.000022976 -0.000255891 -0.000149449 8 6 -0.002015520 -0.001064819 -0.004112499 9 6 -0.005898174 -0.000672904 0.004912139 10 6 0.000988067 0.000096251 0.001095820 11 8 0.000049115 -0.000963281 0.000102230 12 6 0.003455384 0.000366996 -0.000622185 13 8 0.000061796 0.000645161 -0.000426957 14 1 0.000282898 0.001155473 -0.000256532 15 1 0.002282448 -0.005388062 -0.002104701 16 1 0.000101686 -0.000061015 0.000590095 17 1 0.000192288 0.000225469 -0.000104180 18 1 0.000149058 0.000350469 0.000230523 19 1 -0.000160958 0.000343721 -0.000060226 20 1 0.000030381 -0.001552647 -0.000824435 21 1 0.000041576 -0.000311353 -0.000141014 22 1 0.000200706 -0.000353491 0.000130229 23 1 -0.000629795 -0.001342513 -0.000115282 ------------------------------------------------------------------- Cartesian Forces: Max 0.005898174 RMS 0.002017500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004031834 RMS 0.000767992 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 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 --- -0.04907 0.00230 0.00661 0.00804 0.00872 Eigenvalues --- 0.01094 0.01166 0.01276 0.01558 0.01749 Eigenvalues --- 0.01896 0.02205 0.02489 0.02639 0.03045 Eigenvalues --- 0.03116 0.03444 0.03528 0.03938 0.03983 Eigenvalues --- 0.04062 0.04376 0.04776 0.04844 0.05012 Eigenvalues --- 0.05458 0.06986 0.07570 0.07906 0.08476 Eigenvalues --- 0.10099 0.10144 0.10832 0.11365 0.11769 Eigenvalues --- 0.13089 0.14550 0.15685 0.16265 0.20850 Eigenvalues --- 0.26043 0.32596 0.32879 0.34887 0.36068 Eigenvalues --- 0.37296 0.37871 0.39945 0.40057 0.40220 Eigenvalues --- 0.40828 0.40922 0.41532 0.41797 0.43776 Eigenvalues --- 0.45709 0.46171 0.48229 0.52748 0.63369 Eigenvalues --- 0.71640 1.19667 1.20733 Eigenvectors required to have negative eigenvalues: R8 R16 D17 R3 D23 1 -0.60293 -0.34156 -0.18517 0.18264 0.18140 D25 D24 D7 D50 D78 1 0.16037 0.15534 0.15382 -0.14188 0.13190 RFO step: Lambda0=4.519609272D-05 Lambda=-1.39779493D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03343562 RMS(Int)= 0.00076342 Iteration 2 RMS(Cart)= 0.00088750 RMS(Int)= 0.00031304 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00031304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63107 0.00288 0.00000 0.01595 0.01597 2.64704 R2 2.63547 0.00265 0.00000 0.01969 0.02023 2.65570 R3 6.54990 -0.00058 0.00000 -0.04886 -0.04952 6.50038 R4 2.07960 0.00037 0.00000 -0.00091 -0.00091 2.07869 R5 2.62790 0.00403 0.00000 0.02163 0.02172 2.64962 R6 2.08076 0.00014 0.00000 -0.00101 -0.00101 2.07975 R7 2.81819 0.00007 0.00000 -0.00561 -0.00576 2.81243 R8 4.08742 -0.00167 0.00000 0.02573 0.02563 4.11305 R9 2.08274 -0.00004 0.00000 -0.00021 -0.00021 2.08253 R10 2.88153 0.00029 0.00000 -0.00388 -0.00418 2.87735 R11 2.12119 -0.00018 0.00000 -0.00038 -0.00038 2.12081 R12 2.12856 -0.00017 0.00000 -0.00014 -0.00014 2.12842 R13 2.81891 -0.00027 0.00000 0.00106 0.00097 2.81988 R14 2.11912 0.00023 0.00000 -0.00118 -0.00118 2.11794 R15 2.12861 -0.00025 0.00000 -0.00004 -0.00004 2.12857 R16 4.07744 -0.00129 0.00000 -0.06280 -0.06238 4.01505 R17 4.68660 -0.00304 0.00000 -0.08686 -0.08666 4.59994 R18 2.08213 0.00007 0.00000 0.00176 0.00176 2.08389 R19 2.66509 -0.00026 0.00000 -0.00847 -0.00864 2.65645 R20 2.66661 -0.00033 0.00000 -0.01069 -0.01097 2.65564 R21 2.66043 0.00284 0.00000 0.00316 0.00373 2.66416 R22 2.81113 0.00091 0.00000 -0.00049 -0.00032 2.81081 R23 2.06506 0.00050 0.00000 -0.00624 -0.00624 2.05882 R24 2.80651 0.00272 0.00000 0.02595 0.02594 2.83245 R25 2.07825 -0.00225 0.00000 -0.02622 -0.02565 2.05261 R26 2.30658 -0.00039 0.00000 0.00035 0.00035 2.30693 R27 2.30688 -0.00052 0.00000 -0.00038 -0.00038 2.30650 A1 2.06154 -0.00057 0.00000 -0.01808 -0.01809 2.04345 A2 1.73186 0.00042 0.00000 0.02267 0.02257 1.75443 A3 2.10000 -0.00025 0.00000 0.01405 0.01420 2.11420 A4 2.10481 0.00094 0.00000 0.00598 0.00577 2.11058 A5 2.13247 0.00038 0.00000 -0.02250 -0.02238 2.11010 A6 2.06767 -0.00092 0.00000 -0.00266 -0.00305 2.06462 A7 2.09942 0.00044 0.00000 0.00290 0.00308 2.10250 A8 2.10459 0.00044 0.00000 0.00136 0.00152 2.10611 A9 2.08962 0.00034 0.00000 0.01840 0.01833 2.10795 A10 1.68039 0.00055 0.00000 0.00022 0.00031 1.68071 A11 2.10485 -0.00074 0.00000 -0.01150 -0.01149 2.09336 A12 1.66740 -0.00090 0.00000 -0.02277 -0.02274 1.64466 A13 2.03165 0.00029 0.00000 -0.00353 -0.00348 2.02817 A14 1.68001 0.00064 0.00000 0.01291 0.01295 1.69296 A15 1.98324 0.00034 0.00000 -0.00551 -0.00613 1.97711 A16 1.91911 -0.00003 0.00000 0.00338 0.00356 1.92268 A17 1.87704 -0.00014 0.00000 0.00359 0.00378 1.88082 A18 1.92413 -0.00021 0.00000 0.00452 0.00469 1.92882 A19 1.89875 -0.00012 0.00000 -0.00285 -0.00263 1.89612 A20 1.85653 0.00015 0.00000 -0.00315 -0.00325 1.85327 A21 1.97726 0.00057 0.00000 0.00129 0.00068 1.97794 A22 1.91934 0.00009 0.00000 0.00222 0.00238 1.92171 A23 1.90383 -0.00046 0.00000 -0.00505 -0.00488 1.89895 A24 1.92625 -0.00036 0.00000 0.00475 0.00495 1.93120 A25 1.87240 0.00001 0.00000 -0.00847 -0.00835 1.86405 A26 1.86040 0.00012 0.00000 0.00510 0.00503 1.86543 A27 2.07413 0.00081 0.00000 0.00925 0.00887 2.08300 A28 1.71476 0.00033 0.00000 0.00912 0.00910 1.72387 A29 2.09879 -0.00075 0.00000 -0.01218 -0.01237 2.08642 A30 1.66087 -0.00100 0.00000 0.01056 0.01065 1.67151 A31 1.44458 -0.00043 0.00000 0.02696 0.02707 1.47165 A32 2.04170 0.00000 0.00000 -0.01250 -0.01277 2.02893 A33 1.68218 0.00051 0.00000 0.01973 0.01969 1.70188 A34 1.42313 0.00018 0.00000 -0.00387 -0.00350 1.41963 A35 1.88586 0.00045 0.00000 -0.00485 -0.00505 1.88081 A36 1.87093 0.00014 0.00000 -0.01157 -0.01141 1.85952 A37 1.78317 -0.00017 0.00000 -0.05049 -0.05097 1.73220 A38 1.53097 0.00005 0.00000 -0.00020 -0.00043 1.53055 A39 1.86715 -0.00045 0.00000 0.00845 0.00779 1.87494 A40 2.19160 0.00023 0.00000 0.04057 0.04055 2.23215 A41 2.10836 0.00022 0.00000 -0.01999 -0.02128 2.08708 A42 1.88331 0.00002 0.00000 0.00969 0.00905 1.89236 A43 1.71341 0.00035 0.00000 -0.03624 -0.03678 1.67663 A44 1.87220 -0.00092 0.00000 -0.02074 -0.02060 1.85160 A45 2.17070 0.00096 0.00000 0.05132 0.05101 2.22170 A46 2.09369 0.00002 0.00000 -0.01288 -0.01316 2.08052 A47 1.90036 0.00071 0.00000 0.00556 0.00581 1.90617 A48 2.02931 -0.00057 0.00000 -0.00294 -0.00312 2.02619 A49 2.35310 -0.00014 0.00000 -0.00225 -0.00241 2.35069 A50 1.89894 0.00022 0.00000 0.01227 0.01229 1.91123 A51 2.02903 -0.00049 0.00000 -0.00210 -0.00212 2.02691 A52 2.35521 0.00027 0.00000 -0.01020 -0.01023 2.34498 A53 1.42590 0.00048 0.00000 -0.01849 -0.01775 1.40815 A54 5.15754 -0.00028 0.00000 -0.02554 -0.02648 5.13106 D1 -0.03454 0.00084 0.00000 0.03013 0.02979 -0.00475 D2 2.94562 0.00060 0.00000 0.04138 0.04108 2.98670 D3 -0.60642 0.00080 0.00000 0.02095 0.02148 -0.58494 D4 2.37374 0.00057 0.00000 0.03219 0.03276 2.40651 D5 -2.98118 0.00005 0.00000 0.01841 0.01817 -2.96301 D6 -0.00102 -0.00019 0.00000 0.02965 0.02946 0.02844 D7 0.64279 -0.00119 0.00000 -0.00939 -0.00936 0.63343 D8 -1.11264 -0.00042 0.00000 -0.02939 -0.02962 -1.14225 D9 -2.89969 -0.00102 0.00000 -0.05524 -0.05517 -2.95485 D10 -2.69431 -0.00053 0.00000 0.00330 0.00323 -2.69109 D11 1.83344 0.00024 0.00000 -0.01671 -0.01703 1.81641 D12 0.04639 -0.00037 0.00000 -0.04256 -0.04258 0.00381 D13 -0.02837 0.00005 0.00000 -0.02968 -0.02993 -0.05830 D14 -1.90657 0.00096 0.00000 -0.01087 -0.01131 -1.91788 D15 2.15358 0.00030 0.00000 -0.00455 -0.00455 2.14902 D16 0.27537 0.00120 0.00000 0.01425 0.01407 0.28944 D17 -0.57278 0.00005 0.00000 -0.00280 -0.00267 -0.57544 D18 1.17349 -0.00060 0.00000 -0.02542 -0.02541 1.14808 D19 2.93797 0.00033 0.00000 -0.01263 -0.01258 2.92539 D20 2.73074 0.00029 0.00000 -0.01423 -0.01412 2.71662 D21 -1.80618 -0.00036 0.00000 -0.03685 -0.03686 -1.84304 D22 -0.04170 0.00057 0.00000 -0.02405 -0.02404 -0.06573 D23 0.54548 -0.00007 0.00000 -0.04714 -0.04722 0.49826 D24 2.71153 -0.00012 0.00000 -0.04262 -0.04282 2.66871 D25 -1.55713 -0.00003 0.00000 -0.04261 -0.04271 -1.59984 D26 -1.20821 -0.00025 0.00000 -0.03752 -0.03728 -1.24549 D27 0.95784 -0.00030 0.00000 -0.03300 -0.03287 0.92496 D28 2.97237 -0.00021 0.00000 -0.03299 -0.03276 2.93960 D29 -2.95022 -0.00055 0.00000 -0.03962 -0.03954 -2.98977 D30 -0.78418 -0.00061 0.00000 -0.03510 -0.03514 -0.81932 D31 1.23035 -0.00052 0.00000 -0.03509 -0.03503 1.19532 D32 -1.04690 -0.00040 0.00000 -0.01335 -0.01350 -1.06040 D33 0.91311 -0.00092 0.00000 -0.02952 -0.02920 0.88391 D34 3.02566 -0.00069 0.00000 -0.05429 -0.05427 2.97139 D35 1.06124 -0.00013 0.00000 0.00126 0.00114 1.06238 D36 3.02125 -0.00065 0.00000 -0.01491 -0.01457 3.00668 D37 -1.14939 -0.00042 0.00000 -0.03968 -0.03964 -1.18902 D38 3.11014 0.00012 0.00000 -0.00415 -0.00436 3.10578 D39 -1.21303 -0.00040 0.00000 -0.02032 -0.02007 -1.23310 D40 0.89952 -0.00017 0.00000 -0.04509 -0.04514 0.85438 D41 0.03404 -0.00006 0.00000 0.06609 0.06602 0.10006 D42 2.19865 -0.00005 0.00000 0.07495 0.07485 2.27350 D43 -2.05010 -0.00012 0.00000 0.07945 0.07943 -1.97067 D44 -2.12929 -0.00010 0.00000 0.06220 0.06224 -2.06705 D45 0.03532 -0.00009 0.00000 0.07106 0.07107 0.10639 D46 2.06976 -0.00016 0.00000 0.07555 0.07565 2.14541 D47 2.12437 -0.00010 0.00000 0.06511 0.06506 2.18942 D48 -1.99421 -0.00009 0.00000 0.07397 0.07389 -1.92032 D49 0.04023 -0.00016 0.00000 0.07846 0.07847 0.11869 D50 -0.61476 0.00031 0.00000 -0.04795 -0.04802 -0.66278 D51 1.17188 0.00028 0.00000 -0.02923 -0.02908 1.14280 D52 1.57707 0.00036 0.00000 -0.01705 -0.01714 1.55994 D53 2.91475 0.00033 0.00000 -0.00344 -0.00356 2.91119 D54 -2.77560 0.00005 0.00000 -0.05546 -0.05548 -2.83108 D55 -0.98895 0.00003 0.00000 -0.03674 -0.03654 -1.02549 D56 -0.58376 0.00010 0.00000 -0.02456 -0.02460 -0.60836 D57 0.75391 0.00007 0.00000 -0.01095 -0.01101 0.74290 D58 1.48731 0.00009 0.00000 -0.05925 -0.05932 1.42798 D59 -3.00923 0.00006 0.00000 -0.04053 -0.04039 -3.04962 D60 -2.60404 0.00014 0.00000 -0.02835 -0.02844 -2.63248 D61 -1.26637 0.00011 0.00000 -0.01474 -0.01486 -1.28123 D62 0.94873 0.00082 0.00000 0.00606 0.00590 0.95463 D63 -0.99201 0.00167 0.00000 0.04048 0.04046 -0.95154 D64 -1.14852 0.00014 0.00000 -0.00748 -0.00751 -1.15603 D65 -3.08926 0.00100 0.00000 0.02693 0.02705 -3.06220 D66 3.07630 0.00023 0.00000 0.00023 0.00015 3.07646 D67 1.13557 0.00109 0.00000 0.03464 0.03472 1.17028 D68 -0.01464 0.00006 0.00000 0.02028 0.01996 0.00532 D69 3.10054 0.00022 0.00000 0.03206 0.03143 3.13197 D70 0.00220 0.00015 0.00000 -0.00424 -0.00381 -0.00161 D71 -3.14159 -0.00003 0.00000 -0.01235 -0.01199 3.12960 D72 0.05149 0.00003 0.00000 0.01301 0.01312 0.06461 D73 1.88206 0.00004 0.00000 -0.03253 -0.03307 1.84899 D74 -1.82148 0.00005 0.00000 -0.01027 -0.01052 -1.83200 D75 -1.85053 0.00035 0.00000 0.07146 0.07206 -1.77847 D76 -0.01997 0.00037 0.00000 0.02592 0.02587 0.00590 D77 2.55969 0.00038 0.00000 0.04818 0.04841 2.60810 D78 1.79320 0.00030 0.00000 0.02148 0.02114 1.81434 D79 -2.65942 0.00032 0.00000 -0.02406 -0.02505 -2.68447 D80 -0.07977 0.00033 0.00000 -0.00180 -0.00251 -0.08227 D81 -1.94085 -0.00019 0.00000 0.00192 0.00160 -1.93925 D82 1.23412 -0.00039 0.00000 -0.01301 -0.01291 1.22121 D83 0.02198 -0.00027 0.00000 -0.02903 -0.02916 -0.00719 D84 -3.08623 -0.00047 0.00000 -0.04395 -0.04368 -3.12991 D85 2.69032 -0.00020 0.00000 0.03854 0.03726 2.72758 D86 -0.41789 -0.00040 0.00000 0.02362 0.02274 -0.39514 D87 1.96137 -0.00043 0.00000 -0.02377 -0.02364 1.93773 D88 -1.17744 -0.00020 0.00000 -0.01352 -0.01339 -1.19083 D89 0.01167 -0.00033 0.00000 -0.01430 -0.01452 -0.00286 D90 -3.12714 -0.00010 0.00000 -0.00405 -0.00428 -3.13142 D91 -2.59751 -0.00072 0.00000 -0.06018 -0.05980 -2.65731 D92 0.54687 -0.00049 0.00000 -0.04994 -0.04955 0.49732 Item Value Threshold Converged? Maximum Force 0.004032 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 0.180255 0.001800 NO RMS Displacement 0.033642 0.001200 NO Predicted change in Energy=-7.929891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309898 -0.930778 1.056803 2 6 0 -0.213456 -0.503445 -0.273684 3 6 0 -1.263131 0.259794 -0.804326 4 6 0 -2.666804 0.034462 -0.364004 5 6 0 -2.773241 -0.495843 1.059316 6 6 0 -1.461432 -0.552940 1.768263 7 8 0 1.175311 1.893196 1.455419 8 6 0 -0.969102 1.994012 0.477597 9 6 0 -1.145875 1.547879 1.803223 10 6 0 0.488780 2.201659 0.268151 11 8 0 1.176316 2.580937 -0.666587 12 6 0 0.224034 1.492158 2.408902 13 8 0 0.660885 1.173982 3.503279 14 1 0 -1.683666 2.524617 -0.150755 15 1 0 -2.003380 1.720992 2.447062 16 1 0 -3.264091 0.977747 -0.477932 17 1 0 -3.130004 -0.716860 -1.063678 18 1 0 -3.511750 0.112542 1.642915 19 1 0 -3.171195 -1.549048 1.025506 20 1 0 -1.132652 0.780542 -1.766750 21 1 0 0.721896 -0.640242 -0.837272 22 1 0 0.549347 -1.384924 1.572014 23 1 0 -1.502922 -0.710628 2.858890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400754 0.000000 3 C 2.406225 1.402117 0.000000 4 C 2.916400 2.513248 1.488273 0.000000 5 C 2.501447 2.886078 2.514872 1.522626 0.000000 6 C 1.405336 2.393626 2.705194 2.518834 1.492216 7 O 3.215520 3.265327 3.704112 4.639724 4.632005 8 C 3.053593 2.715275 2.176532 2.725862 3.129328 9 C 2.720247 3.064454 2.910708 3.049677 2.716343 10 C 3.327465 2.846807 2.826701 3.879959 4.306187 11 O 4.184621 3.405768 3.370101 4.620137 5.295689 12 C 2.825575 3.371957 3.749028 4.262726 3.841509 13 O 3.370116 4.224179 4.805522 5.227610 4.533707 14 H 3.909629 3.368351 2.394458 2.685686 3.431418 15 H 3.439853 3.943908 3.640685 3.344638 2.726332 16 H 3.837335 3.397355 2.150774 1.122283 2.185299 17 H 3.534855 3.029173 2.122812 1.126314 2.164077 18 H 3.418173 3.864135 3.326704 2.178934 1.120766 19 H 2.927500 3.395497 3.203264 2.166252 1.126388 20 H 3.402645 2.173198 1.102027 2.208609 3.508182 21 H 2.176357 1.100558 2.179789 3.487477 3.979180 22 H 1.099997 2.182997 3.411329 4.013284 3.477487 23 H 2.172392 3.393916 3.797152 3.506683 2.213213 6 7 8 9 10 6 C 0.000000 7 O 3.610245 0.000000 8 C 2.897443 2.358984 0.000000 9 C 2.124674 2.372364 1.409811 0.000000 10 C 3.693438 1.405730 1.487416 2.335802 0.000000 11 O 4.765228 2.230673 2.501291 3.543973 1.220776 12 C 2.726471 1.405307 2.324945 1.498867 2.270748 13 O 3.239872 2.230613 3.533279 2.508859 3.398793 14 H 3.633645 3.339497 1.089482 2.249726 2.235913 15 H 2.434182 3.334229 2.241219 1.086192 3.345080 16 H 3.261591 4.927898 2.685666 3.164737 4.017293 17 H 3.291032 5.629740 3.793923 4.157515 4.836023 18 H 2.159255 5.017412 3.370898 2.771869 4.717905 19 H 2.113577 5.561113 4.207457 3.781233 5.294980 20 H 3.792439 4.116682 2.556630 3.651533 2.964700 21 H 3.400494 3.446785 3.395239 3.904952 3.058220 22 H 2.184936 3.339385 3.862726 3.395375 3.816714 23 H 1.102748 3.990308 3.642883 2.518485 4.377239 11 12 13 14 15 11 O 0.000000 12 C 3.398663 0.000000 13 O 4.430912 1.220548 0.000000 14 H 2.906674 3.355166 4.546769 0.000000 15 H 4.532636 2.239463 2.917726 2.738008 0.000000 16 H 4.724725 4.556912 5.594103 2.235530 3.270687 17 H 5.438523 5.309251 6.229223 3.665037 4.420147 18 H 5.779684 4.055387 4.690256 3.518132 2.347114 19 H 6.230635 4.763434 5.314047 4.493449 3.752036 20 H 3.127798 4.447816 5.580751 2.440667 4.404410 21 H 3.257549 3.915691 4.704840 4.034150 4.877438 22 H 4.597008 3.013936 3.207838 4.820664 4.114467 23 H 5.517400 2.834983 2.940927 4.422380 2.516512 16 17 18 19 20 16 H 0.000000 17 H 1.797991 0.000000 18 H 2.303890 2.856447 0.000000 19 H 2.941709 2.249205 1.805008 0.000000 20 H 2.498594 2.593441 4.210956 4.168853 0.000000 21 H 4.316840 3.859308 4.964048 4.410445 2.514340 22 H 4.932221 4.575020 4.328966 3.764046 4.320383 23 H 4.133607 4.246643 2.488292 2.616750 4.874139 21 22 23 21 H 0.000000 22 H 2.527644 0.000000 23 H 4.314670 2.514464 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 -0.772625 0.663366 1.452441 2 6 0 -0.808754 -0.736699 1.427489 3 6 0 -1.306306 -1.368313 0.278822 4 6 0 -2.390810 -0.742090 -0.525326 5 6 0 -2.397549 0.778447 -0.445878 6 6 0 -1.237535 1.335834 0.309368 7 8 0 2.125043 0.025233 0.213136 8 6 0 0.282200 -0.716827 -1.058902 9 6 0 0.244660 0.692438 -1.070262 10 6 0 1.460245 -1.124527 -0.247486 11 8 0 1.954385 -2.194368 0.071199 12 6 0 1.421870 1.145857 -0.260823 13 8 0 1.865199 2.235641 0.064090 14 1 0 -0.122381 -1.402998 -1.802175 15 1 0 -0.134129 1.334366 -1.860363 16 1 0 -2.324564 -1.079799 -1.593541 17 1 0 -3.374462 -1.127344 -0.134697 18 1 0 -2.446582 1.217841 -1.475755 19 1 0 -3.328068 1.109554 0.095649 20 1 0 -1.161997 -2.452107 0.140871 21 1 0 -0.327506 -1.321604 2.225935 22 1 0 -0.243397 1.204520 2.250603 23 1 0 -1.066306 2.420611 0.209408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562891 0.8767092 0.6638873 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 469.9989795787 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) = -0.503855548041E-01 A.U. after 15 cycles Convg = 0.4192D-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 -0.007215477 0.007483412 -0.006163478 2 6 -0.006069819 -0.001257378 0.004521239 3 6 0.007148134 0.001483383 0.005459645 4 6 0.000071442 -0.002455049 -0.000366350 5 6 0.001855281 -0.001159579 -0.000291649 6 6 0.003253382 0.001332434 -0.001372677 7 8 0.000940207 -0.000615741 0.000811783 8 6 -0.000456624 -0.005602986 -0.005845830 9 6 0.012962996 -0.003383775 0.000863729 10 6 -0.000552859 0.002644179 -0.001440768 11 8 0.000302497 0.000137333 -0.001185656 12 6 -0.003576795 -0.000198115 0.002015157 13 8 -0.000032966 0.000385199 0.001546074 14 1 -0.002645177 0.002067144 0.001242548 15 1 -0.005240412 -0.000566039 0.000561605 16 1 0.000187909 0.000184047 0.000621543 17 1 0.000150702 0.000069503 -0.000514703 18 1 0.000454266 0.000467845 0.000450731 19 1 -0.001060969 0.000152912 0.000324157 20 1 0.000364117 -0.001295932 -0.000766705 21 1 -0.000325588 0.000618246 0.000243423 22 1 -0.000574434 -0.000070555 -0.000687754 23 1 0.000060187 -0.000420485 -0.000026065 ------------------------------------------------------------------- Cartesian Forces: Max 0.012962996 RMS 0.003043261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007255873 RMS 0.001298514 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 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 --- -0.04859 -0.00391 0.00665 0.00845 0.00911 Eigenvalues --- 0.01093 0.01237 0.01280 0.01714 0.01879 Eigenvalues --- 0.01996 0.02264 0.02576 0.02668 0.03042 Eigenvalues --- 0.03165 0.03454 0.03527 0.03931 0.04040 Eigenvalues --- 0.04270 0.04395 0.04761 0.04901 0.05030 Eigenvalues --- 0.05522 0.06974 0.07590 0.07905 0.08475 Eigenvalues --- 0.10117 0.10266 0.10894 0.11405 0.11776 Eigenvalues --- 0.13141 0.14575 0.15723 0.16274 0.21086 Eigenvalues --- 0.26007 0.32668 0.32966 0.34904 0.36014 Eigenvalues --- 0.37308 0.37904 0.39933 0.40037 0.40208 Eigenvalues --- 0.40822 0.40915 0.41530 0.41786 0.43826 Eigenvalues --- 0.45792 0.46160 0.48239 0.52739 0.63624 Eigenvalues --- 0.71781 1.19667 1.20748 Eigenvectors required to have negative eigenvalues: R8 R16 D17 R3 D23 1 -0.59666 -0.35430 -0.18719 0.17555 0.17181 D50 D7 D25 D24 D58 1 -0.15571 0.15319 0.15197 0.14724 -0.14065 RFO step: Lambda0=7.946865030D-05 Lambda=-4.69356214D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06353216 RMS(Int)= 0.00252216 Iteration 2 RMS(Cart)= 0.00292533 RMS(Int)= 0.00075712 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00075711 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64704 -0.00664 0.00000 -0.03538 -0.03564 2.61140 R2 2.65570 -0.00488 0.00000 -0.04646 -0.04557 2.61013 R3 6.50038 -0.00218 0.00000 -0.09685 -0.09817 6.40221 R4 2.07869 -0.00074 0.00000 0.00061 0.00061 2.07930 R5 2.64962 -0.00726 0.00000 -0.03126 -0.03104 2.61858 R6 2.07975 -0.00048 0.00000 0.00047 0.00047 2.08023 R7 2.81243 -0.00019 0.00000 0.00436 0.00381 2.81624 R8 4.11305 -0.00245 0.00000 0.05111 0.05151 4.16456 R9 2.08253 0.00010 0.00000 0.00052 0.00052 2.08305 R10 2.87735 -0.00132 0.00000 0.00020 -0.00017 2.87718 R11 2.12081 -0.00001 0.00000 0.00176 0.00176 2.12257 R12 2.12842 0.00021 0.00000 -0.00106 -0.00106 2.12737 R13 2.81988 -0.00224 0.00000 -0.00057 -0.00031 2.81957 R14 2.11794 0.00019 0.00000 -0.00144 -0.00144 2.11650 R15 2.12857 0.00022 0.00000 0.00149 0.00149 2.13005 R16 4.01505 -0.00201 0.00000 -0.03167 -0.03029 3.98476 R17 4.59994 0.00073 0.00000 -0.08025 -0.08143 4.51851 R18 2.08389 0.00003 0.00000 0.00046 0.00046 2.08435 R19 2.65645 0.00250 0.00000 0.01523 0.01541 2.67185 R20 2.65564 0.00161 0.00000 0.00583 0.00608 2.66173 R21 2.66416 0.00205 0.00000 0.00962 0.01002 2.67418 R22 2.81081 0.00041 0.00000 0.00299 0.00284 2.81365 R23 2.05882 0.00203 0.00000 0.01118 0.01118 2.07000 R24 2.83245 -0.00206 0.00000 -0.02224 -0.02224 2.81021 R25 2.05261 0.00511 0.00000 0.04347 0.04558 2.09819 R26 2.30693 0.00112 0.00000 0.00016 0.00016 2.30709 R27 2.30650 0.00127 0.00000 0.00062 0.00062 2.30712 A1 2.04345 0.00264 0.00000 0.03202 0.03114 2.07460 A2 1.75443 0.00128 0.00000 0.02406 0.02273 1.77716 A3 2.11420 -0.00103 0.00000 -0.01372 -0.01329 2.10091 A4 2.11058 -0.00156 0.00000 -0.01734 -0.01688 2.09369 A5 2.11010 0.00003 0.00000 -0.00138 -0.00018 2.10992 A6 2.06462 0.00053 0.00000 -0.00429 -0.00475 2.05987 A7 2.10250 -0.00001 0.00000 0.00522 0.00553 2.10803 A8 2.10611 -0.00054 0.00000 -0.00007 0.00008 2.10619 A9 2.10795 -0.00107 0.00000 0.00056 -0.00008 2.10787 A10 1.68071 0.00041 0.00000 0.00083 0.00107 1.68177 A11 2.09336 0.00081 0.00000 -0.00201 -0.00232 2.09103 A12 1.64466 0.00069 0.00000 -0.02085 -0.02134 1.62331 A13 2.02817 -0.00007 0.00000 -0.00254 -0.00162 2.02656 A14 1.69296 -0.00019 0.00000 0.03173 0.03181 1.72478 A15 1.97711 -0.00007 0.00000 -0.00868 -0.01211 1.96500 A16 1.92268 -0.00005 0.00000 -0.00283 -0.00191 1.92077 A17 1.88082 -0.00009 0.00000 0.01302 0.01407 1.89489 A18 1.92882 -0.00008 0.00000 -0.00629 -0.00558 1.92325 A19 1.89612 0.00018 0.00000 0.01291 0.01418 1.91030 A20 1.85327 0.00013 0.00000 -0.00724 -0.00772 1.84556 A21 1.97794 -0.00092 0.00000 -0.00167 -0.00450 1.97344 A22 1.92171 0.00096 0.00000 0.00380 0.00455 1.92627 A23 1.89895 -0.00022 0.00000 -0.00087 0.00008 1.89903 A24 1.93120 -0.00032 0.00000 0.00132 0.00227 1.93347 A25 1.86405 0.00080 0.00000 -0.00449 -0.00377 1.86028 A26 1.86543 -0.00028 0.00000 0.00182 0.00135 1.86678 A27 2.08300 -0.00168 0.00000 -0.04087 -0.04228 2.04072 A28 1.72387 -0.00067 0.00000 -0.01489 -0.01317 1.71069 A29 2.08642 0.00162 0.00000 0.01201 0.01169 2.09811 A30 1.67151 0.00168 0.00000 0.05604 0.05613 1.72764 A31 1.47165 -0.00018 0.00000 0.01327 0.01300 1.48465 A32 2.02893 -0.00021 0.00000 -0.00061 -0.00177 2.02716 A33 1.70188 -0.00038 0.00000 0.02799 0.02698 1.72886 A34 1.41963 0.00004 0.00000 0.04541 0.04589 1.46552 A35 1.88081 0.00062 0.00000 0.00583 0.00562 1.88643 A36 1.85952 -0.00037 0.00000 -0.01415 -0.01298 1.84653 A37 1.73220 0.00087 0.00000 0.04667 0.04555 1.77776 A38 1.53055 0.00052 0.00000 -0.02226 -0.02339 1.50715 A39 1.87494 -0.00029 0.00000 -0.01482 -0.01464 1.86030 A40 2.23215 -0.00048 0.00000 -0.02423 -0.02503 2.20711 A41 2.08708 0.00035 0.00000 0.03939 0.03992 2.12700 A42 1.89236 -0.00101 0.00000 0.00857 0.00631 1.89867 A43 1.67663 0.00138 0.00000 0.07408 0.07321 1.74984 A44 1.85160 0.00129 0.00000 0.02260 0.02156 1.87316 A45 2.22170 -0.00248 0.00000 -0.06843 -0.06839 2.15331 A46 2.08052 0.00123 0.00000 0.03467 0.03486 2.11538 A47 1.90617 -0.00099 0.00000 -0.00227 -0.00279 1.90338 A48 2.02619 0.00099 0.00000 -0.00005 0.00020 2.02640 A49 2.35069 0.00000 0.00000 0.00243 0.00268 2.35337 A50 1.91123 -0.00062 0.00000 -0.01160 -0.01195 1.89929 A51 2.02691 0.00082 0.00000 0.00905 0.00912 2.03603 A52 2.34498 -0.00019 0.00000 0.00278 0.00285 2.34783 A53 1.40815 -0.00053 0.00000 0.07499 0.07579 1.48394 A54 5.13106 0.00103 0.00000 0.03071 0.02818 5.15923 D1 -0.00475 -0.00003 0.00000 0.04810 0.04815 0.04339 D2 2.98670 -0.00019 0.00000 0.05450 0.05478 3.04147 D3 -0.58494 0.00031 0.00000 0.05531 0.05573 -0.52921 D4 2.40651 0.00016 0.00000 0.06171 0.06236 2.46887 D5 -2.96301 -0.00016 0.00000 0.04400 0.04375 -2.91927 D6 0.02844 -0.00031 0.00000 0.05040 0.05038 0.07881 D7 0.63343 0.00074 0.00000 0.00520 0.00456 0.63799 D8 -1.14225 -0.00037 0.00000 -0.04066 -0.04162 -1.18387 D9 -2.95485 0.00002 0.00000 -0.06823 -0.06900 -3.02385 D10 -2.69109 0.00093 0.00000 0.00967 0.00931 -2.68178 D11 1.81641 -0.00018 0.00000 -0.03618 -0.03687 1.77954 D12 0.00381 0.00020 0.00000 -0.06375 -0.06425 -0.06044 D13 -0.05830 0.00085 0.00000 -0.01694 -0.01622 -0.07452 D14 -1.91788 -0.00055 0.00000 -0.03286 -0.03258 -1.95046 D15 2.14902 0.00015 0.00000 -0.02229 -0.02155 2.12748 D16 0.28944 -0.00126 0.00000 -0.03821 -0.03791 0.25153 D17 -0.57544 -0.00056 0.00000 -0.01225 -0.01142 -0.58686 D18 1.14808 0.00028 0.00000 -0.03626 -0.03597 1.11211 D19 2.92539 0.00050 0.00000 0.00114 0.00162 2.92701 D20 2.71662 -0.00046 0.00000 -0.01914 -0.01853 2.69809 D21 -1.84304 0.00039 0.00000 -0.04315 -0.04308 -1.88612 D22 -0.06573 0.00061 0.00000 -0.00575 -0.00549 -0.07122 D23 0.49826 0.00032 0.00000 -0.09365 -0.09323 0.40502 D24 2.66871 0.00012 0.00000 -0.11052 -0.11073 2.55798 D25 -1.59984 0.00020 0.00000 -0.11335 -0.11307 -1.71290 D26 -1.24549 -0.00039 0.00000 -0.08185 -0.08135 -1.32684 D27 0.92496 -0.00059 0.00000 -0.09872 -0.09885 0.82611 D28 2.93960 -0.00051 0.00000 -0.10155 -0.10119 2.83842 D29 -2.98977 -0.00052 0.00000 -0.10649 -0.10597 -3.09574 D30 -0.81932 -0.00072 0.00000 -0.12335 -0.12347 -0.94279 D31 1.19532 -0.00064 0.00000 -0.12619 -0.12581 1.06952 D32 -1.06040 0.00145 0.00000 0.01111 0.01098 -1.04942 D33 0.88391 0.00136 0.00000 0.00879 0.00849 0.89239 D34 2.97139 0.00185 0.00000 0.04724 0.04709 3.01848 D35 1.06238 0.00055 0.00000 0.00815 0.00744 1.06982 D36 3.00668 0.00046 0.00000 0.00584 0.00495 3.01163 D37 -1.18902 0.00094 0.00000 0.04429 0.04356 -1.14547 D38 3.10578 0.00057 0.00000 0.00653 0.00629 3.11208 D39 -1.23310 0.00048 0.00000 0.00422 0.00380 -1.22929 D40 0.85438 0.00096 0.00000 0.04267 0.04241 0.89679 D41 0.10006 0.00004 0.00000 0.14338 0.14321 0.24326 D42 2.27350 -0.00033 0.00000 0.14682 0.14639 2.41989 D43 -1.97067 -0.00025 0.00000 0.15065 0.15066 -1.82001 D44 -2.06705 0.00021 0.00000 0.15844 0.15874 -1.90831 D45 0.10639 -0.00015 0.00000 0.16187 0.16192 0.26831 D46 2.14541 -0.00008 0.00000 0.16571 0.16619 2.31160 D47 2.18942 0.00000 0.00000 0.16316 0.16296 2.35239 D48 -1.92032 -0.00037 0.00000 0.16660 0.16615 -1.75418 D49 0.11869 -0.00029 0.00000 0.17043 0.17042 0.28911 D50 -0.66278 0.00051 0.00000 -0.10066 -0.10033 -0.76312 D51 1.14280 0.00034 0.00000 -0.09411 -0.09414 1.04866 D52 1.55994 0.00075 0.00000 -0.09186 -0.09268 1.46726 D53 2.91119 0.00075 0.00000 -0.03320 -0.03371 2.87748 D54 -2.83108 0.00019 0.00000 -0.10545 -0.10474 -2.93582 D55 -1.02549 0.00001 0.00000 -0.09890 -0.09855 -1.12404 D56 -0.60836 0.00043 0.00000 -0.09665 -0.09709 -0.70544 D57 0.74290 0.00042 0.00000 -0.03799 -0.03812 0.70477 D58 1.42798 0.00024 0.00000 -0.10575 -0.10539 1.32259 D59 -3.04962 0.00006 0.00000 -0.09920 -0.09920 3.13437 D60 -2.63248 0.00047 0.00000 -0.09695 -0.09773 -2.73021 D61 -1.28123 0.00047 0.00000 -0.03828 -0.03877 -1.32000 D62 0.95463 -0.00138 0.00000 -0.01173 -0.01189 0.94274 D63 -0.95154 -0.00307 0.00000 -0.06694 -0.06761 -1.01915 D64 -1.15603 0.00009 0.00000 0.02017 0.02133 -1.13469 D65 -3.06220 -0.00160 0.00000 -0.03504 -0.03438 -3.09658 D66 3.07646 0.00004 0.00000 0.00440 0.00400 3.08046 D67 1.17028 -0.00165 0.00000 -0.05081 -0.05172 1.11857 D68 0.00532 -0.00028 0.00000 -0.00493 -0.00511 0.00020 D69 3.13197 -0.00019 0.00000 0.00162 0.00160 3.13357 D70 -0.00161 0.00023 0.00000 0.03889 0.03894 0.03733 D71 3.12960 0.00052 0.00000 0.05733 0.05771 -3.09587 D72 0.06461 -0.00105 0.00000 -0.00054 -0.00043 0.06418 D73 1.84899 0.00064 0.00000 0.09442 0.09398 1.94297 D74 -1.83200 0.00136 0.00000 0.09041 0.08880 -1.74320 D75 -1.77847 -0.00176 0.00000 -0.04117 -0.04029 -1.81877 D76 0.00590 -0.00007 0.00000 0.05378 0.05412 0.06003 D77 2.60810 0.00066 0.00000 0.04978 0.04894 2.65704 D78 1.81434 -0.00088 0.00000 -0.05310 -0.05215 1.76219 D79 -2.68447 0.00081 0.00000 0.04186 0.04227 -2.64220 D80 -0.08227 0.00154 0.00000 0.03786 0.03708 -0.04519 D81 -1.93925 0.00037 0.00000 -0.03130 -0.03120 -1.97045 D82 1.22121 0.00024 0.00000 -0.03952 -0.03966 1.18155 D83 -0.00719 0.00022 0.00000 -0.03251 -0.03189 -0.03908 D84 -3.12991 0.00010 0.00000 -0.04073 -0.04035 3.11293 D85 2.72758 -0.00080 0.00000 -0.03967 -0.03968 2.68790 D86 -0.39514 -0.00093 0.00000 -0.04789 -0.04814 -0.44328 D87 1.93773 -0.00040 0.00000 -0.01882 -0.01843 1.91930 D88 -1.19083 -0.00077 0.00000 -0.04200 -0.04199 -1.23282 D89 -0.00286 -0.00010 0.00000 -0.05901 -0.05936 -0.06222 D90 -3.13142 -0.00047 0.00000 -0.08219 -0.08291 3.06885 D91 -2.65731 0.00063 0.00000 -0.01759 -0.01621 -2.67351 D92 0.49732 0.00026 0.00000 -0.04077 -0.03976 0.45756 Item Value Threshold Converged? Maximum Force 0.007256 0.000450 NO RMS Force 0.001299 0.000300 NO Maximum Displacement 0.320177 0.001800 NO RMS Displacement 0.063441 0.001200 NO Predicted change in Energy=-3.125210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343154 -0.918653 1.036536 2 6 0 -0.258576 -0.547885 -0.291998 3 6 0 -1.277382 0.231203 -0.816588 4 6 0 -2.681684 0.068501 -0.344970 5 6 0 -2.764005 -0.544809 1.046143 6 6 0 -1.455923 -0.543833 1.763875 7 8 0 1.199524 1.950127 1.500112 8 6 0 -0.927010 1.987879 0.467161 9 6 0 -1.099638 1.534238 1.796431 10 6 0 0.532658 2.215865 0.282022 11 8 0 1.236717 2.574212 -0.648776 12 6 0 0.235176 1.563857 2.451306 13 8 0 0.638938 1.343412 3.582199 14 1 0 -1.674901 2.499451 -0.148344 15 1 0 -2.030465 1.693859 2.380281 16 1 0 -3.211541 1.058700 -0.364130 17 1 0 -3.231968 -0.586582 -1.076663 18 1 0 -3.550943 -0.028956 1.653624 19 1 0 -3.077370 -1.623256 0.949831 20 1 0 -1.148502 0.712103 -1.800048 21 1 0 0.653233 -0.747374 -0.875599 22 1 0 0.528225 -1.352342 1.549680 23 1 0 -1.497441 -0.729906 2.850267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381892 0.000000 3 C 2.372556 1.385691 0.000000 4 C 2.889940 2.500838 1.490289 0.000000 5 C 2.449565 2.840388 2.506394 1.522538 0.000000 6 C 1.381219 2.379132 2.700250 2.514890 1.492052 7 O 3.290085 3.402612 3.802217 4.691334 4.705353 8 C 3.018776 2.730060 2.203788 2.724417 3.181868 9 C 2.677010 3.066620 2.925297 3.039218 2.766854 10 C 3.340890 2.931529 2.902080 3.916157 4.367287 11 O 4.187646 3.480040 3.440718 4.660982 5.348534 12 C 2.915287 3.496993 3.839652 4.308517 3.926327 13 O 3.544269 4.403627 4.925304 5.298545 4.645103 14 H 3.854987 3.363460 2.397815 2.638520 3.446805 15 H 3.387903 3.912299 3.595340 3.239269 2.707330 16 H 3.754922 3.362488 2.151846 1.123214 2.181834 17 H 3.594597 3.075428 2.134671 1.125754 2.174176 18 H 3.385597 3.859328 3.367300 2.181624 1.120004 19 H 2.824875 3.262540 3.130370 2.166822 1.127175 20 H 3.369594 2.157256 1.102302 2.209553 3.505779 21 H 2.162957 1.100809 2.165264 3.474031 3.925766 22 H 1.100320 2.158237 3.371507 3.988986 3.427016 23 H 2.158152 3.382565 3.797102 3.499917 2.212082 6 7 8 9 10 6 C 0.000000 7 O 3.652506 0.000000 8 C 2.893231 2.364436 0.000000 9 C 2.108643 2.355189 1.415115 0.000000 10 C 3.710294 1.413885 1.488921 2.328615 0.000000 11 O 4.774243 2.237987 2.504160 3.538240 1.220859 12 C 2.788321 1.408525 2.338226 1.487100 2.284602 13 O 3.355061 2.239965 3.545559 2.499606 3.415207 14 H 3.600849 3.358792 1.095397 2.246045 2.266926 15 H 2.391092 3.357559 2.228024 1.110314 3.353324 16 H 3.190410 4.871092 2.602596 3.058479 3.971848 17 H 3.350346 5.719508 3.784716 4.159252 4.885913 18 H 2.160176 5.148521 3.515728 2.910818 4.857604 19 H 2.111141 5.600330 4.230523 3.820723 5.311980 20 H 3.791232 4.235208 2.610920 3.689574 3.069628 21 H 3.384788 3.635787 3.432460 3.926583 3.183616 22 H 2.153232 3.370370 3.800873 3.323126 3.786698 23 H 1.102993 4.034738 3.659364 2.528866 4.403948 11 12 13 14 15 11 O 0.000000 12 C 3.410926 0.000000 13 O 4.446724 1.220876 0.000000 14 H 2.955257 3.358856 4.539519 0.000000 15 H 4.541441 2.270479 2.948412 2.677564 0.000000 16 H 4.707951 4.479032 5.520939 2.117449 3.054531 17 H 5.490251 5.393704 6.357184 3.579082 4.312132 18 H 5.916013 4.184261 4.812265 3.627597 2.409974 19 H 6.227811 4.835813 5.435203 4.491060 3.761044 20 H 3.237614 4.551271 5.706319 2.489946 4.383704 21 H 3.380064 4.072451 4.923774 4.060908 4.874691 22 H 4.555545 3.066435 3.377940 4.751143 4.064005 23 H 5.534990 2.902151 3.065695 4.410431 2.525795 16 17 18 19 20 16 H 0.000000 17 H 1.793063 0.000000 18 H 2.317223 2.804846 0.000000 19 H 2.989546 2.281506 1.805932 0.000000 20 H 2.537346 2.559434 4.271855 4.090999 0.000000 21 H 4.296508 3.893721 4.958647 4.244615 2.496183 22 H 4.843723 4.650066 4.289728 3.665179 4.277152 23 H 4.058275 4.295335 2.477933 2.627910 4.881248 21 22 23 21 H 0.000000 22 H 2.502717 0.000000 23 H 4.302066 2.486418 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 -0.827200 0.605152 1.442740 2 6 0 -0.941376 -0.771218 1.395899 3 6 0 -1.396791 -1.347068 0.220683 4 6 0 -2.401268 -0.649409 -0.630938 5 6 0 -2.410686 0.856862 -0.409174 6 6 0 -1.218258 1.344471 0.343536 7 8 0 2.167108 -0.022175 0.232270 8 6 0 0.291999 -0.699919 -1.038629 9 6 0 0.291420 0.714251 -0.986904 10 6 0 1.462306 -1.154065 -0.237994 11 8 0 1.922492 -2.241088 0.073622 12 6 0 1.502015 1.130178 -0.229983 13 8 0 2.011089 2.204674 0.047215 14 1 0 -0.147082 -1.322677 -1.825569 15 1 0 -0.134432 1.354591 -1.787787 16 1 0 -2.214887 -0.880682 -1.714167 17 1 0 -3.420174 -1.068726 -0.400014 18 1 0 -2.510482 1.394175 -1.386796 19 1 0 -3.313879 1.127571 0.208468 20 1 0 -1.309244 -2.436094 0.074303 21 1 0 -0.553327 -1.396870 2.214287 22 1 0 -0.280261 1.090389 2.264998 23 1 0 -1.034706 2.431626 0.312008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2634220 0.8496368 0.6453400 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 468.2109239432 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) = -0.489031395717E-01 A.U. after 15 cycles Convg = 0.5896D-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 0.020543772 -0.010268974 0.007926691 2 6 0.007284769 -0.001178956 -0.012132289 3 6 -0.006780411 0.008845925 -0.006015697 4 6 -0.000856699 0.000542339 0.000916755 5 6 -0.004015533 0.001709179 0.000036429 6 6 -0.016499164 0.002692999 0.010471353 7 8 -0.001386026 0.000509102 -0.001278546 8 6 0.002008321 -0.007494814 -0.000045999 9 6 -0.015374683 0.003648328 0.000584380 10 6 -0.001473919 0.001122938 0.000886401 11 8 -0.000383924 -0.000396690 0.001466818 12 6 0.001098000 -0.000540190 -0.001450243 13 8 0.000450624 0.000029687 -0.001385846 14 1 0.003467815 0.000685349 0.001961468 15 1 0.009359239 -0.002471565 -0.003625133 16 1 -0.000373069 -0.000220951 0.000192705 17 1 0.001186354 -0.000781353 0.000392754 18 1 0.000016568 0.001039585 -0.000059147 19 1 -0.001132085 0.000507461 0.000430657 20 1 -0.000265304 0.000607636 -0.000032489 21 1 0.001113626 0.001233776 0.000262662 22 1 0.001770806 -0.001753981 -0.000088042 23 1 0.000240922 0.001933170 0.000584357 ------------------------------------------------------------------- Cartesian Forces: Max 0.020543772 RMS 0.005151211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017727243 RMS 0.002529142 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 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 --- -0.04850 -0.00027 0.00676 0.00846 0.00926 Eigenvalues --- 0.01098 0.01241 0.01287 0.01712 0.01878 Eigenvalues --- 0.01990 0.02256 0.02566 0.02672 0.03045 Eigenvalues --- 0.03164 0.03461 0.03534 0.03941 0.04049 Eigenvalues --- 0.04251 0.04461 0.04741 0.04912 0.05007 Eigenvalues --- 0.05523 0.07026 0.07604 0.07902 0.08472 Eigenvalues --- 0.10128 0.10509 0.10935 0.11443 0.11819 Eigenvalues --- 0.13198 0.14565 0.15602 0.16278 0.21608 Eigenvalues --- 0.26006 0.32691 0.33081 0.34949 0.35795 Eigenvalues --- 0.37301 0.37925 0.39940 0.40059 0.40220 Eigenvalues --- 0.40797 0.40934 0.41523 0.41775 0.43864 Eigenvalues --- 0.45914 0.46247 0.48205 0.52960 0.63638 Eigenvalues --- 0.71889 1.19667 1.20761 Eigenvectors required to have negative eigenvalues: R8 R16 D17 R3 D23 1 -0.59254 -0.36291 -0.18945 0.17239 0.16324 D50 D7 D58 D25 D54 1 -0.16311 0.15178 -0.14872 0.14230 -0.14218 RFO step: Lambda0=1.383700208D-04 Lambda=-3.99257404D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06172921 RMS(Int)= 0.00278367 Iteration 2 RMS(Cart)= 0.00322006 RMS(Int)= 0.00072591 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00072590 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61140 0.01392 0.00000 0.01998 0.01984 2.63124 R2 2.61013 0.01773 0.00000 0.02306 0.02278 2.63291 R3 6.40221 0.00459 0.00000 0.10218 0.10211 6.50432 R4 2.07930 0.00205 0.00000 0.00009 0.00009 2.07939 R5 2.61858 0.01064 0.00000 0.01157 0.01167 2.63025 R6 2.08023 0.00056 0.00000 -0.00011 -0.00011 2.08012 R7 2.81624 0.00304 0.00000 -0.00137 -0.00147 2.81476 R8 4.16456 -0.00254 0.00000 -0.04484 -0.04446 4.12009 R9 2.08305 0.00026 0.00000 -0.00015 -0.00015 2.08290 R10 2.87718 0.00276 0.00000 0.00101 0.00097 2.87815 R11 2.12257 -0.00002 0.00000 -0.00144 -0.00144 2.12112 R12 2.12737 -0.00038 0.00000 0.00099 0.00099 2.12835 R13 2.81957 0.00416 0.00000 -0.00158 -0.00153 2.81804 R14 2.11650 0.00044 0.00000 0.00312 0.00312 2.11962 R15 2.13005 -0.00021 0.00000 -0.00167 -0.00167 2.12838 R16 3.98476 0.00021 0.00000 0.05828 0.05860 4.04335 R17 4.51851 -0.00622 0.00000 0.12323 0.12269 4.64120 R18 2.08435 0.00024 0.00000 -0.00116 -0.00116 2.08319 R19 2.67185 -0.00243 0.00000 -0.00798 -0.00768 2.66418 R20 2.66173 -0.00092 0.00000 -0.00113 -0.00077 2.66095 R21 2.67418 -0.00175 0.00000 -0.00581 -0.00602 2.66816 R22 2.81365 -0.00258 0.00000 0.00013 -0.00003 2.81362 R23 2.07000 -0.00315 0.00000 -0.00541 -0.00541 2.06459 R24 2.81021 0.00014 0.00000 0.00597 0.00589 2.81610 R25 2.09819 -0.00973 0.00000 -0.02187 -0.02154 2.07665 R26 2.30709 -0.00146 0.00000 -0.00035 -0.00035 2.30673 R27 2.30712 -0.00114 0.00000 -0.00043 -0.00043 2.30669 A1 2.07460 -0.00463 0.00000 -0.01203 -0.01284 2.06176 A2 1.77716 -0.00281 0.00000 -0.02666 -0.02744 1.74972 A3 2.10091 0.00128 0.00000 0.00186 0.00240 2.10331 A4 2.09369 0.00330 0.00000 0.01027 0.01057 2.10427 A5 2.10992 0.00118 0.00000 0.01220 0.01301 2.12293 A6 2.05987 -0.00130 0.00000 0.00437 0.00343 2.06330 A7 2.10803 0.00061 0.00000 -0.00542 -0.00485 2.10318 A8 2.10619 0.00061 0.00000 0.00037 0.00078 2.10697 A9 2.10787 0.00129 0.00000 -0.00456 -0.00560 2.10227 A10 1.68177 0.00025 0.00000 -0.00486 -0.00430 1.67747 A11 2.09103 -0.00148 0.00000 0.00613 0.00600 2.09703 A12 1.62331 -0.00236 0.00000 0.02813 0.02736 1.65067 A13 2.02656 0.00058 0.00000 -0.00023 0.00100 2.02756 A14 1.72478 0.00108 0.00000 -0.02712 -0.02703 1.69774 A15 1.96500 0.00367 0.00000 0.01975 0.01547 1.98047 A16 1.92077 -0.00119 0.00000 -0.00263 -0.00147 1.91930 A17 1.89489 -0.00105 0.00000 -0.01727 -0.01585 1.87905 A18 1.92325 -0.00197 0.00000 -0.00028 0.00076 1.92401 A19 1.91030 -0.00053 0.00000 -0.01161 -0.01008 1.90022 A20 1.84556 0.00090 0.00000 0.01108 0.01041 1.85597 A21 1.97344 -0.00036 0.00000 0.00779 0.00352 1.97696 A22 1.92627 -0.00072 0.00000 -0.00646 -0.00538 1.92088 A23 1.89903 0.00066 0.00000 0.00216 0.00357 1.90259 A24 1.93347 0.00055 0.00000 -0.00880 -0.00732 1.92615 A25 1.86028 0.00009 0.00000 0.01092 0.01194 1.87222 A26 1.86678 -0.00018 0.00000 -0.00549 -0.00616 1.86062 A27 2.04072 0.00276 0.00000 0.04178 0.03965 2.08037 A28 1.71069 -0.00103 0.00000 -0.00222 -0.00089 1.70980 A29 2.09811 -0.00177 0.00000 -0.00769 -0.00842 2.08969 A30 1.72764 -0.00270 0.00000 -0.05865 -0.05867 1.66897 A31 1.48465 0.00003 0.00000 -0.03514 -0.03499 1.44967 A32 2.02716 0.00043 0.00000 0.00421 0.00370 2.03086 A33 1.72886 0.00089 0.00000 -0.01579 -0.01601 1.71285 A34 1.46552 0.00013 0.00000 -0.01790 -0.01789 1.44763 A35 1.88643 0.00006 0.00000 -0.00181 -0.00182 1.88461 A36 1.84653 0.00219 0.00000 0.01368 0.01374 1.86028 A37 1.77776 -0.00111 0.00000 -0.01680 -0.01683 1.76093 A38 1.50715 0.00018 0.00000 0.02718 0.02711 1.53426 A39 1.86030 0.00130 0.00000 0.00437 0.00436 1.86467 A40 2.20711 -0.00131 0.00000 0.00389 0.00303 2.21014 A41 2.12700 -0.00065 0.00000 -0.02132 -0.02098 2.10602 A42 1.89867 0.00202 0.00000 -0.00822 -0.00925 1.88942 A43 1.74984 -0.00087 0.00000 -0.03895 -0.03869 1.71115 A44 1.87316 -0.00133 0.00000 -0.00485 -0.00529 1.86786 A45 2.15331 0.00313 0.00000 0.01905 0.01935 2.17266 A46 2.11538 -0.00195 0.00000 -0.01655 -0.01657 2.09882 A47 1.90338 0.00001 0.00000 0.00200 0.00148 1.90486 A48 2.02640 -0.00067 0.00000 0.00001 0.00025 2.02665 A49 2.35337 0.00066 0.00000 -0.00208 -0.00184 2.35153 A50 1.89929 0.00002 0.00000 0.00371 0.00331 1.90260 A51 2.03603 -0.00097 0.00000 -0.00583 -0.00567 2.03036 A52 2.34783 0.00095 0.00000 0.00223 0.00239 2.35022 A53 1.48394 0.00123 0.00000 -0.05165 -0.05161 1.43233 A54 5.15923 0.00024 0.00000 0.00170 0.00157 5.16080 D1 0.04339 0.00037 0.00000 -0.04962 -0.04989 -0.00650 D2 3.04147 -0.00024 0.00000 -0.05483 -0.05477 2.98671 D3 -0.52921 0.00027 0.00000 -0.06024 -0.05963 -0.58884 D4 2.46887 -0.00035 0.00000 -0.06545 -0.06450 2.40437 D5 -2.91927 0.00035 0.00000 -0.05127 -0.05178 -2.97104 D6 0.07881 -0.00027 0.00000 -0.05648 -0.05665 0.02216 D7 0.63799 -0.00165 0.00000 -0.01669 -0.01783 0.62016 D8 -1.18387 0.00129 0.00000 0.04078 0.04049 -1.14338 D9 -3.02385 0.00142 0.00000 0.06347 0.06265 -2.96121 D10 -2.68178 -0.00183 0.00000 -0.01592 -0.01680 -2.69858 D11 1.77954 0.00111 0.00000 0.04155 0.04152 1.82106 D12 -0.06044 0.00124 0.00000 0.06424 0.06367 0.00324 D13 -0.07452 -0.00128 0.00000 0.02982 0.02997 -0.04454 D14 -1.95046 -0.00001 0.00000 0.03235 0.03242 -1.91804 D15 2.12748 -0.00027 0.00000 0.02288 0.02319 2.15066 D16 0.25153 0.00100 0.00000 0.02541 0.02564 0.27717 D17 -0.58686 0.00131 0.00000 0.01319 0.01425 -0.57262 D18 1.11211 -0.00107 0.00000 0.04250 0.04275 1.15486 D19 2.92701 -0.00002 0.00000 0.00905 0.00966 2.93667 D20 2.69809 0.00192 0.00000 0.01889 0.01961 2.71770 D21 -1.88612 -0.00046 0.00000 0.04821 0.04812 -1.83801 D22 -0.07122 0.00060 0.00000 0.01476 0.01503 -0.05620 D23 0.40502 0.00064 0.00000 0.10428 0.10462 0.50964 D24 2.55798 -0.00018 0.00000 0.11600 0.11565 2.67363 D25 -1.71290 -0.00034 0.00000 0.11810 0.11843 -1.59448 D26 -1.32684 0.00159 0.00000 0.09346 0.09388 -1.23297 D27 0.82611 0.00077 0.00000 0.10518 0.10492 0.93103 D28 2.83842 0.00062 0.00000 0.10728 0.10769 2.94611 D29 -3.09574 0.00149 0.00000 0.10961 0.11013 -2.98562 D30 -0.94279 0.00067 0.00000 0.12134 0.12116 -0.82162 D31 1.06952 0.00051 0.00000 0.12344 0.12394 1.19345 D32 -1.04942 -0.00289 0.00000 -0.00121 -0.00112 -1.05054 D33 0.89239 -0.00117 0.00000 0.00167 0.00161 0.89400 D34 3.01848 -0.00186 0.00000 -0.01543 -0.01535 3.00313 D35 1.06982 -0.00194 0.00000 -0.00189 -0.00283 1.06699 D36 3.01163 -0.00021 0.00000 0.00099 -0.00010 3.01153 D37 -1.14547 -0.00091 0.00000 -0.01611 -0.01706 -1.16252 D38 3.11208 -0.00167 0.00000 -0.00022 -0.00050 3.11157 D39 -1.22929 0.00006 0.00000 0.00266 0.00223 -1.22707 D40 0.89679 -0.00064 0.00000 -0.01444 -0.01473 0.88206 D41 0.24326 -0.00080 0.00000 -0.16833 -0.16857 0.07470 D42 2.41989 -0.00090 0.00000 -0.17913 -0.17975 2.24014 D43 -1.82001 -0.00113 0.00000 -0.18820 -0.18816 -2.00818 D44 -1.90831 -0.00042 0.00000 -0.17878 -0.17842 -2.08673 D45 0.26831 -0.00052 0.00000 -0.18958 -0.18960 0.07871 D46 2.31160 -0.00075 0.00000 -0.19865 -0.19802 2.11358 D47 2.35239 -0.00008 0.00000 -0.18528 -0.18558 2.16680 D48 -1.75418 -0.00017 0.00000 -0.19608 -0.19676 -1.95094 D49 0.28911 -0.00041 0.00000 -0.20515 -0.20518 0.08393 D50 -0.76312 0.00097 0.00000 0.13267 0.13294 -0.63017 D51 1.04866 -0.00095 0.00000 0.10916 0.10817 1.15683 D52 1.46726 -0.00137 0.00000 0.09881 0.09843 1.56570 D53 2.87748 -0.00128 0.00000 0.05998 0.05925 2.93672 D54 -2.93582 0.00176 0.00000 0.14219 0.14308 -2.79274 D55 -1.12404 -0.00016 0.00000 0.11868 0.11831 -1.00574 D56 -0.70544 -0.00058 0.00000 0.10834 0.10857 -0.59688 D57 0.70477 -0.00049 0.00000 0.06950 0.06938 0.77415 D58 1.32259 0.00163 0.00000 0.14706 0.14746 1.47005 D59 3.13437 -0.00028 0.00000 0.12355 0.12269 -3.02613 D60 -2.73021 -0.00071 0.00000 0.11321 0.11295 -2.61727 D61 -1.32000 -0.00062 0.00000 0.07437 0.07376 -1.24624 D62 0.94274 0.00253 0.00000 0.01195 0.01217 0.95491 D63 -1.01915 0.00372 0.00000 0.03733 0.03725 -0.98191 D64 -1.13469 0.00060 0.00000 -0.01643 -0.01490 -1.14959 D65 -3.09658 0.00178 0.00000 0.00895 0.01018 -3.08640 D66 3.08046 0.00063 0.00000 -0.00096 -0.00104 3.07942 D67 1.11857 0.00181 0.00000 0.02442 0.02404 1.14260 D68 0.00020 -0.00074 0.00000 -0.01088 -0.01081 -0.01060 D69 3.13357 -0.00088 0.00000 -0.01839 -0.01825 3.11532 D70 0.03733 0.00017 0.00000 -0.01986 -0.01997 0.01736 D71 -3.09587 0.00048 0.00000 -0.03030 -0.03035 -3.12622 D72 0.06418 -0.00002 0.00000 -0.01043 -0.01057 0.05361 D73 1.94297 -0.00074 0.00000 -0.06073 -0.06068 1.88229 D74 -1.74320 -0.00186 0.00000 -0.07148 -0.07186 -1.81506 D75 -1.81877 -0.00018 0.00000 0.00106 0.00090 -1.81786 D76 0.06003 -0.00090 0.00000 -0.04924 -0.04920 0.01082 D77 2.65704 -0.00202 0.00000 -0.05999 -0.06038 2.59666 D78 1.76219 0.00142 0.00000 0.03707 0.03707 1.79926 D79 -2.64220 0.00070 0.00000 -0.01323 -0.01304 -2.65524 D80 -0.04519 -0.00042 0.00000 -0.02398 -0.02422 -0.06941 D81 -1.97045 -0.00140 0.00000 0.02857 0.02873 -1.94172 D82 1.18155 -0.00121 0.00000 0.03807 0.03813 1.21968 D83 -0.03908 0.00099 0.00000 0.03836 0.03852 -0.00056 D84 3.11293 0.00119 0.00000 0.04785 0.04791 -3.12234 D85 2.68790 -0.00076 0.00000 0.01174 0.01183 2.69973 D86 -0.44328 -0.00056 0.00000 0.02123 0.02123 -0.42205 D87 1.91930 0.00193 0.00000 0.01743 0.01719 1.93648 D88 -1.23282 0.00154 0.00000 0.03046 0.03022 -1.20260 D89 -0.06222 0.00052 0.00000 0.04441 0.04446 -0.01776 D90 3.06885 0.00013 0.00000 0.05744 0.05749 3.12634 D91 -2.67351 -0.00029 0.00000 0.04158 0.04174 -2.63177 D92 0.45756 -0.00069 0.00000 0.05462 0.05478 0.51233 Item Value Threshold Converged? Maximum Force 0.017727 0.000450 NO RMS Force 0.002529 0.000300 NO Maximum Displacement 0.315366 0.001800 NO RMS Displacement 0.061556 0.001200 NO Predicted change in Energy=-2.372300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328567 -0.941491 1.038091 2 6 0 -0.225906 -0.513176 -0.282804 3 6 0 -1.264147 0.249333 -0.809994 4 6 0 -2.667889 0.022607 -0.366437 5 6 0 -2.776639 -0.496008 1.061462 6 6 0 -1.462087 -0.575814 1.761022 7 8 0 1.186483 1.921074 1.472406 8 6 0 -0.953832 1.983594 0.474365 9 6 0 -1.118439 1.535638 1.803192 10 6 0 0.502435 2.222821 0.277156 11 8 0 1.189781 2.621872 -0.649317 12 6 0 0.234726 1.514207 2.427082 13 8 0 0.664948 1.230142 3.533517 14 1 0 -1.692657 2.513958 -0.131016 15 1 0 -2.008785 1.726584 2.418370 16 1 0 -3.263952 0.966525 -0.483148 17 1 0 -3.129106 -0.731690 -1.064157 18 1 0 -3.492723 0.137929 1.647510 19 1 0 -3.208830 -1.535899 1.042184 20 1 0 -1.136772 0.765969 -1.775270 21 1 0 0.710607 -0.652594 -0.844192 22 1 0 0.531716 -1.405655 1.543336 23 1 0 -1.496399 -0.750112 2.848993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392393 0.000000 3 C 2.389307 1.391867 0.000000 4 C 2.893892 2.501467 1.489509 0.000000 5 C 2.488385 2.883329 2.519030 1.523050 0.000000 6 C 1.393275 2.389412 2.707429 2.517568 1.491242 7 O 3.267764 3.316803 3.742948 4.673511 4.660204 8 C 3.043824 2.708697 2.180260 2.736862 3.133007 9 C 2.710248 3.057063 2.916257 3.065510 2.725321 10 C 3.358937 2.886125 2.863104 3.912302 4.331223 11 O 4.224959 3.459339 3.417093 4.660238 5.327328 12 C 2.876985 3.415545 3.784862 4.295787 3.869651 13 O 3.454014 4.289183 4.852781 5.270255 4.575497 14 H 3.894571 3.367186 2.402740 2.685765 3.414223 15 H 3.441936 3.935927 3.627545 3.330631 2.714905 16 H 3.817221 3.385170 2.149514 1.122450 2.182268 17 H 3.508060 3.014437 2.122517 1.126276 2.167495 18 H 3.398297 3.849954 3.319380 2.179365 1.121652 19 H 2.940961 3.420437 3.224811 2.169279 1.126292 20 H 3.388748 2.166412 1.102223 2.209461 3.511239 21 H 2.169408 1.100750 2.171243 3.478272 3.977049 22 H 1.100367 2.169170 3.391500 3.990569 3.464806 23 H 2.163290 3.387985 3.800133 3.508343 2.213335 6 7 8 9 10 6 C 0.000000 7 O 3.651393 0.000000 8 C 2.909361 2.362402 0.000000 9 C 2.139650 2.360221 1.411929 0.000000 10 C 3.727407 1.409821 1.488904 2.329858 0.000000 11 O 4.802846 2.234466 2.503025 3.538727 1.220671 12 C 2.773265 1.408115 2.333687 1.490218 2.279470 13 O 3.305676 2.235523 3.542112 2.503562 3.408183 14 H 3.630381 3.348420 1.092536 2.242320 2.251620 15 H 2.456018 3.338025 2.226687 1.098917 3.337255 16 H 3.265245 4.953960 2.699614 3.186607 4.042525 17 H 3.284036 5.665300 3.804161 4.171961 4.869944 18 H 2.155412 5.010513 3.350928 2.759539 4.710195 19 H 2.118868 5.608434 4.218325 3.792520 5.337296 20 H 3.796258 4.156823 2.564553 3.660344 3.003642 21 H 3.393174 3.495262 3.385031 3.891325 3.093343 22 H 2.170547 3.391295 3.851826 3.382565 3.843164 23 H 1.102378 4.028409 3.661473 2.541890 4.409990 11 12 13 14 15 11 O 0.000000 12 C 3.406359 0.000000 13 O 4.439422 1.220649 0.000000 14 H 2.930653 3.355319 4.542608 0.000000 15 H 4.521401 2.253557 2.939193 2.686868 0.000000 16 H 4.754316 4.583681 5.624886 2.233274 3.251451 17 H 5.483727 5.343049 6.275528 3.669928 4.407519 18 H 5.776784 4.049166 4.694272 3.471154 2.306539 19 H 6.284585 4.804077 5.372511 4.480683 3.738687 20 H 3.181979 4.483372 5.625377 2.463340 4.389737 21 H 3.315073 3.952559 4.765619 4.038731 4.868253 22 H 4.632683 3.065095 3.305450 4.807771 4.126833 23 H 5.551937 2.881309 3.010216 4.424152 2.565541 16 17 18 19 20 16 H 0.000000 17 H 1.799914 0.000000 18 H 2.297523 2.870817 0.000000 19 H 2.931177 2.256055 1.802418 0.000000 20 H 2.496937 2.591922 4.202423 4.186892 0.000000 21 H 4.306857 3.846821 4.949897 4.438539 2.508393 22 H 4.913346 4.544763 4.311568 3.776216 4.302668 23 H 4.144182 4.240143 2.493489 2.610448 4.879717 21 22 23 21 H 0.000000 22 H 2.509859 0.000000 23 H 4.303486 2.499545 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 -0.820506 0.645815 1.448994 2 6 0 -0.855660 -0.745778 1.417481 3 6 0 -1.333254 -1.366157 0.266688 4 6 0 -2.404560 -0.726313 -0.546664 5 6 0 -2.397898 0.794781 -0.469783 6 6 0 -1.258344 1.339651 0.322892 7 8 0 2.144105 0.018036 0.226187 8 6 0 0.287847 -0.715135 -1.037818 9 6 0 0.266766 0.696629 -1.033082 10 6 0 1.474687 -1.131413 -0.240977 11 8 0 1.973223 -2.203792 0.061517 12 6 0 1.449116 1.147907 -0.246223 13 8 0 1.912703 2.235216 0.058461 14 1 0 -0.123260 -1.370643 -1.809138 15 1 0 -0.121167 1.315852 -1.853868 16 1 0 -2.326493 -1.061426 -1.615074 17 1 0 -3.394629 -1.105985 -0.167044 18 1 0 -2.399271 1.232189 -1.502631 19 1 0 -3.347139 1.141145 0.027717 20 1 0 -1.198481 -2.451024 0.125990 21 1 0 -0.387321 -1.334845 2.220792 22 1 0 -0.306202 1.173290 2.266349 23 1 0 -1.085452 2.425844 0.248528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577996 0.8615913 0.6535196 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 468.8834113420 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) = -0.510429871596E-01 A.U. after 15 cycles Convg = 0.8112D-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 0.003669739 -0.000923077 0.001624410 2 6 0.001348013 -0.002003291 -0.003088600 3 6 -0.000656739 0.005655570 0.000125905 4 6 -0.000380173 -0.000836599 -0.000185506 5 6 -0.000103255 0.000488265 -0.000079660 6 6 -0.004404379 0.002800259 0.002880756 7 8 -0.000248347 0.000256678 -0.000325556 8 6 0.001118601 -0.004378573 -0.000936347 9 6 -0.002760728 0.001861588 0.001226062 10 6 -0.000592713 0.000678222 -0.000162156 11 8 0.000085682 -0.000308785 -0.000082379 12 6 -0.000349689 -0.000385659 -0.000510020 13 8 0.000124037 0.000339217 0.000051957 14 1 0.000170028 0.000449962 0.000796449 15 1 0.002445765 -0.004077002 -0.001686533 16 1 -0.000067804 0.000015798 0.000349919 17 1 0.000172340 0.000110325 -0.000186478 18 1 0.000257335 0.000306506 0.000101553 19 1 -0.000290682 0.000148469 0.000152027 20 1 0.000074899 -0.000753140 -0.000525511 21 1 0.000260736 0.000518150 0.000131209 22 1 0.000373010 -0.000374970 -0.000020639 23 1 -0.000245677 0.000412088 0.000349138 ------------------------------------------------------------------- Cartesian Forces: Max 0.005655570 RMS 0.001550227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004107834 RMS 0.000621737 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 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 --- -0.04351 0.00190 0.00756 0.00812 0.00912 Eigenvalues --- 0.01057 0.01157 0.01288 0.01704 0.01790 Eigenvalues --- 0.01871 0.02162 0.02509 0.02717 0.02998 Eigenvalues --- 0.03087 0.03457 0.03532 0.03906 0.03989 Eigenvalues --- 0.04187 0.04413 0.04663 0.04919 0.05043 Eigenvalues --- 0.05557 0.07160 0.07570 0.07906 0.08476 Eigenvalues --- 0.10129 0.10751 0.10924 0.11448 0.11813 Eigenvalues --- 0.13224 0.14585 0.15698 0.16270 0.21515 Eigenvalues --- 0.26033 0.32714 0.33193 0.35010 0.36050 Eigenvalues --- 0.37390 0.37932 0.39964 0.40126 0.40317 Eigenvalues --- 0.40827 0.40943 0.41531 0.41794 0.43983 Eigenvalues --- 0.46049 0.46661 0.48263 0.53243 0.64094 Eigenvalues --- 0.71958 1.19667 1.20763 Eigenvectors required to have negative eigenvalues: R8 R16 R3 D17 D23 1 -0.59308 -0.35005 0.18980 -0.18884 0.16941 D25 D50 D20 D78 D24 1 0.14602 -0.14402 -0.14365 0.14166 0.14052 RFO step: Lambda0=8.490833836D-05 Lambda=-5.55285143D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01999245 RMS(Int)= 0.00021105 Iteration 2 RMS(Cart)= 0.00026604 RMS(Int)= 0.00006241 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63124 0.00300 0.00000 0.01235 0.01239 2.64363 R2 2.63291 0.00411 0.00000 0.01166 0.01180 2.64471 R3 6.50432 0.00008 0.00000 -0.04707 -0.04723 6.45708 R4 2.07939 0.00044 0.00000 -0.00072 -0.00072 2.07867 R5 2.63025 0.00234 0.00000 0.00479 0.00484 2.63508 R6 2.08012 0.00009 0.00000 -0.00037 -0.00037 2.07974 R7 2.81476 0.00081 0.00000 0.00222 0.00217 2.81693 R8 4.12009 -0.00198 0.00000 -0.01512 -0.01511 4.10499 R9 2.08290 0.00012 0.00000 0.00120 0.00120 2.08410 R10 2.87815 0.00060 0.00000 0.00268 0.00262 2.88077 R11 2.12112 0.00001 0.00000 0.00057 0.00057 2.12170 R12 2.12835 -0.00003 0.00000 -0.00121 -0.00121 2.12714 R13 2.81804 0.00014 0.00000 0.00381 0.00382 2.82185 R14 2.11962 0.00006 0.00000 -0.00033 -0.00033 2.11929 R15 2.12838 -0.00003 0.00000 -0.00026 -0.00026 2.12812 R16 4.04335 -0.00075 0.00000 0.03577 0.03573 4.07908 R17 4.64120 -0.00287 0.00000 -0.03928 -0.03918 4.60202 R18 2.08319 0.00029 0.00000 0.00072 0.00072 2.08391 R19 2.66418 -0.00036 0.00000 -0.00002 -0.00010 2.66408 R20 2.66095 0.00020 0.00000 0.00346 0.00339 2.66434 R21 2.66816 0.00000 0.00000 -0.00672 -0.00661 2.66155 R22 2.81362 -0.00071 0.00000 -0.00424 -0.00422 2.80940 R23 2.06459 -0.00034 0.00000 0.00237 0.00237 2.06696 R24 2.81610 -0.00036 0.00000 -0.00072 -0.00069 2.81542 R25 2.07665 -0.00221 0.00000 -0.01534 -0.01518 2.06148 R26 2.30673 0.00001 0.00000 -0.00029 -0.00029 2.30644 R27 2.30669 0.00001 0.00000 -0.00008 -0.00008 2.30661 A1 2.06176 -0.00067 0.00000 -0.00764 -0.00767 2.05409 A2 1.74972 -0.00029 0.00000 -0.00711 -0.00710 1.74262 A3 2.10331 0.00003 0.00000 -0.00016 -0.00014 2.10317 A4 2.10427 0.00063 0.00000 0.00806 0.00806 2.11233 A5 2.12293 0.00037 0.00000 0.00319 0.00309 2.12602 A6 2.06330 -0.00050 0.00000 0.00472 0.00466 2.06797 A7 2.10318 0.00030 0.00000 -0.00347 -0.00344 2.09973 A8 2.10697 0.00014 0.00000 -0.00183 -0.00180 2.10517 A9 2.10227 0.00010 0.00000 0.00681 0.00677 2.10904 A10 1.67747 0.00033 0.00000 0.00021 0.00030 1.67778 A11 2.09703 -0.00032 0.00000 -0.00878 -0.00877 2.08826 A12 1.65067 -0.00072 0.00000 -0.00618 -0.00622 1.64445 A13 2.02756 0.00015 0.00000 -0.00053 -0.00052 2.02704 A14 1.69774 0.00056 0.00000 0.01327 0.01327 1.71102 A15 1.98047 0.00069 0.00000 -0.00057 -0.00065 1.97982 A16 1.91930 -0.00018 0.00000 -0.00198 -0.00197 1.91733 A17 1.87905 -0.00024 0.00000 0.00416 0.00417 1.88322 A18 1.92401 -0.00061 0.00000 -0.00524 -0.00523 1.91878 A19 1.90022 0.00017 0.00000 0.00485 0.00485 1.90508 A20 1.85597 0.00015 0.00000 -0.00090 -0.00090 1.85508 A21 1.97696 0.00022 0.00000 0.00319 0.00319 1.98015 A22 1.92088 -0.00016 0.00000 -0.00195 -0.00194 1.91894 A23 1.90259 0.00008 0.00000 0.00139 0.00139 1.90398 A24 1.92615 -0.00017 0.00000 -0.00089 -0.00089 1.92526 A25 1.87222 -0.00002 0.00000 -0.00189 -0.00189 1.87033 A26 1.86062 0.00004 0.00000 0.00002 0.00001 1.86064 A27 2.08037 0.00023 0.00000 0.00420 0.00417 2.08454 A28 1.70980 -0.00011 0.00000 -0.01369 -0.01353 1.69627 A29 2.08969 -0.00009 0.00000 0.00117 0.00117 2.09086 A30 1.66897 -0.00063 0.00000 -0.00322 -0.00333 1.66564 A31 1.44967 -0.00009 0.00000 0.00165 0.00184 1.45151 A32 2.03086 0.00008 0.00000 -0.00100 -0.00103 2.02983 A33 1.71285 0.00022 0.00000 0.00697 0.00694 1.71979 A34 1.44763 -0.00005 0.00000 0.00057 0.00058 1.44821 A35 1.88461 0.00017 0.00000 0.00105 0.00101 1.88562 A36 1.86028 0.00089 0.00000 0.00192 0.00178 1.86206 A37 1.76093 -0.00029 0.00000 0.02108 0.02096 1.78189 A38 1.53426 -0.00017 0.00000 0.00025 0.00018 1.53445 A39 1.86467 0.00050 0.00000 0.00757 0.00751 1.87218 A40 2.21014 -0.00059 0.00000 -0.02611 -0.02609 2.18405 A41 2.10602 -0.00013 0.00000 0.00825 0.00803 2.11405 A42 1.88942 0.00018 0.00000 0.00219 0.00216 1.89158 A43 1.71115 0.00018 0.00000 0.02509 0.02502 1.73618 A44 1.86786 -0.00033 0.00000 -0.00282 -0.00290 1.86497 A45 2.17266 0.00089 0.00000 0.01306 0.01305 2.18571 A46 2.09882 -0.00042 0.00000 -0.00334 -0.00331 2.09551 A47 1.90486 -0.00027 0.00000 -0.00484 -0.00478 1.90008 A48 2.02665 0.00007 0.00000 0.00206 0.00203 2.02868 A49 2.35153 0.00020 0.00000 0.00287 0.00284 2.35437 A50 1.90260 -0.00007 0.00000 -0.00086 -0.00081 1.90179 A51 2.03036 -0.00016 0.00000 -0.00148 -0.00155 2.02881 A52 2.35022 0.00023 0.00000 0.00237 0.00230 2.35252 A53 1.43233 0.00036 0.00000 0.01677 0.01677 1.44910 A54 5.16080 -0.00022 0.00000 -0.03352 -0.03352 5.12729 D1 -0.00650 0.00031 0.00000 0.00082 0.00082 -0.00568 D2 2.98671 -0.00015 0.00000 -0.00369 -0.00367 2.98304 D3 -0.58884 0.00054 0.00000 -0.00455 -0.00465 -0.59348 D4 2.40437 0.00008 0.00000 -0.00906 -0.00913 2.39524 D5 -2.97104 0.00027 0.00000 -0.00163 -0.00164 -2.97268 D6 0.02216 -0.00018 0.00000 -0.00614 -0.00612 0.01604 D7 0.62016 -0.00041 0.00000 -0.00808 -0.00808 0.61208 D8 -1.14338 0.00034 0.00000 0.00281 0.00289 -1.14050 D9 -2.96121 0.00018 0.00000 0.00274 0.00276 -2.95845 D10 -2.69858 -0.00044 0.00000 -0.00650 -0.00649 -2.70507 D11 1.82106 0.00031 0.00000 0.00439 0.00448 1.82554 D12 0.00324 0.00015 0.00000 0.00433 0.00435 0.00759 D13 -0.04454 -0.00006 0.00000 0.00876 0.00871 -0.03583 D14 -1.91804 0.00021 0.00000 0.01381 0.01366 -1.90437 D15 2.15066 0.00006 0.00000 0.00075 0.00075 2.15141 D16 0.27717 0.00034 0.00000 0.00580 0.00570 0.28287 D17 -0.57262 -0.00001 0.00000 0.01440 0.01441 -0.55820 D18 1.15486 -0.00063 0.00000 0.00862 0.00863 1.16349 D19 2.93667 0.00016 0.00000 0.02236 0.02236 2.95904 D20 2.71770 0.00043 0.00000 0.01906 0.01906 2.73676 D21 -1.83801 -0.00019 0.00000 0.01328 0.01327 -1.82474 D22 -0.05620 0.00060 0.00000 0.02702 0.02701 -0.02919 D23 0.50964 0.00044 0.00000 -0.02234 -0.02233 0.48731 D24 2.67363 0.00001 0.00000 -0.03116 -0.03115 2.64248 D25 -1.59448 -0.00004 0.00000 -0.03096 -0.03094 -1.62542 D26 -1.23297 0.00047 0.00000 -0.02007 -0.02009 -1.25305 D27 0.93103 0.00004 0.00000 -0.02889 -0.02891 0.90212 D28 2.94611 -0.00001 0.00000 -0.02868 -0.02870 2.91741 D29 -2.98562 0.00018 0.00000 -0.03176 -0.03176 -3.01738 D30 -0.82162 -0.00025 0.00000 -0.04058 -0.04058 -0.86221 D31 1.19345 -0.00029 0.00000 -0.04038 -0.04037 1.15308 D32 -1.05054 -0.00053 0.00000 0.00700 0.00702 -1.04352 D33 0.89400 0.00019 0.00000 0.02422 0.02433 0.91833 D34 3.00313 0.00000 0.00000 0.03423 0.03427 3.03740 D35 1.06699 -0.00049 0.00000 0.01290 0.01289 1.07988 D36 3.01153 0.00022 0.00000 0.03012 0.03020 3.04173 D37 -1.16252 0.00003 0.00000 0.04012 0.04014 -1.12239 D38 3.11157 -0.00039 0.00000 0.01328 0.01324 3.12481 D39 -1.22707 0.00033 0.00000 0.03050 0.03055 -1.19652 D40 0.88206 0.00014 0.00000 0.04050 0.04048 0.92255 D41 0.07470 -0.00017 0.00000 0.01522 0.01522 0.08992 D42 2.24014 -0.00036 0.00000 0.01490 0.01490 2.25504 D43 -2.00818 -0.00035 0.00000 0.01462 0.01461 -1.99356 D44 -2.08673 0.00002 0.00000 0.02228 0.02228 -2.06446 D45 0.07871 -0.00016 0.00000 0.02195 0.02195 0.10066 D46 2.11358 -0.00015 0.00000 0.02167 0.02167 2.13525 D47 2.16680 0.00008 0.00000 0.02351 0.02350 2.19031 D48 -1.95094 -0.00010 0.00000 0.02318 0.02318 -1.92776 D49 0.08393 -0.00009 0.00000 0.02290 0.02290 0.10682 D50 -0.63017 0.00018 0.00000 -0.00328 -0.00326 -0.63343 D51 1.15683 -0.00027 0.00000 -0.02023 -0.02012 1.13671 D52 1.56570 -0.00022 0.00000 -0.01597 -0.01608 1.54961 D53 2.93672 -0.00034 0.00000 -0.01423 -0.01421 2.92251 D54 -2.79274 0.00035 0.00000 -0.00238 -0.00237 -2.79511 D55 -1.00574 -0.00010 0.00000 -0.01933 -0.01923 -1.02497 D56 -0.59688 -0.00005 0.00000 -0.01508 -0.01519 -0.61207 D57 0.77415 -0.00017 0.00000 -0.01333 -0.01332 0.76083 D58 1.47005 0.00040 0.00000 -0.00087 -0.00086 1.46919 D59 -3.02613 -0.00005 0.00000 -0.01782 -0.01773 -3.04385 D60 -2.61727 0.00000 0.00000 -0.01357 -0.01368 -2.63095 D61 -1.24624 -0.00012 0.00000 -0.01182 -0.01181 -1.25805 D62 0.95491 0.00032 0.00000 0.01537 0.01541 0.97031 D63 -0.98191 0.00055 0.00000 0.00761 0.00756 -0.97434 D64 -1.14959 0.00024 0.00000 0.01445 0.01441 -1.13517 D65 -3.08640 0.00048 0.00000 0.00669 0.00657 -3.07983 D66 3.07942 0.00025 0.00000 0.01486 0.01490 3.09432 D67 1.14260 0.00049 0.00000 0.00710 0.00705 1.14966 D68 -0.01060 -0.00013 0.00000 -0.00552 -0.00554 -0.01614 D69 3.11532 -0.00021 0.00000 -0.00028 -0.00036 3.11496 D70 0.01736 0.00002 0.00000 -0.00136 -0.00131 0.01605 D71 -3.12622 0.00013 0.00000 0.01109 0.01108 -3.11515 D72 0.05361 -0.00008 0.00000 -0.01147 -0.01148 0.04213 D73 1.88229 0.00006 0.00000 0.01652 0.01643 1.89873 D74 -1.81506 0.00009 0.00000 0.02654 0.02657 -1.78849 D75 -1.81786 -0.00032 0.00000 -0.03895 -0.03891 -1.85677 D76 0.01082 -0.00018 0.00000 -0.01096 -0.01100 -0.00017 D77 2.59666 -0.00014 0.00000 -0.00094 -0.00086 2.59580 D78 1.79926 0.00015 0.00000 -0.02091 -0.02099 1.77827 D79 -2.65524 0.00029 0.00000 0.00708 0.00692 -2.64832 D80 -0.06941 0.00033 0.00000 0.01710 0.01706 -0.05235 D81 -1.94172 -0.00081 0.00000 -0.00243 -0.00252 -1.94424 D82 1.21968 -0.00071 0.00000 -0.00901 -0.00904 1.21064 D83 -0.00056 0.00020 0.00000 0.01055 0.01060 0.01004 D84 -3.12234 0.00030 0.00000 0.00397 0.00407 -3.11827 D85 2.69973 -0.00040 0.00000 -0.01748 -0.01766 2.68206 D86 -0.42205 -0.00030 0.00000 -0.02406 -0.02419 -0.44624 D87 1.93648 0.00028 0.00000 0.01935 0.01933 1.95581 D88 -1.20260 0.00015 0.00000 0.00368 0.00367 -1.19893 D89 -0.01776 0.00011 0.00000 0.00805 0.00801 -0.00975 D90 3.12634 -0.00002 0.00000 -0.00762 -0.00764 3.11870 D91 -2.63177 -0.00043 0.00000 -0.00772 -0.00773 -2.63950 D92 0.51233 -0.00056 0.00000 -0.02339 -0.02339 0.48895 Item Value Threshold Converged? Maximum Force 0.004108 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.076275 0.001800 NO RMS Displacement 0.019986 0.001200 NO Predicted change in Energy=-2.454370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331425 -0.964721 1.050671 2 6 0 -0.223772 -0.526339 -0.273449 3 6 0 -1.258880 0.241288 -0.806107 4 6 0 -2.668021 0.034608 -0.366042 5 6 0 -2.786625 -0.501535 1.056066 6 6 0 -1.476598 -0.597231 1.766346 7 8 0 1.191804 1.959483 1.463153 8 6 0 -0.945046 1.971144 0.469763 9 6 0 -1.105085 1.528888 1.797347 10 6 0 0.501586 2.248413 0.268342 11 8 0 1.178429 2.662235 -0.659178 12 6 0 0.248443 1.532312 2.419938 13 8 0 0.685728 1.268262 3.528515 14 1 0 -1.707551 2.491967 -0.116501 15 1 0 -1.990308 1.693691 2.413183 16 1 0 -3.242311 0.994541 -0.462451 17 1 0 -3.149104 -0.693825 -1.076674 18 1 0 -3.503173 0.129501 1.644339 19 1 0 -3.223433 -1.539008 1.023317 20 1 0 -1.122223 0.741022 -1.779703 21 1 0 0.717357 -0.660291 -0.828020 22 1 0 0.526421 -1.433276 1.555176 23 1 0 -1.522245 -0.771314 2.854320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398950 0.000000 3 C 2.400470 1.394427 0.000000 4 C 2.909539 2.509500 1.490655 0.000000 5 C 2.498515 2.887290 2.520611 1.524437 0.000000 6 C 1.399522 2.394862 2.714412 2.523052 1.493261 7 O 3.322850 3.346484 3.756007 4.685013 4.695767 8 C 3.055042 2.703705 2.172266 2.723488 3.138361 9 C 2.715540 3.047764 2.908529 3.058741 2.738557 10 C 3.410304 2.918721 2.877887 3.917880 4.358332 11 O 4.284630 3.504563 3.438466 4.667498 5.354733 12 C 2.906254 3.422772 3.787629 4.302391 3.899785 13 O 3.487194 4.301478 4.860568 5.285557 4.615455 14 H 3.899321 3.366958 2.396335 2.650168 3.391220 15 H 3.416941 3.907323 3.606701 3.306954 2.700909 16 H 3.821191 3.385318 2.149299 1.122753 2.179859 17 H 3.540946 3.038222 2.126168 1.125635 2.171853 18 H 3.407308 3.855192 3.324760 2.179016 1.121478 19 H 2.948603 3.421267 3.221135 2.171420 1.126154 20 H 3.397931 2.163844 1.102859 2.210646 3.515078 21 H 2.173039 1.100552 2.172289 3.486703 3.981567 22 H 1.099986 2.174670 3.401047 4.006273 3.477575 23 H 2.169933 3.395436 3.807027 3.511844 2.214759 6 7 8 9 10 6 C 0.000000 7 O 3.707975 0.000000 8 C 2.925786 2.356498 0.000000 9 C 2.158556 2.360676 1.408432 0.000000 10 C 3.775568 1.409771 1.486671 2.331729 0.000000 11 O 4.853499 2.235694 2.502251 3.540258 1.220517 12 C 2.817428 1.409908 2.328126 1.489855 2.281719 13 O 3.355735 2.235983 3.536867 2.504372 3.409300 14 H 3.625134 3.344413 1.093790 2.225601 2.255594 15 H 2.435287 3.331521 2.224057 1.090887 3.334305 16 H 3.258683 4.929547 2.664620 3.155939 4.015347 17 H 3.299905 5.686321 3.788324 4.168749 4.877845 18 H 2.156393 5.042268 3.363820 2.780741 4.735107 19 H 2.119072 5.650416 4.221212 3.807690 5.365660 20 H 3.806701 4.165991 2.569959 3.662829 3.017196 21 H 3.398257 3.512519 3.372280 3.873803 3.115947 22 H 2.180745 3.458614 3.864376 3.390408 3.900178 23 H 1.102758 4.093734 3.679721 2.565569 4.461157 11 12 13 14 15 11 O 0.000000 12 C 3.409187 0.000000 13 O 4.441023 1.220608 0.000000 14 H 2.941491 3.343706 4.528948 0.000000 15 H 4.518669 2.244570 2.930208 2.667676 0.000000 16 H 4.728937 4.558807 5.606444 2.171971 3.213346 17 H 5.492266 5.359600 6.305830 3.626194 4.384307 18 H 5.799856 4.079712 4.732207 3.450516 2.307937 19 H 6.313289 4.841227 5.425709 4.454867 3.728628 20 H 3.199943 4.487967 5.632393 2.484887 4.386507 21 H 3.358612 3.946722 4.764421 4.040194 4.835088 22 H 4.701243 3.101580 3.349292 4.815876 4.104634 23 H 5.606030 2.937808 3.080512 4.416913 2.547536 16 17 18 19 20 16 H 0.000000 17 H 1.799038 0.000000 18 H 2.292358 2.864811 0.000000 19 H 2.937130 2.264911 1.802178 0.000000 20 H 2.508824 2.580947 4.215085 4.179778 0.000000 21 H 4.307096 3.874594 4.954715 4.441781 2.500686 22 H 4.916141 4.580710 4.322944 3.788859 4.308946 23 H 4.132535 4.255043 2.489900 2.614568 4.890946 21 22 23 21 H 0.000000 22 H 2.512684 0.000000 23 H 4.311354 2.514558 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 -0.857808 0.671707 1.453188 2 6 0 -0.865364 -0.727047 1.431050 3 6 0 -1.322002 -1.371545 0.281906 4 6 0 -2.388367 -0.762597 -0.563140 5 6 0 -2.421914 0.759864 -0.493188 6 6 0 -1.305827 1.342678 0.309624 7 8 0 2.161542 0.031648 0.222260 8 6 0 0.297915 -0.718367 -1.009591 9 6 0 0.264689 0.689639 -1.019429 10 6 0 1.498674 -1.126045 -0.233598 11 8 0 2.009773 -2.193354 0.065220 12 6 0 1.449904 1.155119 -0.245955 13 8 0 1.914719 2.246587 0.041321 14 1 0 -0.117095 -1.363309 -1.789458 15 1 0 -0.136913 1.304036 -1.826439 16 1 0 -2.266347 -1.094306 -1.628810 17 1 0 -3.378943 -1.170114 -0.217102 18 1 0 -2.422745 1.190518 -1.528683 19 1 0 -3.384992 1.085166 -0.008543 20 1 0 -1.177288 -2.459380 0.172501 21 1 0 -0.386798 -1.297886 2.241193 22 1 0 -0.361404 1.214492 2.271073 23 1 0 -1.155133 2.431297 0.218665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562357 0.8510276 0.6471030 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 467.9977203172 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) = -0.510718398900E-01 A.U. after 14 cycles Convg = 0.7004D-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 -0.004942870 0.004674249 -0.000780065 2 6 -0.002436549 -0.001855688 0.001643155 3 6 0.002382826 0.001347979 0.001369908 4 6 0.000970703 -0.001029338 0.001184219 5 6 0.002508185 0.000477683 -0.000296658 6 6 0.002589894 -0.000273245 -0.002884295 7 8 -0.000122101 0.000085357 0.000305092 8 6 -0.003674588 -0.000910286 -0.002206917 9 6 0.002338748 -0.000202931 0.001734065 10 6 0.000551454 -0.001118407 0.000386588 11 8 -0.000026867 -0.000160935 0.000147732 12 6 0.000709333 0.000066749 -0.000553613 13 8 0.000044281 -0.000052707 -0.000430773 14 1 0.001455333 0.000655913 -0.000666415 15 1 -0.002026378 -0.002502394 0.000889306 16 1 -0.000319596 -0.000167102 -0.000062740 17 1 0.000377106 -0.000275944 0.000074219 18 1 0.000290394 0.000350802 0.000205237 19 1 -0.000214530 0.000121380 0.000015762 20 1 -0.000243214 -0.000174504 0.000160977 21 1 0.000042300 0.000244975 0.000096119 22 1 -0.000302666 0.000032687 0.000118982 23 1 0.000048801 0.000665708 -0.000449885 ------------------------------------------------------------------- Cartesian Forces: Max 0.004942870 RMS 0.001423442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004203692 RMS 0.000668337 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 28 29 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 --- -0.04192 -0.00216 0.00709 0.00841 0.00900 Eigenvalues --- 0.01106 0.01169 0.01302 0.01744 0.01825 Eigenvalues --- 0.02077 0.02462 0.02499 0.02775 0.02939 Eigenvalues --- 0.03095 0.03464 0.03553 0.03828 0.03980 Eigenvalues --- 0.04168 0.04427 0.04622 0.04961 0.05037 Eigenvalues --- 0.05569 0.07093 0.07586 0.07907 0.08477 Eigenvalues --- 0.10133 0.10772 0.10977 0.11442 0.11838 Eigenvalues --- 0.13247 0.14618 0.15728 0.16278 0.21848 Eigenvalues --- 0.26109 0.32720 0.33217 0.35095 0.36049 Eigenvalues --- 0.37420 0.37970 0.39965 0.40134 0.40377 Eigenvalues --- 0.40828 0.40946 0.41536 0.41805 0.43993 Eigenvalues --- 0.46062 0.46810 0.48320 0.53423 0.64210 Eigenvalues --- 0.72047 1.19667 1.20769 Eigenvectors required to have negative eigenvalues: R8 R16 D17 R3 D50 1 -0.58962 -0.34960 -0.18554 0.17837 -0.15695 D23 D20 D7 D58 D85 1 0.15220 -0.14717 0.13700 -0.13306 -0.13247 RFO step: Lambda0=2.198107903D-05 Lambda=-2.45432493D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.991 Iteration 1 RMS(Cart)= 0.05103048 RMS(Int)= 0.00193978 Iteration 2 RMS(Cart)= 0.00212857 RMS(Int)= 0.00065118 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00065117 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64363 -0.00280 0.00000 -0.01937 -0.01958 2.62405 R2 2.64471 -0.00420 0.00000 -0.03164 -0.03126 2.61345 R3 6.45708 -0.00187 0.00000 -0.18257 -0.18370 6.27339 R4 2.07867 -0.00020 0.00000 0.00230 0.00230 2.08097 R5 2.63508 -0.00242 0.00000 -0.01084 -0.01091 2.62417 R6 2.07974 -0.00004 0.00000 0.00178 0.00178 2.08152 R7 2.81693 -0.00107 0.00000 0.00013 0.00006 2.81699 R8 4.10499 -0.00148 0.00000 -0.02090 -0.02009 4.08490 R9 2.08410 -0.00025 0.00000 0.00052 0.00052 2.08462 R10 2.88077 -0.00126 0.00000 -0.01093 -0.01098 2.86979 R11 2.12170 0.00003 0.00000 0.00299 0.00299 2.12468 R12 2.12714 -0.00003 0.00000 -0.00241 -0.00241 2.12473 R13 2.82185 -0.00248 0.00000 -0.00874 -0.00872 2.81314 R14 2.11929 0.00012 0.00000 0.00112 0.00112 2.12040 R15 2.12812 -0.00003 0.00000 0.00099 0.00099 2.12912 R16 4.07908 -0.00158 0.00000 0.03753 0.03951 4.11859 R17 4.60202 0.00002 0.00000 -0.13750 -0.13921 4.46281 R18 2.08391 -0.00055 0.00000 -0.00115 -0.00115 2.08276 R19 2.66408 -0.00019 0.00000 -0.00435 -0.00433 2.65975 R20 2.66434 -0.00057 0.00000 -0.00523 -0.00512 2.65922 R21 2.66155 0.00120 0.00000 0.00559 0.00569 2.66724 R22 2.80940 0.00039 0.00000 0.01476 0.01467 2.82407 R23 2.06696 -0.00035 0.00000 -0.00558 -0.00558 2.06138 R24 2.81542 0.00028 0.00000 -0.00455 -0.00451 2.81090 R25 2.06148 0.00247 0.00000 0.03435 0.03571 2.09718 R26 2.30644 -0.00018 0.00000 0.00010 0.00010 2.30654 R27 2.30661 -0.00036 0.00000 -0.00012 -0.00012 2.30649 A1 2.05409 0.00110 0.00000 0.01955 0.01848 2.07257 A2 1.74262 0.00099 0.00000 0.03340 0.03323 1.77585 A3 2.10317 -0.00050 0.00000 -0.00788 -0.00785 2.09533 A4 2.11233 -0.00058 0.00000 -0.00912 -0.00821 2.10412 A5 2.12602 -0.00021 0.00000 -0.02430 -0.02415 2.10187 A6 2.06797 0.00026 0.00000 0.00017 -0.00019 2.06778 A7 2.09973 -0.00011 0.00000 0.00081 0.00080 2.10053 A8 2.10517 -0.00019 0.00000 -0.00575 -0.00590 2.09928 A9 2.10904 -0.00095 0.00000 0.00019 -0.00055 2.10849 A10 1.67778 0.00025 0.00000 0.00132 0.00218 1.67996 A11 2.08826 0.00040 0.00000 -0.01188 -0.01240 2.07587 A12 1.64445 0.00007 0.00000 -0.02003 -0.02061 1.62385 A13 2.02704 0.00045 0.00000 0.00006 0.00069 2.02773 A14 1.71102 -0.00008 0.00000 0.05154 0.05141 1.76243 A15 1.97982 -0.00030 0.00000 -0.00330 -0.00544 1.97438 A16 1.91733 0.00025 0.00000 -0.00313 -0.00268 1.91465 A17 1.88322 -0.00002 0.00000 0.01207 0.01265 1.89587 A18 1.91878 0.00012 0.00000 -0.01537 -0.01493 1.90385 A19 1.90508 -0.00003 0.00000 0.01576 0.01646 1.92154 A20 1.85508 0.00000 0.00000 -0.00545 -0.00566 1.84942 A21 1.98015 0.00028 0.00000 0.00610 0.00405 1.98420 A22 1.91894 0.00023 0.00000 -0.00188 -0.00132 1.91762 A23 1.90398 -0.00037 0.00000 0.00142 0.00212 1.90610 A24 1.92526 -0.00027 0.00000 -0.00122 -0.00053 1.92472 A25 1.87033 0.00000 0.00000 -0.00389 -0.00336 1.86697 A26 1.86064 0.00010 0.00000 -0.00095 -0.00129 1.85934 A27 2.08454 -0.00058 0.00000 -0.02086 -0.02109 2.06346 A28 1.69627 0.00033 0.00000 -0.04208 -0.04088 1.65540 A29 2.09086 0.00033 0.00000 0.01446 0.01447 2.10533 A30 1.66564 0.00025 0.00000 0.04267 0.04123 1.70687 A31 1.45151 -0.00022 0.00000 0.03404 0.03460 1.48610 A32 2.02983 0.00019 0.00000 0.00407 0.00430 2.03413 A33 1.71979 -0.00045 0.00000 0.00618 0.00623 1.72602 A34 1.44821 -0.00053 0.00000 -0.00831 -0.00851 1.43970 A35 1.88562 0.00004 0.00000 -0.00270 -0.00272 1.88290 A36 1.86206 -0.00016 0.00000 0.00983 0.00952 1.87158 A37 1.78189 -0.00013 0.00000 -0.03070 -0.03056 1.75132 A38 1.53445 0.00011 0.00000 0.01736 0.01598 1.55042 A39 1.87218 -0.00063 0.00000 -0.01486 -0.01470 1.85747 A40 2.18405 0.00096 0.00000 0.05326 0.05273 2.23678 A41 2.11405 -0.00023 0.00000 -0.03875 -0.03850 2.07554 A42 1.89158 -0.00061 0.00000 -0.01004 -0.01093 1.88065 A43 1.73618 -0.00006 0.00000 0.02149 0.02144 1.75761 A44 1.86497 -0.00010 0.00000 0.00718 0.00684 1.87181 A45 2.18571 -0.00025 0.00000 0.01018 0.00715 2.19286 A46 2.09551 0.00065 0.00000 0.03982 0.03698 2.13249 A47 1.90008 0.00043 0.00000 0.00769 0.00745 1.90752 A48 2.02868 -0.00030 0.00000 -0.00175 -0.00169 2.02699 A49 2.35437 -0.00013 0.00000 -0.00576 -0.00570 2.34867 A50 1.90179 0.00026 0.00000 0.00272 0.00270 1.90449 A51 2.02881 -0.00031 0.00000 -0.00152 -0.00150 2.02731 A52 2.35252 0.00006 0.00000 -0.00126 -0.00126 2.35126 A53 1.44910 -0.00065 0.00000 0.05448 0.05405 1.50315 A54 5.12729 -0.00027 0.00000 -0.06995 -0.06739 5.05990 D1 -0.00568 0.00026 0.00000 0.05568 0.05584 0.05016 D2 2.98304 -0.00006 0.00000 0.02011 0.02038 3.00342 D3 -0.59348 0.00041 0.00000 0.03282 0.03287 -0.56062 D4 2.39524 0.00009 0.00000 -0.00275 -0.00259 2.39265 D5 -2.97268 0.00012 0.00000 0.04032 0.04038 -2.93231 D6 0.01604 -0.00020 0.00000 0.00475 0.00492 0.02096 D7 0.61208 0.00005 0.00000 -0.02537 -0.02563 0.58645 D8 -1.14050 -0.00031 0.00000 -0.04539 -0.04525 -1.18574 D9 -2.95845 -0.00007 0.00000 -0.03050 -0.03070 -2.98915 D10 -2.70507 0.00020 0.00000 -0.00977 -0.01003 -2.71510 D11 1.82554 -0.00016 0.00000 -0.02980 -0.02965 1.79589 D12 0.00759 0.00007 0.00000 -0.01490 -0.01510 -0.00752 D13 -0.03583 0.00036 0.00000 0.01621 0.01668 -0.01915 D14 -1.90437 0.00041 0.00000 0.00943 0.01022 -1.89415 D15 2.15141 0.00012 0.00000 0.00553 0.00584 2.15725 D16 0.28287 0.00018 0.00000 -0.00125 -0.00062 0.28225 D17 -0.55820 -0.00031 0.00000 -0.00203 -0.00140 -0.55960 D18 1.16349 -0.00026 0.00000 -0.02485 -0.02448 1.13901 D19 2.95904 -0.00010 0.00000 0.03368 0.03408 2.99311 D20 2.73676 0.00000 0.00000 0.03306 0.03342 2.77018 D21 -1.82474 0.00006 0.00000 0.01024 0.01034 -1.81440 D22 -0.02919 0.00022 0.00000 0.06877 0.06890 0.03971 D23 0.48731 -0.00002 0.00000 -0.08997 -0.08943 0.39788 D24 2.64248 0.00010 0.00000 -0.11479 -0.11461 2.52787 D25 -1.62542 0.00023 0.00000 -0.11623 -0.11576 -1.74118 D26 -1.25305 -0.00020 0.00000 -0.07917 -0.07922 -1.33228 D27 0.90212 -0.00007 0.00000 -0.10398 -0.10441 0.79771 D28 2.91741 0.00005 0.00000 -0.10543 -0.10556 2.81184 D29 -3.01738 -0.00023 0.00000 -0.12695 -0.12666 3.13915 D30 -0.86221 -0.00010 0.00000 -0.15177 -0.15185 -1.01405 D31 1.15308 0.00002 0.00000 -0.15321 -0.15300 1.00008 D32 -1.04352 0.00091 0.00000 0.03175 0.03183 -1.01169 D33 0.91833 0.00010 0.00000 0.00619 0.00643 0.92477 D34 3.03740 -0.00012 0.00000 -0.03233 -0.03209 3.00531 D35 1.07988 -0.00001 0.00000 0.02870 0.02815 1.10803 D36 3.04173 -0.00081 0.00000 0.00314 0.00276 3.04449 D37 -1.12239 -0.00103 0.00000 -0.03538 -0.03577 -1.15815 D38 3.12481 0.00045 0.00000 0.03283 0.03242 -3.12595 D39 -1.19652 -0.00035 0.00000 0.00727 0.00703 -1.18950 D40 0.92255 -0.00058 0.00000 -0.03125 -0.03150 0.89105 D41 0.08992 -0.00003 0.00000 0.11532 0.11521 0.20513 D42 2.25504 0.00000 0.00000 0.11673 0.11646 2.37150 D43 -1.99356 0.00004 0.00000 0.11534 0.11538 -1.87819 D44 -2.06446 -0.00023 0.00000 0.13344 0.13357 -1.93089 D45 0.10066 -0.00020 0.00000 0.13486 0.13482 0.23548 D46 2.13525 -0.00015 0.00000 0.13347 0.13373 2.26898 D47 2.19031 -0.00028 0.00000 0.13963 0.13954 2.32984 D48 -1.92776 -0.00025 0.00000 0.14105 0.14079 -1.78697 D49 0.10682 -0.00021 0.00000 0.13966 0.13970 0.24653 D50 -0.63343 0.00007 0.00000 -0.06427 -0.06434 -0.69777 D51 1.13671 0.00048 0.00000 -0.09242 -0.09255 1.04416 D52 1.54961 0.00091 0.00000 -0.06972 -0.06995 1.47967 D53 2.92251 0.00015 0.00000 -0.06210 -0.06225 2.86026 D54 -2.79511 -0.00024 0.00000 -0.06535 -0.06518 -2.86029 D55 -1.02497 0.00018 0.00000 -0.09350 -0.09339 -1.11836 D56 -0.61207 0.00061 0.00000 -0.07080 -0.07079 -0.68286 D57 0.76083 -0.00016 0.00000 -0.06318 -0.06309 0.69773 D58 1.46919 -0.00022 0.00000 -0.06141 -0.06150 1.40769 D59 -3.04385 0.00020 0.00000 -0.08956 -0.08971 -3.13356 D60 -2.63095 0.00063 0.00000 -0.06686 -0.06711 -2.69806 D61 -1.25805 -0.00014 0.00000 -0.05924 -0.05942 -1.31747 D62 0.97031 -0.00058 0.00000 0.03039 0.02951 0.99982 D63 -0.97434 -0.00026 0.00000 0.01654 0.01645 -0.95790 D64 -1.13517 -0.00009 0.00000 0.05091 0.05129 -1.08388 D65 -3.07983 0.00023 0.00000 0.03705 0.03823 -3.04160 D66 3.09432 -0.00026 0.00000 0.03621 0.03580 3.13012 D67 1.14966 0.00006 0.00000 0.02236 0.02274 1.17240 D68 -0.01614 0.00028 0.00000 0.01007 0.01023 -0.00591 D69 3.11496 0.00033 0.00000 0.02330 0.02344 3.13840 D70 0.01605 -0.00025 0.00000 0.00800 0.00773 0.02378 D71 -3.11515 -0.00044 0.00000 0.01245 0.01190 -3.10324 D72 0.04213 -0.00006 0.00000 -0.03097 -0.03058 0.01155 D73 1.89873 -0.00042 0.00000 -0.00766 -0.00792 1.89081 D74 -1.78849 0.00036 0.00000 0.10843 0.10739 -1.68110 D75 -1.85677 0.00042 0.00000 0.00575 0.00598 -1.85079 D76 -0.00017 0.00006 0.00000 0.02905 0.02864 0.02847 D77 2.59580 0.00084 0.00000 0.14514 0.14395 2.73975 D78 1.77827 0.00036 0.00000 0.02144 0.02241 1.80068 D79 -2.64832 0.00000 0.00000 0.04475 0.04507 -2.60325 D80 -0.05235 0.00078 0.00000 0.16084 0.16038 0.10803 D81 -1.94424 0.00024 0.00000 -0.01782 -0.01810 -1.96234 D82 1.21064 0.00018 0.00000 -0.03465 -0.03482 1.17582 D83 0.01004 -0.00022 0.00000 -0.02519 -0.02496 -0.01493 D84 -3.11827 -0.00028 0.00000 -0.04201 -0.04168 3.12324 D85 2.68206 0.00025 0.00000 -0.00910 -0.00927 2.67279 D86 -0.44624 0.00019 0.00000 -0.02593 -0.02599 -0.47223 D87 1.95581 -0.00060 0.00000 -0.02401 -0.02469 1.93112 D88 -1.19893 -0.00036 0.00000 -0.02963 -0.02996 -1.22889 D89 -0.00975 0.00011 0.00000 -0.02383 -0.02363 -0.03338 D90 3.11870 0.00036 0.00000 -0.02945 -0.02890 3.08981 D91 -2.63950 -0.00030 0.00000 -0.12235 -0.12335 -2.76285 D92 0.48895 -0.00006 0.00000 -0.12796 -0.12861 0.36033 Item Value Threshold Converged? Maximum Force 0.004204 0.000450 NO RMS Force 0.000668 0.000300 NO Maximum Displacement 0.243332 0.001800 NO RMS Displacement 0.050836 0.001200 NO Predicted change in Energy=-1.335540D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348643 -0.923978 1.074862 2 6 0 -0.237469 -0.520261 -0.249084 3 6 0 -1.257693 0.247482 -0.795044 4 6 0 -2.669001 0.070117 -0.349063 5 6 0 -2.784430 -0.547962 1.033281 6 6 0 -1.495163 -0.597305 1.775865 7 8 0 1.205095 1.950964 1.438081 8 6 0 -0.954436 1.974963 0.468490 9 6 0 -1.089023 1.543773 1.805698 10 6 0 0.503618 2.216661 0.247141 11 8 0 1.177488 2.575493 -0.705185 12 6 0 0.268845 1.558963 2.412754 13 8 0 0.714557 1.330412 3.525783 14 1 0 -1.677742 2.519306 -0.140147 15 1 0 -2.011365 1.615746 2.418659 16 1 0 -3.195328 1.063644 -0.352601 17 1 0 -3.206544 -0.567280 -1.103352 18 1 0 -3.557905 0.000736 1.633036 19 1 0 -3.148404 -1.609733 0.935442 20 1 0 -1.115350 0.690993 -1.795014 21 1 0 0.711613 -0.650282 -0.792800 22 1 0 0.519952 -1.358803 1.593623 23 1 0 -1.558703 -0.773839 2.861928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388589 0.000000 3 C 2.386470 1.388653 0.000000 4 C 2.898248 2.504174 1.490687 0.000000 5 C 2.464989 2.851708 2.511261 1.518625 0.000000 6 C 1.382978 2.384984 2.716547 2.517671 1.488648 7 O 3.288057 3.321817 3.735508 4.662627 4.724913 8 C 3.023000 2.693528 2.161637 2.690086 3.167494 9 C 2.678073 3.034388 2.910787 3.051391 2.801140 10 C 3.357839 2.878574 2.840076 3.876677 4.367198 11 O 4.212356 3.434213 3.370136 4.604260 5.336200 12 C 2.887255 3.415393 3.786855 4.298283 3.957849 13 O 3.495666 4.310564 4.871556 5.296342 4.688685 14 H 3.885737 3.365297 2.401357 2.650428 3.465520 15 H 3.319733 3.850465 3.573242 3.237552 2.683008 16 H 3.753918 3.356843 2.148558 1.124335 2.164897 17 H 3.611017 3.089885 2.134693 1.124358 2.178017 18 H 3.386150 3.852156 3.353719 2.173404 1.122069 19 H 2.885889 3.326198 3.165220 2.168335 1.126679 20 H 3.381147 2.151211 1.103133 2.211355 3.509999 21 H 2.164997 1.101495 2.164290 3.484886 3.945549 22 H 1.101201 2.161575 3.383179 3.998157 3.448243 23 H 2.163421 3.389448 3.808825 3.500784 2.213002 6 7 8 9 10 6 C 0.000000 7 O 3.728158 0.000000 8 C 2.935673 2.367331 0.000000 9 C 2.179462 2.358797 1.411441 0.000000 10 C 3.774987 1.407480 1.494435 2.327743 0.000000 11 O 4.833769 2.232575 2.506641 3.536390 1.220568 12 C 2.857770 1.407201 2.334446 1.487466 2.275426 13 O 3.414846 2.232534 3.542319 2.501423 3.402855 14 H 3.663018 3.335351 1.090834 2.254899 2.236050 15 H 2.361619 3.379277 2.247064 1.109781 3.376645 16 H 3.190560 4.832970 2.554660 3.053735 3.920630 17 H 3.349569 5.680053 3.742416 4.171692 4.831094 18 H 2.152430 5.150492 3.468687 2.916531 4.829803 19 H 2.112942 5.646606 4.228662 3.865617 5.334071 20 H 3.815120 4.174313 2.607282 3.700412 3.019787 21 H 3.386843 3.462201 3.355367 3.848163 3.056812 22 H 2.161893 3.383514 3.814936 3.325466 3.820631 23 H 1.102150 4.134062 3.694536 2.589893 4.475865 11 12 13 14 15 11 O 0.000000 12 C 3.403015 0.000000 13 O 4.434594 1.220544 0.000000 14 H 2.911144 3.350935 4.536034 0.000000 15 H 4.565994 2.280925 2.955975 2.734084 0.000000 16 H 4.640207 4.460160 5.513640 2.113565 3.063735 17 H 5.408817 5.381659 6.356506 3.576593 4.312612 18 H 5.875423 4.204765 4.858442 3.608655 2.370074 19 H 6.238679 4.888832 5.502435 4.513170 3.727801 20 H 3.161672 4.513832 5.662887 2.529347 4.406024 21 H 3.260420 3.918212 4.751138 4.022594 4.781523 22 H 4.603863 3.040952 3.317076 4.782839 3.992016 23 H 5.606163 2.997275 3.168010 4.457738 2.472146 16 17 18 19 20 16 H 0.000000 17 H 1.795457 0.000000 18 H 2.281226 2.816721 0.000000 19 H 2.967861 2.290583 1.802203 0.000000 20 H 2.558462 2.536680 4.265449 4.108776 0.000000 21 H 4.288998 3.931322 4.953513 4.336715 2.478154 22 H 4.843484 4.667650 4.298699 3.735372 4.284709 23 H 4.048220 4.299011 2.471224 2.633859 4.901979 21 22 23 21 H 0.000000 22 H 2.496748 0.000000 23 H 4.304258 2.504314 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 -0.825375 0.671786 1.422583 2 6 0 -0.858077 -0.716354 1.409296 3 6 0 -1.319881 -1.356830 0.266980 4 6 0 -2.372846 -0.733902 -0.584709 5 6 0 -2.455298 0.773920 -0.423790 6 6 0 -1.308945 1.359092 0.324221 7 8 0 2.160675 -0.001208 0.221788 8 6 0 0.279596 -0.703670 -1.032145 9 6 0 0.281800 0.707673 -1.015645 10 6 0 1.466872 -1.137450 -0.234932 11 8 0 1.933407 -2.218146 0.087909 12 6 0 1.481918 1.137881 -0.249361 13 8 0 1.983335 2.215751 0.027233 14 1 0 -0.107581 -1.368018 -1.805873 15 1 0 -0.207662 1.363927 -1.764893 16 1 0 -2.180126 -0.978273 -1.665111 17 1 0 -3.362766 -1.203969 -0.333162 18 1 0 -2.551720 1.260213 -1.430398 19 1 0 -3.389551 1.035078 0.149250 20 1 0 -1.217864 -2.452622 0.191250 21 1 0 -0.364277 -1.292398 2.207810 22 1 0 -0.287300 1.203116 2.223087 23 1 0 -1.169072 2.448895 0.237615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2663327 0.8544670 0.6478886 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 468.6513127496 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) = -0.495670971673E-01 A.U. after 15 cycles Convg = 0.7246D-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 0.009598138 -0.007730531 0.009280909 2 6 0.003816230 0.003389528 -0.010828343 3 6 -0.002641561 -0.002595580 -0.005639478 4 6 -0.000684939 0.003010394 -0.000530463 5 6 -0.004295575 0.000956054 0.002702022 6 6 -0.005532585 -0.003604069 0.003155179 7 8 0.000163323 0.000577448 -0.000180606 8 6 0.008536220 0.000845288 0.007623897 9 6 -0.013516379 0.004165373 -0.002006781 10 6 -0.001324987 -0.000463570 -0.001641830 11 8 -0.000090877 0.000646155 -0.000000209 12 6 -0.002382014 -0.001012823 0.001120269 13 8 -0.000059367 -0.000541878 0.000492613 14 1 -0.002375381 -0.000443880 0.000761893 15 1 0.010807485 0.001277034 -0.004989087 16 1 -0.000907080 -0.000340394 -0.001453491 17 1 0.000824730 -0.001499696 0.000593061 18 1 -0.000014596 0.000463776 0.000003005 19 1 -0.000275400 -0.000066661 0.000136819 20 1 -0.000689158 0.002589505 0.001167894 21 1 0.000048311 -0.000574587 -0.000125280 22 1 0.000713955 -0.000324180 0.000271274 23 1 0.000281507 0.001277295 0.000086733 ------------------------------------------------------------------- Cartesian Forces: Max 0.013516379 RMS 0.003871716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011432735 RMS 0.001751490 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 30 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 --- -0.04205 0.00183 0.00557 0.00841 0.00893 Eigenvalues --- 0.01125 0.01230 0.01363 0.01702 0.01833 Eigenvalues --- 0.02066 0.02400 0.02544 0.02756 0.02919 Eigenvalues --- 0.03079 0.03433 0.03567 0.03732 0.03998 Eigenvalues --- 0.04202 0.04455 0.04546 0.04932 0.05087 Eigenvalues --- 0.05565 0.06998 0.07609 0.07907 0.08478 Eigenvalues --- 0.10141 0.10726 0.10999 0.11335 0.11888 Eigenvalues --- 0.13270 0.14658 0.15688 0.16294 0.22586 Eigenvalues --- 0.26230 0.32717 0.33214 0.35194 0.35894 Eigenvalues --- 0.37424 0.37976 0.39962 0.40134 0.40407 Eigenvalues --- 0.40815 0.40944 0.41537 0.41797 0.43951 Eigenvalues --- 0.46014 0.46909 0.48331 0.53588 0.64242 Eigenvalues --- 0.72134 1.19668 1.20767 Eigenvectors required to have negative eigenvalues: R8 R16 R3 D17 D23 1 -0.58495 -0.34601 0.22297 -0.18080 0.16040 D20 D50 D7 D25 A54 1 -0.14977 -0.14682 0.14023 0.13593 0.13173 RFO step: Lambda0=2.651334421D-04 Lambda=-2.85928921D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02745319 RMS(Int)= 0.00057148 Iteration 2 RMS(Cart)= 0.00060735 RMS(Int)= 0.00021501 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00021501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62405 0.01143 0.00000 0.01634 0.01632 2.64037 R2 2.61345 0.00803 0.00000 0.02056 0.02073 2.63418 R3 6.27339 0.00146 0.00000 0.09535 0.09500 6.36839 R4 2.08097 0.00082 0.00000 -0.00152 -0.00152 2.07945 R5 2.62417 0.00466 0.00000 0.01208 0.01206 2.63624 R6 2.08152 0.00017 0.00000 -0.00138 -0.00138 2.08014 R7 2.81699 0.00207 0.00000 0.00261 0.00248 2.81947 R8 4.08490 0.00332 0.00000 -0.01603 -0.01579 4.06911 R9 2.08462 -0.00011 0.00000 -0.00052 -0.00052 2.08410 R10 2.86979 0.00279 0.00000 0.00775 0.00765 2.87743 R11 2.12468 0.00013 0.00000 -0.00177 -0.00177 2.12292 R12 2.12473 0.00006 0.00000 0.00142 0.00142 2.12615 R13 2.81314 0.00299 0.00000 0.00479 0.00482 2.81796 R14 2.12040 0.00024 0.00000 -0.00102 -0.00102 2.11938 R15 2.12912 0.00014 0.00000 -0.00030 -0.00030 2.12882 R16 4.11859 0.00274 0.00000 -0.01928 -0.01837 4.10022 R17 4.46281 -0.00142 0.00000 0.06914 0.06833 4.53115 R18 2.08276 -0.00014 0.00000 0.00025 0.00025 2.08301 R19 2.65975 0.00046 0.00000 0.00186 0.00191 2.66166 R20 2.65922 0.00113 0.00000 0.00403 0.00407 2.66329 R21 2.66724 -0.00371 0.00000 -0.00326 -0.00319 2.66404 R22 2.82407 -0.00155 0.00000 -0.00830 -0.00831 2.81577 R23 2.06138 0.00093 0.00000 0.00463 0.00463 2.06601 R24 2.81090 -0.00150 0.00000 0.00157 0.00155 2.81246 R25 2.09718 -0.01060 0.00000 -0.03284 -0.03231 2.06487 R26 2.30654 0.00014 0.00000 -0.00007 -0.00007 2.30646 R27 2.30649 0.00053 0.00000 0.00024 0.00024 2.30673 A1 2.07257 -0.00298 0.00000 -0.01377 -0.01410 2.05847 A2 1.77585 -0.00242 0.00000 -0.02193 -0.02193 1.75392 A3 2.09533 0.00148 0.00000 0.00672 0.00674 2.10207 A4 2.10412 0.00143 0.00000 0.00543 0.00568 2.10980 A5 2.10187 0.00024 0.00000 0.01341 0.01348 2.11535 A6 2.06778 -0.00128 0.00000 -0.00145 -0.00148 2.06630 A7 2.10053 0.00038 0.00000 -0.00087 -0.00086 2.09966 A8 2.09928 0.00090 0.00000 0.00468 0.00463 2.10391 A9 2.10849 0.00139 0.00000 -0.00249 -0.00274 2.10575 A10 1.67996 0.00017 0.00000 0.00555 0.00573 1.68569 A11 2.07587 -0.00051 0.00000 0.01111 0.01106 2.08693 A12 1.62385 -0.00150 0.00000 0.01698 0.01684 1.64069 A13 2.02773 -0.00047 0.00000 -0.00440 -0.00416 2.02357 A14 1.76243 0.00036 0.00000 -0.03409 -0.03408 1.72835 A15 1.97438 0.00175 0.00000 0.00654 0.00584 1.98022 A16 1.91465 -0.00059 0.00000 0.00107 0.00117 1.91582 A17 1.89587 -0.00048 0.00000 -0.00834 -0.00814 1.88773 A18 1.90385 -0.00069 0.00000 0.00925 0.00932 1.91317 A19 1.92154 -0.00038 0.00000 -0.01295 -0.01266 1.90887 A20 1.84942 0.00029 0.00000 0.00423 0.00418 1.85360 A21 1.98420 -0.00055 0.00000 -0.00579 -0.00635 1.97785 A22 1.91762 -0.00049 0.00000 0.00281 0.00290 1.92052 A23 1.90610 0.00076 0.00000 -0.00267 -0.00242 1.90368 A24 1.92472 0.00065 0.00000 0.00370 0.00390 1.92863 A25 1.86697 -0.00025 0.00000 0.00012 0.00023 1.86720 A26 1.85934 -0.00007 0.00000 0.00215 0.00206 1.86141 A27 2.06346 0.00217 0.00000 0.01598 0.01594 2.07940 A28 1.65540 0.00028 0.00000 0.02342 0.02376 1.67916 A29 2.10533 -0.00104 0.00000 -0.00799 -0.00791 2.09743 A30 1.70687 -0.00169 0.00000 -0.02421 -0.02464 1.68224 A31 1.48610 0.00023 0.00000 -0.02021 -0.02013 1.46598 A32 2.03413 -0.00056 0.00000 -0.00073 -0.00098 2.03315 A33 1.72602 0.00008 0.00000 -0.01682 -0.01680 1.70923 A34 1.43970 0.00058 0.00000 -0.00715 -0.00725 1.43245 A35 1.88290 -0.00031 0.00000 0.00150 0.00151 1.88441 A36 1.87158 0.00108 0.00000 -0.00583 -0.00589 1.86569 A37 1.75132 -0.00106 0.00000 0.01552 0.01553 1.76685 A38 1.55042 0.00011 0.00000 -0.00084 -0.00123 1.54919 A39 1.85747 0.00177 0.00000 0.00933 0.00933 1.86680 A40 2.23678 -0.00239 0.00000 -0.03333 -0.03338 2.20340 A41 2.07554 0.00048 0.00000 0.02134 0.02133 2.09687 A42 1.88065 0.00138 0.00000 0.00809 0.00760 1.88825 A43 1.75761 -0.00136 0.00000 -0.02183 -0.02186 1.73575 A44 1.87181 0.00024 0.00000 -0.00451 -0.00455 1.86725 A45 2.19286 0.00185 0.00000 0.00827 0.00742 2.20028 A46 2.13249 -0.00230 0.00000 -0.02341 -0.02371 2.10877 A47 1.90752 -0.00122 0.00000 -0.00474 -0.00480 1.90272 A48 2.02699 0.00075 0.00000 0.00183 0.00182 2.02881 A49 2.34867 0.00048 0.00000 0.00294 0.00294 2.35161 A50 1.90449 -0.00047 0.00000 -0.00102 -0.00107 1.90341 A51 2.02731 0.00060 0.00000 0.00028 0.00031 2.02762 A52 2.35126 -0.00014 0.00000 0.00080 0.00082 2.35208 A53 1.50315 0.00166 0.00000 -0.02716 -0.02726 1.47589 A54 5.05990 -0.00051 0.00000 0.02886 0.02946 5.08936 D1 0.05016 -0.00005 0.00000 -0.02244 -0.02236 0.02780 D2 3.00342 0.00004 0.00000 -0.00782 -0.00770 2.99572 D3 -0.56062 -0.00057 0.00000 -0.00878 -0.00870 -0.56932 D4 2.39265 -0.00047 0.00000 0.00584 0.00596 2.39861 D5 -2.93231 0.00029 0.00000 -0.01146 -0.01146 -2.94377 D6 0.02096 0.00038 0.00000 0.00316 0.00320 0.02416 D7 0.58645 -0.00042 0.00000 0.01664 0.01656 0.60301 D8 -1.18574 0.00095 0.00000 0.02816 0.02809 -1.15765 D9 -2.98915 0.00092 0.00000 0.03518 0.03498 -2.95417 D10 -2.71510 -0.00076 0.00000 0.00571 0.00570 -2.70940 D11 1.79589 0.00061 0.00000 0.01723 0.01723 1.81313 D12 -0.00752 0.00058 0.00000 0.02425 0.02412 0.01661 D13 -0.01915 -0.00118 0.00000 -0.01604 -0.01576 -0.03491 D14 -1.89415 -0.00134 0.00000 -0.01220 -0.01194 -1.90609 D15 2.15725 -0.00005 0.00000 -0.00908 -0.00894 2.14832 D16 0.28225 -0.00022 0.00000 -0.00525 -0.00511 0.27713 D17 -0.55960 0.00054 0.00000 -0.01119 -0.01092 -0.57053 D18 1.13901 -0.00086 0.00000 0.01179 0.01194 1.15094 D19 2.99311 -0.00047 0.00000 -0.02186 -0.02170 2.97141 D20 2.77018 0.00051 0.00000 -0.02518 -0.02501 2.74517 D21 -1.81440 -0.00089 0.00000 -0.00221 -0.00215 -1.81655 D22 0.03971 -0.00051 0.00000 -0.03585 -0.03579 0.00393 D23 0.39788 0.00072 0.00000 0.05632 0.05653 0.45441 D24 2.52787 0.00061 0.00000 0.07352 0.07354 2.60141 D25 -1.74118 0.00037 0.00000 0.07451 0.07463 -1.66655 D26 -1.33228 0.00123 0.00000 0.03978 0.03991 -1.29236 D27 0.79771 0.00112 0.00000 0.05698 0.05693 0.85464 D28 2.81184 0.00088 0.00000 0.05797 0.05801 2.86986 D29 3.13915 0.00168 0.00000 0.07020 0.07036 -3.07368 D30 -1.01405 0.00158 0.00000 0.08739 0.08737 -0.92668 D31 1.00008 0.00134 0.00000 0.08838 0.08846 1.08854 D32 -1.01169 -0.00238 0.00000 -0.02524 -0.02523 -1.03691 D33 0.92477 -0.00054 0.00000 -0.01063 -0.01064 0.91412 D34 3.00531 -0.00011 0.00000 0.01219 0.01221 3.01752 D35 1.10803 -0.00119 0.00000 -0.02432 -0.02435 1.08369 D36 3.04449 0.00065 0.00000 -0.00970 -0.00977 3.03472 D37 -1.15815 0.00108 0.00000 0.01311 0.01309 -1.14506 D38 -3.12595 -0.00199 0.00000 -0.03015 -0.03021 3.12703 D39 -1.18950 -0.00015 0.00000 -0.01554 -0.01562 -1.20512 D40 0.89105 0.00028 0.00000 0.00728 0.00723 0.89828 D41 0.20513 -0.00062 0.00000 -0.06339 -0.06342 0.14171 D42 2.37150 -0.00055 0.00000 -0.06059 -0.06071 2.31079 D43 -1.87819 -0.00047 0.00000 -0.05793 -0.05797 -1.93616 D44 -1.93089 -0.00056 0.00000 -0.07591 -0.07585 -2.00674 D45 0.23548 -0.00049 0.00000 -0.07312 -0.07314 0.16233 D46 2.26898 -0.00041 0.00000 -0.07046 -0.07041 2.19857 D47 2.32984 -0.00030 0.00000 -0.07904 -0.07904 2.25080 D48 -1.78697 -0.00023 0.00000 -0.07625 -0.07633 -1.86330 D49 0.24653 -0.00015 0.00000 -0.07359 -0.07359 0.17294 D50 -0.69777 0.00019 0.00000 0.02891 0.02881 -0.66896 D51 1.04416 0.00006 0.00000 0.04598 0.04576 1.08992 D52 1.47967 -0.00181 0.00000 0.03173 0.03164 1.51131 D53 2.86026 -0.00093 0.00000 0.01315 0.01297 2.87323 D54 -2.86029 0.00075 0.00000 0.02662 0.02666 -2.83363 D55 -1.11836 0.00061 0.00000 0.04368 0.04362 -1.07474 D56 -0.68286 -0.00125 0.00000 0.02944 0.02950 -0.65336 D57 0.69773 -0.00038 0.00000 0.01086 0.01083 0.70856 D58 1.40769 0.00063 0.00000 0.02210 0.02207 1.42976 D59 -3.13356 0.00049 0.00000 0.03916 0.03903 -3.09454 D60 -2.69806 -0.00137 0.00000 0.02492 0.02491 -2.67315 D61 -1.31747 -0.00049 0.00000 0.00633 0.00624 -1.31123 D62 0.99982 0.00131 0.00000 -0.02121 -0.02155 0.97827 D63 -0.95790 0.00116 0.00000 -0.00972 -0.00980 -0.96769 D64 -1.08388 -0.00068 0.00000 -0.03815 -0.03810 -1.12198 D65 -3.04160 -0.00083 0.00000 -0.02666 -0.02635 -3.06794 D66 3.13012 0.00031 0.00000 -0.02722 -0.02760 3.10251 D67 1.17240 0.00017 0.00000 -0.01573 -0.01584 1.15656 D68 -0.00591 -0.00029 0.00000 -0.00372 -0.00366 -0.00957 D69 3.13840 -0.00069 0.00000 -0.01490 -0.01487 3.12354 D70 0.02378 0.00005 0.00000 -0.00688 -0.00697 0.01681 D71 -3.10324 0.00025 0.00000 -0.01058 -0.01079 -3.11403 D72 0.01155 0.00049 0.00000 0.02537 0.02550 0.03705 D73 1.89081 -0.00036 0.00000 0.00211 0.00198 1.89278 D74 -1.68110 -0.00154 0.00000 -0.05081 -0.05140 -1.73250 D75 -1.85079 0.00052 0.00000 0.00645 0.00660 -1.84419 D76 0.02847 -0.00033 0.00000 -0.01680 -0.01693 0.01154 D77 2.73975 -0.00151 0.00000 -0.06973 -0.07031 2.66944 D78 1.80068 0.00040 0.00000 0.00273 0.00310 1.80378 D79 -2.60325 -0.00045 0.00000 -0.02052 -0.02043 -2.62368 D80 0.10803 -0.00162 0.00000 -0.07345 -0.07381 0.03423 D81 -1.96234 -0.00091 0.00000 0.01059 0.01051 -1.95183 D82 1.17582 -0.00040 0.00000 0.02467 0.02465 1.20047 D83 -0.01493 0.00040 0.00000 0.01321 0.01328 -0.00165 D84 3.12324 0.00091 0.00000 0.02729 0.02742 -3.13253 D85 2.67279 -0.00054 0.00000 -0.00207 -0.00221 2.67058 D86 -0.47223 -0.00003 0.00000 0.01200 0.01193 -0.46030 D87 1.93112 0.00123 0.00000 0.01378 0.01347 1.94458 D88 -1.22889 0.00099 0.00000 0.01845 0.01828 -1.21060 D89 -0.03338 0.00020 0.00000 0.01545 0.01550 -0.01787 D90 3.08981 -0.00004 0.00000 0.02012 0.02032 3.11012 D91 -2.76285 0.00011 0.00000 0.05683 0.05647 -2.70637 D92 0.36033 -0.00013 0.00000 0.06149 0.06129 0.42162 Item Value Threshold Converged? Maximum Force 0.011433 0.000450 NO RMS Force 0.001751 0.000300 NO Maximum Displacement 0.131781 0.001800 NO RMS Displacement 0.027501 0.001200 NO Predicted change in Energy=-1.525359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334520 -0.946517 1.063539 2 6 0 -0.228138 -0.522167 -0.263430 3 6 0 -1.257759 0.253792 -0.796247 4 6 0 -2.668413 0.053435 -0.353555 5 6 0 -2.786882 -0.525883 1.049614 6 6 0 -1.483682 -0.597045 1.770922 7 8 0 1.195297 1.946653 1.451431 8 6 0 -0.947880 1.973120 0.462523 9 6 0 -1.104077 1.539099 1.794673 10 6 0 0.505834 2.226229 0.255471 11 8 0 1.185479 2.613736 -0.681338 12 6 0 0.249346 1.539943 2.413743 13 8 0 0.686391 1.287236 3.525123 14 1 0 -1.689326 2.512884 -0.132608 15 1 0 -2.000550 1.655916 2.408387 16 1 0 -3.225616 1.027403 -0.407755 17 1 0 -3.171066 -0.637016 -1.086007 18 1 0 -3.534241 0.060632 1.645671 19 1 0 -3.182966 -1.578252 0.981154 20 1 0 -1.124436 0.733507 -1.780317 21 1 0 0.714960 -0.655415 -0.815236 22 1 0 0.529109 -1.396562 1.575864 23 1 0 -1.532892 -0.754914 2.860729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397224 0.000000 3 C 2.398316 1.395036 0.000000 4 C 2.907769 2.508861 1.492000 0.000000 5 C 2.488214 2.875982 2.520578 1.522671 0.000000 6 C 1.393949 2.391774 2.713913 2.517958 1.491201 7 O 3.295638 3.325956 3.733003 4.665886 4.704534 8 C 3.043306 2.696571 2.153280 2.703961 3.157787 9 C 2.702788 3.041689 2.896291 3.044540 2.766061 10 C 3.380160 2.891652 2.847258 3.894584 4.364259 11 O 4.246221 3.465090 3.398816 4.638433 5.350986 12 C 2.889019 3.412849 3.772212 4.287302 3.917546 13 O 3.477255 4.296910 4.849945 5.274572 4.634562 14 H 3.903041 3.371012 2.393777 2.656373 3.440405 15 H 3.370005 3.876093 3.575943 3.262255 2.687904 16 H 3.797303 3.377407 2.149852 1.123400 2.174651 17 H 3.572441 3.057884 2.130316 1.125108 2.172746 18 H 3.404621 3.861947 3.344046 2.178672 1.121529 19 H 2.918823 3.375695 3.197181 2.169935 1.126522 20 H 3.396169 2.163565 1.102857 2.209528 3.515437 21 H 2.171622 1.100762 2.172242 3.487525 3.969552 22 H 1.100396 2.172784 3.397569 4.006157 3.468547 23 H 2.168571 3.393659 3.803506 3.503492 2.214742 6 7 8 9 10 6 C 0.000000 7 O 3.708018 0.000000 8 C 2.933384 2.360476 0.000000 9 C 2.169741 2.360304 1.409750 0.000000 10 C 3.771689 1.408489 1.490040 2.330902 0.000000 11 O 4.842222 2.234681 2.504002 3.539427 1.220529 12 C 2.825477 1.409355 2.329861 1.488289 2.279235 13 O 3.367039 2.234730 3.538474 2.502732 3.406601 14 H 3.652037 3.339288 1.093283 2.237227 2.247555 15 H 2.397779 3.348691 2.234977 1.092682 3.352949 16 H 3.227971 4.883243 2.615310 3.100556 3.975019 17 H 3.318269 5.672659 3.762089 4.160076 4.849467 18 H 2.157086 5.095422 3.427347 2.848466 4.790059 19 H 2.115200 5.640505 4.228101 3.834250 5.348639 20 H 3.809294 4.158975 2.568685 3.664689 3.005068 21 H 3.394944 3.484143 3.362573 3.864765 3.081236 22 H 2.174535 3.411213 3.843928 3.366494 3.855981 23 H 1.102281 4.089939 3.679103 2.565707 4.453199 11 12 13 14 15 11 O 0.000000 12 C 3.407184 0.000000 13 O 4.438807 1.220670 0.000000 14 H 2.928443 3.344991 4.530479 0.000000 15 H 4.540330 2.252890 2.933032 2.699613 0.000000 16 H 4.695643 4.505431 5.553273 2.154657 3.134720 17 H 5.450746 5.355989 6.312308 3.609210 4.340326 18 H 5.848851 4.134467 4.780233 3.546763 2.340699 19 H 6.278531 4.853475 5.445615 4.495423 3.727592 20 H 3.174701 4.486397 5.633241 2.490027 4.377631 21 H 3.305551 3.932263 4.755357 4.035430 4.807077 22 H 4.648470 3.066491 3.320710 4.808753 4.050912 23 H 5.593173 2.939819 3.088205 4.434303 2.497082 16 17 18 19 20 16 H 0.000000 17 H 1.798136 0.000000 18 H 2.290513 2.842652 0.000000 19 H 2.953020 2.271392 1.803031 0.000000 20 H 2.526907 2.559120 4.242324 4.148192 0.000000 21 H 4.304191 3.895492 4.962307 4.390043 2.498772 22 H 4.889613 4.621014 4.317302 3.763801 4.305271 23 H 4.089615 4.274838 2.479289 2.633141 4.890965 21 22 23 21 H 0.000000 22 H 2.510219 0.000000 23 H 4.309925 2.512855 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 -0.836917 0.666784 1.444282 2 6 0 -0.850797 -0.730189 1.421694 3 6 0 -1.303981 -1.370452 0.268085 4 6 0 -2.374194 -0.757449 -0.571520 5 6 0 -2.442335 0.759187 -0.454482 6 6 0 -1.310251 1.342938 0.320955 7 8 0 2.156066 0.029948 0.220466 8 6 0 0.291858 -0.715645 -1.020768 9 6 0 0.263642 0.693819 -1.024139 10 6 0 1.488174 -1.124546 -0.232196 11 8 0 1.988111 -2.193863 0.078150 12 6 0 1.449996 1.154279 -0.252424 13 8 0 1.920947 2.244186 0.031025 14 1 0 -0.101452 -1.371916 -1.801719 15 1 0 -0.182763 1.326464 -1.795137 16 1 0 -2.225752 -1.046444 -1.646914 17 1 0 -3.360616 -1.200410 -0.260671 18 1 0 -2.499055 1.221187 -1.474857 19 1 0 -3.390683 1.044735 0.082314 20 1 0 -1.174192 -2.460688 0.163996 21 1 0 -0.362727 -1.303519 2.224662 22 1 0 -0.319210 1.206177 2.251689 23 1 0 -1.155711 2.429891 0.222594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2598366 0.8558582 0.6494382 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 468.5123459012 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) = -0.510947762510E-01 A.U. after 15 cycles Convg = 0.4451D-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 -0.000450862 0.000948728 -0.000489809 2 6 -0.001130817 0.000443123 -0.000370565 3 6 0.000573044 -0.001271658 0.000298201 4 6 0.000242142 0.000338815 0.000255016 5 6 0.001119079 0.000415140 0.000091314 6 6 0.000331343 -0.000131676 -0.000160940 7 8 -0.000057421 0.000057700 0.000179656 8 6 0.000329944 -0.000566026 0.000294509 9 6 -0.000865555 -0.000306567 -0.000539587 10 6 -0.000154653 -0.000032764 0.000097064 11 8 -0.000013223 -0.000014514 0.000036577 12 6 -0.000027511 -0.000080947 0.000150754 13 8 0.000019423 -0.000204525 -0.000057310 14 1 0.000052116 0.000160631 0.000163739 15 1 0.000017280 0.000142673 -0.000015811 16 1 -0.000413366 -0.000293904 -0.000564873 17 1 0.000555081 -0.000632188 0.000175632 18 1 0.000421483 0.000456600 0.000095976 19 1 -0.000436108 0.000150260 0.000158836 20 1 -0.000004092 0.000581933 0.000489693 21 1 -0.000127432 -0.000087146 -0.000045519 22 1 -0.000053426 -0.000179581 -0.000065168 23 1 0.000073532 0.000105894 -0.000177385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271658 RMS 0.000405252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001358711 RMS 0.000214988 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 29 30 31 32 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 --- -0.04127 -0.00054 0.00652 0.00840 0.00886 Eigenvalues --- 0.01124 0.01229 0.01345 0.01709 0.01839 Eigenvalues --- 0.02071 0.02409 0.02551 0.02737 0.02905 Eigenvalues --- 0.03078 0.03431 0.03553 0.03714 0.04001 Eigenvalues --- 0.04225 0.04471 0.04490 0.04923 0.05075 Eigenvalues --- 0.05581 0.06980 0.07620 0.07907 0.08478 Eigenvalues --- 0.10137 0.10707 0.11067 0.11396 0.11850 Eigenvalues --- 0.13268 0.14646 0.15687 0.16290 0.22243 Eigenvalues --- 0.26221 0.32714 0.33209 0.35211 0.35981 Eigenvalues --- 0.37419 0.37975 0.39964 0.40137 0.40422 Eigenvalues --- 0.40823 0.40946 0.41536 0.41794 0.43963 Eigenvalues --- 0.46052 0.46949 0.48329 0.53648 0.64378 Eigenvalues --- 0.72203 1.19668 1.20768 Eigenvectors required to have negative eigenvalues: R8 R16 R3 D17 D23 1 -0.59672 -0.33448 0.21276 -0.18096 0.16413 D20 D50 D25 D7 D24 1 -0.14610 -0.14197 0.13910 0.13835 0.13333 RFO step: Lambda0=2.223178160D-07 Lambda=-1.38896939D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07042714 RMS(Int)= 0.00780995 Iteration 2 RMS(Cart)= 0.00707175 RMS(Int)= 0.00087611 Iteration 3 RMS(Cart)= 0.00008109 RMS(Int)= 0.00087208 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64037 -0.00040 0.00000 -0.01393 -0.01379 2.62658 R2 2.63418 -0.00054 0.00000 -0.00435 -0.00455 2.62964 R3 6.36839 -0.00017 0.00000 0.08611 0.08634 6.45472 R4 2.07945 0.00000 0.00000 0.00162 0.00162 2.08107 R5 2.63624 -0.00136 0.00000 -0.01762 -0.01749 2.61874 R6 2.08014 -0.00008 0.00000 0.00125 0.00125 2.08139 R7 2.81947 -0.00059 0.00000 -0.01100 -0.01092 2.80855 R8 4.06911 0.00008 0.00000 -0.00529 -0.00552 4.06360 R9 2.08410 -0.00018 0.00000 0.00012 0.00012 2.08421 R10 2.87743 -0.00035 0.00000 -0.00470 -0.00443 2.87300 R11 2.12292 -0.00002 0.00000 -0.00189 -0.00189 2.12103 R12 2.12615 0.00003 0.00000 0.00254 0.00254 2.12868 R13 2.81796 -0.00102 0.00000 -0.00644 -0.00630 2.81167 R14 2.11938 0.00001 0.00000 0.00546 0.00546 2.12484 R15 2.12882 0.00000 0.00000 -0.00141 -0.00141 2.12741 R16 4.10022 -0.00063 0.00000 0.04229 0.04221 4.14242 R17 4.53115 -0.00007 0.00000 0.10179 0.10178 4.63292 R18 2.08301 -0.00019 0.00000 -0.00223 -0.00223 2.08078 R19 2.66166 0.00003 0.00000 -0.00068 -0.00033 2.66132 R20 2.66329 -0.00019 0.00000 -0.00234 -0.00185 2.66144 R21 2.66404 -0.00048 0.00000 -0.00319 -0.00417 2.65987 R22 2.81577 -0.00012 0.00000 0.00243 0.00217 2.81794 R23 2.06601 -0.00005 0.00000 -0.00104 -0.00104 2.06497 R24 2.81246 0.00000 0.00000 -0.00034 -0.00038 2.81208 R25 2.06487 -0.00005 0.00000 0.02543 0.02518 2.09005 R26 2.30646 -0.00004 0.00000 -0.00019 -0.00019 2.30627 R27 2.30673 0.00000 0.00000 0.00016 0.00016 2.30689 A1 2.05847 0.00013 0.00000 0.01569 0.01476 2.07323 A2 1.75392 0.00001 0.00000 -0.00486 -0.00557 1.74835 A3 2.10207 0.00005 0.00000 -0.00748 -0.00694 2.09513 A4 2.10980 -0.00017 0.00000 -0.00708 -0.00671 2.10309 A5 2.11535 0.00009 0.00000 0.01270 0.01329 2.12864 A6 2.06630 0.00008 0.00000 0.00005 -0.00160 2.06470 A7 2.09966 -0.00002 0.00000 -0.00049 0.00033 2.10000 A8 2.10391 -0.00006 0.00000 0.00139 0.00218 2.10609 A9 2.10575 0.00002 0.00000 -0.01021 -0.01162 2.09413 A10 1.68569 0.00007 0.00000 -0.01240 -0.01179 1.67391 A11 2.08693 -0.00002 0.00000 0.00294 0.00306 2.08999 A12 1.64069 -0.00014 0.00000 0.03362 0.03293 1.67362 A13 2.02357 0.00003 0.00000 0.00384 0.00522 2.02879 A14 1.72835 -0.00004 0.00000 -0.01205 -0.01230 1.71605 A15 1.98022 -0.00016 0.00000 0.00235 -0.00296 1.97726 A16 1.91582 0.00009 0.00000 0.00634 0.00773 1.92355 A17 1.88773 -0.00006 0.00000 -0.02040 -0.01867 1.86906 A18 1.91317 0.00012 0.00000 0.00705 0.00915 1.92232 A19 1.90887 0.00001 0.00000 -0.00443 -0.00361 1.90526 A20 1.85360 0.00001 0.00000 0.00916 0.00842 1.86202 A21 1.97785 0.00023 0.00000 0.01982 0.01434 1.99219 A22 1.92052 0.00006 0.00000 -0.01138 -0.00947 1.91105 A23 1.90368 -0.00018 0.00000 0.00669 0.00756 1.91125 A24 1.92863 -0.00020 0.00000 -0.02368 -0.02172 1.90690 A25 1.86720 0.00001 0.00000 0.01876 0.01977 1.88697 A26 1.86141 0.00007 0.00000 -0.01070 -0.01139 1.85002 A27 2.07940 -0.00029 0.00000 0.00681 0.00445 2.08385 A28 1.67916 0.00020 0.00000 0.00115 0.00152 1.68068 A29 2.09743 0.00024 0.00000 0.00896 0.00927 2.10670 A30 1.68224 -0.00012 0.00000 -0.04081 -0.04107 1.64117 A31 1.46598 -0.00017 0.00000 -0.03242 -0.03183 1.43415 A32 2.03315 0.00007 0.00000 -0.00126 0.00004 2.03319 A33 1.70923 -0.00013 0.00000 0.00304 0.00284 1.71207 A34 1.43245 -0.00005 0.00000 -0.00046 -0.00061 1.43185 A35 1.88441 -0.00010 0.00000 -0.00097 -0.00107 1.88334 A36 1.86569 0.00003 0.00000 0.03047 0.03013 1.89581 A37 1.76685 -0.00006 0.00000 -0.02169 -0.02130 1.74555 A38 1.54919 0.00012 0.00000 0.02211 0.02244 1.57163 A39 1.86680 0.00000 0.00000 -0.00582 -0.00558 1.86123 A40 2.20340 -0.00009 0.00000 -0.01215 -0.01330 2.19010 A41 2.09687 0.00004 0.00000 0.00065 0.00082 2.09769 A42 1.88825 -0.00007 0.00000 -0.02902 -0.02959 1.85866 A43 1.73575 -0.00028 0.00000 -0.02155 -0.02101 1.71474 A44 1.86725 0.00008 0.00000 0.00570 0.00516 1.87241 A45 2.20028 -0.00012 0.00000 -0.01184 -0.01163 2.18865 A46 2.10877 0.00005 0.00000 0.01557 0.01570 2.12447 A47 1.90272 0.00003 0.00000 0.00350 0.00274 1.90546 A48 2.02881 -0.00003 0.00000 -0.00147 -0.00110 2.02771 A49 2.35161 0.00000 0.00000 -0.00198 -0.00161 2.35000 A50 1.90341 -0.00001 0.00000 -0.00168 -0.00213 1.90129 A51 2.02762 0.00001 0.00000 0.00048 0.00068 2.02830 A52 2.35208 0.00000 0.00000 0.00131 0.00151 2.35359 A53 1.47589 -0.00021 0.00000 -0.03840 -0.03783 1.43806 A54 5.08936 0.00016 0.00000 0.00200 0.00187 5.09123 D1 0.02780 -0.00009 0.00000 -0.06174 -0.06185 -0.03405 D2 2.99572 -0.00008 0.00000 -0.05549 -0.05564 2.94008 D3 -0.56932 0.00007 0.00000 -0.06170 -0.06122 -0.63053 D4 2.39861 0.00008 0.00000 -0.05545 -0.05501 2.34360 D5 -2.94377 -0.00011 0.00000 -0.06857 -0.06867 -3.01244 D6 0.02416 -0.00010 0.00000 -0.06231 -0.06246 -0.03831 D7 0.60301 -0.00003 0.00000 -0.01599 -0.01665 0.58637 D8 -1.15765 0.00006 0.00000 0.02942 0.02938 -1.12827 D9 -2.95417 0.00003 0.00000 0.02291 0.02274 -2.93143 D10 -2.70940 0.00001 0.00000 -0.00916 -0.00980 -2.71920 D11 1.81313 0.00010 0.00000 0.03625 0.03622 1.84935 D12 0.01661 0.00007 0.00000 0.02974 0.02958 0.04619 D13 -0.03491 -0.00019 0.00000 0.05336 0.05314 0.01823 D14 -1.90609 -0.00030 0.00000 0.04352 0.04311 -1.86298 D15 2.14832 -0.00004 0.00000 0.04592 0.04617 2.19448 D16 0.27713 -0.00016 0.00000 0.03608 0.03614 0.31328 D17 -0.57053 -0.00003 0.00000 0.00166 0.00220 -0.56833 D18 1.15094 -0.00014 0.00000 0.03160 0.03134 1.18228 D19 2.97141 -0.00014 0.00000 0.01053 0.01039 2.98181 D20 2.74517 -0.00004 0.00000 -0.00441 -0.00384 2.74133 D21 -1.81655 -0.00015 0.00000 0.02552 0.02530 -1.79125 D22 0.00393 -0.00016 0.00000 0.00446 0.00436 0.00828 D23 0.45441 0.00017 0.00000 0.13191 0.13098 0.58539 D24 2.60141 0.00028 0.00000 0.14752 0.14666 2.74807 D25 -1.66655 0.00030 0.00000 0.15050 0.15036 -1.51620 D26 -1.29236 0.00016 0.00000 0.12764 0.12698 -1.16538 D27 0.85464 0.00027 0.00000 0.14324 0.14267 0.99730 D28 2.86986 0.00030 0.00000 0.14622 0.14636 3.01622 D29 -3.07368 0.00027 0.00000 0.12330 0.12276 -2.95092 D30 -0.92668 0.00038 0.00000 0.13890 0.13844 -0.78824 D31 1.08854 0.00040 0.00000 0.14188 0.14214 1.23068 D32 -1.03691 -0.00007 0.00000 0.02376 0.02388 -1.01304 D33 0.91412 -0.00008 0.00000 0.01877 0.01872 0.93284 D34 3.01752 -0.00002 0.00000 0.02226 0.02221 3.03973 D35 1.08369 -0.00006 0.00000 0.01747 0.01600 1.09969 D36 3.03472 -0.00008 0.00000 0.01248 0.01085 3.04557 D37 -1.14506 -0.00001 0.00000 0.01597 0.01433 -1.13073 D38 3.12703 -0.00007 0.00000 0.02668 0.02632 -3.12984 D39 -1.20512 -0.00008 0.00000 0.02170 0.02116 -1.18396 D40 0.89828 -0.00001 0.00000 0.02519 0.02465 0.92293 D41 0.14171 -0.00011 0.00000 -0.18951 -0.18984 -0.04813 D42 2.31079 -0.00015 0.00000 -0.21481 -0.21518 2.09560 D43 -1.93616 -0.00014 0.00000 -0.23032 -0.22994 -2.16610 D44 -2.00674 -0.00020 0.00000 -0.20470 -0.20474 -2.21148 D45 0.16233 -0.00025 0.00000 -0.23001 -0.23008 -0.06775 D46 2.19857 -0.00023 0.00000 -0.24552 -0.24484 1.95373 D47 2.25080 -0.00028 0.00000 -0.21719 -0.21803 2.03278 D48 -1.86330 -0.00033 0.00000 -0.24249 -0.24337 -2.10667 D49 0.17294 -0.00032 0.00000 -0.25801 -0.25813 -0.08519 D50 -0.66896 0.00020 0.00000 0.15197 0.15222 -0.51675 D51 1.08992 0.00030 0.00000 0.13078 0.13078 1.22071 D52 1.51131 0.00027 0.00000 0.12966 0.13015 1.64145 D53 2.87323 0.00011 0.00000 0.11217 0.11234 2.98557 D54 -2.83363 0.00011 0.00000 0.17055 0.17089 -2.66274 D55 -1.07474 0.00020 0.00000 0.14936 0.14946 -0.92528 D56 -0.65336 0.00017 0.00000 0.14825 0.14882 -0.50454 D57 0.70856 0.00001 0.00000 0.13075 0.13101 0.83958 D58 1.42976 0.00012 0.00000 0.18499 0.18483 1.61460 D59 -3.09454 0.00022 0.00000 0.16380 0.16340 -2.93114 D60 -2.67315 0.00019 0.00000 0.16269 0.16276 -2.51039 D61 -1.31123 0.00003 0.00000 0.14519 0.14496 -1.16628 D62 0.97827 -0.00040 0.00000 0.01376 0.01406 0.99233 D63 -0.96769 -0.00036 0.00000 0.02548 0.02528 -0.94242 D64 -1.12198 -0.00012 0.00000 0.01437 0.01666 -1.10532 D65 -3.06794 -0.00008 0.00000 0.02609 0.02787 -3.04007 D66 3.10251 -0.00014 0.00000 0.02392 0.02461 3.12713 D67 1.15656 -0.00009 0.00000 0.03564 0.03582 1.19238 D68 -0.00957 -0.00001 0.00000 -0.01477 -0.01479 -0.02437 D69 3.12354 0.00003 0.00000 -0.01076 -0.01089 3.11265 D70 0.01681 -0.00008 0.00000 -0.01857 -0.01851 -0.00171 D71 -3.11403 -0.00009 0.00000 -0.02746 -0.02747 -3.14150 D72 0.03705 0.00011 0.00000 -0.03335 -0.03360 0.00345 D73 1.89278 -0.00020 0.00000 -0.06730 -0.06710 1.82568 D74 -1.73250 -0.00013 0.00000 -0.04205 -0.04202 -1.77452 D75 -1.84419 0.00017 0.00000 -0.01925 -0.01969 -1.86388 D76 0.01154 -0.00014 0.00000 -0.05319 -0.05319 -0.04165 D77 2.66944 -0.00008 0.00000 -0.02794 -0.02811 2.64134 D78 1.80378 0.00025 0.00000 0.01494 0.01416 1.81794 D79 -2.62368 -0.00006 0.00000 -0.01901 -0.01934 -2.64301 D80 0.03423 0.00000 0.00000 0.00624 0.00574 0.03997 D81 -1.95183 0.00009 0.00000 0.02116 0.02123 -1.93060 D82 1.20047 0.00004 0.00000 0.01609 0.01629 1.21676 D83 -0.00165 0.00010 0.00000 0.04383 0.04378 0.04213 D84 -3.13253 0.00005 0.00000 0.03875 0.03884 -3.09369 D85 2.67058 -0.00002 0.00000 0.00786 0.00732 2.67790 D86 -0.46030 -0.00007 0.00000 0.00278 0.00238 -0.45792 D87 1.94458 -0.00003 0.00000 0.00765 0.00740 1.95198 D88 -1.21060 -0.00002 0.00000 0.01887 0.01871 -1.19189 D89 -0.01787 0.00014 0.00000 0.04612 0.04626 0.02839 D90 3.11012 0.00015 0.00000 0.05735 0.05757 -3.11549 D91 -2.70637 0.00014 0.00000 0.03145 0.03128 -2.67509 D92 0.42162 0.00015 0.00000 0.04267 0.04260 0.46422 Item Value Threshold Converged? Maximum Force 0.001359 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.373632 0.001800 NO RMS Displacement 0.072930 0.001200 NO Predicted change in Energy=-1.375089D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346188 -0.951584 1.045779 2 6 0 -0.213406 -0.485369 -0.256878 3 6 0 -1.246723 0.265387 -0.794473 4 6 0 -2.651006 -0.008131 -0.391936 5 6 0 -2.784385 -0.463935 1.052311 6 6 0 -1.487299 -0.611822 1.766071 7 8 0 1.193141 1.925651 1.429406 8 6 0 -0.976005 1.967419 0.491550 9 6 0 -1.098959 1.544679 1.828466 10 6 0 0.472025 2.238878 0.260978 11 8 0 1.126682 2.659120 -0.679374 12 6 0 0.272016 1.498092 2.405235 13 8 0 0.740144 1.185938 3.488592 14 1 0 -1.734468 2.515541 -0.072688 15 1 0 -1.993088 1.683134 2.464558 16 1 0 -3.289364 0.897339 -0.571953 17 1 0 -3.038736 -0.817697 -1.072495 18 1 0 -3.437068 0.258350 1.615007 19 1 0 -3.317457 -1.454930 1.086036 20 1 0 -1.107331 0.773587 -1.763354 21 1 0 0.749799 -0.573920 -0.783687 22 1 0 0.503028 -1.444840 1.544066 23 1 0 -1.541384 -0.791073 2.851136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389929 0.000000 3 C 2.382962 1.385780 0.000000 4 C 2.875642 2.487547 1.486223 0.000000 5 C 2.486493 2.885198 2.511359 1.520328 0.000000 6 C 1.391543 2.393975 2.717306 2.525005 1.487869 7 O 3.285602 3.261126 3.695274 4.672715 4.655430 8 C 3.037173 2.675420 2.150362 2.736599 3.081587 9 C 2.722241 3.042032 2.922025 3.122540 2.734521 10 C 3.385916 2.856486 2.821833 3.902393 4.305300 11 O 4.264116 3.444147 3.372871 4.633333 5.296097 12 C 2.869008 3.355085 3.750235 4.317051 3.875763 13 O 3.422930 4.210827 4.810374 5.290009 4.591279 14 H 3.898621 3.369424 2.412895 2.703864 3.353391 15 H 3.415692 3.908438 3.631576 3.384197 2.688958 16 H 3.833779 3.387134 2.149712 1.122401 2.178602 17 H 3.428531 2.959419 2.112268 1.126451 2.169019 18 H 3.367715 3.801193 3.256264 2.171803 1.124419 19 H 3.013871 3.518323 3.283861 2.172967 1.125777 20 H 3.383309 2.157207 1.102918 2.207895 3.503133 21 H 2.165817 1.101423 2.165791 3.469735 3.984148 22 H 1.101253 2.162697 3.384563 3.969908 3.465700 23 H 2.171076 3.393630 3.807019 3.515931 2.210846 6 7 8 9 10 6 C 0.000000 7 O 3.706328 0.000000 8 C 2.922039 2.363581 0.000000 9 C 2.192076 2.357565 1.407542 0.000000 10 C 3.772366 1.408312 1.491189 2.325279 0.000000 11 O 4.848934 2.233685 2.504157 3.533372 1.220426 12 C 2.820542 1.408374 2.332384 1.488088 2.277412 13 O 3.340737 2.234419 3.540924 2.503400 3.405592 14 H 3.636280 3.342926 1.092734 2.227293 2.248664 15 H 2.451638 3.358930 2.237865 1.106006 3.352820 16 H 3.315322 5.015548 2.761837 3.313448 4.079406 17 H 3.241419 5.629765 3.802363 4.214158 4.842132 18 H 2.140472 4.924752 3.199986 2.677118 4.586600 19 H 2.126678 5.647276 4.189068 3.804023 5.355848 20 H 3.810587 4.100383 2.554813 3.673666 2.956241 21 H 3.392242 3.367817 3.326114 3.837931 3.013356 22 H 2.169010 3.442326 3.865080 3.403597 3.900904 23 H 1.101100 4.108470 3.673769 2.587920 4.465796 11 12 13 14 15 11 O 0.000000 12 C 3.404886 0.000000 13 O 4.437523 1.220756 0.000000 14 H 2.928286 3.346832 4.535886 0.000000 15 H 4.535396 2.273425 2.960812 2.682798 0.000000 16 H 4.755720 4.680597 5.727849 2.299032 3.393848 17 H 5.439991 5.330906 6.252839 3.716343 4.456262 18 H 5.644085 3.989828 4.671171 3.292731 2.199278 19 H 6.308126 4.831661 5.404682 4.428673 3.674469 20 H 3.117861 4.450240 5.582663 2.507201 4.414417 21 H 3.256604 3.832849 4.620559 4.027639 4.813400 22 H 4.709046 3.075032 3.280000 4.827515 4.106351 23 H 5.611319 2.954238 3.085497 4.418114 2.544637 16 17 18 19 20 16 H 0.000000 17 H 1.804080 0.000000 18 H 2.283181 2.922193 0.000000 19 H 2.878000 2.267820 1.797066 0.000000 20 H 2.489181 2.596111 4.135997 4.239100 0.000000 21 H 4.303983 3.807339 4.896556 4.562303 2.494885 22 H 4.934124 4.447898 4.293047 3.847857 4.295777 23 H 4.198060 4.199720 2.494579 2.590506 4.891838 21 22 23 21 H 0.000000 22 H 2.497565 0.000000 23 H 4.302164 2.513058 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 -0.839756 0.699113 1.422989 2 6 0 -0.806738 -0.690423 1.423069 3 6 0 -1.286323 -1.359016 0.308005 4 6 0 -2.407823 -0.782381 -0.478499 5 6 0 -2.397578 0.737483 -0.514630 6 6 0 -1.312400 1.358120 0.292188 7 8 0 2.142132 0.017079 0.223672 8 6 0 0.272811 -0.713363 -1.024771 9 6 0 0.282202 0.693772 -1.057289 10 6 0 1.471844 -1.130432 -0.242455 11 8 0 1.969436 -2.203706 0.057424 12 6 0 1.447425 1.146835 -0.250199 13 8 0 1.903875 2.233320 0.068312 14 1 0 -0.125909 -1.363269 -1.807530 15 1 0 -0.145186 1.318877 -1.863410 16 1 0 -2.400934 -1.193840 -1.522739 17 1 0 -3.364136 -1.134409 0.001536 18 1 0 -2.313770 1.086957 -1.580070 19 1 0 -3.382858 1.129146 -0.136216 20 1 0 -1.134856 -2.447555 0.215440 21 1 0 -0.268287 -1.233786 2.215508 22 1 0 -0.357006 1.262110 2.237082 23 1 0 -1.172585 2.443967 0.174678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2605260 0.8647440 0.6546455 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 469.2154960086 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) = -0.507012037184E-01 A.U. after 15 cycles Convg = 0.3031D-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 0.002132972 -0.004633148 0.011664165 2 6 0.005840862 -0.002274458 -0.005932614 3 6 -0.002241967 0.005460292 -0.006437650 4 6 -0.001594982 -0.000970432 -0.000361333 5 6 -0.005230665 0.002827280 0.003645177 6 6 0.000355435 -0.000235541 -0.002926419 7 8 0.000149399 0.000463813 -0.000353282 8 6 0.001401402 0.005478045 0.003652796 9 6 -0.007183319 -0.001574055 0.003044792 10 6 0.000339919 -0.001391754 -0.001695335 11 8 0.000177472 0.000289002 -0.000386818 12 6 -0.001972412 0.000499758 0.001437665 13 8 -0.000076688 0.000409577 0.000069561 14 1 -0.000631353 -0.001184277 -0.001352931 15 1 0.008446254 -0.002828508 -0.004253441 16 1 -0.000003376 -0.000122959 0.000209111 17 1 -0.000752432 0.000128345 0.000039234 18 1 -0.000767166 -0.000455061 -0.000210741 19 1 0.000967754 -0.000438835 -0.000522562 20 1 -0.000209785 0.000758429 0.000040188 21 1 0.000027044 -0.000583710 -0.000190127 22 1 0.000396460 0.000587002 0.000655668 23 1 0.000429171 -0.000208805 0.000164897 ------------------------------------------------------------------- Cartesian Forces: Max 0.011664165 RMS 0.002950257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008832014 RMS 0.001366563 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 27 28 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 --- -0.04073 0.00075 0.00617 0.00738 0.00859 Eigenvalues --- 0.01019 0.01144 0.01374 0.01457 0.01829 Eigenvalues --- 0.02007 0.02241 0.02517 0.02699 0.02834 Eigenvalues --- 0.03067 0.03372 0.03553 0.03640 0.04010 Eigenvalues --- 0.04174 0.04484 0.04502 0.04896 0.05046 Eigenvalues --- 0.05598 0.06981 0.07606 0.07913 0.08475 Eigenvalues --- 0.10131 0.10721 0.11100 0.11429 0.11901 Eigenvalues --- 0.13231 0.14608 0.15667 0.16274 0.21964 Eigenvalues --- 0.26234 0.32707 0.33186 0.35209 0.35982 Eigenvalues --- 0.37358 0.37948 0.39966 0.40139 0.40445 Eigenvalues --- 0.40844 0.40944 0.41536 0.41788 0.43961 Eigenvalues --- 0.46053 0.47020 0.48075 0.53645 0.64666 Eigenvalues --- 0.72184 1.19666 1.20767 Eigenvectors required to have negative eigenvalues: R8 R16 R3 D17 D23 1 -0.59270 -0.33543 0.21183 -0.17688 0.15610 D50 D7 D20 A54 D85 1 -0.15160 0.14616 -0.14420 0.13534 -0.13389 RFO step: Lambda0=8.003168689D-05 Lambda=-1.81647694D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02427238 RMS(Int)= 0.00045352 Iteration 2 RMS(Cart)= 0.00059740 RMS(Int)= 0.00016037 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00016037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62658 0.00883 0.00000 0.01799 0.01801 2.64460 R2 2.62964 0.00159 0.00000 0.01192 0.01217 2.64181 R3 6.45472 -0.00110 0.00000 -0.08004 -0.08032 6.37440 R4 2.08107 0.00034 0.00000 -0.00165 -0.00165 2.07941 R5 2.61874 0.00812 0.00000 0.02012 0.02015 2.63889 R6 2.08139 0.00016 0.00000 -0.00138 -0.00138 2.08001 R7 2.80855 0.00388 0.00000 0.01050 0.01036 2.81892 R8 4.06360 0.00152 0.00000 -0.00843 -0.00863 4.05496 R9 2.08421 0.00029 0.00000 -0.00056 -0.00056 2.08365 R10 2.87300 0.00229 0.00000 0.00564 0.00558 2.87858 R11 2.12103 -0.00013 0.00000 -0.00028 -0.00028 2.12075 R12 2.12868 0.00014 0.00000 -0.00070 -0.00070 2.12799 R13 2.81167 0.00350 0.00000 0.00800 0.00808 2.81975 R14 2.12484 0.00005 0.00000 -0.00186 -0.00186 2.12298 R15 2.12741 -0.00009 0.00000 -0.00081 -0.00081 2.12660 R16 4.14242 0.00165 0.00000 -0.06445 -0.06462 4.07780 R17 4.63292 -0.00176 0.00000 -0.12683 -0.12616 4.50676 R18 2.08078 0.00018 0.00000 0.00306 0.00306 2.08384 R19 2.66132 0.00051 0.00000 0.00128 0.00128 2.66261 R20 2.66144 0.00140 0.00000 0.00536 0.00545 2.66689 R21 2.65987 0.00156 0.00000 -0.00223 -0.00225 2.65762 R22 2.81794 0.00005 0.00000 -0.00204 -0.00213 2.81581 R23 2.06497 0.00054 0.00000 -0.00046 -0.00046 2.06450 R24 2.81208 -0.00127 0.00000 -0.00766 -0.00761 2.80447 R25 2.09005 -0.00725 0.00000 -0.02696 -0.02709 2.06295 R26 2.30627 0.00049 0.00000 0.00058 0.00058 2.30685 R27 2.30689 -0.00007 0.00000 -0.00070 -0.00070 2.30620 A1 2.07323 -0.00179 0.00000 -0.01798 -0.01790 2.05534 A2 1.74835 -0.00073 0.00000 0.01456 0.01442 1.76277 A3 2.09513 0.00046 0.00000 0.00990 0.00999 2.10512 A4 2.10309 0.00131 0.00000 0.00662 0.00638 2.10946 A5 2.12864 -0.00010 0.00000 -0.01860 -0.01860 2.11004 A6 2.06470 -0.00113 0.00000 -0.00120 -0.00142 2.06327 A7 2.10000 0.00039 0.00000 0.00113 0.00122 2.10122 A8 2.10609 0.00066 0.00000 -0.00048 -0.00036 2.10573 A9 2.09413 -0.00033 0.00000 -0.00593 -0.00594 2.08819 A10 1.67391 0.00054 0.00000 0.01458 0.01456 1.68847 A11 2.08999 0.00012 0.00000 0.00546 0.00555 2.09554 A12 1.67362 -0.00118 0.00000 -0.00682 -0.00692 1.66670 A13 2.02879 0.00034 0.00000 0.00534 0.00520 2.03398 A14 1.71605 0.00029 0.00000 -0.02082 -0.02071 1.69534 A15 1.97726 0.00077 0.00000 0.00277 0.00265 1.97990 A16 1.92355 -0.00027 0.00000 -0.00510 -0.00504 1.91851 A17 1.86906 0.00028 0.00000 0.00822 0.00822 1.87728 A18 1.92232 -0.00060 0.00000 -0.00299 -0.00295 1.91936 A19 1.90526 -0.00017 0.00000 -0.00014 -0.00015 1.90511 A20 1.86202 -0.00003 0.00000 -0.00273 -0.00273 1.85928 A21 1.99219 -0.00024 0.00000 -0.01256 -0.01247 1.97972 A22 1.91105 -0.00040 0.00000 -0.00107 -0.00098 1.91007 A23 1.91125 0.00033 0.00000 0.00336 0.00314 1.91439 A24 1.90690 0.00085 0.00000 0.01493 0.01489 1.92179 A25 1.88697 -0.00057 0.00000 -0.00768 -0.00773 1.87924 A26 1.85002 0.00005 0.00000 0.00420 0.00423 1.85425 A27 2.08385 0.00281 0.00000 0.01878 0.01857 2.10242 A28 1.68068 0.00124 0.00000 0.01273 0.01264 1.69332 A29 2.10670 -0.00200 0.00000 -0.02294 -0.02323 2.08347 A30 1.64117 -0.00158 0.00000 0.00792 0.00781 1.64898 A31 1.43415 -0.00041 0.00000 0.00862 0.00874 1.44289 A32 2.03319 -0.00072 0.00000 -0.01091 -0.01127 2.02192 A33 1.71207 0.00012 0.00000 0.02135 0.02153 1.73360 A34 1.43185 0.00034 0.00000 0.00925 0.00929 1.44114 A35 1.88334 0.00067 0.00000 0.00249 0.00223 1.88558 A36 1.89581 0.00022 0.00000 -0.00268 -0.00262 1.89319 A37 1.74555 -0.00043 0.00000 -0.01334 -0.01331 1.73224 A38 1.57163 -0.00071 0.00000 -0.01275 -0.01275 1.55888 A39 1.86123 0.00047 0.00000 0.00259 0.00225 1.86348 A40 2.19010 0.00005 0.00000 0.01699 0.01705 2.20714 A41 2.09769 -0.00002 0.00000 -0.00444 -0.00463 2.09307 A42 1.85866 0.00084 0.00000 0.00591 0.00572 1.86438 A43 1.71474 0.00006 0.00000 0.04764 0.04778 1.76252 A44 1.87241 0.00008 0.00000 0.00425 0.00344 1.87585 A45 2.18865 0.00142 0.00000 0.01738 0.01750 2.20616 A46 2.12447 -0.00201 0.00000 -0.03093 -0.03044 2.09403 A47 1.90546 -0.00087 0.00000 -0.00339 -0.00372 1.90174 A48 2.02771 0.00053 0.00000 0.00125 0.00141 2.02913 A49 2.35000 0.00033 0.00000 0.00212 0.00229 2.35229 A50 1.90129 -0.00029 0.00000 -0.00324 -0.00339 1.89789 A51 2.02830 0.00015 0.00000 0.00083 0.00086 2.02917 A52 2.35359 0.00014 0.00000 0.00237 0.00240 2.35600 A53 1.43806 0.00179 0.00000 0.01163 0.01160 1.44966 A54 5.09123 -0.00114 0.00000 -0.03149 -0.03156 5.05968 D1 -0.03405 0.00083 0.00000 0.02291 0.02280 -0.01126 D2 2.94008 0.00039 0.00000 0.01918 0.01904 2.95912 D3 -0.63053 0.00040 0.00000 0.02910 0.02918 -0.60135 D4 2.34360 -0.00004 0.00000 0.02538 0.02543 2.36903 D5 -3.01244 0.00089 0.00000 0.03241 0.03240 -2.98004 D6 -0.03831 0.00045 0.00000 0.02869 0.02864 -0.00967 D7 0.58637 -0.00034 0.00000 0.00329 0.00341 0.58978 D8 -1.12827 0.00022 0.00000 -0.01701 -0.01719 -1.14547 D9 -2.93143 -0.00020 0.00000 -0.04471 -0.04445 -2.97588 D10 -2.71920 -0.00049 0.00000 -0.00596 -0.00587 -2.72507 D11 1.84935 0.00008 0.00000 -0.02626 -0.02648 1.82287 D12 0.04619 -0.00034 0.00000 -0.05395 -0.05374 -0.00755 D13 0.01823 0.00017 0.00000 -0.00405 -0.00420 0.01402 D14 -1.86298 0.00039 0.00000 -0.00273 -0.00290 -1.86588 D15 2.19448 0.00054 0.00000 0.00947 0.00932 2.20380 D16 0.31328 0.00076 0.00000 0.01079 0.01062 0.32390 D17 -0.56833 0.00000 0.00000 -0.03033 -0.03033 -0.59865 D18 1.18228 -0.00112 0.00000 -0.03075 -0.03095 1.15132 D19 2.98181 -0.00043 0.00000 -0.04504 -0.04507 2.93674 D20 2.74133 0.00047 0.00000 -0.02675 -0.02672 2.71462 D21 -1.79125 -0.00065 0.00000 -0.02718 -0.02734 -1.81859 D22 0.00828 0.00004 0.00000 -0.04146 -0.04146 -0.03318 D23 0.58539 0.00026 0.00000 0.02212 0.02205 0.60744 D24 2.74807 -0.00017 0.00000 0.01632 0.01627 2.76434 D25 -1.51620 -0.00019 0.00000 0.01502 0.01496 -1.50124 D26 -1.16538 0.00041 0.00000 0.01038 0.01040 -1.15498 D27 0.99730 -0.00002 0.00000 0.00459 0.00461 1.00192 D28 3.01622 -0.00004 0.00000 0.00328 0.00331 3.01953 D29 -2.95092 0.00063 0.00000 0.03648 0.03649 -2.91443 D30 -0.78824 0.00020 0.00000 0.03068 0.03071 -0.75753 D31 1.23068 0.00018 0.00000 0.02938 0.02940 1.26008 D32 -1.01304 -0.00016 0.00000 0.01640 0.01655 -0.99649 D33 0.93284 0.00024 0.00000 0.01264 0.01253 0.94537 D34 3.03973 0.00003 0.00000 0.00406 0.00410 3.04383 D35 1.09969 -0.00061 0.00000 0.01175 0.01183 1.11151 D36 3.04557 -0.00022 0.00000 0.00799 0.00780 3.05337 D37 -1.13073 -0.00043 0.00000 -0.00058 -0.00062 -1.13135 D38 -3.12984 -0.00047 0.00000 0.01172 0.01193 -3.11791 D39 -1.18396 -0.00007 0.00000 0.00796 0.00790 -1.17605 D40 0.92293 -0.00028 0.00000 -0.00061 -0.00052 0.92241 D41 -0.04813 -0.00076 0.00000 -0.00480 -0.00478 -0.05291 D42 2.09560 -0.00012 0.00000 0.00496 0.00503 2.10063 D43 -2.16610 -0.00010 0.00000 0.01130 0.01134 -2.15476 D44 -2.21148 -0.00051 0.00000 0.00215 0.00215 -2.20934 D45 -0.06775 0.00013 0.00000 0.01191 0.01195 -0.05580 D46 1.95373 0.00015 0.00000 0.01825 0.01827 1.97200 D47 2.03278 -0.00003 0.00000 0.00726 0.00723 2.04001 D48 -2.10667 0.00061 0.00000 0.01701 0.01703 -2.08964 D49 -0.08519 0.00063 0.00000 0.02335 0.02335 -0.06184 D50 -0.51675 -0.00055 0.00000 -0.01408 -0.01419 -0.53093 D51 1.22071 0.00044 0.00000 0.00843 0.00858 1.22929 D52 1.64145 -0.00072 0.00000 0.01676 0.01688 1.65833 D53 2.98557 -0.00037 0.00000 0.03484 0.03490 3.02047 D54 -2.66274 -0.00050 0.00000 -0.01516 -0.01530 -2.67803 D55 -0.92528 0.00048 0.00000 0.00734 0.00747 -0.91781 D56 -0.50454 -0.00068 0.00000 0.01568 0.01577 -0.48877 D57 0.83958 -0.00033 0.00000 0.03376 0.03379 0.87336 D58 1.61460 -0.00070 0.00000 -0.02380 -0.02390 1.59070 D59 -2.93114 0.00028 0.00000 -0.00129 -0.00113 -2.93227 D60 -2.51039 -0.00088 0.00000 0.00705 0.00716 -2.50323 D61 -1.16628 -0.00053 0.00000 0.02512 0.02519 -1.14109 D62 0.99233 0.00194 0.00000 0.02482 0.02486 1.01719 D63 -0.94242 0.00162 0.00000 0.00093 0.00085 -0.94157 D64 -1.10532 -0.00083 0.00000 0.00253 0.00256 -1.10277 D65 -3.04007 -0.00116 0.00000 -0.02135 -0.02146 -3.06153 D66 3.12713 0.00020 0.00000 0.00884 0.00896 3.13608 D67 1.19238 -0.00013 0.00000 -0.01504 -0.01506 1.17731 D68 -0.02437 0.00035 0.00000 0.01711 0.01706 -0.00730 D69 3.11265 -0.00019 0.00000 0.01379 0.01377 3.12641 D70 -0.00171 0.00028 0.00000 0.01928 0.01928 0.01757 D71 -3.14150 0.00017 0.00000 0.03194 0.03195 -3.10954 D72 0.00345 0.00037 0.00000 -0.01427 -0.01433 -0.01088 D73 1.82568 0.00080 0.00000 0.04289 0.04302 1.86870 D74 -1.77452 -0.00094 0.00000 0.01326 0.01319 -1.76133 D75 -1.86388 0.00057 0.00000 0.00082 0.00084 -1.86303 D76 -0.04165 0.00099 0.00000 0.05797 0.05819 0.01654 D77 2.64134 -0.00075 0.00000 0.02835 0.02837 2.66970 D78 1.81794 -0.00037 0.00000 -0.02457 -0.02471 1.79324 D79 -2.64301 0.00006 0.00000 0.03258 0.03264 -2.61037 D80 0.03997 -0.00169 0.00000 0.00295 0.00281 0.04279 D81 -1.93060 -0.00110 0.00000 -0.04101 -0.04093 -1.97154 D82 1.21676 -0.00042 0.00000 -0.03681 -0.03676 1.18000 D83 0.04213 -0.00089 0.00000 -0.04844 -0.04837 -0.00624 D84 -3.09369 -0.00021 0.00000 -0.04424 -0.04420 -3.13789 D85 2.67790 0.00000 0.00000 -0.01685 -0.01695 2.66095 D86 -0.45792 0.00068 0.00000 -0.01265 -0.01277 -0.47069 D87 1.95198 0.00010 0.00000 -0.02413 -0.02362 1.92837 D88 -1.19189 0.00025 0.00000 -0.04015 -0.03969 -1.23158 D89 0.02839 -0.00085 0.00000 -0.05000 -0.05001 -0.02163 D90 -3.11549 -0.00070 0.00000 -0.06602 -0.06608 3.10161 D91 -2.67509 -0.00025 0.00000 -0.03663 -0.03697 -2.71206 D92 0.46422 -0.00010 0.00000 -0.05265 -0.05304 0.41118 Item Value Threshold Converged? Maximum Force 0.008832 0.000450 NO RMS Force 0.001367 0.000300 NO Maximum Displacement 0.180795 0.001800 NO RMS Displacement 0.024234 0.001200 NO Predicted change in Energy=-9.549380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336578 -0.965291 1.044422 2 6 0 -0.211125 -0.504763 -0.271127 3 6 0 -1.243080 0.273745 -0.799372 4 6 0 -2.653259 0.001397 -0.396368 5 6 0 -2.792880 -0.453117 1.050804 6 6 0 -1.485534 -0.603871 1.754095 7 8 0 1.188247 1.949842 1.436533 8 6 0 -0.979125 1.958908 0.502543 9 6 0 -1.090989 1.516175 1.832692 10 6 0 0.466336 2.226042 0.258477 11 8 0 1.118696 2.621321 -0.694609 12 6 0 0.270712 1.528722 2.422653 13 8 0 0.736442 1.281611 3.523279 14 1 0 -1.737344 2.501219 -0.067135 15 1 0 -1.965892 1.617220 2.477730 16 1 0 -3.284610 0.911898 -0.574784 17 1 0 -3.051628 -0.802958 -1.076352 18 1 0 -3.450047 0.268219 1.607498 19 1 0 -3.316880 -1.448379 1.086701 20 1 0 -1.097747 0.811655 -1.750848 21 1 0 0.741767 -0.614483 -0.811021 22 1 0 0.511080 -1.450058 1.551677 23 1 0 -1.542592 -0.815240 2.834863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399461 0.000000 3 C 2.399277 1.396441 0.000000 4 C 2.894369 2.497179 1.491707 0.000000 5 C 2.509140 2.900970 2.520588 1.523281 0.000000 6 C 1.397984 2.394882 2.710938 2.520798 1.492146 7 O 3.313133 3.301429 3.704042 4.681147 4.666088 8 C 3.042604 2.694080 2.145794 2.728117 3.067274 9 C 2.710753 3.047032 2.914537 3.115117 2.717700 10 C 3.383340 2.862993 2.802251 3.887125 4.292804 11 O 4.243329 3.423473 3.331677 4.602238 5.272482 12 C 2.913490 3.409352 3.774650 4.339264 3.898109 13 O 3.513499 4.299597 4.860002 5.337852 4.645270 14 H 3.900564 3.377408 2.396270 2.682612 3.330473 15 H 3.373188 3.890788 3.614800 3.368055 2.646946 16 H 3.851825 3.397859 2.150703 1.122252 2.178899 17 H 3.448989 2.967451 2.122935 1.126083 2.171205 18 H 3.395922 3.823264 3.265541 2.172912 1.123433 19 H 3.019497 3.518497 3.289929 2.177553 1.125349 20 H 3.398595 2.169938 1.102622 2.216022 3.510325 21 H 2.174526 1.100695 2.174558 3.475262 3.998270 22 H 1.100378 2.176643 3.402353 3.989316 3.487251 23 H 2.163947 3.393578 3.805688 3.513024 2.208443 6 7 8 9 10 6 C 0.000000 7 O 3.710984 0.000000 8 C 2.896665 2.360068 0.000000 9 C 2.157878 2.353705 1.406351 0.000000 10 C 3.749010 1.408992 1.490062 2.325365 0.000000 11 O 4.814564 2.235506 2.504559 3.534304 1.220734 12 C 2.842415 1.411257 2.331089 1.484063 2.282144 13 O 3.409140 2.237224 3.539315 2.500522 3.409376 14 H 3.608583 3.335284 1.092488 2.235493 2.244538 15 H 2.384877 3.338162 2.234239 1.091668 3.348355 16 H 3.310273 5.012901 2.751750 3.312562 4.060898 17 H 3.240944 5.645267 3.796852 4.205356 4.830391 18 H 2.154378 4.936685 3.191365 2.678294 4.581592 19 H 2.124250 5.653889 4.173242 3.781491 5.338544 20 H 3.799831 4.084193 2.531409 3.652144 2.912771 21 H 3.397175 3.438984 3.362925 3.858486 3.047667 22 H 2.177951 3.468593 3.865545 3.382918 3.897188 23 H 1.102721 4.130193 3.667848 2.577555 4.463514 11 12 13 14 15 11 O 0.000000 12 C 3.410304 0.000000 13 O 4.442018 1.220388 0.000000 14 H 2.926621 3.343215 4.527487 0.000000 15 H 4.537250 2.239033 2.916920 2.703706 0.000000 16 H 4.724996 4.690993 5.753232 2.275452 3.399167 17 H 5.409530 5.358891 6.312806 3.696410 4.434815 18 H 5.631181 4.012156 4.714220 3.274758 2.186280 19 H 6.277727 4.849610 5.460694 4.407448 3.627399 20 H 3.050107 4.450279 5.603707 2.469535 4.391296 21 H 3.259763 3.907924 4.730894 4.050550 4.809137 22 H 4.689470 3.112797 3.376391 4.825821 4.049834 23 H 5.599070 2.992014 3.172491 4.411170 2.494712 16 17 18 19 20 16 H 0.000000 17 H 1.801828 0.000000 18 H 2.281239 2.917055 0.000000 19 H 2.886604 2.272823 1.798797 0.000000 20 H 2.485064 2.622894 4.136076 4.252528 0.000000 21 H 4.312465 3.807331 4.919319 4.557340 2.510170 22 H 4.950549 4.474166 4.318115 3.856097 4.313970 23 H 4.200396 4.192248 2.513701 2.570026 4.886043 21 22 23 21 H 0.000000 22 H 2.516693 0.000000 23 H 4.307096 2.503423 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 -0.835508 0.689229 1.455157 2 6 0 -0.848433 -0.709863 1.425765 3 6 0 -1.316948 -1.341721 0.271946 4 6 0 -2.423080 -0.719993 -0.512349 5 6 0 -2.379253 0.802640 -0.519627 6 6 0 -1.281447 1.368600 0.317637 7 8 0 2.150394 -0.039953 0.218417 8 6 0 0.254853 -0.683036 -1.031898 9 6 0 0.292750 0.722624 -1.009411 10 6 0 1.430346 -1.157382 -0.248638 11 8 0 1.880034 -2.252568 0.048921 12 6 0 1.495376 1.123810 -0.237930 13 8 0 2.017472 2.187320 0.054833 14 1 0 -0.159378 -1.308710 -1.825923 15 1 0 -0.119674 1.394018 -1.764976 16 1 0 -2.410969 -1.108844 -1.565011 17 1 0 -3.395233 -1.059484 -0.056578 18 1 0 -2.286249 1.168948 -1.577583 19 1 0 -3.352219 1.211769 -0.129293 20 1 0 -1.163992 -2.424997 0.134499 21 1 0 -0.352086 -1.288117 2.219988 22 1 0 -0.337936 1.227923 2.275561 23 1 0 -1.137398 2.459654 0.248043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574815 0.8597153 0.6517943 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 468.7581800904 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) = -0.512284455223E-01 A.U. after 15 cycles Convg = 0.6695D-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 -0.003855876 0.003523051 -0.004166824 2 6 -0.000397279 -0.001350623 0.003815671 3 6 0.000517335 0.001115088 0.002870514 4 6 0.000807802 -0.000496035 -0.000298879 5 6 0.001271510 0.000946702 -0.000171664 6 6 0.002189015 -0.001125768 -0.000681816 7 8 0.000469813 -0.000156527 0.000667125 8 6 0.001907207 0.000710350 -0.005472601 9 6 -0.005116831 -0.004867624 0.003949029 10 6 0.000971901 0.000884126 0.001021861 11 8 -0.000074524 -0.000090546 0.000172707 12 6 0.003620167 0.000717282 -0.001563452 13 8 0.000239619 -0.000296451 -0.000236120 14 1 -0.001176685 -0.000129559 0.000182702 15 1 -0.001236307 0.001502206 0.000594138 16 1 -0.000102295 -0.000006841 0.000151750 17 1 0.000130241 0.000100482 0.000033298 18 1 0.000215808 -0.000598122 0.000474757 19 1 0.000326997 -0.000188761 -0.000879474 20 1 -0.000189937 -0.001219315 -0.000458746 21 1 -0.000206983 -0.000180890 0.000056268 22 1 -0.000417777 0.000006870 -0.000278886 23 1 0.000107079 0.001200905 0.000218642 ------------------------------------------------------------------- Cartesian Forces: Max 0.005472601 RMS 0.001748982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004457184 RMS 0.000731994 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 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 --- -0.04248 0.00122 0.00607 0.00740 0.00859 Eigenvalues --- 0.01032 0.01185 0.01377 0.01462 0.01827 Eigenvalues --- 0.02044 0.02249 0.02573 0.02710 0.02873 Eigenvalues --- 0.03068 0.03351 0.03559 0.03651 0.04008 Eigenvalues --- 0.04169 0.04450 0.04503 0.04893 0.05079 Eigenvalues --- 0.05579 0.06972 0.07657 0.07914 0.08476 Eigenvalues --- 0.10134 0.10682 0.11076 0.11419 0.11953 Eigenvalues --- 0.13216 0.14584 0.15654 0.16294 0.22137 Eigenvalues --- 0.26391 0.32706 0.33186 0.35402 0.35965 Eigenvalues --- 0.37427 0.37953 0.39967 0.40137 0.40427 Eigenvalues --- 0.40843 0.40941 0.41536 0.41785 0.43956 Eigenvalues --- 0.46050 0.47048 0.48068 0.53744 0.64807 Eigenvalues --- 0.72223 1.19666 1.20766 Eigenvectors required to have negative eigenvalues: R8 R16 D17 R3 D23 1 -0.57915 -0.35636 -0.18225 0.18123 0.15714 D50 D20 D7 D85 D25 1 -0.15336 -0.15142 0.14363 -0.13448 0.13210 RFO step: Lambda0=5.187748992D-05 Lambda=-6.52608242D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02613040 RMS(Int)= 0.00047499 Iteration 2 RMS(Cart)= 0.00054474 RMS(Int)= 0.00012834 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64460 -0.00446 0.00000 -0.00880 -0.00872 2.63588 R2 2.64181 -0.00259 0.00000 -0.00758 -0.00754 2.63426 R3 6.37440 -0.00072 0.00000 -0.00913 -0.00914 6.36526 R4 2.07941 -0.00045 0.00000 0.00046 0.00046 2.07987 R5 2.63889 -0.00145 0.00000 -0.00782 -0.00775 2.63114 R6 2.08001 -0.00019 0.00000 -0.00018 -0.00018 2.07983 R7 2.81892 -0.00123 0.00000 -0.00440 -0.00449 2.81442 R8 4.05496 -0.00083 0.00000 0.06293 0.06294 4.11791 R9 2.08365 -0.00022 0.00000 -0.00133 -0.00133 2.08232 R10 2.87858 -0.00062 0.00000 -0.00064 -0.00076 2.87783 R11 2.12075 0.00003 0.00000 0.00032 0.00032 2.12107 R12 2.12799 -0.00014 0.00000 -0.00002 -0.00002 2.12797 R13 2.81975 -0.00131 0.00000 -0.00105 -0.00104 2.81870 R14 2.12298 -0.00028 0.00000 -0.00233 -0.00233 2.12065 R15 2.12660 -0.00001 0.00000 0.00107 0.00107 2.12767 R16 4.07780 -0.00142 0.00000 -0.02332 -0.02341 4.05439 R17 4.50676 0.00046 0.00000 -0.00857 -0.00852 4.49825 R18 2.08384 -0.00002 0.00000 -0.00025 -0.00025 2.08359 R19 2.66261 0.00026 0.00000 0.00097 0.00101 2.66362 R20 2.66689 -0.00052 0.00000 -0.00799 -0.00793 2.65896 R21 2.65762 0.00315 0.00000 0.00764 0.00761 2.66522 R22 2.81581 0.00128 0.00000 -0.00260 -0.00264 2.81317 R23 2.06450 0.00066 0.00000 0.00078 0.00078 2.06529 R24 2.80447 0.00308 0.00000 0.01575 0.01574 2.82022 R25 2.06295 0.00137 0.00000 -0.00020 -0.00017 2.06278 R26 2.30685 -0.00020 0.00000 -0.00039 -0.00039 2.30646 R27 2.30620 -0.00006 0.00000 0.00036 0.00036 2.30656 A1 2.05534 0.00156 0.00000 0.00883 0.00870 2.06403 A2 1.76277 0.00106 0.00000 0.00862 0.00849 1.77126 A3 2.10512 -0.00089 0.00000 -0.00443 -0.00434 2.10078 A4 2.10946 -0.00065 0.00000 -0.00387 -0.00382 2.10564 A5 2.11004 -0.00003 0.00000 -0.00102 -0.00097 2.10907 A6 2.06327 0.00023 0.00000 0.00088 0.00067 2.06394 A7 2.10122 -0.00013 0.00000 -0.00043 -0.00033 2.10089 A8 2.10573 -0.00007 0.00000 0.00085 0.00093 2.10666 A9 2.08819 -0.00061 0.00000 0.00859 0.00824 2.09643 A10 1.68847 0.00018 0.00000 -0.01047 -0.01036 1.67811 A11 2.09554 0.00025 0.00000 -0.00184 -0.00176 2.09378 A12 1.66670 0.00054 0.00000 -0.01568 -0.01570 1.65100 A13 2.03398 0.00009 0.00000 -0.00233 -0.00214 2.03184 A14 1.69534 -0.00004 0.00000 0.01479 0.01480 1.71014 A15 1.97990 -0.00038 0.00000 0.00342 0.00262 1.98252 A16 1.91851 0.00025 0.00000 0.00215 0.00243 1.92095 A17 1.87728 0.00002 0.00000 -0.00185 -0.00165 1.87563 A18 1.91936 0.00030 0.00000 -0.00018 0.00002 1.91938 A19 1.90511 -0.00015 0.00000 -0.00324 -0.00297 1.90214 A20 1.85928 -0.00003 0.00000 -0.00064 -0.00076 1.85852 A21 1.97972 0.00018 0.00000 0.00211 0.00139 1.98110 A22 1.91007 0.00057 0.00000 0.00953 0.00977 1.91984 A23 1.91439 -0.00067 0.00000 -0.01305 -0.01287 1.90151 A24 1.92179 -0.00040 0.00000 0.00018 0.00031 1.92210 A25 1.87924 0.00017 0.00000 -0.00452 -0.00433 1.87491 A26 1.85425 0.00014 0.00000 0.00560 0.00553 1.85978 A27 2.10242 -0.00114 0.00000 -0.01269 -0.01288 2.08954 A28 1.69332 0.00023 0.00000 0.00091 0.00103 1.69435 A29 2.08347 0.00068 0.00000 0.00807 0.00812 2.09158 A30 1.64898 0.00029 0.00000 0.01452 0.01449 1.66347 A31 1.44289 -0.00007 0.00000 0.00711 0.00721 1.45010 A32 2.02192 0.00044 0.00000 0.00607 0.00624 2.02816 A33 1.73360 -0.00053 0.00000 -0.01953 -0.01954 1.71406 A34 1.44114 -0.00034 0.00000 -0.01165 -0.01163 1.42951 A35 1.88558 0.00015 0.00000 -0.00161 -0.00160 1.88398 A36 1.89319 -0.00085 0.00000 -0.01886 -0.01900 1.87419 A37 1.73224 0.00089 0.00000 0.01867 0.01870 1.75094 A38 1.55888 0.00026 0.00000 -0.00988 -0.01022 1.54867 A39 1.86348 -0.00042 0.00000 0.00427 0.00435 1.86783 A40 2.20714 -0.00015 0.00000 -0.01280 -0.01313 2.19402 A41 2.09307 0.00048 0.00000 0.01593 0.01605 2.10912 A42 1.86438 -0.00034 0.00000 0.01546 0.01531 1.87969 A43 1.76252 0.00028 0.00000 -0.01646 -0.01624 1.74628 A44 1.87585 -0.00122 0.00000 -0.01158 -0.01157 1.86428 A45 2.20616 -0.00028 0.00000 -0.00485 -0.00483 2.20132 A46 2.09403 0.00132 0.00000 0.01368 0.01362 2.10765 A47 1.90174 0.00079 0.00000 0.00249 0.00239 1.90413 A48 2.02913 -0.00044 0.00000 -0.00265 -0.00262 2.02651 A49 2.35229 -0.00035 0.00000 0.00022 0.00026 2.35255 A50 1.89789 0.00070 0.00000 0.00658 0.00654 1.90443 A51 2.02917 -0.00062 0.00000 0.00034 0.00036 2.02953 A52 2.35600 -0.00008 0.00000 -0.00692 -0.00690 2.34910 A53 1.44966 -0.00074 0.00000 0.00818 0.00824 1.45790 A54 5.05968 0.00041 0.00000 0.02095 0.02083 5.08051 D1 -0.01126 -0.00002 0.00000 0.01102 0.01106 -0.00019 D2 2.95912 0.00014 0.00000 0.01958 0.01965 2.97877 D3 -0.60135 0.00015 0.00000 0.01157 0.01159 -0.58976 D4 2.36903 0.00031 0.00000 0.02014 0.02017 2.38920 D5 -2.98004 -0.00014 0.00000 0.00793 0.00794 -2.97211 D6 -0.00967 0.00002 0.00000 0.01649 0.01652 0.00686 D7 0.58978 0.00008 0.00000 0.00165 0.00154 0.59132 D8 -1.14547 -0.00015 0.00000 -0.01325 -0.01324 -1.15870 D9 -2.97588 0.00014 0.00000 0.00702 0.00701 -2.96887 D10 -2.72507 0.00017 0.00000 0.00470 0.00463 -2.72044 D11 1.82287 -0.00006 0.00000 -0.01019 -0.01015 1.81272 D12 -0.00755 0.00023 0.00000 0.01007 0.01010 0.00255 D13 0.01402 -0.00004 0.00000 -0.02898 -0.02902 -0.01499 D14 -1.86588 0.00112 0.00000 -0.01738 -0.01739 -1.88327 D15 2.20380 -0.00050 0.00000 -0.02725 -0.02727 2.17653 D16 0.32390 0.00066 0.00000 -0.01565 -0.01564 0.30826 D17 -0.59865 -0.00026 0.00000 0.01636 0.01652 -0.58213 D18 1.15132 0.00034 0.00000 -0.00639 -0.00638 1.14494 D19 2.93674 0.00047 0.00000 0.00417 0.00426 2.94099 D20 2.71462 -0.00042 0.00000 0.00790 0.00803 2.72265 D21 -1.81859 0.00019 0.00000 -0.01484 -0.01487 -1.83346 D22 -0.03318 0.00032 0.00000 -0.00429 -0.00423 -0.03741 D23 0.60744 -0.00016 0.00000 -0.06130 -0.06129 0.54615 D24 2.76434 0.00015 0.00000 -0.05742 -0.05750 2.70683 D25 -1.50124 0.00025 0.00000 -0.05808 -0.05805 -1.55928 D26 -1.15498 -0.00057 0.00000 -0.04146 -0.04135 -1.19633 D27 1.00192 -0.00026 0.00000 -0.03758 -0.03756 0.96436 D28 3.01953 -0.00016 0.00000 -0.03824 -0.03811 2.98142 D29 -2.91443 -0.00083 0.00000 -0.04953 -0.04947 -2.96390 D30 -0.75753 -0.00052 0.00000 -0.04565 -0.04569 -0.80322 D31 1.26008 -0.00041 0.00000 -0.04631 -0.04623 1.21385 D32 -0.99649 0.00033 0.00000 -0.01933 -0.01919 -1.01568 D33 0.94537 -0.00001 0.00000 -0.01251 -0.01258 0.93279 D34 3.04383 0.00060 0.00000 0.00340 0.00335 3.04719 D35 1.11151 -0.00015 0.00000 -0.01550 -0.01544 1.09607 D36 3.05337 -0.00049 0.00000 -0.00869 -0.00884 3.04453 D37 -1.13135 0.00012 0.00000 0.00722 0.00710 -1.12425 D38 -3.11791 0.00004 0.00000 -0.01832 -0.01821 -3.13611 D39 -1.17605 -0.00030 0.00000 -0.01150 -0.01160 -1.18765 D40 0.92241 0.00031 0.00000 0.00441 0.00434 0.92675 D41 -0.05291 0.00014 0.00000 0.07217 0.07223 0.01932 D42 2.10063 0.00017 0.00000 0.08106 0.08106 2.18169 D43 -2.15476 0.00028 0.00000 0.08584 0.08590 -2.06886 D44 -2.20934 -0.00014 0.00000 0.06702 0.06713 -2.14221 D45 -0.05580 -0.00010 0.00000 0.07591 0.07596 0.02016 D46 1.97200 0.00001 0.00000 0.08069 0.08080 2.05280 D47 2.04001 -0.00018 0.00000 0.06978 0.06976 2.10976 D48 -2.08964 -0.00015 0.00000 0.07867 0.07859 -2.01105 D49 -0.06184 -0.00004 0.00000 0.08344 0.08342 0.02158 D50 -0.53093 0.00020 0.00000 -0.04484 -0.04477 -0.57570 D51 1.22929 0.00043 0.00000 -0.03730 -0.03735 1.19194 D52 1.65833 0.00059 0.00000 -0.03977 -0.03981 1.61852 D53 3.02047 0.00007 0.00000 -0.05070 -0.05070 2.96977 D54 -2.67803 -0.00036 0.00000 -0.05894 -0.05880 -2.73684 D55 -0.91781 -0.00014 0.00000 -0.05139 -0.05138 -0.96920 D56 -0.48877 0.00003 0.00000 -0.05387 -0.05385 -0.54262 D57 0.87336 -0.00050 0.00000 -0.06480 -0.06473 0.80863 D58 1.59070 -0.00041 0.00000 -0.06317 -0.06312 1.52757 D59 -2.93227 -0.00018 0.00000 -0.05563 -0.05571 -2.98797 D60 -2.50323 -0.00002 0.00000 -0.05810 -0.05817 -2.56140 D61 -1.14109 -0.00054 0.00000 -0.06903 -0.06906 -1.21015 D62 1.01719 -0.00141 0.00000 -0.02375 -0.02389 0.99330 D63 -0.94157 -0.00007 0.00000 -0.00953 -0.00953 -0.95110 D64 -1.10277 -0.00034 0.00000 -0.01374 -0.01374 -1.11651 D65 -3.06153 0.00100 0.00000 0.00049 0.00062 -3.06092 D66 3.13608 -0.00077 0.00000 -0.01988 -0.01987 3.11621 D67 1.17731 0.00057 0.00000 -0.00565 -0.00551 1.17181 D68 -0.00730 -0.00007 0.00000 -0.00246 -0.00246 -0.00976 D69 3.12641 0.00023 0.00000 0.00424 0.00428 3.13070 D70 0.01757 -0.00014 0.00000 -0.00239 -0.00241 0.01516 D71 -3.10954 -0.00008 0.00000 -0.00234 -0.00232 -3.11186 D72 -0.01088 0.00045 0.00000 0.02410 0.02398 0.01311 D73 1.86870 0.00011 0.00000 0.00729 0.00721 1.87591 D74 -1.76133 0.00005 0.00000 0.00514 0.00507 -1.75626 D75 -1.86303 -0.00002 0.00000 0.00886 0.00885 -1.85418 D76 0.01654 -0.00036 0.00000 -0.00795 -0.00792 0.00862 D77 2.66970 -0.00042 0.00000 -0.01010 -0.01006 2.65964 D78 1.79324 0.00001 0.00000 -0.01168 -0.01158 1.78165 D79 -2.61037 -0.00034 0.00000 -0.02849 -0.02835 -2.63873 D80 0.04279 -0.00040 0.00000 -0.03063 -0.03050 0.01229 D81 -1.97154 0.00096 0.00000 0.01841 0.01849 -1.95304 D82 1.18000 0.00059 0.00000 0.00996 0.00998 1.18999 D83 -0.00624 0.00026 0.00000 0.00655 0.00658 0.00034 D84 -3.13789 -0.00011 0.00000 -0.00189 -0.00192 -3.13981 D85 2.66095 0.00004 0.00000 0.01564 0.01574 2.67670 D86 -0.47069 -0.00034 0.00000 0.00719 0.00723 -0.46346 D87 1.92837 -0.00035 0.00000 0.01297 0.01307 1.94144 D88 -1.23158 -0.00043 0.00000 0.01303 0.01308 -1.21850 D89 -0.02163 0.00032 0.00000 0.00668 0.00666 -0.01496 D90 3.10161 0.00024 0.00000 0.00674 0.00668 3.10829 D91 -2.71206 0.00085 0.00000 0.01419 0.01427 -2.69779 D92 0.41118 0.00076 0.00000 0.01425 0.01428 0.42546 Item Value Threshold Converged? Maximum Force 0.004457 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.121855 0.001800 NO RMS Displacement 0.026091 0.001200 NO Predicted change in Energy=-3.437888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338582 -0.947756 1.046373 2 6 0 -0.221560 -0.515502 -0.274635 3 6 0 -1.252131 0.252034 -0.810753 4 6 0 -2.659663 0.014555 -0.385831 5 6 0 -2.788589 -0.471029 1.051789 6 6 0 -1.480952 -0.588182 1.759753 7 8 0 1.194404 1.947679 1.451227 8 6 0 -0.964009 1.973520 0.493839 9 6 0 -1.099732 1.522218 1.823150 10 6 0 0.483518 2.238926 0.269454 11 8 0 1.148816 2.636277 -0.673505 12 6 0 0.267768 1.522118 2.420799 13 8 0 0.721223 1.258968 3.523043 14 1 0 -1.726795 2.505584 -0.080184 15 1 0 -1.984309 1.632634 2.453130 16 1 0 -3.268344 0.946229 -0.531845 17 1 0 -3.094325 -0.762444 -1.075309 18 1 0 -3.478639 0.203736 1.624374 19 1 0 -3.264567 -1.491383 1.051748 20 1 0 -1.111298 0.765747 -1.775370 21 1 0 0.725051 -0.645416 -0.820870 22 1 0 0.516719 -1.416722 1.556169 23 1 0 -1.530035 -0.771979 2.845805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394847 0.000000 3 C 2.392275 1.392339 0.000000 4 C 2.892172 2.497533 1.489329 0.000000 5 C 2.495962 2.889812 2.520433 1.522880 0.000000 6 C 1.393992 2.393760 2.714005 2.521147 1.491594 7 O 3.301136 3.324277 3.738622 4.686745 4.676957 8 C 3.038141 2.708692 2.179103 2.736166 3.101002 9 C 2.698796 3.053554 2.928146 3.096131 2.724017 10 C 3.381477 2.894829 2.850800 3.905996 4.320021 11 O 4.244482 3.459876 3.386443 4.632569 5.304257 12 C 2.890845 3.414191 3.790268 4.326635 3.897196 13 O 3.482343 4.296504 4.867220 5.315849 4.628041 14 H 3.888678 3.380903 2.416097 2.677477 3.356931 15 H 3.368351 3.893902 3.618711 3.336762 2.652549 16 H 3.829027 3.389056 2.150537 1.122421 2.178687 17 H 3.482814 2.992464 2.119631 1.126073 2.168627 18 H 3.394109 3.838242 3.299926 2.178861 1.122199 19 H 2.976062 3.459990 3.249356 2.168039 1.125913 20 H 3.390488 2.164587 1.101917 2.211909 3.512228 21 H 2.170096 1.100601 2.171351 3.475789 3.985338 22 H 1.100619 2.170046 3.393507 3.988649 3.474737 23 H 2.165274 3.393381 3.807393 3.512572 2.212018 6 7 8 9 10 6 C 0.000000 7 O 3.699096 0.000000 8 C 2.903805 2.361357 0.000000 9 C 2.145492 2.362711 1.410376 0.000000 10 C 3.751356 1.409529 1.488665 2.331163 0.000000 11 O 4.820121 2.233995 2.503192 3.539828 1.220526 12 C 2.819285 1.407063 2.331139 1.492394 2.277860 13 O 3.372051 2.233975 3.539303 2.504957 3.406268 14 H 3.607935 3.345128 1.092903 2.232241 2.253627 15 H 2.380370 3.347727 2.235181 1.091578 3.350552 16 H 3.286428 4.985137 2.723474 3.252790 4.048408 17 H 3.266638 5.667570 3.806044 4.195134 4.859791 18 H 2.153188 4.990857 3.276218 2.727106 4.655802 19 H 2.120926 5.645278 4.196354 3.789903 5.345590 20 H 3.803533 4.138134 2.574824 3.677190 2.982448 21 H 3.395488 3.479492 3.382338 3.875476 3.092988 22 H 2.172237 3.433579 3.849005 3.364752 3.875628 23 H 1.102587 4.094381 3.659220 2.548396 4.444944 11 12 13 14 15 11 O 0.000000 12 C 3.404749 0.000000 13 O 4.437436 1.220578 0.000000 14 H 2.939090 3.346700 4.531014 0.000000 15 H 4.538680 2.255019 2.933299 2.691846 0.000000 16 H 4.731557 4.642611 5.697066 2.238740 3.321140 17 H 5.451330 5.361499 6.307881 3.679730 4.406633 18 H 5.710591 4.050678 4.728351 3.357525 2.227467 19 H 6.284269 4.840753 5.436750 4.429645 3.655464 20 H 3.133864 4.481267 5.628018 2.505898 4.403845 21 H 3.312221 3.926287 4.743024 4.060661 4.821744 22 H 4.668811 3.073490 3.327120 4.805777 4.044533 23 H 5.583726 2.945438 3.106696 4.398016 2.478451 16 17 18 19 20 16 H 0.000000 17 H 1.801443 0.000000 18 H 2.290152 2.893007 0.000000 19 H 2.906842 2.254930 1.801987 0.000000 20 H 2.496352 2.599586 4.180720 4.209965 0.000000 21 H 4.308604 3.829630 4.936728 4.487696 2.504921 22 H 4.926463 4.515795 4.312009 3.815513 4.302646 23 H 4.169229 4.221639 2.498194 2.597072 4.888271 21 22 23 21 H 0.000000 22 H 2.507714 0.000000 23 H 4.306499 2.503608 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 -0.831162 0.679041 1.440832 2 6 0 -0.861290 -0.715418 1.427579 3 6 0 -1.334742 -1.353636 0.284281 4 6 0 -2.415717 -0.728296 -0.527225 5 6 0 -2.393115 0.794217 -0.502585 6 6 0 -1.276426 1.359632 0.308688 7 8 0 2.156007 -0.016537 0.219978 8 6 0 0.273318 -0.697798 -1.031968 9 6 0 0.280412 0.712493 -1.018189 10 6 0 1.457869 -1.147132 -0.250266 11 8 0 1.927421 -2.232442 0.051907 12 6 0 1.480342 1.130569 -0.235490 13 8 0 1.978598 2.204690 0.060848 14 1 0 -0.148743 -1.325889 -1.820514 15 1 0 -0.142010 1.365701 -1.783972 16 1 0 -2.363269 -1.095403 -1.586617 17 1 0 -3.399612 -1.086806 -0.113146 18 1 0 -2.350537 1.194423 -1.550131 19 1 0 -3.356930 1.166986 -0.055615 20 1 0 -1.197538 -2.440322 0.163823 21 1 0 -0.379935 -1.290107 2.233402 22 1 0 -0.320182 1.216811 2.253891 23 1 0 -1.114391 2.446883 0.223076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592105 0.8566079 0.6501015 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 468.5588120693 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) = -0.514145849315E-01 A.U. after 14 cycles Convg = 0.9977D-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 0.000115374 -0.001012704 0.001962312 2 6 0.000435175 0.000042563 -0.001905314 3 6 0.000513149 0.001938028 0.000748484 4 6 -0.000287262 0.000109523 0.000074540 5 6 0.000534603 -0.000155249 0.000098683 6 6 -0.000603509 -0.000693569 0.000061353 7 8 -0.000169570 0.000255905 -0.000458251 8 6 -0.000592265 -0.000581360 0.001440938 9 6 0.002959346 -0.000338215 -0.001877772 10 6 -0.000547509 -0.000573512 -0.000716707 11 8 0.000011556 0.000379709 -0.000059928 12 6 -0.002197386 0.000284703 0.000512317 13 8 0.000019118 -0.000424560 0.000024351 14 1 0.000512255 -0.000494897 -0.000625347 15 1 -0.000443791 0.001020586 0.000884674 16 1 -0.000041114 0.000021008 -0.000023404 17 1 -0.000078789 0.000047368 -0.000180507 18 1 -0.000013121 -0.000021896 -0.000014151 19 1 -0.000151973 -0.000061893 0.000242684 20 1 -0.000179235 -0.000003129 -0.000243247 21 1 0.000184290 0.000207100 0.000010813 22 1 0.000052635 -0.000157755 0.000022915 23 1 -0.000031977 0.000212248 0.000020563 ------------------------------------------------------------------- Cartesian Forces: Max 0.002959346 RMS 0.000761035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001996075 RMS 0.000309082 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 28 29 31 32 35 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 --- -0.04146 0.00004 0.00724 0.00809 0.00858 Eigenvalues --- 0.01064 0.01276 0.01376 0.01463 0.01822 Eigenvalues --- 0.02047 0.02245 0.02578 0.02681 0.02883 Eigenvalues --- 0.03066 0.03356 0.03567 0.03697 0.04008 Eigenvalues --- 0.04171 0.04457 0.04511 0.04904 0.05090 Eigenvalues --- 0.05577 0.06949 0.07677 0.07914 0.08479 Eigenvalues --- 0.10135 0.10683 0.11124 0.11451 0.11980 Eigenvalues --- 0.13258 0.14617 0.15654 0.16316 0.22130 Eigenvalues --- 0.26400 0.32710 0.33203 0.35448 0.35951 Eigenvalues --- 0.37434 0.37988 0.39967 0.40136 0.40419 Eigenvalues --- 0.40841 0.40944 0.41540 0.41790 0.43973 Eigenvalues --- 0.46057 0.47036 0.48117 0.53764 0.64751 Eigenvalues --- 0.72284 1.19666 1.20768 Eigenvectors required to have negative eigenvalues: R8 R16 D17 D50 R3 1 -0.56970 -0.36617 -0.18450 -0.15800 0.15757 D20 D23 D7 D85 D58 1 -0.15476 0.15164 0.14043 -0.13582 -0.13502 RFO step: Lambda0=6.827270661D-06 Lambda=-3.00008651D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04390309 RMS(Int)= 0.00145952 Iteration 2 RMS(Cart)= 0.00171271 RMS(Int)= 0.00034332 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00034331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63588 0.00200 0.00000 0.01694 0.01673 2.65261 R2 2.63426 0.00009 0.00000 -0.00567 -0.00569 2.62858 R3 6.36526 0.00034 0.00000 -0.01582 -0.01587 6.34939 R4 2.07987 0.00012 0.00000 -0.00011 -0.00011 2.07976 R5 2.63114 0.00055 0.00000 -0.00068 -0.00084 2.63030 R6 2.07983 0.00013 0.00000 0.00011 0.00011 2.07994 R7 2.81442 0.00035 0.00000 0.00573 0.00589 2.82031 R8 4.11791 -0.00124 0.00000 -0.03903 -0.03914 4.07876 R9 2.08232 0.00019 0.00000 0.00184 0.00184 2.08416 R10 2.87783 0.00032 0.00000 0.00016 0.00064 2.87846 R11 2.12107 0.00004 0.00000 0.00139 0.00139 2.12245 R12 2.12797 0.00011 0.00000 -0.00096 -0.00096 2.12701 R13 2.81870 -0.00028 0.00000 -0.00540 -0.00515 2.81356 R14 2.12065 -0.00001 0.00000 -0.00130 -0.00130 2.11935 R15 2.12767 0.00012 0.00000 0.00216 0.00216 2.12983 R16 4.05439 0.00012 0.00000 0.06706 0.06715 4.12155 R17 4.49825 0.00030 0.00000 0.03112 0.03110 4.52934 R18 2.08359 -0.00001 0.00000 -0.00086 -0.00086 2.08273 R19 2.66362 -0.00013 0.00000 -0.00082 -0.00060 2.66303 R20 2.65896 0.00055 0.00000 0.00698 0.00720 2.66617 R21 2.66522 -0.00066 0.00000 -0.01198 -0.01254 2.65269 R22 2.81317 -0.00079 0.00000 0.00231 0.00222 2.81539 R23 2.06529 -0.00027 0.00000 -0.00201 -0.00201 2.06328 R24 2.82022 -0.00182 0.00000 -0.01452 -0.01460 2.80562 R25 2.06278 0.00061 0.00000 0.01117 0.01109 2.07387 R26 2.30646 0.00018 0.00000 0.00004 0.00004 2.30650 R27 2.30656 0.00012 0.00000 0.00025 0.00025 2.30681 A1 2.06403 -0.00028 0.00000 -0.00326 -0.00347 2.06056 A2 1.77126 -0.00026 0.00000 -0.01424 -0.01431 1.75695 A3 2.10078 0.00012 0.00000 -0.00202 -0.00200 2.09878 A4 2.10564 0.00015 0.00000 0.00668 0.00685 2.11249 A5 2.10907 0.00008 0.00000 0.00751 0.00756 2.11663 A6 2.06394 -0.00029 0.00000 0.00275 0.00239 2.06633 A7 2.10089 0.00017 0.00000 -0.00441 -0.00421 2.09667 A8 2.10666 0.00010 0.00000 0.00017 0.00030 2.10695 A9 2.09643 0.00000 0.00000 0.00827 0.00764 2.10407 A10 1.67811 0.00014 0.00000 0.01035 0.01069 1.68879 A11 2.09378 0.00003 0.00000 -0.00155 -0.00168 2.09210 A12 1.65100 -0.00014 0.00000 -0.01292 -0.01323 1.63777 A13 2.03184 -0.00006 0.00000 -0.01030 -0.00957 2.02227 A14 1.71014 0.00005 0.00000 0.01201 0.01191 1.72205 A15 1.98252 0.00003 0.00000 0.00034 -0.00156 1.98096 A16 1.92095 -0.00006 0.00000 -0.00250 -0.00181 1.91913 A17 1.87563 0.00001 0.00000 0.00762 0.00805 1.88368 A18 1.91938 -0.00006 0.00000 -0.00459 -0.00405 1.91533 A19 1.90214 0.00012 0.00000 0.00536 0.00592 1.90805 A20 1.85852 -0.00004 0.00000 -0.00629 -0.00656 1.85196 A21 1.98110 0.00021 0.00000 0.00343 0.00169 1.98280 A22 1.91984 -0.00025 0.00000 0.00045 0.00114 1.92098 A23 1.90151 0.00022 0.00000 0.00105 0.00140 1.90291 A24 1.92210 0.00000 0.00000 0.00415 0.00458 1.92668 A25 1.87491 -0.00016 0.00000 -0.00933 -0.00874 1.86618 A26 1.85978 -0.00002 0.00000 -0.00023 -0.00051 1.85927 A27 2.08954 0.00027 0.00000 -0.00707 -0.00766 2.08188 A28 1.69435 -0.00011 0.00000 -0.02546 -0.02505 1.66930 A29 2.09158 -0.00012 0.00000 0.01143 0.01118 2.10276 A30 1.66347 -0.00024 0.00000 0.01285 0.01228 1.67574 A31 1.45010 -0.00015 0.00000 0.01444 0.01429 1.46439 A32 2.02816 -0.00009 0.00000 0.00360 0.00427 2.03243 A33 1.71406 0.00021 0.00000 -0.00647 -0.00642 1.70764 A34 1.42951 -0.00002 0.00000 -0.00552 -0.00552 1.42400 A35 1.88398 0.00008 0.00000 -0.00005 0.00002 1.88400 A36 1.87419 0.00035 0.00000 -0.00927 -0.00953 1.86466 A37 1.75094 -0.00033 0.00000 0.01148 0.01172 1.76266 A38 1.54867 -0.00026 0.00000 -0.01111 -0.01081 1.53786 A39 1.86783 0.00027 0.00000 -0.00123 -0.00101 1.86682 A40 2.19402 0.00018 0.00000 0.03381 0.03349 2.22751 A41 2.10912 -0.00036 0.00000 -0.02857 -0.02847 2.08065 A42 1.87969 0.00016 0.00000 0.01373 0.01343 1.89312 A43 1.74628 -0.00014 0.00000 -0.00922 -0.00914 1.73714 A44 1.86428 0.00043 0.00000 0.00880 0.00902 1.87330 A45 2.20132 0.00006 0.00000 0.00301 0.00288 2.20420 A46 2.10765 -0.00053 0.00000 -0.00526 -0.00548 2.10217 A47 1.90413 -0.00048 0.00000 -0.00329 -0.00357 1.90056 A48 2.02651 0.00030 0.00000 0.00328 0.00337 2.02989 A49 2.35255 0.00018 0.00000 0.00000 0.00009 2.35264 A50 1.90443 -0.00030 0.00000 -0.00415 -0.00441 1.90002 A51 2.02953 0.00024 0.00000 -0.00124 -0.00116 2.02837 A52 2.34910 0.00006 0.00000 0.00561 0.00569 2.35479 A53 1.45790 -0.00005 0.00000 0.01559 0.01572 1.47363 A54 5.08051 -0.00002 0.00000 -0.00863 -0.00873 5.07178 D1 -0.00019 0.00005 0.00000 0.03395 0.03395 0.03376 D2 2.97877 -0.00008 0.00000 0.02373 0.02383 3.00260 D3 -0.58976 0.00008 0.00000 0.01805 0.01817 -0.57159 D4 2.38920 -0.00005 0.00000 0.00783 0.00805 2.39725 D5 -2.97211 0.00013 0.00000 0.02398 0.02394 -2.94817 D6 0.00686 0.00000 0.00000 0.01376 0.01382 0.02067 D7 0.59132 0.00003 0.00000 -0.00315 -0.00347 0.58785 D8 -1.15870 0.00032 0.00000 -0.00126 -0.00127 -1.15997 D9 -2.96887 0.00017 0.00000 0.01914 0.01913 -2.94974 D10 -2.72044 -0.00005 0.00000 0.00597 0.00572 -2.71472 D11 1.81272 0.00024 0.00000 0.00785 0.00792 1.82064 D12 0.00255 0.00008 0.00000 0.02826 0.02832 0.03088 D13 -0.01499 0.00028 0.00000 -0.01135 -0.01127 -0.02627 D14 -1.88327 -0.00011 0.00000 -0.01875 -0.01886 -1.90213 D15 2.17653 0.00021 0.00000 -0.02417 -0.02398 2.15255 D16 0.30826 -0.00018 0.00000 -0.03157 -0.03157 0.27669 D17 -0.58213 -0.00002 0.00000 0.01033 0.01067 -0.57146 D18 1.14494 -0.00010 0.00000 0.00309 0.00318 1.14812 D19 2.94099 0.00006 0.00000 0.02326 0.02344 2.96443 D20 2.72265 0.00011 0.00000 0.02103 0.02129 2.74394 D21 -1.83346 0.00003 0.00000 0.01378 0.01380 -1.81966 D22 -0.03741 0.00019 0.00000 0.03396 0.03406 -0.00335 D23 0.54615 0.00016 0.00000 -0.08577 -0.08573 0.46042 D24 2.70683 0.00006 0.00000 -0.09347 -0.09357 2.61327 D25 -1.55928 -0.00002 0.00000 -0.09801 -0.09784 -1.65712 D26 -1.19633 0.00007 0.00000 -0.09160 -0.09159 -1.28791 D27 0.96436 -0.00003 0.00000 -0.09930 -0.09942 0.86493 D28 2.98142 -0.00011 0.00000 -0.10384 -0.10369 2.87773 D29 -2.96390 0.00010 0.00000 -0.09657 -0.09653 -3.06043 D30 -0.80322 0.00000 0.00000 -0.10427 -0.10436 -0.90758 D31 1.21385 -0.00008 0.00000 -0.10882 -0.10864 1.10521 D32 -1.01568 -0.00003 0.00000 -0.00829 -0.00851 -1.02419 D33 0.93279 0.00024 0.00000 -0.00791 -0.00796 0.92483 D34 3.04719 -0.00020 0.00000 -0.03829 -0.03828 3.00891 D35 1.09607 -0.00003 0.00000 -0.00047 -0.00143 1.09464 D36 3.04453 0.00024 0.00000 -0.00009 -0.00087 3.04366 D37 -1.12425 -0.00021 0.00000 -0.03048 -0.03119 -1.15544 D38 -3.13611 -0.00011 0.00000 -0.01163 -0.01201 3.13506 D39 -1.18765 0.00016 0.00000 -0.01124 -0.01145 -1.19911 D40 0.92675 -0.00028 0.00000 -0.04163 -0.04177 0.88498 D41 0.01932 -0.00007 0.00000 0.10895 0.10911 0.12843 D42 2.18169 -0.00011 0.00000 0.11725 0.11726 2.29895 D43 -2.06886 -0.00016 0.00000 0.11783 0.11810 -1.95076 D44 -2.14221 0.00003 0.00000 0.11551 0.11571 -2.02650 D45 0.02016 -0.00001 0.00000 0.12381 0.12386 0.14402 D46 2.05280 -0.00006 0.00000 0.12439 0.12470 2.17750 D47 2.10976 0.00004 0.00000 0.12258 0.12250 2.23227 D48 -2.01105 0.00000 0.00000 0.13088 0.13065 -1.88040 D49 0.02158 -0.00004 0.00000 0.13147 0.13149 0.15308 D50 -0.57570 -0.00016 0.00000 -0.07460 -0.07448 -0.65018 D51 1.19194 -0.00037 0.00000 -0.09816 -0.09801 1.09393 D52 1.61852 -0.00019 0.00000 -0.09860 -0.09832 1.52020 D53 2.96977 -0.00028 0.00000 -0.09806 -0.09796 2.87181 D54 -2.73684 0.00002 0.00000 -0.08090 -0.08078 -2.81762 D55 -0.96920 -0.00019 0.00000 -0.10446 -0.10431 -1.07351 D56 -0.54262 -0.00001 0.00000 -0.10490 -0.10462 -0.64724 D57 0.80863 -0.00010 0.00000 -0.10436 -0.10426 0.70437 D58 1.52757 0.00014 0.00000 -0.07760 -0.07769 1.44988 D59 -2.98797 -0.00007 0.00000 -0.10115 -0.10122 -3.08919 D60 -2.56140 0.00011 0.00000 -0.10160 -0.10152 -2.66292 D61 -1.21015 0.00002 0.00000 -0.10105 -0.10116 -1.31131 D62 0.99330 0.00041 0.00000 -0.00301 -0.00268 0.99062 D63 -0.95110 -0.00005 0.00000 -0.01319 -0.01299 -0.96409 D64 -1.11651 0.00021 0.00000 0.00630 0.00737 -1.10914 D65 -3.06092 -0.00026 0.00000 -0.00388 -0.00294 -3.06385 D66 3.11621 0.00031 0.00000 0.00106 0.00159 3.11780 D67 1.17181 -0.00015 0.00000 -0.00912 -0.00872 1.16309 D68 -0.00976 0.00003 0.00000 0.00528 0.00529 -0.00447 D69 3.13070 -0.00015 0.00000 -0.00644 -0.00649 3.12421 D70 0.01516 0.00002 0.00000 -0.00539 -0.00540 0.00976 D71 -3.11186 -0.00010 0.00000 -0.01808 -0.01806 -3.12992 D72 0.01311 -0.00015 0.00000 0.00947 0.00953 0.02263 D73 1.87591 -0.00005 0.00000 0.00846 0.00871 1.88462 D74 -1.75626 -0.00026 0.00000 0.02071 0.02091 -1.73534 D75 -1.85418 -0.00003 0.00000 0.00090 0.00071 -1.85347 D76 0.00862 0.00007 0.00000 -0.00011 -0.00010 0.00852 D77 2.65964 -0.00014 0.00000 0.01214 0.01210 2.67174 D78 1.78165 -0.00013 0.00000 0.00314 0.00277 1.78442 D79 -2.63873 -0.00003 0.00000 0.00213 0.00195 -2.63677 D80 0.01229 -0.00024 0.00000 0.01438 0.01416 0.02645 D81 -1.95304 -0.00038 0.00000 0.00279 0.00289 -1.95015 D82 1.18999 -0.00016 0.00000 0.01762 0.01777 1.20776 D83 0.00034 -0.00005 0.00000 -0.00311 -0.00313 -0.00279 D84 -3.13981 0.00017 0.00000 0.01172 0.01175 -3.12806 D85 2.67670 0.00021 0.00000 0.01556 0.01530 2.69200 D86 -0.46346 0.00043 0.00000 0.03039 0.03018 -0.43328 D87 1.94144 0.00021 0.00000 0.01746 0.01720 1.95864 D88 -1.21850 0.00036 0.00000 0.03333 0.03312 -1.18538 D89 -0.01496 -0.00005 0.00000 0.00339 0.00339 -0.01157 D90 3.10829 0.00010 0.00000 0.01926 0.01931 3.12760 D91 -2.69779 -0.00003 0.00000 -0.01057 -0.01046 -2.70825 D92 0.42546 0.00012 0.00000 0.00530 0.00546 0.43092 Item Value Threshold Converged? Maximum Force 0.001996 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.244935 0.001800 NO RMS Displacement 0.043882 0.001200 NO Predicted change in Energy=-2.003793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338656 -0.948541 1.071505 2 6 0 -0.227882 -0.522412 -0.261354 3 6 0 -1.252844 0.253059 -0.795640 4 6 0 -2.664711 0.051812 -0.355732 5 6 0 -2.787008 -0.521164 1.050303 6 6 0 -1.488935 -0.605913 1.774569 7 8 0 1.194560 1.957425 1.445676 8 6 0 -0.952215 1.976985 0.467825 9 6 0 -1.097505 1.539617 1.793755 10 6 0 0.498815 2.237382 0.252595 11 8 0 1.171389 2.634718 -0.685223 12 6 0 0.253520 1.537523 2.409363 13 8 0 0.697102 1.266021 3.513743 14 1 0 -1.685189 2.507587 -0.143177 15 1 0 -1.993211 1.646987 2.418712 16 1 0 -3.228375 1.021108 -0.420726 17 1 0 -3.159181 -0.646646 -1.086862 18 1 0 -3.528277 0.074122 1.645237 19 1 0 -3.195688 -1.569522 0.985636 20 1 0 -1.119106 0.740204 -1.776032 21 1 0 0.717426 -0.659016 -0.808326 22 1 0 0.524023 -1.403087 1.581804 23 1 0 -1.544081 -0.758434 2.864704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403699 0.000000 3 C 2.401211 1.391893 0.000000 4 C 2.906587 2.505350 1.492444 0.000000 5 C 2.485463 2.875686 2.522020 1.523217 0.000000 6 C 1.390983 2.396291 2.720210 2.520562 1.488871 7 O 3.306870 3.329697 3.730703 4.665876 4.706655 8 C 3.049523 2.702470 2.158389 2.705029 3.153806 9 C 2.699709 3.038368 2.895570 3.047949 2.766579 10 C 3.394418 2.899774 2.846865 3.892900 4.363776 11 O 4.266858 3.479237 3.400205 4.636338 5.351686 12 C 2.884623 3.407023 3.767097 4.285925 3.915360 13 O 3.455662 4.278486 4.837268 5.267725 4.626185 14 H 3.903002 3.364313 2.386530 2.652446 3.436819 15 H 3.359953 3.873684 3.580954 3.270020 2.683940 16 H 3.802203 3.377989 2.152482 1.123154 2.176541 17 H 3.564414 3.047854 2.128003 1.125564 2.172955 18 H 3.398337 3.857921 3.341780 2.179477 1.121513 19 H 2.925000 3.385159 3.204589 2.170237 1.127057 20 H 3.401387 2.163962 1.102890 2.209080 3.515838 21 H 2.175523 1.100657 2.171177 3.485538 3.969202 22 H 1.100559 2.176736 3.398870 4.004847 3.467450 23 H 2.169044 3.400048 3.808682 3.504785 2.212062 6 7 8 9 10 6 C 0.000000 7 O 3.725589 0.000000 8 C 2.943978 2.359071 0.000000 9 C 2.181028 2.355691 1.403741 0.000000 10 C 3.788387 1.409212 1.489838 2.326002 0.000000 11 O 4.861027 2.236067 2.504361 3.534467 1.220547 12 C 2.834330 1.410874 2.327336 1.484670 2.280706 13 O 3.362680 2.236605 3.536005 2.500765 3.408511 14 H 3.661986 3.334679 1.091839 2.243667 2.235961 15 H 2.396825 3.347395 2.235740 1.097447 3.354225 16 H 3.239162 4.891063 2.623762 3.116630 3.978017 17 H 3.313482 5.670096 3.764464 4.162716 4.846926 18 H 2.153623 5.088403 3.412225 2.842250 4.778767 19 H 2.112810 5.650245 4.228358 3.836949 5.355299 20 H 3.815177 4.148985 2.567562 3.658266 2.995753 21 H 3.397381 3.486251 3.371167 3.859895 3.092324 22 H 2.173624 3.429459 3.852936 3.366568 3.875622 23 H 1.102134 4.109706 3.684814 2.574374 4.468943 11 12 13 14 15 11 O 0.000000 12 C 3.409220 0.000000 13 O 4.441801 1.220710 0.000000 14 H 2.910329 3.348891 4.537605 0.000000 15 H 4.541444 2.249415 2.929507 2.720070 0.000000 16 H 4.693784 4.516600 5.563218 2.160572 3.159076 17 H 5.448164 5.351701 6.300379 3.607267 4.348481 18 H 5.837341 4.126429 4.771348 3.537958 2.329935 19 H 6.287986 4.855694 5.439250 4.492065 3.720966 20 H 3.166293 4.476310 5.617545 2.471904 4.379748 21 H 3.327149 3.923457 4.731433 4.030181 4.804059 22 H 4.675721 3.066792 3.299467 4.811398 4.042256 23 H 5.611528 2.951292 3.089105 4.442314 2.487303 16 17 18 19 20 16 H 0.000000 17 H 1.797200 0.000000 18 H 2.292363 2.849579 0.000000 19 H 2.947930 2.268983 1.802014 0.000000 20 H 2.522851 2.561292 4.237081 4.156182 0.000000 21 H 4.306088 3.886620 4.958171 4.399976 2.503422 22 H 4.895644 4.610853 4.313619 3.770858 4.309134 23 H 4.098496 4.270353 2.473314 2.629937 4.895197 21 22 23 21 H 0.000000 22 H 2.510731 0.000000 23 H 4.314563 2.517631 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 -0.846716 0.686137 1.433669 2 6 0 -0.847025 -0.717555 1.429180 3 6 0 -1.290572 -1.375655 0.285705 4 6 0 -2.366215 -0.782486 -0.561957 5 6 0 -2.444441 0.735914 -0.469572 6 6 0 -1.329425 1.344192 0.307263 7 8 0 2.159812 0.041475 0.216873 8 6 0 0.299325 -0.719197 -1.018109 9 6 0 0.265003 0.684100 -1.026515 10 6 0 1.497702 -1.119913 -0.228847 11 8 0 2.005593 -2.185214 0.082466 12 6 0 1.442075 1.159942 -0.256891 13 8 0 1.896054 2.254977 0.034542 14 1 0 -0.090873 -1.400088 -1.777218 15 1 0 -0.187188 1.318183 -1.799723 16 1 0 -2.224270 -1.090582 -1.632659 17 1 0 -3.348045 -1.226488 -0.236741 18 1 0 -2.493406 1.181907 -1.497426 19 1 0 -3.401947 1.023567 0.050713 20 1 0 -1.146569 -2.464736 0.188066 21 1 0 -0.355033 -1.272764 2.242281 22 1 0 -0.338413 1.237909 2.238905 23 1 0 -1.184191 2.430317 0.189201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584370 0.8561310 0.6490243 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 468.4510977788 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) = -0.510753555650E-01 A.U. after 15 cycles Convg = 0.5565D-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 -0.000806790 0.001130810 -0.003317197 2 6 -0.001567189 -0.000049818 0.002824772 3 6 -0.000389013 -0.004352025 -0.001051148 4 6 0.000535065 0.000077853 0.000352508 5 6 -0.000636084 0.000533831 -0.000608007 6 6 0.001999403 -0.002550900 -0.001198897 7 8 0.000188987 0.000027613 0.000418296 8 6 0.002310629 0.002200830 -0.000416071 9 6 -0.007219481 0.003425827 0.003350624 10 6 0.001691851 -0.000176025 0.000956781 11 8 -0.000161633 -0.000233154 0.000326908 12 6 0.003372092 -0.000928117 -0.000374211 13 8 -0.000061343 0.000482693 -0.000292323 14 1 -0.001935982 0.000092840 0.000685196 15 1 0.002064223 -0.000605173 -0.002092339 16 1 -0.000182873 -0.000192926 -0.000304326 17 1 0.000536583 -0.000564760 0.000331358 18 1 0.000173612 0.000638268 -0.000020958 19 1 -0.000339363 0.000293753 0.000045482 20 1 0.000178186 0.000288828 0.000457997 21 1 -0.000066252 0.000139095 0.000196740 22 1 -0.000052556 0.000387198 -0.000109217 23 1 0.000367930 -0.000066541 -0.000161969 ------------------------------------------------------------------- Cartesian Forces: Max 0.007219481 RMS 0.001591637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003465076 RMS 0.000616590 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 29 31 32 33 34 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 --- -0.04684 0.00144 0.00670 0.00794 0.00862 Eigenvalues --- 0.00909 0.01143 0.01369 0.01466 0.01856 Eigenvalues --- 0.02047 0.02242 0.02496 0.02666 0.03024 Eigenvalues --- 0.03245 0.03367 0.03574 0.03801 0.04005 Eigenvalues --- 0.04190 0.04486 0.04544 0.04905 0.04918 Eigenvalues --- 0.05596 0.07044 0.07698 0.07913 0.08478 Eigenvalues --- 0.10150 0.10620 0.11205 0.11441 0.12015 Eigenvalues --- 0.13306 0.14659 0.15665 0.16359 0.22464 Eigenvalues --- 0.26419 0.32713 0.33217 0.35515 0.35867 Eigenvalues --- 0.37475 0.37984 0.39965 0.40137 0.40448 Eigenvalues --- 0.40827 0.40966 0.41546 0.41794 0.43965 Eigenvalues --- 0.46029 0.47125 0.48150 0.53969 0.64726 Eigenvalues --- 0.72309 1.19667 1.20770 Eigenvectors required to have negative eigenvalues: R8 R16 R3 D17 D50 1 -0.52741 -0.41065 0.19777 -0.16322 -0.15248 D7 D23 A54 D20 D78 1 0.15101 0.14938 0.14898 -0.14580 0.13548 RFO step: Lambda0=1.434504517D-04 Lambda=-7.96040097D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02994660 RMS(Int)= 0.00071261 Iteration 2 RMS(Cart)= 0.00082499 RMS(Int)= 0.00017605 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00017605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65261 -0.00347 0.00000 -0.01263 -0.01274 2.63987 R2 2.62858 -0.00076 0.00000 0.00382 0.00379 2.63237 R3 6.34939 -0.00035 0.00000 0.03570 0.03569 6.38508 R4 2.07976 -0.00025 0.00000 0.00011 0.00011 2.07987 R5 2.63030 -0.00157 0.00000 0.00208 0.00200 2.63229 R6 2.07994 -0.00017 0.00000 0.00010 0.00010 2.08004 R7 2.82031 -0.00086 0.00000 -0.00296 -0.00294 2.81737 R8 4.07876 0.00289 0.00000 0.00368 0.00365 4.08242 R9 2.08416 -0.00026 0.00000 -0.00068 -0.00068 2.08348 R10 2.87846 -0.00113 0.00000 -0.00110 -0.00094 2.87752 R11 2.12245 -0.00006 0.00000 -0.00095 -0.00095 2.12150 R12 2.12701 -0.00010 0.00000 0.00072 0.00072 2.12773 R13 2.81356 0.00047 0.00000 0.00271 0.00282 2.81637 R14 2.11935 0.00021 0.00000 0.00127 0.00127 2.12062 R15 2.12983 -0.00015 0.00000 -0.00134 -0.00134 2.12849 R16 4.12155 0.00120 0.00000 -0.02804 -0.02792 4.09362 R17 4.52934 0.00059 0.00000 0.01048 0.01040 4.53974 R18 2.08273 -0.00017 0.00000 0.00032 0.00032 2.08305 R19 2.66303 -0.00019 0.00000 -0.00120 -0.00111 2.66192 R20 2.66617 -0.00071 0.00000 -0.00305 -0.00295 2.66322 R21 2.65269 0.00012 0.00000 0.00946 0.00927 2.66196 R22 2.81539 0.00167 0.00000 -0.00095 -0.00100 2.81439 R23 2.06328 0.00096 0.00000 0.00200 0.00200 2.06527 R24 2.80562 0.00291 0.00000 0.00780 0.00778 2.81340 R25 2.07387 -0.00280 0.00000 -0.00869 -0.00869 2.06519 R26 2.30650 -0.00042 0.00000 0.00000 0.00000 2.30650 R27 2.30681 -0.00039 0.00000 -0.00022 -0.00022 2.30659 A1 2.06056 0.00035 0.00000 0.00192 0.00176 2.06232 A2 1.75695 0.00006 0.00000 0.00332 0.00328 1.76023 A3 2.09878 -0.00012 0.00000 0.00113 0.00115 2.09993 A4 2.11249 -0.00023 0.00000 -0.00435 -0.00426 2.10823 A5 2.11663 -0.00011 0.00000 -0.00263 -0.00257 2.11406 A6 2.06633 0.00053 0.00000 -0.00183 -0.00205 2.06429 A7 2.09667 -0.00034 0.00000 0.00326 0.00339 2.10006 A8 2.10695 -0.00017 0.00000 -0.00086 -0.00077 2.10619 A9 2.10407 0.00008 0.00000 -0.00626 -0.00659 2.09748 A10 1.68879 -0.00001 0.00000 -0.00298 -0.00281 1.68598 A11 2.09210 0.00000 0.00000 0.00128 0.00125 2.09335 A12 1.63777 0.00007 0.00000 0.01431 0.01416 1.65193 A13 2.02227 -0.00004 0.00000 0.00447 0.00484 2.02711 A14 1.72205 -0.00018 0.00000 -0.00994 -0.00997 1.71208 A15 1.98096 -0.00006 0.00000 0.00202 0.00096 1.98192 A16 1.91913 -0.00001 0.00000 0.00011 0.00049 1.91962 A17 1.88368 0.00001 0.00000 -0.00560 -0.00535 1.87833 A18 1.91533 0.00022 0.00000 0.00302 0.00331 1.91863 A19 1.90805 -0.00027 0.00000 -0.00432 -0.00400 1.90406 A20 1.85196 0.00012 0.00000 0.00478 0.00463 1.85659 A21 1.98280 -0.00042 0.00000 -0.00038 -0.00134 1.98145 A22 1.92098 0.00031 0.00000 -0.00209 -0.00174 1.91924 A23 1.90291 -0.00025 0.00000 0.00054 0.00076 1.90368 A24 1.92668 0.00015 0.00000 -0.00310 -0.00287 1.92381 A25 1.86618 0.00024 0.00000 0.00601 0.00634 1.87251 A26 1.85927 -0.00002 0.00000 -0.00070 -0.00085 1.85842 A27 2.08188 -0.00031 0.00000 0.00699 0.00674 2.08863 A28 1.66930 0.00053 0.00000 0.01733 0.01754 1.68684 A29 2.10276 0.00016 0.00000 -0.00758 -0.00764 2.09512 A30 1.67574 0.00005 0.00000 -0.01299 -0.01328 1.66246 A31 1.46439 0.00008 0.00000 -0.01402 -0.01407 1.45032 A32 2.03243 0.00016 0.00000 -0.00166 -0.00134 2.03109 A33 1.70764 -0.00063 0.00000 0.00104 0.00106 1.70870 A34 1.42400 0.00015 0.00000 0.00418 0.00421 1.42821 A35 1.88400 -0.00025 0.00000 0.00034 0.00037 1.88437 A36 1.86466 -0.00044 0.00000 0.01003 0.00997 1.87463 A37 1.76266 0.00037 0.00000 -0.00654 -0.00647 1.75619 A38 1.53786 0.00024 0.00000 0.00566 0.00583 1.54369 A39 1.86682 -0.00034 0.00000 0.00032 0.00042 1.86724 A40 2.22751 -0.00060 0.00000 -0.02515 -0.02529 2.20222 A41 2.08065 0.00091 0.00000 0.02054 0.02056 2.10121 A42 1.89312 -0.00056 0.00000 -0.01307 -0.01323 1.87989 A43 1.73714 -0.00003 0.00000 -0.00064 -0.00066 1.73648 A44 1.87330 -0.00062 0.00000 -0.00565 -0.00560 1.86770 A45 2.20420 -0.00007 0.00000 -0.00199 -0.00200 2.20220 A46 2.10217 0.00084 0.00000 0.00386 0.00375 2.10592 A47 1.90056 0.00072 0.00000 0.00237 0.00225 1.90281 A48 2.02989 -0.00044 0.00000 -0.00129 -0.00123 2.02865 A49 2.35264 -0.00028 0.00000 -0.00103 -0.00098 2.35166 A50 1.90002 0.00049 0.00000 0.00267 0.00258 1.90261 A51 2.02837 -0.00041 0.00000 -0.00050 -0.00046 2.02791 A52 2.35479 -0.00008 0.00000 -0.00219 -0.00215 2.35264 A53 1.47363 0.00025 0.00000 -0.01441 -0.01432 1.45930 A54 5.07178 -0.00033 0.00000 0.01034 0.01037 5.08215 D1 0.03376 -0.00020 0.00000 -0.02219 -0.02218 0.01157 D2 3.00260 -0.00009 0.00000 -0.01855 -0.01850 2.98410 D3 -0.57159 -0.00036 0.00000 -0.01205 -0.01197 -0.58356 D4 2.39725 -0.00025 0.00000 -0.00840 -0.00829 2.38896 D5 -2.94817 -0.00015 0.00000 -0.01266 -0.01266 -2.96083 D6 0.02067 -0.00004 0.00000 -0.00902 -0.00898 0.01169 D7 0.58785 -0.00006 0.00000 0.00324 0.00309 0.59094 D8 -1.15997 -0.00036 0.00000 0.00677 0.00678 -1.15319 D9 -2.94974 0.00001 0.00000 -0.00353 -0.00354 -2.95328 D10 -2.71472 -0.00010 0.00000 -0.00584 -0.00596 -2.72068 D11 1.82064 -0.00040 0.00000 -0.00231 -0.00227 1.81837 D12 0.03088 -0.00003 0.00000 -0.01261 -0.01259 0.01828 D13 -0.02627 -0.00048 0.00000 0.00796 0.00800 -0.01826 D14 -1.90213 0.00006 0.00000 0.01171 0.01166 -1.89047 D15 2.15255 -0.00041 0.00000 0.01372 0.01383 2.16638 D16 0.27669 0.00013 0.00000 0.01748 0.01749 0.29417 D17 -0.57146 0.00008 0.00000 -0.01218 -0.01198 -0.58344 D18 1.14812 0.00017 0.00000 0.00157 0.00160 1.14972 D19 2.96443 -0.00005 0.00000 -0.01171 -0.01161 2.95282 D20 2.74394 -0.00002 0.00000 -0.01627 -0.01610 2.72784 D21 -1.81966 0.00007 0.00000 -0.00252 -0.00252 -1.82218 D22 -0.00335 -0.00015 0.00000 -0.01579 -0.01574 -0.01908 D23 0.46042 -0.00014 0.00000 0.06571 0.06573 0.52615 D24 2.61327 0.00009 0.00000 0.07119 0.07112 2.68439 D25 -1.65712 0.00023 0.00000 0.07383 0.07391 -1.58321 D26 -1.28791 -0.00019 0.00000 0.06155 0.06160 -1.22632 D27 0.86493 0.00005 0.00000 0.06703 0.06699 0.93193 D28 2.87773 0.00018 0.00000 0.06967 0.06978 2.94751 D29 -3.06043 -0.00001 0.00000 0.06469 0.06472 -2.99571 D30 -0.90758 0.00022 0.00000 0.07017 0.07012 -0.83746 D31 1.10521 0.00036 0.00000 0.07281 0.07291 1.17812 D32 -1.02419 -0.00002 0.00000 0.00142 0.00132 -1.02287 D33 0.92483 -0.00039 0.00000 0.00243 0.00241 0.92724 D34 3.00891 0.00062 0.00000 0.02410 0.02410 3.03301 D35 1.09464 0.00008 0.00000 -0.00284 -0.00326 1.09138 D36 3.04366 -0.00029 0.00000 -0.00182 -0.00217 3.04149 D37 -1.15544 0.00072 0.00000 0.01985 0.01951 -1.13592 D38 3.13506 0.00003 0.00000 0.00316 0.00299 3.13805 D39 -1.19911 -0.00034 0.00000 0.00417 0.00408 -1.19503 D40 0.88498 0.00067 0.00000 0.02584 0.02577 0.91074 D41 0.12843 -0.00017 0.00000 -0.08070 -0.08060 0.04783 D42 2.29895 -0.00004 0.00000 -0.08670 -0.08671 2.21224 D43 -1.95076 -0.00003 0.00000 -0.08842 -0.08829 -2.03904 D44 -2.02650 -0.00027 0.00000 -0.08458 -0.08445 -2.11095 D45 0.14402 -0.00015 0.00000 -0.09059 -0.09056 0.05346 D46 2.17750 -0.00014 0.00000 -0.09230 -0.09214 2.08536 D47 2.23227 -0.00038 0.00000 -0.08958 -0.08961 2.14266 D48 -1.88040 -0.00026 0.00000 -0.09558 -0.09572 -1.97612 D49 0.15308 -0.00025 0.00000 -0.09730 -0.09729 0.05578 D50 -0.65018 0.00045 0.00000 0.05296 0.05301 -0.59717 D51 1.09393 0.00103 0.00000 0.06694 0.06697 1.16090 D52 1.52020 0.00020 0.00000 0.06324 0.06332 1.58352 D53 2.87181 0.00038 0.00000 0.06089 0.06090 2.93271 D54 -2.81762 0.00023 0.00000 0.05843 0.05852 -2.75910 D55 -1.07351 0.00081 0.00000 0.07242 0.07249 -1.00102 D56 -0.64724 -0.00002 0.00000 0.06871 0.06883 -0.57841 D57 0.70437 0.00016 0.00000 0.06636 0.06641 0.77078 D58 1.44988 0.00004 0.00000 0.05751 0.05749 1.50737 D59 -3.08919 0.00063 0.00000 0.07150 0.07145 -3.01774 D60 -2.66292 -0.00020 0.00000 0.06779 0.06780 -2.59512 D61 -1.31131 -0.00002 0.00000 0.06544 0.06538 -1.24593 D62 0.99062 -0.00089 0.00000 -0.00368 -0.00352 0.98710 D63 -0.96409 -0.00002 0.00000 0.00694 0.00700 -0.95710 D64 -1.10914 -0.00068 0.00000 -0.01164 -0.01110 -1.12024 D65 -3.06385 0.00019 0.00000 -0.00102 -0.00058 -3.06443 D66 3.11780 -0.00074 0.00000 -0.00740 -0.00716 3.11064 D67 1.16309 0.00013 0.00000 0.00322 0.00336 1.16645 D68 -0.00447 0.00011 0.00000 -0.00375 -0.00376 -0.00823 D69 3.12421 0.00022 0.00000 -0.00065 -0.00068 3.12353 D70 0.00976 -0.00026 0.00000 -0.00055 -0.00055 0.00921 D71 -3.12992 -0.00011 0.00000 0.00462 0.00461 -3.12532 D72 0.02263 0.00040 0.00000 -0.00123 -0.00121 0.02142 D73 1.88462 -0.00015 0.00000 -0.01002 -0.00991 1.87471 D74 -1.73534 0.00040 0.00000 -0.01721 -0.01714 -1.75249 D75 -1.85347 0.00031 0.00000 0.00183 0.00175 -1.85172 D76 0.00852 -0.00024 0.00000 -0.00696 -0.00695 0.00157 D77 2.67174 0.00031 0.00000 -0.01415 -0.01418 2.65756 D78 1.78442 0.00008 0.00000 0.00333 0.00313 1.78755 D79 -2.63677 -0.00047 0.00000 -0.00546 -0.00557 -2.64234 D80 0.02645 0.00009 0.00000 -0.01265 -0.01280 0.01365 D81 -1.95015 0.00053 0.00000 -0.00164 -0.00161 -1.95176 D82 1.20776 0.00039 0.00000 -0.00557 -0.00551 1.20225 D83 -0.00279 0.00009 0.00000 0.00681 0.00683 0.00404 D84 -3.12806 -0.00006 0.00000 0.00288 0.00292 -3.12514 D85 2.69200 -0.00019 0.00000 -0.00931 -0.00947 2.68253 D86 -0.43328 -0.00033 0.00000 -0.01324 -0.01337 -0.44665 D87 1.95864 -0.00051 0.00000 -0.01144 -0.01154 1.94710 D88 -1.18538 -0.00070 0.00000 -0.01797 -0.01805 -1.20343 D89 -0.01157 0.00031 0.00000 0.00490 0.00489 -0.00669 D90 3.12760 0.00012 0.00000 -0.00164 -0.00163 3.12597 D91 -2.70825 0.00006 0.00000 0.01329 0.01332 -2.69493 D92 0.43092 -0.00013 0.00000 0.00675 0.00681 0.43773 Item Value Threshold Converged? Maximum Force 0.003465 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.167102 0.001800 NO RMS Displacement 0.029950 0.001200 NO Predicted change in Energy=-3.955010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337671 -0.951545 1.053386 2 6 0 -0.222559 -0.516123 -0.268980 3 6 0 -1.251250 0.258098 -0.800662 4 6 0 -2.660868 0.026567 -0.373904 5 6 0 -2.787749 -0.488946 1.053269 6 6 0 -1.482580 -0.599130 1.764303 7 8 0 1.192629 1.948488 1.449097 8 6 0 -0.959625 1.972490 0.481057 9 6 0 -1.102013 1.532902 1.811763 10 6 0 0.489921 2.235301 0.262436 11 8 0 1.158231 2.636525 -0.676776 12 6 0 0.258550 1.526069 2.416166 13 8 0 0.709073 1.253506 3.517343 14 1 0 -1.712585 2.503015 -0.107173 15 1 0 -1.989624 1.650238 2.438422 16 1 0 -3.258146 0.969438 -0.494717 17 1 0 -3.111080 -0.726940 -1.079091 18 1 0 -3.492547 0.162548 1.634743 19 1 0 -3.246095 -1.517631 1.033638 20 1 0 -1.114169 0.764232 -1.770514 21 1 0 0.724012 -0.644351 -0.815900 22 1 0 0.520670 -1.416191 1.562025 23 1 0 -1.530558 -0.768749 2.852420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396959 0.000000 3 C 2.394861 1.392950 0.000000 4 C 2.896740 2.500174 1.490890 0.000000 5 C 2.493367 2.886049 2.521104 1.522719 0.000000 6 C 1.392988 2.393487 2.714296 2.520275 1.490361 7 O 3.302817 3.320972 3.727115 4.676169 4.684140 8 C 3.043743 2.701670 2.160322 2.722463 3.118995 9 C 2.707735 3.049825 2.910698 3.078346 2.739505 10 C 3.386221 2.891429 2.840983 3.900116 4.334749 11 O 4.255047 3.465843 3.387899 4.635637 5.322817 12 C 2.889848 3.407642 3.772961 4.307668 3.898424 13 O 3.468286 4.282029 4.845501 5.291851 4.619044 14 H 3.895032 3.370691 2.394455 2.665180 3.384440 15 H 3.378838 3.891743 3.602071 3.316030 2.670536 16 H 3.823083 3.387128 2.151101 1.122650 2.178168 17 H 3.505667 3.007370 2.122920 1.125945 2.169826 18 H 3.395941 3.844161 3.311154 2.178266 1.122184 19 H 2.963067 3.441162 3.239950 2.169841 1.126348 20 H 3.394297 2.165383 1.102532 2.210645 3.513556 21 H 2.171583 1.100710 2.171706 3.478923 3.981257 22 H 1.100618 2.171426 3.394883 3.993939 3.473363 23 H 2.166313 3.393790 3.804922 3.509885 2.212637 6 7 8 9 10 6 C 0.000000 7 O 3.707621 0.000000 8 C 2.921204 2.360059 0.000000 9 C 2.166251 2.360004 1.408649 0.000000 10 C 3.765682 1.408625 1.489311 2.329813 0.000000 11 O 4.837583 2.234707 2.503364 3.538292 1.220548 12 C 2.823638 1.409313 2.329784 1.488785 2.279275 13 O 3.362849 2.234830 3.538436 2.503417 3.406812 14 H 3.630238 3.342117 1.092895 2.235226 2.249292 15 H 2.402329 3.345810 2.235179 1.092851 3.350426 16 H 3.273562 4.954427 2.690993 3.207219 4.027864 17 H 3.279213 5.663176 3.788105 4.183333 4.851986 18 H 2.153347 5.017461 3.320026 2.761133 4.694632 19 H 2.118372 5.647022 4.208828 3.808978 5.351360 20 H 3.806497 4.133966 2.559950 3.663839 2.978260 21 H 3.395371 3.474569 3.371141 3.870325 3.083829 22 H 2.172905 3.432979 3.852652 3.375295 3.875986 23 H 1.102302 4.094928 3.669294 2.562072 4.451366 11 12 13 14 15 11 O 0.000000 12 C 3.407173 0.000000 13 O 4.439044 1.220595 0.000000 14 H 2.929822 3.347691 4.534624 0.000000 15 H 4.537203 2.251710 2.933331 2.698895 0.000000 16 H 4.724056 4.598938 5.649438 2.211517 3.267406 17 H 5.449933 5.352315 6.296264 3.651441 4.391075 18 H 5.752687 4.067006 4.731594 3.417648 2.262277 19 H 6.291312 4.843349 5.430593 4.451820 3.686127 20 H 3.140947 4.471359 5.614716 2.479551 4.389371 21 H 3.312408 3.920923 4.730654 4.042922 4.818669 22 H 4.673673 3.074924 3.314521 4.809764 4.058649 23 H 5.592915 2.942349 3.089917 4.415514 2.496724 16 17 18 19 20 16 H 0.000000 17 H 1.800227 0.000000 18 H 2.289239 2.881250 0.000000 19 H 2.919165 2.259878 1.801407 0.000000 20 H 2.503279 2.586371 4.196961 4.197056 0.000000 21 H 4.308719 3.845000 4.943289 4.466000 2.504857 22 H 4.919437 4.543145 4.313190 3.804996 4.304969 23 H 4.148394 4.237520 2.489869 2.609953 4.888244 21 22 23 21 H 0.000000 22 H 2.508308 0.000000 23 H 4.307567 2.508353 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 -0.839193 0.679665 1.440852 2 6 0 -0.850058 -0.717194 1.428216 3 6 0 -1.308125 -1.363158 0.282260 4 6 0 -2.395158 -0.754957 -0.537009 5 6 0 -2.412654 0.766978 -0.491368 6 6 0 -1.300682 1.350977 0.310903 7 8 0 2.155453 0.011947 0.218210 8 6 0 0.282925 -0.708782 -1.024394 9 6 0 0.272966 0.699827 -1.027858 10 6 0 1.475112 -1.133495 -0.239310 11 8 0 1.965158 -2.209318 0.064328 12 6 0 1.459637 1.145715 -0.247166 13 8 0 1.934962 2.229604 0.051332 14 1 0 -0.127837 -1.358744 -1.801082 15 1 0 -0.157487 1.339988 -1.801955 16 1 0 -2.315594 -1.105011 -1.600717 17 1 0 -3.375970 -1.146460 -0.146515 18 1 0 -2.398257 1.181762 -1.533982 19 1 0 -3.378451 1.110109 -0.024295 20 1 0 -1.164770 -2.450445 0.168977 21 1 0 -0.360019 -1.284087 2.234477 22 1 0 -0.331059 1.223998 2.251321 23 1 0 -1.143757 2.437564 0.212053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584723 0.8576728 0.6505984 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 468.6091825842 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) = -0.514647591082E-01 A.U. after 15 cycles Convg = 0.2898D-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 -0.000123702 -0.000084219 0.000488582 2 6 0.000011706 0.000093555 -0.000672064 3 6 -0.000116918 -0.000157388 -0.000187812 4 6 0.000146973 -0.000020477 -0.000161095 5 6 0.000048780 0.000158580 0.000187159 6 6 0.000160822 -0.000215154 0.000040179 7 8 0.000015802 -0.000083273 0.000181678 8 6 -0.000270292 0.000170699 0.000641812 9 6 -0.000093980 -0.000021209 -0.000415731 10 6 0.000049978 0.000111408 -0.000050835 11 8 0.000034888 -0.000046316 -0.000042871 12 6 0.000134832 0.000000577 -0.000038927 13 8 -0.000039255 0.000028300 0.000008437 14 1 -0.000089511 0.000133307 0.000004063 15 1 0.000046769 -0.000055737 -0.000077807 16 1 -0.000092278 -0.000068173 -0.000070445 17 1 0.000149915 -0.000090024 0.000010767 18 1 0.000169016 0.000152000 0.000051208 19 1 -0.000121065 0.000071853 0.000044922 20 1 0.000017298 -0.000077612 0.000030522 21 1 0.000025547 0.000075001 0.000044842 22 1 -0.000050305 -0.000082966 0.000017389 23 1 -0.000015018 0.000007269 -0.000033974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672064 RMS 0.000168096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000530153 RMS 0.000079376 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 28 29 31 32 34 35 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 --- -0.04498 0.00133 0.00763 0.00782 0.00859 Eigenvalues --- 0.00905 0.01119 0.01376 0.01481 0.01857 Eigenvalues --- 0.02046 0.02256 0.02460 0.02662 0.03024 Eigenvalues --- 0.03274 0.03367 0.03574 0.03832 0.04001 Eigenvalues --- 0.04180 0.04467 0.04533 0.04878 0.04909 Eigenvalues --- 0.05589 0.07036 0.07715 0.07914 0.08478 Eigenvalues --- 0.10148 0.10621 0.11209 0.11451 0.11992 Eigenvalues --- 0.13293 0.14646 0.15657 0.16357 0.22338 Eigenvalues --- 0.26428 0.32712 0.33211 0.35542 0.35933 Eigenvalues --- 0.37476 0.37995 0.39967 0.40138 0.40453 Eigenvalues --- 0.40836 0.40964 0.41545 0.41791 0.43991 Eigenvalues --- 0.46054 0.47160 0.48125 0.53981 0.64816 Eigenvalues --- 0.72316 1.19667 1.20770 Eigenvectors required to have negative eigenvalues: R8 R16 R3 D17 D50 1 -0.52325 -0.41537 0.17183 -0.16391 -0.15288 D7 D20 D23 A54 D85 1 0.14827 -0.14758 0.14633 0.14186 -0.13695 RFO step: Lambda0=2.299128447D-06 Lambda=-9.24218143D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01793831 RMS(Int)= 0.00023504 Iteration 2 RMS(Cart)= 0.00028053 RMS(Int)= 0.00005741 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63987 0.00053 0.00000 0.00290 0.00289 2.64276 R2 2.63237 -0.00010 0.00000 0.00116 0.00115 2.63352 R3 6.38508 0.00000 0.00000 0.00390 0.00392 6.38899 R4 2.07987 0.00000 0.00000 -0.00002 -0.00002 2.07985 R5 2.63229 -0.00006 0.00000 -0.00032 -0.00034 2.63196 R6 2.08004 -0.00001 0.00000 -0.00021 -0.00021 2.07983 R7 2.81737 -0.00017 0.00000 -0.00143 -0.00141 2.81596 R8 4.08242 0.00039 0.00000 0.01130 0.01130 4.09372 R9 2.08348 -0.00006 0.00000 -0.00058 -0.00058 2.08290 R10 2.87752 0.00014 0.00000 0.00096 0.00101 2.87853 R11 2.12150 0.00000 0.00000 -0.00040 -0.00040 2.12110 R12 2.12773 -0.00001 0.00000 0.00037 0.00037 2.12809 R13 2.81637 -0.00013 0.00000 0.00019 0.00021 2.81659 R14 2.12062 0.00001 0.00000 0.00060 0.00060 2.12122 R15 2.12849 -0.00002 0.00000 -0.00055 -0.00055 2.12793 R16 4.09362 0.00001 0.00000 -0.01484 -0.01487 4.07875 R17 4.53974 -0.00006 0.00000 -0.00616 -0.00614 4.53360 R18 2.08305 -0.00003 0.00000 0.00019 0.00019 2.08324 R19 2.66192 0.00011 0.00000 0.00162 0.00165 2.66356 R20 2.66322 -0.00012 0.00000 -0.00101 -0.00097 2.66224 R21 2.66196 -0.00031 0.00000 -0.00235 -0.00243 2.65954 R22 2.81439 0.00016 0.00000 0.00011 0.00010 2.81449 R23 2.06527 0.00012 0.00000 -0.00024 -0.00024 2.06503 R24 2.81340 0.00007 0.00000 -0.00032 -0.00033 2.81307 R25 2.06519 -0.00009 0.00000 0.00149 0.00147 2.06666 R26 2.30650 0.00004 0.00000 0.00000 0.00000 2.30650 R27 2.30659 -0.00001 0.00000 -0.00006 -0.00006 2.30653 A1 2.06232 -0.00002 0.00000 0.00033 0.00027 2.06260 A2 1.76023 -0.00004 0.00000 0.00329 0.00325 1.76348 A3 2.09993 0.00004 0.00000 0.00044 0.00045 2.10038 A4 2.10823 -0.00003 0.00000 -0.00073 -0.00068 2.10755 A5 2.11406 0.00004 0.00000 -0.00043 -0.00040 2.11365 A6 2.06429 -0.00008 0.00000 -0.00082 -0.00089 2.06339 A7 2.10006 0.00003 0.00000 -0.00020 -0.00016 2.09990 A8 2.10619 0.00005 0.00000 0.00104 0.00107 2.10726 A9 2.09748 0.00003 0.00000 -0.00379 -0.00389 2.09359 A10 1.68598 0.00005 0.00000 -0.00069 -0.00065 1.68533 A11 2.09335 -0.00005 0.00000 -0.00036 -0.00035 2.09300 A12 1.65193 -0.00015 0.00000 0.00309 0.00304 1.65497 A13 2.02711 0.00002 0.00000 0.00283 0.00292 2.03004 A14 1.71208 0.00009 0.00000 0.00108 0.00108 1.71316 A15 1.98192 0.00003 0.00000 0.00072 0.00038 1.98230 A16 1.91962 -0.00002 0.00000 0.00107 0.00117 1.92079 A17 1.87833 -0.00003 0.00000 -0.00301 -0.00290 1.87543 A18 1.91863 -0.00003 0.00000 0.00009 0.00020 1.91884 A19 1.90406 0.00002 0.00000 -0.00017 -0.00009 1.90397 A20 1.85659 0.00001 0.00000 0.00127 0.00122 1.85781 A21 1.98145 0.00005 0.00000 0.00101 0.00067 1.98213 A22 1.91924 0.00004 0.00000 -0.00090 -0.00079 1.91845 A23 1.90368 -0.00004 0.00000 0.00056 0.00065 1.90433 A24 1.92381 -0.00007 0.00000 -0.00313 -0.00302 1.92079 A25 1.87251 0.00000 0.00000 0.00321 0.00330 1.87581 A26 1.85842 0.00003 0.00000 -0.00072 -0.00077 1.85765 A27 2.08863 0.00000 0.00000 0.00405 0.00394 2.09257 A28 1.68684 0.00010 0.00000 0.00491 0.00496 1.69181 A29 2.09512 0.00001 0.00000 -0.00160 -0.00161 2.09351 A30 1.66246 -0.00015 0.00000 -0.00779 -0.00786 1.65461 A31 1.45032 -0.00014 0.00000 -0.00509 -0.00509 1.44524 A32 2.03109 0.00000 0.00000 -0.00302 -0.00290 2.02819 A33 1.70870 0.00001 0.00000 0.00418 0.00418 1.71288 A34 1.42821 0.00001 0.00000 -0.00047 -0.00047 1.42774 A35 1.88437 -0.00007 0.00000 -0.00015 -0.00013 1.88424 A36 1.87463 -0.00001 0.00000 0.00302 0.00295 1.87757 A37 1.75619 -0.00006 0.00000 -0.01070 -0.01066 1.74553 A38 1.54369 0.00006 0.00000 0.00544 0.00546 1.54914 A39 1.86724 -0.00001 0.00000 -0.00080 -0.00077 1.86647 A40 2.20222 -0.00001 0.00000 0.00065 0.00059 2.20281 A41 2.10121 0.00002 0.00000 0.00068 0.00071 2.10192 A42 1.87989 0.00012 0.00000 -0.00137 -0.00144 1.87845 A43 1.73648 -0.00008 0.00000 0.00665 0.00670 1.74318 A44 1.86770 0.00005 0.00000 0.00179 0.00181 1.86952 A45 2.20220 -0.00005 0.00000 -0.00236 -0.00239 2.19982 A46 2.10592 -0.00002 0.00000 -0.00380 -0.00383 2.10209 A47 1.90281 -0.00002 0.00000 -0.00008 -0.00012 1.90269 A48 2.02865 0.00000 0.00000 -0.00086 -0.00085 2.02780 A49 2.35166 0.00002 0.00000 0.00099 0.00100 2.35267 A50 1.90261 0.00004 0.00000 -0.00079 -0.00082 1.90178 A51 2.02791 0.00002 0.00000 0.00143 0.00144 2.02935 A52 2.35264 -0.00006 0.00000 -0.00066 -0.00065 2.35199 A53 1.45930 0.00007 0.00000 -0.00954 -0.00953 1.44977 A54 5.08215 -0.00005 0.00000 -0.00342 -0.00345 5.07870 D1 0.01157 -0.00005 0.00000 -0.01404 -0.01404 -0.00246 D2 2.98410 -0.00007 0.00000 -0.01383 -0.01382 2.97028 D3 -0.58356 0.00003 0.00000 -0.01100 -0.01098 -0.59454 D4 2.38896 0.00001 0.00000 -0.01078 -0.01076 2.37820 D5 -2.96083 -0.00002 0.00000 -0.01420 -0.01420 -2.97503 D6 0.01169 -0.00005 0.00000 -0.01398 -0.01398 -0.00229 D7 0.59094 -0.00002 0.00000 -0.00125 -0.00131 0.58964 D8 -1.15319 0.00010 0.00000 0.00405 0.00406 -1.14913 D9 -2.95328 0.00002 0.00000 -0.00354 -0.00356 -2.95683 D10 -2.72068 -0.00004 0.00000 -0.00097 -0.00103 -2.72170 D11 1.81837 0.00008 0.00000 0.00432 0.00434 1.82271 D12 0.01828 0.00000 0.00000 -0.00327 -0.00328 0.01501 D13 -0.01826 0.00000 0.00000 0.01285 0.01287 -0.00539 D14 -1.89047 -0.00003 0.00000 0.01172 0.01170 -1.87877 D15 2.16638 0.00004 0.00000 0.01554 0.01559 2.18197 D16 0.29417 0.00001 0.00000 0.01440 0.01442 0.30859 D17 -0.58344 0.00004 0.00000 -0.00237 -0.00231 -0.58575 D18 1.14972 -0.00010 0.00000 0.00005 0.00004 1.14976 D19 2.95282 0.00003 0.00000 0.00081 0.00082 2.95364 D20 2.72784 0.00006 0.00000 -0.00245 -0.00241 2.72543 D21 -1.82218 -0.00007 0.00000 -0.00004 -0.00006 -1.82224 D22 -0.01908 0.00006 0.00000 0.00072 0.00073 -0.01836 D23 0.52615 0.00006 0.00000 0.03514 0.03512 0.56127 D24 2.68439 0.00004 0.00000 0.03660 0.03656 2.72095 D25 -1.58321 0.00003 0.00000 0.03700 0.03701 -1.54620 D26 -1.22632 0.00008 0.00000 0.03479 0.03479 -1.19153 D27 0.93193 0.00006 0.00000 0.03625 0.03623 0.96816 D28 2.94751 0.00005 0.00000 0.03665 0.03668 2.98419 D29 -2.99571 0.00005 0.00000 0.03146 0.03145 -2.96426 D30 -0.83746 0.00002 0.00000 0.03292 0.03289 -0.80457 D31 1.17812 0.00002 0.00000 0.03332 0.03334 1.21146 D32 -1.02287 0.00001 0.00000 0.01280 0.01276 -1.01011 D33 0.92724 -0.00002 0.00000 0.00849 0.00848 0.93572 D34 3.03301 0.00000 0.00000 0.00944 0.00943 3.04244 D35 1.09138 0.00002 0.00000 0.00939 0.00925 1.10063 D36 3.04149 -0.00001 0.00000 0.00508 0.00497 3.04646 D37 -1.13592 0.00001 0.00000 0.00603 0.00592 -1.13000 D38 3.13805 0.00003 0.00000 0.01309 0.01304 -3.13210 D39 -1.19503 -0.00001 0.00000 0.00878 0.00876 -1.18627 D40 0.91074 0.00002 0.00000 0.00973 0.00971 0.92045 D41 0.04783 -0.00008 0.00000 -0.04715 -0.04715 0.00068 D42 2.21224 -0.00011 0.00000 -0.05121 -0.05123 2.16101 D43 -2.03904 -0.00008 0.00000 -0.05225 -0.05223 -2.09127 D44 -2.11095 -0.00006 0.00000 -0.04914 -0.04912 -2.16007 D45 0.05346 -0.00009 0.00000 -0.05320 -0.05320 0.00026 D46 2.08536 -0.00006 0.00000 -0.05424 -0.05420 2.03117 D47 2.14266 -0.00007 0.00000 -0.05062 -0.05065 2.09200 D48 -1.97612 -0.00011 0.00000 -0.05468 -0.05473 -2.03085 D49 0.05578 -0.00008 0.00000 -0.05573 -0.05573 0.00005 D50 -0.59717 0.00006 0.00000 0.03387 0.03388 -0.56329 D51 1.16090 0.00009 0.00000 0.03578 0.03576 1.19666 D52 1.58352 0.00008 0.00000 0.03839 0.03840 1.62192 D53 2.93271 0.00002 0.00000 0.03584 0.03584 2.96854 D54 -2.75910 0.00003 0.00000 0.03673 0.03676 -2.72234 D55 -1.00102 0.00006 0.00000 0.03863 0.03863 -0.96239 D56 -0.57841 0.00005 0.00000 0.04125 0.04127 -0.53713 D57 0.77078 -0.00001 0.00000 0.03869 0.03871 0.80949 D58 1.50737 0.00004 0.00000 0.03742 0.03741 1.54478 D59 -3.01774 0.00006 0.00000 0.03932 0.03929 -2.97845 D60 -2.59512 0.00005 0.00000 0.04194 0.04193 -2.55320 D61 -1.24593 0.00000 0.00000 0.03938 0.03936 -1.20657 D62 0.98710 0.00001 0.00000 0.01113 0.01115 0.99825 D63 -0.95710 -0.00005 0.00000 0.00687 0.00687 -0.95023 D64 -1.12024 0.00002 0.00000 0.00761 0.00776 -1.11248 D65 -3.06443 -0.00005 0.00000 0.00334 0.00348 -3.06095 D66 3.11064 0.00005 0.00000 0.01155 0.01162 3.12226 D67 1.16645 -0.00002 0.00000 0.00729 0.00734 1.17379 D68 -0.00823 -0.00001 0.00000 -0.00012 -0.00011 -0.00834 D69 3.12353 0.00001 0.00000 0.00385 0.00385 3.12738 D70 0.00921 0.00003 0.00000 0.00264 0.00263 0.01184 D71 -3.12532 0.00005 0.00000 0.00547 0.00546 -3.11986 D72 0.02142 -0.00002 0.00000 -0.01479 -0.01480 0.00662 D73 1.87471 -0.00004 0.00000 -0.00710 -0.00707 1.86764 D74 -1.75249 -0.00008 0.00000 -0.01713 -0.01710 -1.76959 D75 -1.85172 0.00005 0.00000 -0.00365 -0.00368 -1.85540 D76 0.00157 0.00003 0.00000 0.00405 0.00405 0.00562 D77 2.65756 -0.00001 0.00000 -0.00598 -0.00598 2.65158 D78 1.78755 0.00005 0.00000 -0.00485 -0.00490 1.78266 D79 -2.64234 0.00003 0.00000 0.00284 0.00283 -2.63951 D80 0.01365 -0.00001 0.00000 -0.00719 -0.00720 0.00645 D81 -1.95176 0.00003 0.00000 -0.00128 -0.00126 -1.95302 D82 1.20225 0.00000 0.00000 -0.00628 -0.00626 1.19599 D83 0.00404 -0.00001 0.00000 -0.00258 -0.00258 0.00146 D84 -3.12514 -0.00004 0.00000 -0.00757 -0.00757 -3.13271 D85 2.68253 -0.00002 0.00000 -0.00143 -0.00145 2.68108 D86 -0.44665 -0.00005 0.00000 -0.00642 -0.00644 -0.45309 D87 1.94710 0.00007 0.00000 -0.00258 -0.00260 1.94449 D88 -1.20343 0.00006 0.00000 -0.00614 -0.00616 -1.20959 D89 -0.00669 -0.00004 0.00000 -0.00428 -0.00427 -0.01096 D90 3.12597 -0.00006 0.00000 -0.00784 -0.00783 3.11814 D91 -2.69493 0.00001 0.00000 0.00473 0.00472 -2.69020 D92 0.43773 -0.00001 0.00000 0.00116 0.00117 0.43889 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.099523 0.001800 NO RMS Displacement 0.017940 0.001200 NO Predicted change in Energy=-4.782549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339129 -0.955984 1.048640 2 6 0 -0.217844 -0.511943 -0.271920 3 6 0 -1.247382 0.260332 -0.804329 4 6 0 -2.655938 0.013085 -0.385560 5 6 0 -2.788074 -0.469344 1.053224 6 6 0 -1.482584 -0.598710 1.760663 7 8 0 1.190868 1.947912 1.445376 8 6 0 -0.969331 1.972319 0.493612 9 6 0 -1.098873 1.524417 1.821498 10 6 0 0.478056 2.238478 0.264634 11 8 0 1.139826 2.640415 -0.678894 12 6 0 0.265200 1.520390 2.417527 13 8 0 0.722139 1.249426 3.516416 14 1 0 -1.728289 2.504441 -0.085156 15 1 0 -1.980953 1.642293 2.457160 16 1 0 -3.270685 0.939999 -0.536509 17 1 0 -3.081599 -0.767775 -1.076399 18 1 0 -3.469547 0.215214 1.625047 19 1 0 -3.277521 -1.483451 1.058535 20 1 0 -1.107576 0.772192 -1.770431 21 1 0 0.732564 -0.632846 -0.813606 22 1 0 0.513980 -1.431681 1.555845 23 1 0 -1.533340 -0.779362 2.846979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398486 0.000000 3 C 2.395379 1.392772 0.000000 4 C 2.891994 2.496571 1.490143 0.000000 5 C 2.496833 2.892042 2.521242 1.523252 0.000000 6 C 1.393596 2.395515 2.715227 2.521374 1.490474 7 O 3.306191 3.314282 3.722118 4.679081 4.672140 8 C 3.046336 2.705980 2.166301 2.730602 3.095596 9 C 2.706826 3.050471 2.918035 3.095106 2.723735 10 C 3.389254 2.887383 2.834234 3.898339 4.315296 11 O 4.255087 3.456336 3.373321 4.625660 5.300871 12 C 2.893352 3.405413 3.775712 4.319990 3.891382 13 O 3.475635 4.282229 4.850377 5.307105 4.619858 14 H 3.897409 3.378593 2.405100 2.675374 3.355957 15 H 3.380910 3.898354 3.617354 3.345292 2.661107 16 H 3.834250 3.390867 2.151146 1.122439 2.178626 17 H 3.474530 2.985587 2.120231 1.126139 2.170371 18 H 3.391676 3.834164 3.292707 2.178384 1.122500 19 H 2.985376 3.474990 3.260752 2.170575 1.126055 20 H 3.394741 2.164754 1.102225 2.211682 3.512622 21 H 2.172764 1.100598 2.172105 3.475973 3.988317 22 H 1.100608 2.173065 3.396428 3.988080 3.475958 23 H 2.165955 3.395523 3.807202 3.512479 2.210889 6 7 8 9 10 6 C 0.000000 7 O 3.705676 0.000000 8 C 2.911879 2.360701 0.000000 9 C 2.158380 2.358756 1.407365 0.000000 10 C 3.759235 1.409497 1.489363 2.328178 0.000000 11 O 4.829121 2.234880 2.503930 3.536832 1.220548 12 C 2.824324 1.408799 2.330183 1.488611 2.279453 13 O 3.370324 2.235351 3.538501 2.502889 3.407622 14 H 3.618973 3.342714 1.092769 2.234265 2.249678 15 H 2.399078 3.343285 2.233342 1.093629 3.348034 16 H 3.292709 4.984899 2.724531 3.258606 4.047338 17 H 3.261036 5.655818 3.799306 4.193227 4.848409 18 H 2.151485 4.975339 3.258627 2.715272 4.639816 19 H 2.120743 5.647158 4.193951 3.791555 5.346718 20 H 3.806394 4.123903 2.566185 3.669860 2.967442 21 H 3.396308 3.460253 3.375225 3.866745 3.077641 22 H 2.173030 3.448482 3.862093 3.377926 3.890833 23 H 1.102404 4.101686 3.664449 2.558861 4.452143 11 12 13 14 15 11 O 0.000000 12 C 3.406941 0.000000 13 O 4.439587 1.220562 0.000000 14 H 2.932081 3.347503 4.533319 0.000000 15 H 4.535454 2.249808 2.929688 2.696388 0.000000 16 H 4.729091 4.643885 5.697771 2.242807 3.334469 17 H 5.440056 5.352035 6.295353 3.677147 4.416547 18 H 5.695267 4.034829 4.713503 3.346242 2.223708 19 H 6.287916 4.839503 5.432042 4.428479 3.661628 20 H 3.119700 4.470269 5.614834 2.495220 4.403679 21 H 3.301250 3.910891 4.721456 4.053271 4.820512 22 H 4.686972 3.085306 3.327989 4.818061 4.060341 23 H 5.592180 2.950938 3.106656 4.406675 2.493336 16 17 18 19 20 16 H 0.000000 17 H 1.801035 0.000000 18 H 2.288490 2.900790 0.000000 19 H 2.901262 2.260203 1.800909 0.000000 20 H 2.495949 2.598066 4.173536 4.218961 0.000000 21 H 4.310061 3.825585 4.931934 4.506575 2.505147 22 H 4.932190 4.505293 4.311095 3.824327 4.307042 23 H 4.174035 4.217835 2.496236 2.595466 4.889691 21 22 23 21 H 0.000000 22 H 2.510022 0.000000 23 H 4.307630 2.506805 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 -0.839021 0.687174 1.442016 2 6 0 -0.850520 -0.711213 1.430076 3 6 0 -1.315003 -1.356340 0.286449 4 6 0 -2.407578 -0.744321 -0.521165 5 6 0 -2.394233 0.778825 -0.509161 6 6 0 -1.290337 1.358695 0.307342 7 8 0 2.153327 -0.007134 0.219441 8 6 0 0.274671 -0.700197 -1.030848 9 6 0 0.279684 0.707136 -1.022738 10 6 0 1.460559 -1.142933 -0.246084 11 8 0 1.936304 -2.225470 0.056433 12 6 0 1.471370 1.136488 -0.240750 13 8 0 1.960150 2.214052 0.058785 14 1 0 -0.141682 -1.339796 -1.812966 15 1 0 -0.138334 1.356543 -1.797048 16 1 0 -2.361228 -1.119239 -1.578122 17 1 0 -3.385418 -1.107424 -0.096697 18 1 0 -2.341445 1.169097 -1.560307 19 1 0 -3.365400 1.152621 -0.078917 20 1 0 -1.173592 -2.443527 0.172748 21 1 0 -0.356659 -1.277717 2.234123 22 1 0 -0.338007 1.232137 2.256472 23 1 0 -1.134026 2.445841 0.212616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574520 0.8588406 0.6513529 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 468.6614427229 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) = -0.514905621679E-01 A.U. after 14 cycles Convg = 0.9634D-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 -0.000349843 0.000604347 -0.000946733 2 6 -0.000094621 -0.000446432 0.001345548 3 6 0.000279538 0.000008585 0.000251738 4 6 -0.000156563 0.000029010 0.000189414 5 6 -0.000140434 0.000136067 -0.000236042 6 6 0.000409717 -0.000581485 -0.000361934 7 8 0.000040114 0.000124278 -0.000193113 8 6 0.000613929 0.000463582 -0.000987395 9 6 -0.001296547 -0.000126312 0.001350160 10 6 0.000282805 -0.000180517 0.000013705 11 8 -0.000040870 0.000119461 0.000054978 12 6 0.000409018 0.000117740 -0.000074122 13 8 0.000078866 -0.000090309 -0.000056107 14 1 -0.000185456 -0.000328978 -0.000180437 15 1 0.000263586 -0.000057322 -0.000127874 16 1 -0.000012274 0.000007876 0.000029477 17 1 -0.000009832 -0.000001900 0.000033095 18 1 -0.000057563 -0.000054482 -0.000033969 19 1 0.000015902 -0.000007253 -0.000063243 20 1 -0.000075725 0.000151691 -0.000013080 21 1 -0.000002060 -0.000043989 0.000028066 22 1 -0.000039754 0.000064370 -0.000054427 23 1 0.000068065 0.000091972 0.000032295 ------------------------------------------------------------------- Cartesian Forces: Max 0.001350160 RMS 0.000383465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001184185 RMS 0.000153955 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 27 28 29 31 32 35 36 37 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 --- -0.04436 0.00081 0.00705 0.00818 0.00859 Eigenvalues --- 0.00937 0.01105 0.01341 0.01476 0.01854 Eigenvalues --- 0.02055 0.02272 0.02384 0.02662 0.03023 Eigenvalues --- 0.03293 0.03380 0.03573 0.03833 0.03989 Eigenvalues --- 0.04173 0.04461 0.04502 0.04800 0.04897 Eigenvalues --- 0.05577 0.06970 0.07708 0.07915 0.08479 Eigenvalues --- 0.10146 0.10568 0.11229 0.11446 0.12002 Eigenvalues --- 0.13294 0.14619 0.15632 0.16376 0.22313 Eigenvalues --- 0.26455 0.32712 0.33208 0.35589 0.35949 Eigenvalues --- 0.37453 0.38004 0.39967 0.40139 0.40458 Eigenvalues --- 0.40837 0.40958 0.41546 0.41791 0.44001 Eigenvalues --- 0.46057 0.47195 0.48075 0.54015 0.64899 Eigenvalues --- 0.72306 1.19667 1.20769 Eigenvectors required to have negative eigenvalues: R8 R16 R3 D17 A54 1 -0.52411 -0.41052 0.18137 -0.16059 0.14866 D50 D20 D7 D23 D78 1 -0.14850 -0.14780 0.14671 0.14626 0.14066 RFO step: Lambda0=3.570515288D-08 Lambda=-4.13120349D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00651386 RMS(Int)= 0.00002905 Iteration 2 RMS(Cart)= 0.00003275 RMS(Int)= 0.00001122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64276 -0.00118 0.00000 -0.00539 -0.00538 2.63738 R2 2.63352 -0.00029 0.00000 -0.00139 -0.00139 2.63213 R3 6.38899 -0.00016 0.00000 -0.00037 -0.00037 6.38863 R4 2.07985 -0.00008 0.00000 0.00021 0.00021 2.08005 R5 2.63196 0.00006 0.00000 0.00138 0.00139 2.63335 R6 2.07983 -0.00001 0.00000 0.00018 0.00018 2.08001 R7 2.81596 0.00012 0.00000 0.00152 0.00152 2.81748 R8 4.09372 -0.00032 0.00000 -0.02616 -0.02616 4.06755 R9 2.08290 0.00007 0.00000 0.00057 0.00057 2.08347 R10 2.87853 -0.00029 0.00000 -0.00070 -0.00071 2.87782 R11 2.12110 0.00001 0.00000 -0.00021 -0.00021 2.12089 R12 2.12809 -0.00002 0.00000 0.00008 0.00008 2.12817 R13 2.81659 0.00021 0.00000 -0.00013 -0.00014 2.81645 R14 2.12122 -0.00002 0.00000 0.00009 0.00009 2.12131 R15 2.12793 0.00000 0.00000 0.00012 0.00012 2.12805 R16 4.07875 0.00014 0.00000 0.02208 0.02206 4.10080 R17 4.53360 0.00012 0.00000 0.00774 0.00776 4.54136 R18 2.08324 0.00001 0.00000 -0.00011 -0.00011 2.08313 R19 2.66356 -0.00012 0.00000 -0.00228 -0.00228 2.66129 R20 2.66224 0.00017 0.00000 0.00127 0.00127 2.66351 R21 2.65954 0.00083 0.00000 0.00303 0.00303 2.66257 R22 2.81449 0.00017 0.00000 0.00056 0.00056 2.81505 R23 2.06503 0.00006 0.00000 0.00075 0.00075 2.06578 R24 2.81307 0.00045 0.00000 0.00096 0.00096 2.81402 R25 2.06666 -0.00024 0.00000 -0.00263 -0.00263 2.06403 R26 2.30650 -0.00003 0.00000 0.00007 0.00007 2.30658 R27 2.30653 0.00000 0.00000 0.00003 0.00003 2.30656 A1 2.06260 0.00017 0.00000 0.00145 0.00144 2.06404 A2 1.76348 0.00012 0.00000 -0.00054 -0.00054 1.76294 A3 2.10038 -0.00015 0.00000 -0.00057 -0.00057 2.09981 A4 2.10755 -0.00001 0.00000 -0.00081 -0.00081 2.10674 A5 2.11365 -0.00002 0.00000 -0.00111 -0.00112 2.11254 A6 2.06339 0.00016 0.00000 -0.00073 -0.00074 2.06265 A7 2.09990 -0.00011 0.00000 0.00085 0.00085 2.10075 A8 2.10726 -0.00004 0.00000 -0.00022 -0.00021 2.10705 A9 2.09359 -0.00012 0.00000 -0.00334 -0.00339 2.09020 A10 1.68533 0.00005 0.00000 0.00670 0.00671 1.69205 A11 2.09300 0.00015 0.00000 0.00209 0.00209 2.09510 A12 1.65497 0.00015 0.00000 0.00524 0.00525 1.66022 A13 2.03004 -0.00004 0.00000 -0.00120 -0.00119 2.02884 A14 1.71316 -0.00019 0.00000 -0.00581 -0.00581 1.70734 A15 1.98230 -0.00007 0.00000 -0.00073 -0.00077 1.98153 A16 1.92079 0.00004 0.00000 0.00129 0.00130 1.92209 A17 1.87543 0.00004 0.00000 -0.00104 -0.00103 1.87440 A18 1.91884 0.00008 0.00000 0.00096 0.00097 1.91980 A19 1.90397 -0.00008 0.00000 -0.00072 -0.00071 1.90326 A20 1.85781 0.00000 0.00000 0.00023 0.00022 1.85803 A21 1.98213 -0.00008 0.00000 -0.00066 -0.00070 1.98143 A22 1.91845 0.00004 0.00000 0.00049 0.00050 1.91895 A23 1.90433 -0.00004 0.00000 -0.00010 -0.00009 1.90424 A24 1.92079 0.00007 0.00000 0.00050 0.00051 1.92130 A25 1.87581 0.00003 0.00000 0.00045 0.00046 1.87627 A26 1.85765 -0.00002 0.00000 -0.00071 -0.00071 1.85694 A27 2.09257 -0.00003 0.00000 0.00310 0.00307 2.09564 A28 1.69181 0.00004 0.00000 -0.00246 -0.00246 1.68935 A29 2.09351 0.00000 0.00000 -0.00022 -0.00024 2.09328 A30 1.65461 0.00003 0.00000 -0.00662 -0.00662 1.64799 A31 1.44524 0.00004 0.00000 -0.00451 -0.00449 1.44075 A32 2.02819 0.00004 0.00000 0.00140 0.00138 2.02957 A33 1.71288 -0.00009 0.00000 -0.00182 -0.00182 1.71106 A34 1.42774 -0.00002 0.00000 -0.00158 -0.00158 1.42616 A35 1.88424 0.00014 0.00000 0.00027 0.00027 1.88450 A36 1.87757 -0.00015 0.00000 0.00613 0.00612 1.88369 A37 1.74553 0.00016 0.00000 0.00112 0.00112 1.74665 A38 1.54914 -0.00010 0.00000 -0.00220 -0.00219 1.54696 A39 1.86647 0.00000 0.00000 0.00096 0.00095 1.86742 A40 2.20281 0.00004 0.00000 -0.00430 -0.00430 2.19851 A41 2.10192 0.00002 0.00000 0.00100 0.00099 2.10292 A42 1.87845 -0.00019 0.00000 -0.00752 -0.00752 1.87094 A43 1.74318 0.00016 0.00000 0.00100 0.00098 1.74416 A44 1.86952 -0.00028 0.00000 -0.00236 -0.00238 1.86713 A45 2.19982 0.00012 0.00000 0.00594 0.00591 2.20573 A46 2.10209 0.00016 0.00000 0.00301 0.00297 2.10506 A47 1.90269 0.00009 0.00000 0.00014 0.00013 1.90282 A48 2.02780 -0.00003 0.00000 0.00142 0.00142 2.02922 A49 2.35267 -0.00006 0.00000 -0.00158 -0.00159 2.35108 A50 1.90178 0.00005 0.00000 0.00108 0.00107 1.90286 A51 2.02935 -0.00011 0.00000 -0.00203 -0.00203 2.02732 A52 2.35199 0.00006 0.00000 0.00099 0.00099 2.35298 A53 1.44977 -0.00008 0.00000 -0.00021 -0.00023 1.44955 A54 5.07870 -0.00011 0.00000 -0.01160 -0.01161 5.06709 D1 -0.00246 0.00005 0.00000 0.00539 0.00539 0.00293 D2 2.97028 0.00008 0.00000 0.00467 0.00467 2.97495 D3 -0.59454 -0.00003 0.00000 0.00232 0.00231 -0.59223 D4 2.37820 0.00000 0.00000 0.00160 0.00159 2.37979 D5 -2.97503 0.00001 0.00000 0.00503 0.00503 -2.97000 D6 -0.00229 0.00004 0.00000 0.00431 0.00431 0.00202 D7 0.58964 -0.00002 0.00000 -0.00713 -0.00714 0.58250 D8 -1.14913 -0.00008 0.00000 0.00145 0.00145 -1.14768 D9 -2.95683 0.00001 0.00000 0.00520 0.00519 -2.95165 D10 -2.72170 0.00001 0.00000 -0.00675 -0.00675 -2.72846 D11 1.82271 -0.00005 0.00000 0.00184 0.00184 1.82455 D12 0.01501 0.00004 0.00000 0.00558 0.00558 0.02059 D13 -0.00539 0.00000 0.00000 0.00605 0.00603 0.00064 D14 -1.87877 0.00026 0.00000 0.00758 0.00758 -1.87119 D15 2.18197 -0.00010 0.00000 0.00364 0.00363 2.18560 D16 0.30859 0.00016 0.00000 0.00517 0.00518 0.31377 D17 -0.58575 -0.00003 0.00000 -0.00932 -0.00931 -0.59506 D18 1.14976 0.00015 0.00000 0.00016 0.00015 1.14991 D19 2.95364 -0.00001 0.00000 -0.00203 -0.00201 2.95163 D20 2.72543 -0.00005 0.00000 -0.00870 -0.00870 2.71674 D21 -1.82224 0.00013 0.00000 0.00078 0.00077 -1.82147 D22 -0.01836 -0.00003 0.00000 -0.00141 -0.00140 -0.01976 D23 0.56127 -0.00010 0.00000 0.01553 0.01553 0.57680 D24 2.72095 -0.00002 0.00000 0.01725 0.01724 2.73819 D25 -1.54620 0.00002 0.00000 0.01761 0.01761 -1.52859 D26 -1.19153 -0.00022 0.00000 0.00518 0.00519 -1.18634 D27 0.96816 -0.00014 0.00000 0.00690 0.00690 0.97506 D28 2.98419 -0.00010 0.00000 0.00727 0.00727 2.99147 D29 -2.96426 -0.00007 0.00000 0.00924 0.00926 -2.95500 D30 -0.80457 0.00001 0.00000 0.01096 0.01097 -0.79361 D31 1.21146 0.00004 0.00000 0.01133 0.01134 1.22280 D32 -1.01011 0.00010 0.00000 0.00319 0.00319 -1.00692 D33 0.93572 0.00012 0.00000 0.00663 0.00663 0.94235 D34 3.04244 0.00013 0.00000 0.00731 0.00731 3.04975 D35 1.10063 0.00002 0.00000 0.00187 0.00188 1.10251 D36 3.04646 0.00003 0.00000 0.00531 0.00532 3.05178 D37 -1.13000 0.00005 0.00000 0.00599 0.00600 -1.12400 D38 -3.13210 -0.00003 0.00000 0.00073 0.00074 -3.13136 D39 -1.18627 -0.00001 0.00000 0.00417 0.00418 -1.18209 D40 0.92045 0.00000 0.00000 0.00485 0.00485 0.92531 D41 0.00068 0.00000 0.00000 -0.01737 -0.01737 -0.01669 D42 2.16101 0.00007 0.00000 -0.01682 -0.01682 2.14419 D43 -2.09127 0.00005 0.00000 -0.01745 -0.01745 -2.10872 D44 -2.16007 -0.00005 0.00000 -0.01927 -0.01926 -2.17933 D45 0.00026 0.00001 0.00000 -0.01871 -0.01871 -0.01845 D46 2.03117 -0.00001 0.00000 -0.01934 -0.01934 2.01183 D47 2.09200 -0.00005 0.00000 -0.01967 -0.01967 2.07233 D48 -2.03085 0.00002 0.00000 -0.01912 -0.01912 -2.04997 D49 0.00005 -0.00001 0.00000 -0.01974 -0.01974 -0.01969 D50 -0.56329 0.00005 0.00000 0.01408 0.01409 -0.54920 D51 1.19666 0.00011 0.00000 0.00782 0.00781 1.20448 D52 1.62192 0.00003 0.00000 0.00713 0.00712 1.62904 D53 2.96854 0.00003 0.00000 0.00259 0.00258 2.97112 D54 -2.72234 0.00000 0.00000 0.01353 0.01354 -2.70880 D55 -0.96239 0.00006 0.00000 0.00727 0.00727 -0.95512 D56 -0.53713 -0.00002 0.00000 0.00658 0.00658 -0.53056 D57 0.80949 -0.00002 0.00000 0.00203 0.00203 0.81152 D58 1.54478 -0.00003 0.00000 0.01386 0.01386 1.55864 D59 -2.97845 0.00003 0.00000 0.00760 0.00759 -2.97086 D60 -2.55320 -0.00005 0.00000 0.00690 0.00690 -2.54630 D61 -1.20657 -0.00005 0.00000 0.00236 0.00235 -1.20422 D62 0.99825 -0.00018 0.00000 0.00102 0.00102 0.99927 D63 -0.95023 0.00012 0.00000 0.00556 0.00556 -0.94466 D64 -1.11248 -0.00016 0.00000 -0.00045 -0.00045 -1.11293 D65 -3.06095 0.00014 0.00000 0.00408 0.00409 -3.05686 D66 3.12226 -0.00019 0.00000 -0.00022 -0.00024 3.12203 D67 1.17379 0.00011 0.00000 0.00431 0.00431 1.17810 D68 -0.00834 0.00006 0.00000 -0.00064 -0.00064 -0.00898 D69 3.12738 0.00004 0.00000 -0.00465 -0.00465 3.12273 D70 0.01184 -0.00008 0.00000 -0.00541 -0.00542 0.00643 D71 -3.11986 -0.00012 0.00000 -0.00865 -0.00865 -3.12851 D72 0.00662 0.00010 0.00000 -0.00250 -0.00250 0.00412 D73 1.86764 0.00008 0.00000 -0.00551 -0.00549 1.86215 D74 -1.76959 0.00013 0.00000 0.00844 0.00847 -1.76111 D75 -1.85540 -0.00002 0.00000 -0.00670 -0.00671 -1.86211 D76 0.00562 -0.00004 0.00000 -0.00970 -0.00970 -0.00408 D77 2.65158 0.00001 0.00000 0.00424 0.00427 2.65584 D78 1.78266 -0.00013 0.00000 -0.00248 -0.00250 1.78016 D79 -2.63951 -0.00015 0.00000 -0.00548 -0.00549 -2.64500 D80 0.00645 -0.00010 0.00000 0.00846 0.00848 0.01492 D81 -1.95302 0.00008 0.00000 -0.00071 -0.00070 -1.95372 D82 1.19599 0.00011 0.00000 0.00434 0.00435 1.20034 D83 0.00146 -0.00001 0.00000 0.00672 0.00673 0.00819 D84 -3.13271 0.00001 0.00000 0.01178 0.01178 -3.12093 D85 2.68108 0.00010 0.00000 0.00098 0.00099 2.68207 D86 -0.45309 0.00012 0.00000 0.00604 0.00604 -0.44706 D87 1.94449 -0.00016 0.00000 0.00113 0.00113 1.94562 D88 -1.20959 -0.00011 0.00000 0.00520 0.00520 -1.20440 D89 -0.01096 0.00007 0.00000 0.00968 0.00968 -0.00128 D90 3.11814 0.00012 0.00000 0.01375 0.01374 3.13188 D91 -2.69020 0.00004 0.00000 -0.00445 -0.00444 -2.69465 D92 0.43889 0.00008 0.00000 -0.00038 -0.00038 0.43852 Item Value Threshold Converged? Maximum Force 0.001184 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.024763 0.001800 NO RMS Displacement 0.006515 0.001200 NO Predicted change in Energy=-2.079996D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341683 -0.960422 1.048957 2 6 0 -0.216804 -0.513140 -0.267155 3 6 0 -1.242927 0.266431 -0.797445 4 6 0 -2.653385 0.012397 -0.386354 5 6 0 -2.790532 -0.465575 1.053052 6 6 0 -1.486036 -0.606779 1.759913 7 8 0 1.190974 1.953966 1.440306 8 6 0 -0.970298 1.967990 0.492299 9 6 0 -1.098792 1.527466 1.824448 10 6 0 0.475850 2.240890 0.261511 11 8 0 1.132462 2.650116 -0.682537 12 6 0 0.268348 1.522738 2.414680 13 8 0 0.731858 1.245754 3.509327 14 1 0 -1.733442 2.495555 -0.085887 15 1 0 -1.979172 1.638237 2.461346 16 1 0 -3.273993 0.933872 -0.545552 17 1 0 -3.068540 -0.774990 -1.076246 18 1 0 -3.465259 0.226606 1.623792 19 1 0 -3.290625 -1.474531 1.060320 20 1 0 -1.101512 0.783986 -1.760617 21 1 0 0.733601 -0.635742 -0.808660 22 1 0 0.510330 -1.437833 1.556629 23 1 0 -1.536454 -0.787180 2.846226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395639 0.000000 3 C 2.393034 1.393509 0.000000 4 C 2.889717 2.495461 1.490947 0.000000 5 C 2.498350 2.892972 2.520963 1.522877 0.000000 6 C 1.392863 2.393476 2.713241 2.520425 1.490402 7 O 3.315999 3.314193 3.712031 4.678192 4.675097 8 C 3.046412 2.701950 2.152457 2.725648 3.090297 9 C 2.713704 3.052340 2.912955 3.098361 2.725665 10 C 3.396591 2.888587 2.823839 3.895898 4.315175 11 O 4.266985 3.463993 3.367140 4.623627 5.301856 12 C 2.898866 3.401825 3.765635 4.320121 3.894120 13 O 3.474640 4.272644 4.838092 5.306352 4.622679 14 H 3.894695 3.374211 2.390798 2.665080 3.344086 15 H 3.380717 3.896035 3.611597 3.347733 2.658501 16 H 3.837871 3.393782 2.152709 1.122325 2.178926 17 H 3.462171 2.975835 2.120177 1.126181 2.169548 18 H 3.390604 3.830844 3.286751 2.178466 1.122549 19 H 2.993442 3.483509 3.267309 2.170229 1.126116 20 H 3.393230 2.166950 1.102525 2.211846 3.511542 21 H 2.170805 1.100694 2.172718 3.474205 3.989290 22 H 1.100717 2.170247 3.394126 3.985906 3.477724 23 H 2.165102 3.392598 3.804286 3.512326 2.211700 6 7 8 9 10 6 C 0.000000 7 O 3.718326 0.000000 8 C 2.915865 2.360088 0.000000 9 C 2.170052 2.360614 1.408969 0.000000 10 C 3.768743 1.408292 1.489658 2.330502 0.000000 11 O 4.840399 2.234840 2.503425 3.538900 1.220587 12 C 2.835742 1.409468 2.329816 1.489117 2.279239 13 O 3.378074 2.234546 3.538561 2.503889 3.406485 14 H 3.618379 3.342872 1.093166 2.233687 2.250891 15 H 2.403183 3.345450 2.236897 1.092235 3.351058 16 H 3.299327 4.992009 2.730118 3.271200 4.052279 17 H 3.252139 5.650106 3.793006 4.194668 4.842295 18 H 2.151832 4.969702 3.246155 2.707889 4.630927 19 H 2.121075 5.655414 4.190169 3.794734 5.350586 20 H 3.804762 4.107341 2.548473 3.661347 2.949515 21 H 3.394877 3.460292 3.372712 3.869159 3.080051 22 H 2.171970 3.461374 3.863249 3.384376 3.900195 23 H 1.102344 4.114530 3.667761 2.567716 4.460865 11 12 13 14 15 11 O 0.000000 12 C 3.407408 0.000000 13 O 4.438968 1.220579 0.000000 14 H 2.931431 3.347592 4.534895 0.000000 15 H 4.537639 2.250970 2.932915 2.698847 0.000000 16 H 4.730867 4.653806 5.708428 2.241304 3.348750 17 H 5.434591 5.347985 6.289190 3.668755 4.418705 18 H 5.686087 4.030544 4.712716 3.327209 2.214193 19 H 6.293962 4.846050 5.438561 4.415902 3.656789 20 H 3.104084 4.455937 5.598820 2.476596 4.396021 21 H 3.312380 3.907098 4.710099 4.051386 4.819031 22 H 4.702366 3.091891 3.326220 4.817045 4.059353 23 H 5.602703 2.962982 3.117333 4.405955 2.495352 16 17 18 19 20 16 H 0.000000 17 H 1.801127 0.000000 18 H 2.289729 2.907024 0.000000 19 H 2.894738 2.259114 1.800518 0.000000 20 H 2.493697 2.601533 4.165597 4.225021 0.000000 21 H 4.312044 3.814088 4.928579 4.515644 2.507885 22 H 4.936117 4.492183 4.310473 3.833396 4.305652 23 H 4.181533 4.211084 2.498479 2.595964 4.886793 21 22 23 21 H 0.000000 22 H 2.507547 0.000000 23 H 4.305145 2.505142 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 -0.847919 0.693304 1.440098 2 6 0 -0.846730 -0.702322 1.434273 3 6 0 -1.300015 -1.356038 0.290133 4 6 0 -2.402771 -0.758322 -0.515837 5 6 0 -2.397805 0.764546 -0.518097 6 6 0 -1.305110 1.357163 0.304169 7 8 0 2.155149 -0.001150 0.217329 8 6 0 0.274499 -0.702672 -1.024056 9 6 0 0.279008 0.706282 -1.028517 10 6 0 1.464760 -1.139422 -0.242001 11 8 0 1.945958 -2.220431 0.057505 12 6 0 1.468528 1.139812 -0.244576 13 8 0 1.952106 2.218533 0.059279 14 1 0 -0.144081 -1.345817 -1.802623 15 1 0 -0.144432 1.353028 -1.800136 16 1 0 -2.364021 -1.143811 -1.569170 17 1 0 -3.374744 -1.122066 -0.078524 18 1 0 -2.337086 1.145758 -1.572187 19 1 0 -3.375401 1.136934 -0.101239 20 1 0 -1.147834 -2.442261 0.178239 21 1 0 -0.351456 -1.261676 2.242576 22 1 0 -0.351671 1.245851 2.252506 23 1 0 -1.153654 2.444459 0.204117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576671 0.8583289 0.6512618 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 468.6532582527 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) = -0.514823877450E-01 A.U. after 14 cycles Convg = 0.3887D-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 -0.000072191 -0.000602918 0.001252549 2 6 0.000565158 0.000381093 -0.001200406 3 6 -0.000511830 0.000308540 -0.000214574 4 6 0.000046467 -0.000121486 -0.000184771 5 6 0.000015630 -0.000199065 0.000021822 6 6 -0.000112590 0.000701898 0.000449418 7 8 0.000005393 -0.000160366 0.000177663 8 6 -0.000474828 0.000371377 0.000272034 9 6 0.001065493 -0.001206591 -0.000566821 10 6 -0.000169676 0.000322130 0.000039000 11 8 0.000038465 -0.000097396 -0.000036987 12 6 -0.000174385 0.000033290 -0.000073439 13 8 -0.000093658 0.000064040 0.000002306 14 1 0.000016812 0.000203470 0.000008836 15 1 -0.000120300 0.000305873 0.000118174 16 1 0.000062036 0.000025987 0.000091558 17 1 -0.000049705 0.000051828 -0.000024411 18 1 -0.000019853 -0.000072146 -0.000004797 19 1 0.000040235 -0.000010033 -0.000060165 20 1 0.000049571 -0.000290226 -0.000081773 21 1 0.000007960 0.000047949 -0.000017515 22 1 -0.000047342 -0.000093769 0.000047108 23 1 -0.000066862 0.000036520 -0.000014809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001252549 RMS 0.000360297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001292004 RMS 0.000138906 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 27 28 31 32 35 36 37 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 --- -0.04404 -0.00062 0.00724 0.00817 0.00860 Eigenvalues --- 0.00969 0.01110 0.01314 0.01518 0.01858 Eigenvalues --- 0.02095 0.02255 0.02327 0.02690 0.03021 Eigenvalues --- 0.03319 0.03452 0.03579 0.03814 0.03994 Eigenvalues --- 0.04190 0.04470 0.04487 0.04845 0.04908 Eigenvalues --- 0.05576 0.06934 0.07709 0.07914 0.08480 Eigenvalues --- 0.10144 0.10515 0.11234 0.11441 0.12015 Eigenvalues --- 0.13288 0.14608 0.15605 0.16384 0.22393 Eigenvalues --- 0.26483 0.32712 0.33202 0.35658 0.35945 Eigenvalues --- 0.37501 0.38017 0.39968 0.40139 0.40471 Eigenvalues --- 0.40836 0.40939 0.41551 0.41796 0.44010 Eigenvalues --- 0.46055 0.47212 0.48042 0.54045 0.64949 Eigenvalues --- 0.72266 1.19666 1.20769 Eigenvectors required to have negative eigenvalues: R8 R16 R3 D17 A54 1 -0.53113 -0.40053 0.18677 -0.16075 0.15008 D20 D50 D78 D7 D23 1 -0.14917 -0.14819 0.14378 0.14302 0.14236 RFO step: Lambda0=1.577012805D-09 Lambda=-6.21317353D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05840108 RMS(Int)= 0.00226217 Iteration 2 RMS(Cart)= 0.00271186 RMS(Int)= 0.00058266 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00058265 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63738 0.00129 0.00000 -0.00735 -0.00700 2.63037 R2 2.63213 0.00004 0.00000 -0.00521 -0.00499 2.62714 R3 6.38863 -0.00001 0.00000 -0.00157 -0.00155 6.38708 R4 2.08005 0.00003 0.00000 -0.00047 -0.00047 2.07959 R5 2.63335 0.00031 0.00000 -0.00458 -0.00441 2.62894 R6 2.08001 0.00001 0.00000 0.00057 0.00057 2.08058 R7 2.81748 -0.00003 0.00000 0.00075 0.00049 2.81797 R8 4.06755 0.00032 0.00000 0.04445 0.04437 4.11192 R9 2.08347 -0.00006 0.00000 0.00037 0.00037 2.08384 R10 2.87782 0.00022 0.00000 0.00004 -0.00016 2.87766 R11 2.12089 -0.00003 0.00000 0.00166 0.00166 2.12255 R12 2.12817 0.00000 0.00000 -0.00093 -0.00093 2.12725 R13 2.81645 0.00008 0.00000 0.00026 0.00035 2.81681 R14 2.12131 -0.00003 0.00000 -0.00131 -0.00131 2.12000 R15 2.12805 -0.00001 0.00000 0.00074 0.00074 2.12879 R16 4.10080 -0.00023 0.00000 -0.03039 -0.03070 4.07010 R17 4.54136 -0.00013 0.00000 -0.00385 -0.00373 4.53763 R18 2.08313 -0.00002 0.00000 0.00039 0.00039 2.08352 R19 2.66129 0.00018 0.00000 -0.00148 -0.00123 2.66005 R20 2.66351 -0.00009 0.00000 0.00120 0.00148 2.66499 R21 2.66257 -0.00007 0.00000 0.00564 0.00518 2.66774 R22 2.81505 -0.00005 0.00000 -0.00445 -0.00458 2.81047 R23 2.06578 0.00008 0.00000 -0.00141 -0.00141 2.06438 R24 2.81402 -0.00033 0.00000 0.00629 0.00623 2.82026 R25 2.06403 0.00029 0.00000 -0.00671 -0.00650 2.05753 R26 2.30658 0.00002 0.00000 0.00024 0.00024 2.30682 R27 2.30656 -0.00005 0.00000 -0.00012 -0.00012 2.30644 A1 2.06404 -0.00011 0.00000 -0.00059 -0.00110 2.06294 A2 1.76294 -0.00005 0.00000 -0.00187 -0.00245 1.76049 A3 2.09981 0.00008 0.00000 -0.00209 -0.00187 2.09794 A4 2.10674 0.00002 0.00000 0.00286 0.00315 2.10989 A5 2.11254 0.00000 0.00000 0.00634 0.00667 2.11921 A6 2.06265 -0.00017 0.00000 0.00360 0.00272 2.06537 A7 2.10075 0.00012 0.00000 -0.00103 -0.00058 2.10017 A8 2.10705 0.00005 0.00000 -0.00302 -0.00261 2.10443 A9 2.09020 0.00001 0.00000 0.02269 0.02107 2.11127 A10 1.69205 -0.00006 0.00000 -0.02416 -0.02373 1.66832 A11 2.09510 -0.00011 0.00000 0.00499 0.00463 2.09973 A12 1.66022 -0.00002 0.00000 -0.02361 -0.02394 1.63627 A13 2.02884 0.00007 0.00000 -0.00550 -0.00533 2.02352 A14 1.70734 0.00015 0.00000 -0.00840 -0.00821 1.69913 A15 1.98153 0.00008 0.00000 0.00240 -0.00128 1.98025 A16 1.92209 -0.00003 0.00000 -0.00789 -0.00688 1.91520 A17 1.87440 -0.00001 0.00000 0.00944 0.01067 1.88507 A18 1.91980 -0.00009 0.00000 -0.00071 0.00040 1.92020 A19 1.90326 0.00003 0.00000 0.00111 0.00213 1.90540 A20 1.85803 0.00002 0.00000 -0.00447 -0.00500 1.85303 A21 1.98143 0.00015 0.00000 -0.00316 -0.00650 1.97493 A22 1.91895 -0.00010 0.00000 0.00133 0.00232 1.92127 A23 1.90424 -0.00001 0.00000 -0.00018 0.00082 1.90506 A24 1.92130 -0.00004 0.00000 0.00704 0.00825 1.92955 A25 1.87627 -0.00003 0.00000 -0.00942 -0.00865 1.86762 A26 1.85694 0.00002 0.00000 0.00459 0.00407 1.86101 A27 2.09564 -0.00002 0.00000 -0.01044 -0.01179 2.08384 A28 1.68935 -0.00003 0.00000 0.00296 0.00333 1.69267 A29 2.09328 -0.00004 0.00000 -0.00417 -0.00401 2.08927 A30 1.64799 0.00001 0.00000 0.02848 0.02810 1.67609 A31 1.44075 0.00004 0.00000 0.01041 0.01081 1.45156 A32 2.02957 0.00004 0.00000 0.00046 0.00088 2.03045 A33 1.71106 0.00007 0.00000 0.00608 0.00612 1.71718 A34 1.42616 -0.00003 0.00000 0.02306 0.02316 1.44932 A35 1.88450 -0.00002 0.00000 0.00103 0.00110 1.88560 A36 1.88369 -0.00006 0.00000 -0.01679 -0.01781 1.86588 A37 1.74665 -0.00002 0.00000 0.02977 0.03021 1.77686 A38 1.54696 0.00012 0.00000 -0.03127 -0.03072 1.51624 A39 1.86742 -0.00006 0.00000 0.00674 0.00698 1.87439 A40 2.19851 0.00002 0.00000 0.00896 0.00823 2.20674 A41 2.10292 0.00002 0.00000 -0.00447 -0.00425 2.09867 A42 1.87094 0.00028 0.00000 0.01273 0.01163 1.88257 A43 1.74416 -0.00008 0.00000 -0.01594 -0.01527 1.72889 A44 1.86713 0.00015 0.00000 -0.00847 -0.00843 1.85871 A45 2.20573 -0.00014 0.00000 0.00041 0.00047 2.20620 A46 2.10506 -0.00010 0.00000 0.00193 0.00178 2.10684 A47 1.90282 -0.00007 0.00000 -0.00152 -0.00187 1.90095 A48 2.02922 0.00001 0.00000 0.00098 0.00115 2.03038 A49 2.35108 0.00006 0.00000 0.00052 0.00070 2.35178 A50 1.90286 0.00000 0.00000 0.00232 0.00208 1.90493 A51 2.02732 0.00008 0.00000 -0.00159 -0.00147 2.02585 A52 2.35298 -0.00008 0.00000 -0.00074 -0.00062 2.35236 A53 1.44955 0.00011 0.00000 0.02589 0.02638 1.47592 A54 5.06709 0.00015 0.00000 0.04607 0.04545 5.11254 D1 0.00293 -0.00007 0.00000 0.02076 0.02089 0.02381 D2 2.97495 -0.00005 0.00000 0.01748 0.01754 2.99249 D3 -0.59223 -0.00003 0.00000 0.02469 0.02486 -0.56738 D4 2.37979 -0.00001 0.00000 0.02141 0.02151 2.40130 D5 -2.97000 -0.00004 0.00000 0.01926 0.01934 -2.95066 D6 0.00202 -0.00002 0.00000 0.01597 0.01599 0.01801 D7 0.58250 0.00006 0.00000 0.01469 0.01419 0.59669 D8 -1.14768 0.00006 0.00000 -0.01834 -0.01813 -1.16581 D9 -2.95165 0.00001 0.00000 -0.02628 -0.02637 -2.97802 D10 -2.72846 0.00003 0.00000 0.01570 0.01524 -2.71322 D11 1.82455 0.00004 0.00000 -0.01733 -0.01709 1.80747 D12 0.02059 -0.00001 0.00000 -0.02528 -0.02533 -0.00474 D13 0.00064 0.00005 0.00000 -0.06196 -0.06196 -0.06133 D14 -1.87119 -0.00006 0.00000 -0.05498 -0.05506 -1.92626 D15 2.18560 0.00009 0.00000 -0.05921 -0.05901 2.12659 D16 0.31377 -0.00001 0.00000 -0.05222 -0.05211 0.26166 D17 -0.59506 0.00002 0.00000 0.03577 0.03647 -0.55859 D18 1.14991 -0.00004 0.00000 -0.00140 -0.00191 1.14800 D19 2.95163 0.00008 0.00000 -0.02508 -0.02520 2.92642 D20 2.71674 0.00000 0.00000 0.03886 0.03962 2.75636 D21 -1.82147 -0.00006 0.00000 0.00169 0.00124 -1.82023 D22 -0.01976 0.00006 0.00000 -0.02199 -0.02205 -0.04181 D23 0.57680 0.00007 0.00000 -0.13077 -0.13102 0.44578 D24 2.73819 -0.00002 0.00000 -0.13601 -0.13668 2.60151 D25 -1.52859 -0.00001 0.00000 -0.14019 -0.14034 -1.66892 D26 -1.18634 0.00015 0.00000 -0.09294 -0.09243 -1.27877 D27 0.97506 0.00006 0.00000 -0.09819 -0.09810 0.87696 D28 2.99147 0.00007 0.00000 -0.10236 -0.10175 2.88971 D29 -2.95500 -0.00003 0.00000 -0.07010 -0.06999 -3.02499 D30 -0.79361 -0.00011 0.00000 -0.07534 -0.07565 -0.86926 D31 1.22280 -0.00011 0.00000 -0.07952 -0.07930 1.14350 D32 -1.00692 -0.00004 0.00000 -0.05998 -0.05977 -1.06669 D33 0.94235 -0.00013 0.00000 -0.04548 -0.04547 0.89688 D34 3.04975 -0.00009 0.00000 -0.05373 -0.05393 2.99582 D35 1.10251 -0.00004 0.00000 -0.04568 -0.04624 1.05627 D36 3.05178 -0.00013 0.00000 -0.03117 -0.03195 3.01984 D37 -1.12400 -0.00009 0.00000 -0.03943 -0.04040 -1.16441 D38 -3.13136 0.00006 0.00000 -0.05751 -0.05749 3.09433 D39 -1.18209 -0.00003 0.00000 -0.04301 -0.04319 -1.22528 D40 0.92531 0.00000 0.00000 -0.05126 -0.05165 0.87366 D41 -0.01669 0.00001 0.00000 0.15666 0.15629 0.13960 D42 2.14419 -0.00002 0.00000 0.16461 0.16413 2.30832 D43 -2.10872 -0.00005 0.00000 0.17079 0.17083 -1.93788 D44 -2.17933 0.00006 0.00000 0.16581 0.16594 -2.01339 D45 -0.01845 0.00003 0.00000 0.17375 0.17378 0.15533 D46 2.01183 0.00000 0.00000 0.17994 0.18048 2.19231 D47 2.07233 0.00007 0.00000 0.17096 0.17051 2.24285 D48 -2.04997 0.00004 0.00000 0.17890 0.17835 -1.87162 D49 -0.01969 0.00001 0.00000 0.18509 0.18506 0.16537 D50 -0.54920 -0.00012 0.00000 -0.10910 -0.10894 -0.65814 D51 1.20448 -0.00015 0.00000 -0.09040 -0.09061 1.11387 D52 1.62904 -0.00005 0.00000 -0.10050 -0.10073 1.52831 D53 2.97112 -0.00006 0.00000 -0.06867 -0.06876 2.90236 D54 -2.70880 -0.00007 0.00000 -0.11394 -0.11354 -2.82234 D55 -0.95512 -0.00010 0.00000 -0.09524 -0.09521 -1.05033 D56 -0.53056 0.00001 0.00000 -0.10534 -0.10533 -0.63588 D57 0.81152 -0.00001 0.00000 -0.07351 -0.07336 0.73817 D58 1.55864 -0.00006 0.00000 -0.11784 -0.11783 1.44081 D59 -2.97086 -0.00009 0.00000 -0.09914 -0.09950 -3.07036 D60 -2.54630 0.00002 0.00000 -0.10925 -0.10962 -2.65592 D61 -1.20422 0.00000 0.00000 -0.07742 -0.07765 -1.28187 D62 0.99927 0.00023 0.00000 -0.05207 -0.05234 0.94693 D63 -0.94466 0.00002 0.00000 -0.04038 -0.04049 -0.98516 D64 -1.11293 0.00026 0.00000 -0.04718 -0.04636 -1.15928 D65 -3.05686 0.00004 0.00000 -0.03549 -0.03451 -3.09137 D66 3.12203 0.00021 0.00000 -0.05430 -0.05427 3.06776 D67 1.17810 -0.00001 0.00000 -0.04261 -0.04242 1.13567 D68 -0.00898 -0.00006 0.00000 0.00819 0.00828 -0.00070 D69 3.12273 -0.00001 0.00000 0.00697 0.00705 3.12978 D70 0.00643 0.00011 0.00000 0.00512 0.00503 0.01146 D71 -3.12851 0.00016 0.00000 0.00638 0.00621 -3.12230 D72 0.00412 -0.00009 0.00000 0.06702 0.06677 0.07090 D73 1.86215 0.00000 0.00000 0.05082 0.05082 1.91296 D74 -1.76111 -0.00021 0.00000 0.03793 0.03800 -1.72311 D75 -1.86211 -0.00002 0.00000 0.03746 0.03719 -1.82492 D76 -0.00408 0.00007 0.00000 0.02126 0.02123 0.01715 D77 2.65584 -0.00015 0.00000 0.00837 0.00841 2.66426 D78 1.78016 0.00003 0.00000 0.01630 0.01570 1.79586 D79 -2.64500 0.00012 0.00000 0.00010 -0.00026 -2.64526 D80 0.01492 -0.00010 0.00000 -0.01279 -0.01308 0.00185 D81 -1.95372 0.00008 0.00000 -0.01474 -0.01427 -1.96799 D82 1.20034 0.00001 0.00000 -0.01319 -0.01272 1.18762 D83 0.00819 -0.00001 0.00000 -0.01892 -0.01902 -0.01083 D84 -3.12093 -0.00008 0.00000 -0.01737 -0.01746 -3.13840 D85 2.68207 -0.00005 0.00000 0.00523 0.00490 2.68697 D86 -0.44706 -0.00012 0.00000 0.00678 0.00646 -0.44060 D87 1.94562 0.00020 0.00000 -0.01211 -0.01273 1.93289 D88 -1.20440 0.00014 0.00000 -0.01371 -0.01423 -1.21862 D89 -0.00128 -0.00011 0.00000 -0.01704 -0.01689 -0.01817 D90 3.13188 -0.00018 0.00000 -0.01864 -0.01838 3.11350 D91 -2.69465 0.00011 0.00000 -0.00478 -0.00476 -2.69941 D92 0.43852 0.00004 0.00000 -0.00638 -0.00625 0.43227 Item Value Threshold Converged? Maximum Force 0.001292 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.278616 0.001800 NO RMS Displacement 0.058335 0.001200 NO Predicted change in Energy=-2.156680D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328477 -0.934207 1.045804 2 6 0 -0.233229 -0.522821 -0.280533 3 6 0 -1.269413 0.238361 -0.811844 4 6 0 -2.675256 0.047473 -0.352654 5 6 0 -2.780992 -0.517210 1.057613 6 6 0 -1.468707 -0.586528 1.761149 7 8 0 1.190126 1.947048 1.477565 8 6 0 -0.936648 1.969213 0.464132 9 6 0 -1.118121 1.538266 1.796149 10 6 0 0.517306 2.214976 0.270512 11 8 0 1.208356 2.592072 -0.662440 12 6 0 0.232589 1.543120 2.430865 13 8 0 0.659098 1.292434 3.546617 14 1 0 -1.670137 2.491396 -0.154501 15 1 0 -2.016253 1.662749 2.398926 16 1 0 -3.231625 1.020884 -0.419807 17 1 0 -3.183686 -0.654436 -1.070986 18 1 0 -3.518264 0.079169 1.657045 19 1 0 -3.182927 -1.568292 1.005682 20 1 0 -1.143636 0.750637 -1.780219 21 1 0 0.707421 -0.654529 -0.837324 22 1 0 0.542072 -1.378583 1.551481 23 1 0 -1.505628 -0.761378 2.849122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391934 0.000000 3 C 2.389797 1.391174 0.000000 4 C 2.902886 2.508771 1.491204 0.000000 5 C 2.487740 2.877805 2.520046 1.522794 0.000000 6 C 1.390224 2.387243 2.709326 2.515130 1.490590 7 O 3.285453 3.349193 3.769659 4.679664 4.692409 8 C 3.022922 2.694356 2.175935 2.717164 3.152162 9 C 2.701791 3.056750 2.917921 3.043761 2.745096 10 C 3.351683 2.891795 2.875910 3.908817 4.354668 11 O 4.208871 3.453487 3.420762 4.653320 5.342388 12 C 2.893154 3.440462 3.804414 4.294240 3.900314 13 O 3.491031 4.328796 4.881230 5.279409 4.615644 14 H 3.869823 3.341570 2.380933 2.649960 3.428546 15 H 3.379898 3.890423 3.591057 3.258004 2.671361 16 H 3.794557 3.375323 2.148561 1.123204 2.179811 17 H 3.565289 3.057341 2.128071 1.125690 2.170698 18 H 3.402247 3.861095 3.343364 2.179577 1.121854 19 H 2.924305 3.383501 3.198271 2.171060 1.126509 20 H 3.389629 2.167855 1.102723 2.208674 3.513071 21 H 2.167366 1.100993 2.169280 3.488584 3.972238 22 H 1.100470 2.165570 3.388405 4.001320 3.468230 23 H 2.160442 3.386835 3.802360 3.503375 2.212617 6 7 8 9 10 6 C 0.000000 7 O 3.683588 0.000000 8 C 2.914987 2.355993 0.000000 9 C 2.153807 2.365714 1.411707 0.000000 10 C 3.743617 1.407640 1.487235 2.336691 0.000000 11 O 4.810815 2.235175 2.501631 3.545090 1.220717 12 C 2.806836 1.410254 2.327383 1.492416 2.280259 13 O 3.353498 2.234163 3.536404 2.506608 3.406473 14 H 3.630964 3.337822 1.092422 2.240137 2.245428 15 H 2.401211 3.348223 2.236715 1.088796 3.354701 16 H 3.232371 4.899968 2.635829 3.105647 3.994606 17 H 3.311609 5.691490 3.780119 4.158721 4.871394 18 H 2.157469 5.068542 3.414681 2.812294 4.771788 19 H 2.114981 5.630620 4.225280 3.813000 5.342782 20 H 3.799338 4.182225 2.562203 3.662161 3.018031 21 H 3.390018 3.515668 3.358686 3.882800 3.081802 22 H 2.171300 3.388991 3.817942 3.365132 3.815122 23 H 1.102552 4.060028 3.669883 2.558764 4.427208 11 12 13 14 15 11 O 0.000000 12 C 3.408952 0.000000 13 O 4.439246 1.220515 0.000000 14 H 2.924697 3.347194 4.534437 0.000000 15 H 4.542433 2.252248 2.934593 2.706739 0.000000 16 H 4.716029 4.516618 5.562732 2.161258 3.135980 17 H 5.476929 5.363129 6.315026 3.609298 4.332728 18 H 5.834005 4.100103 4.742663 3.537811 2.305244 19 H 6.274920 4.835058 5.422294 4.485045 3.707005 20 H 3.189385 4.500584 5.649653 2.439345 4.365623 21 H 3.289672 3.966887 4.797076 4.001984 4.823017 22 H 4.594723 3.066830 3.335955 4.772942 4.063606 23 H 5.562589 2.916684 3.064422 4.430502 2.517897 16 17 18 19 20 16 H 0.000000 17 H 1.798063 0.000000 18 H 2.298326 2.844692 0.000000 19 H 2.956049 2.268851 1.803012 0.000000 20 H 2.506682 2.576635 4.231372 4.159013 0.000000 21 H 4.300863 3.898117 4.961512 4.400733 2.507978 22 H 4.887147 4.613349 4.315380 3.769550 4.298303 23 H 4.103830 4.265508 2.485612 2.619679 4.883444 21 22 23 21 H 0.000000 22 H 2.501596 0.000000 23 H 4.301033 2.501577 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 -0.819002 0.628885 1.453561 2 6 0 -0.871579 -0.761323 1.408442 3 6 0 -1.348127 -1.366862 0.250171 4 6 0 -2.394111 -0.709304 -0.584828 5 6 0 -2.417268 0.806836 -0.444525 6 6 0 -1.273040 1.339642 0.348392 7 8 0 2.160220 0.011722 0.213580 8 6 0 0.287449 -0.705027 -1.023233 9 6 0 0.264945 0.706498 -1.020042 10 6 0 1.476261 -1.132522 -0.238476 11 8 0 1.962092 -2.209844 0.067297 12 6 0 1.463118 1.147681 -0.247356 13 8 0 1.946167 2.229325 0.046529 14 1 0 -0.127278 -1.358808 -1.793919 15 1 0 -0.170598 1.347569 -1.784768 16 1 0 -2.253396 -0.993654 -1.662293 17 1 0 -3.394955 -1.124158 -0.279237 18 1 0 -2.451740 1.286953 -1.457864 19 1 0 -3.360037 1.114167 0.090036 20 1 0 -1.218054 -2.450839 0.095017 21 1 0 -0.395470 -1.361672 2.199067 22 1 0 -0.286063 1.136475 2.271708 23 1 0 -1.102115 2.427318 0.290377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2604721 0.8558055 0.6494254 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 468.5904279662 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) = -0.510017638057E-01 A.U. after 15 cycles Convg = 0.3174D-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 0.002394221 -0.003338380 0.004033877 2 6 0.000747935 0.001832233 -0.007125797 3 6 -0.000792144 0.002056033 -0.000311902 4 6 0.000163627 -0.000717075 -0.000511658 5 6 0.000411824 0.000604706 -0.000454406 6 6 -0.002984453 -0.001424279 0.003665566 7 8 -0.000170521 -0.000579207 0.001298029 8 6 -0.003196669 -0.000785844 0.003056441 9 6 0.006920679 0.002248637 -0.005282676 10 6 -0.000376914 0.000108330 0.000477274 11 8 0.000032594 -0.000087654 0.000206839 12 6 -0.000638651 -0.000014093 -0.000679530 13 8 -0.000318241 -0.000072696 -0.000150323 14 1 -0.000233421 0.001009787 0.000499126 15 1 -0.002225173 0.000122991 0.001096072 16 1 -0.000421077 -0.000334172 0.000037226 17 1 0.000510549 -0.000358864 0.000087190 18 1 0.000498037 0.000279826 -0.000054664 19 1 -0.000473960 0.000229279 -0.000035655 20 1 0.000215709 -0.001294134 -0.000387908 21 1 0.000022722 0.000017652 -0.000199006 22 1 0.000165307 -0.000336250 0.000435604 23 1 -0.000251979 0.000833172 0.000300278 ------------------------------------------------------------------- Cartesian Forces: Max 0.007125797 RMS 0.001845897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006385050 RMS 0.000760608 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 29 30 31 32 33 34 38 39 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 --- -0.04375 0.00130 0.00276 0.00800 0.00849 Eigenvalues --- 0.00898 0.01108 0.01206 0.01515 0.01857 Eigenvalues --- 0.02153 0.02257 0.02466 0.02668 0.03026 Eigenvalues --- 0.03296 0.03402 0.03578 0.03793 0.04017 Eigenvalues --- 0.04219 0.04454 0.04511 0.04825 0.04926 Eigenvalues --- 0.05574 0.07011 0.07714 0.07912 0.08483 Eigenvalues --- 0.10145 0.10564 0.11272 0.11461 0.12082 Eigenvalues --- 0.13396 0.14661 0.15610 0.16389 0.22728 Eigenvalues --- 0.26451 0.32733 0.33241 0.35731 0.35819 Eigenvalues --- 0.37565 0.38048 0.39966 0.40135 0.40462 Eigenvalues --- 0.40827 0.40932 0.41560 0.41792 0.44040 Eigenvalues --- 0.46020 0.47262 0.48071 0.54111 0.64925 Eigenvalues --- 0.72398 1.19667 1.20772 Eigenvectors required to have negative eigenvalues: R8 R16 R3 D17 D78 1 -0.54606 -0.39502 0.17280 -0.16039 0.15116 D23 D20 D85 D50 D7 1 0.14551 -0.14479 -0.14281 -0.14270 0.14132 RFO step: Lambda0=4.303513232D-05 Lambda=-8.25926573D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03238635 RMS(Int)= 0.00072652 Iteration 2 RMS(Cart)= 0.00086353 RMS(Int)= 0.00019374 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00019374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63037 0.00639 0.00000 0.01069 0.01075 2.64112 R2 2.62714 0.00221 0.00000 0.00647 0.00649 2.63364 R3 6.38708 0.00137 0.00000 0.00330 0.00334 6.39042 R4 2.07959 0.00047 0.00000 0.00009 0.00009 2.07968 R5 2.62894 0.00022 0.00000 0.00370 0.00371 2.63265 R6 2.08058 0.00012 0.00000 -0.00066 -0.00066 2.07992 R7 2.81797 -0.00002 0.00000 -0.00106 -0.00115 2.81681 R8 4.11192 0.00171 0.00000 -0.02004 -0.02008 4.09184 R9 2.08384 -0.00024 0.00000 -0.00067 -0.00067 2.08317 R10 2.87766 0.00044 0.00000 0.00038 0.00036 2.87803 R11 2.12255 -0.00008 0.00000 -0.00093 -0.00093 2.12162 R12 2.12725 -0.00006 0.00000 0.00043 0.00043 2.12768 R13 2.81681 0.00019 0.00000 0.00075 0.00083 2.81764 R14 2.12000 -0.00021 0.00000 0.00056 0.00056 2.12056 R15 2.12879 -0.00004 0.00000 -0.00052 -0.00052 2.12827 R16 4.07010 0.00056 0.00000 0.00647 0.00643 4.07654 R17 4.53763 -0.00045 0.00000 -0.00346 -0.00346 4.53417 R18 2.08352 0.00017 0.00000 -0.00032 -0.00032 2.08320 R19 2.66005 0.00043 0.00000 0.00271 0.00277 2.66283 R20 2.66499 -0.00138 0.00000 -0.00313 -0.00304 2.66195 R21 2.66774 -0.00306 0.00000 -0.00565 -0.00578 2.66196 R22 2.81047 0.00007 0.00000 0.00415 0.00411 2.81457 R23 2.06438 0.00036 0.00000 0.00100 0.00100 2.06538 R24 2.82026 -0.00139 0.00000 -0.00630 -0.00631 2.81395 R25 2.05753 0.00171 0.00000 0.00849 0.00851 2.06604 R26 2.30682 -0.00017 0.00000 -0.00035 -0.00035 2.30647 R27 2.30644 -0.00023 0.00000 0.00018 0.00018 2.30662 A1 2.06294 -0.00073 0.00000 -0.00070 -0.00084 2.06210 A2 1.76049 -0.00067 0.00000 -0.00117 -0.00131 1.75919 A3 2.09794 0.00068 0.00000 0.00196 0.00201 2.09995 A4 2.10989 0.00001 0.00000 -0.00182 -0.00174 2.10816 A5 2.11921 0.00015 0.00000 -0.00158 -0.00149 2.11772 A6 2.06537 -0.00071 0.00000 -0.00137 -0.00164 2.06374 A7 2.10017 0.00050 0.00000 -0.00015 -0.00001 2.10016 A8 2.10443 0.00019 0.00000 0.00194 0.00206 2.10649 A9 2.11127 0.00020 0.00000 -0.01271 -0.01331 2.09796 A10 1.66832 0.00007 0.00000 0.01440 0.01457 1.68289 A11 2.09973 -0.00067 0.00000 -0.00559 -0.00591 2.09382 A12 1.63627 -0.00056 0.00000 0.01636 0.01622 1.65249 A13 2.02352 0.00031 0.00000 0.00399 0.00386 2.02737 A14 1.69913 0.00099 0.00000 0.01232 0.01238 1.71152 A15 1.98025 0.00078 0.00000 0.00356 0.00236 1.98261 A16 1.91520 -0.00006 0.00000 0.00346 0.00375 1.91896 A17 1.88507 -0.00029 0.00000 -0.00724 -0.00680 1.87827 A18 1.92020 -0.00078 0.00000 -0.00255 -0.00215 1.91805 A19 1.90540 0.00013 0.00000 -0.00170 -0.00140 1.90399 A20 1.85303 0.00019 0.00000 0.00444 0.00426 1.85729 A21 1.97493 0.00068 0.00000 0.00649 0.00548 1.98041 A22 1.92127 -0.00045 0.00000 -0.00230 -0.00202 1.91925 A23 1.90506 -0.00006 0.00000 -0.00164 -0.00134 1.90372 A24 1.92955 -0.00022 0.00000 -0.00622 -0.00581 1.92374 A25 1.86762 -0.00009 0.00000 0.00550 0.00569 1.87331 A26 1.86101 0.00013 0.00000 -0.00205 -0.00221 1.85880 A27 2.08384 -0.00033 0.00000 0.00358 0.00315 2.08699 A28 1.69267 -0.00046 0.00000 -0.00107 -0.00094 1.69173 A29 2.08927 0.00018 0.00000 0.00448 0.00452 2.09379 A30 1.67609 -0.00037 0.00000 -0.01298 -0.01312 1.66297 A31 1.45156 -0.00020 0.00000 -0.00491 -0.00478 1.44678 A32 2.03045 0.00036 0.00000 0.00053 0.00067 2.03112 A33 1.71718 0.00033 0.00000 -0.00658 -0.00655 1.71064 A34 1.44932 -0.00016 0.00000 -0.01642 -0.01639 1.43293 A35 1.88560 -0.00078 0.00000 -0.00135 -0.00134 1.88426 A36 1.86588 0.00050 0.00000 0.00469 0.00430 1.87018 A37 1.77686 -0.00034 0.00000 -0.01701 -0.01693 1.75994 A38 1.51624 0.00035 0.00000 0.02542 0.02563 1.54187 A39 1.87439 -0.00049 0.00000 -0.00777 -0.00768 1.86671 A40 2.20674 -0.00022 0.00000 -0.00452 -0.00483 2.20191 A41 2.09867 0.00047 0.00000 0.00491 0.00498 2.10365 A42 1.88257 0.00122 0.00000 0.00257 0.00222 1.88479 A43 1.72889 -0.00060 0.00000 0.00435 0.00452 1.73341 A44 1.85871 0.00103 0.00000 0.00922 0.00925 1.86796 A45 2.20620 -0.00042 0.00000 -0.00646 -0.00643 2.19977 A46 2.10684 -0.00049 0.00000 -0.00246 -0.00248 2.10436 A47 1.90095 0.00003 0.00000 0.00217 0.00206 1.90301 A48 2.03038 -0.00019 0.00000 -0.00259 -0.00254 2.02784 A49 2.35178 0.00016 0.00000 0.00046 0.00051 2.35229 A50 1.90493 0.00022 0.00000 -0.00214 -0.00220 1.90273 A51 2.02585 0.00019 0.00000 0.00288 0.00292 2.02877 A52 2.35236 -0.00041 0.00000 -0.00075 -0.00072 2.35164 A53 1.47592 0.00058 0.00000 -0.01376 -0.01367 1.46225 A54 5.11254 -0.00007 0.00000 -0.01986 -0.01998 5.09256 D1 0.02381 -0.00018 0.00000 -0.01479 -0.01471 0.00911 D2 2.99249 -0.00025 0.00000 -0.01187 -0.01185 2.98064 D3 -0.56738 0.00022 0.00000 -0.01266 -0.01254 -0.57992 D4 2.40130 0.00016 0.00000 -0.00974 -0.00968 2.39162 D5 -2.95066 0.00011 0.00000 -0.01086 -0.01079 -2.96145 D6 0.01801 0.00005 0.00000 -0.00795 -0.00793 0.01008 D7 0.59669 -0.00015 0.00000 -0.00064 -0.00077 0.59592 D8 -1.16581 0.00063 0.00000 0.01437 0.01444 -1.15137 D9 -2.97802 0.00048 0.00000 0.02161 0.02158 -2.95644 D10 -2.71322 -0.00038 0.00000 -0.00422 -0.00433 -2.71754 D11 1.80747 0.00040 0.00000 0.01079 0.01089 1.81835 D12 -0.00474 0.00025 0.00000 0.01803 0.01802 0.01328 D13 -0.06133 0.00014 0.00000 0.03333 0.03334 -0.02799 D14 -1.92626 -0.00075 0.00000 0.02591 0.02591 -1.90035 D15 2.12659 0.00046 0.00000 0.03188 0.03193 2.15851 D16 0.26166 -0.00044 0.00000 0.02446 0.02450 0.28615 D17 -0.55859 -0.00003 0.00000 -0.02399 -0.02370 -0.58229 D18 1.14800 -0.00061 0.00000 0.00193 0.00174 1.14975 D19 2.92642 0.00045 0.00000 0.02412 0.02396 2.95039 D20 2.75636 0.00000 0.00000 -0.02670 -0.02636 2.73000 D21 -1.82023 -0.00057 0.00000 -0.00078 -0.00091 -1.82114 D22 -0.04181 0.00049 0.00000 0.02141 0.02131 -0.02050 D23 0.44578 0.00082 0.00000 0.07819 0.07802 0.52380 D24 2.60151 0.00032 0.00000 0.08004 0.07978 2.68128 D25 -1.66892 0.00035 0.00000 0.08315 0.08306 -1.58587 D26 -1.27877 0.00105 0.00000 0.05317 0.05330 -1.22547 D27 0.87696 0.00055 0.00000 0.05502 0.05506 0.93201 D28 2.88971 0.00058 0.00000 0.05813 0.05834 2.94805 D29 -3.02499 0.00017 0.00000 0.03045 0.03042 -2.99456 D30 -0.86926 -0.00033 0.00000 0.03231 0.03218 -0.83708 D31 1.14350 -0.00029 0.00000 0.03542 0.03546 1.17896 D32 -1.06669 -0.00027 0.00000 0.03432 0.03428 -1.03240 D33 0.89688 -0.00078 0.00000 0.02033 0.02033 0.91721 D34 2.99582 -0.00025 0.00000 0.02969 0.02957 3.02539 D35 1.05627 -0.00015 0.00000 0.02595 0.02567 1.08194 D36 3.01984 -0.00066 0.00000 0.01196 0.01171 3.03155 D37 -1.16441 -0.00012 0.00000 0.02132 0.02095 -1.14345 D38 3.09433 0.00021 0.00000 0.03462 0.03456 3.12889 D39 -1.22528 -0.00030 0.00000 0.02064 0.02060 -1.20468 D40 0.87366 0.00024 0.00000 0.03000 0.02984 0.90350 D41 0.13960 -0.00026 0.00000 -0.08672 -0.08690 0.05269 D42 2.30832 -0.00040 0.00000 -0.09189 -0.09207 2.21625 D43 -1.93788 -0.00054 0.00000 -0.09665 -0.09666 -2.03455 D44 -2.01339 -0.00016 0.00000 -0.09188 -0.09189 -2.10528 D45 0.15533 -0.00029 0.00000 -0.09705 -0.09705 0.05827 D46 2.19231 -0.00044 0.00000 -0.10181 -0.10165 2.09067 D47 2.24285 -0.00002 0.00000 -0.09481 -0.09500 2.14785 D48 -1.87162 -0.00016 0.00000 -0.09998 -0.10017 -1.97178 D49 0.16537 -0.00030 0.00000 -0.10473 -0.10476 0.06061 D50 -0.65814 0.00010 0.00000 0.05484 0.05482 -0.60332 D51 1.11387 -0.00072 0.00000 0.04664 0.04657 1.16044 D52 1.52831 -0.00010 0.00000 0.05378 0.05372 1.58204 D53 2.90236 -0.00047 0.00000 0.03239 0.03235 2.93471 D54 -2.82234 0.00036 0.00000 0.05785 0.05791 -2.76442 D55 -1.05033 -0.00046 0.00000 0.04965 0.04966 -1.00067 D56 -0.63588 0.00016 0.00000 0.05679 0.05681 -0.57907 D57 0.73817 -0.00021 0.00000 0.03540 0.03544 0.77360 D58 1.44081 0.00038 0.00000 0.06043 0.06037 1.50119 D59 -3.07036 -0.00045 0.00000 0.05222 0.05212 -3.01824 D60 -2.65592 0.00017 0.00000 0.05936 0.05928 -2.59664 D61 -1.28187 -0.00020 0.00000 0.03797 0.03790 -1.24397 D62 0.94693 0.00091 0.00000 0.03023 0.03021 0.97714 D63 -0.98516 -0.00032 0.00000 0.01767 0.01760 -0.96755 D64 -1.15928 0.00142 0.00000 0.02944 0.02980 -1.12949 D65 -3.09137 0.00018 0.00000 0.01687 0.01718 -3.07419 D66 3.06776 0.00107 0.00000 0.03308 0.03315 3.10091 D67 1.13567 -0.00017 0.00000 0.02051 0.02054 1.15621 D68 -0.00070 -0.00029 0.00000 -0.00646 -0.00645 -0.00715 D69 3.12978 -0.00026 0.00000 -0.00344 -0.00346 3.12632 D70 0.01146 0.00025 0.00000 0.00121 0.00120 0.01266 D71 -3.12230 0.00037 0.00000 0.00181 0.00177 -3.12053 D72 0.07090 -0.00068 0.00000 -0.03860 -0.03875 0.03215 D73 1.91296 -0.00044 0.00000 -0.02885 -0.02886 1.88410 D74 -1.72311 -0.00025 0.00000 -0.02810 -0.02807 -1.75119 D75 -1.82492 -0.00030 0.00000 -0.01808 -0.01822 -1.84314 D76 0.01715 -0.00006 0.00000 -0.00833 -0.00834 0.00881 D77 2.66426 0.00013 0.00000 -0.00757 -0.00754 2.65671 D78 1.79586 0.00009 0.00000 -0.00342 -0.00370 1.79216 D79 -2.64526 0.00033 0.00000 0.00633 0.00618 -2.63908 D80 0.00185 0.00052 0.00000 0.00708 0.00698 0.00882 D81 -1.96799 -0.00002 0.00000 0.01426 0.01436 -1.95363 D82 1.18762 -0.00005 0.00000 0.01048 0.01060 1.19823 D83 -0.01083 0.00022 0.00000 0.00950 0.00947 -0.00136 D84 -3.13840 0.00018 0.00000 0.00572 0.00571 -3.13269 D85 2.68697 -0.00034 0.00000 -0.00686 -0.00701 2.67997 D86 -0.44060 -0.00038 0.00000 -0.01064 -0.01076 -0.45136 D87 1.93289 0.00126 0.00000 0.01170 0.01154 1.94443 D88 -1.21862 0.00112 0.00000 0.01097 0.01084 -1.20778 D89 -0.01817 -0.00013 0.00000 0.00459 0.00463 -0.01354 D90 3.11350 -0.00028 0.00000 0.00385 0.00393 3.11743 D91 -2.69941 -0.00030 0.00000 0.00552 0.00551 -2.69390 D92 0.43227 -0.00044 0.00000 0.00479 0.00481 0.43708 Item Value Threshold Converged? Maximum Force 0.006385 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.152947 0.001800 NO RMS Displacement 0.032376 0.001200 NO Predicted change in Energy=-4.623174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334647 -0.948977 1.048263 2 6 0 -0.224509 -0.515805 -0.275964 3 6 0 -1.256317 0.256439 -0.804964 4 6 0 -2.663745 0.025564 -0.371704 5 6 0 -2.785271 -0.489492 1.056385 6 6 0 -1.476709 -0.593444 1.763511 7 8 0 1.191646 1.944164 1.458629 8 6 0 -0.955817 1.974178 0.478636 9 6 0 -1.105410 1.531118 1.807399 10 6 0 0.495959 2.231120 0.267302 11 8 0 1.171685 2.626035 -0.669251 12 6 0 0.251491 1.526094 2.420710 13 8 0 0.693490 1.258757 3.526630 14 1 0 -1.705632 2.506755 -0.111854 15 1 0 -1.996324 1.652357 2.429397 16 1 0 -3.260507 0.969202 -0.489626 17 1 0 -3.117482 -0.727797 -1.074742 18 1 0 -3.490611 0.160105 1.639256 19 1 0 -3.239844 -1.519759 1.038648 20 1 0 -1.123289 0.763084 -1.774926 21 1 0 0.720472 -0.643275 -0.825675 22 1 0 0.525650 -1.412291 1.554596 23 1 0 -1.520310 -0.764319 2.851697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397621 0.000000 3 C 2.395194 1.393137 0.000000 4 C 2.896677 2.500424 1.490594 0.000000 5 C 2.493342 2.886754 2.521653 1.522987 0.000000 6 C 1.393661 2.394471 2.714395 2.520192 1.491029 7 O 3.296701 3.326523 3.736949 4.679228 4.679781 8 C 3.042231 2.702638 2.165308 2.727122 3.122558 9 C 2.705778 3.050620 2.910673 3.073043 2.732915 10 C 3.378287 2.891334 2.849489 3.905961 4.334842 11 O 4.242594 3.460520 3.395379 4.643437 5.323704 12 C 2.890181 3.415842 3.780275 4.306712 3.891773 13 O 3.474689 4.295522 4.854801 5.290444 4.610886 14 H 3.894555 3.369945 2.397124 2.672416 3.392329 15 H 3.381663 3.893486 3.599623 3.307276 2.663666 16 H 3.821672 3.386471 2.150406 1.122712 2.178023 17 H 3.507170 3.008701 2.122601 1.125919 2.169990 18 H 3.396976 3.846082 3.312939 2.178479 1.122150 19 H 2.960752 3.439240 3.238543 2.170024 1.126233 20 H 3.394629 2.165699 1.102366 2.210423 3.513894 21 H 2.172181 1.100646 2.172006 3.479420 3.981964 22 H 1.100519 2.171951 3.395230 3.993782 3.473035 23 H 2.166165 3.394572 3.805628 3.510224 2.213324 6 7 8 9 10 6 C 0.000000 7 O 3.694933 0.000000 8 C 2.918033 2.360696 0.000000 9 C 2.157210 2.359812 1.408649 0.000000 10 C 3.756092 1.409107 1.489408 2.329438 0.000000 11 O 4.826735 2.234552 2.503763 3.538050 1.220531 12 C 2.812655 1.408643 2.330241 1.489079 2.279034 13 O 3.353953 2.234854 3.538687 2.503193 3.407011 14 H 3.630514 3.343224 1.092950 2.235099 2.250941 15 H 2.399381 3.345249 2.234209 1.093302 3.349790 16 H 3.271151 4.956603 2.694273 3.199456 4.034404 17 H 3.281138 5.667973 3.792947 4.178262 4.859344 18 H 2.153852 5.013883 3.326121 2.756290 4.697244 19 H 2.119464 5.640323 4.211649 3.801925 5.349793 20 H 3.805997 4.148463 2.563852 3.663775 2.991285 21 H 3.396170 3.483516 3.370792 3.872326 3.083367 22 H 2.173384 3.423237 3.849754 3.374599 3.864253 23 H 1.102382 4.078139 3.667347 2.555725 4.440393 11 12 13 14 15 11 O 0.000000 12 C 3.406536 0.000000 13 O 4.438867 1.220610 0.000000 14 H 2.933236 3.347523 4.533415 0.000000 15 H 4.537174 2.251375 2.931542 2.696749 0.000000 16 H 4.735154 4.595032 5.643425 2.219103 3.253545 17 H 5.459813 5.352400 6.296231 3.658251 4.381908 18 H 5.757345 4.059547 4.719737 3.429184 2.254780 19 H 6.290160 4.834949 5.420454 4.459851 3.680060 20 H 3.155948 4.480577 5.626088 2.478976 4.385126 21 H 3.304005 3.932572 4.749843 4.039581 4.821452 22 H 4.655205 3.075617 3.324393 4.807764 4.064197 23 H 5.580180 2.927630 3.073968 4.417794 2.499050 16 17 18 19 20 16 H 0.000000 17 H 1.800728 0.000000 18 H 2.289045 2.879823 0.000000 19 H 2.920783 2.260220 1.801543 0.000000 20 H 2.502435 2.586462 4.198147 4.196114 0.000000 21 H 4.308272 3.846956 4.945152 4.464082 2.505669 22 H 4.917859 4.544707 4.313925 3.802196 4.305458 23 H 4.147026 4.239011 2.491317 2.610485 4.888376 21 22 23 21 H 0.000000 22 H 2.508990 0.000000 23 H 4.307995 2.507646 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 -0.833454 0.665194 1.446769 2 6 0 -0.855963 -0.732038 1.422705 3 6 0 -1.319819 -1.364172 0.271152 4 6 0 -2.400534 -0.739591 -0.543602 5 6 0 -2.406882 0.782211 -0.483875 6 6 0 -1.287050 1.349573 0.320640 7 8 0 2.154949 0.009881 0.218662 8 6 0 0.283013 -0.707308 -1.028086 9 6 0 0.271100 0.701281 -1.023027 10 6 0 1.473685 -1.134417 -0.241820 11 8 0 1.961701 -2.210841 0.062887 12 6 0 1.460589 1.144577 -0.244592 13 8 0 1.938631 2.227951 0.051493 14 1 0 -0.127720 -1.352893 -1.808507 15 1 0 -0.158172 1.343657 -1.796582 16 1 0 -2.321038 -1.079764 -1.610581 17 1 0 -3.384940 -1.127345 -0.158524 18 1 0 -2.392039 1.206488 -1.522619 19 1 0 -3.368676 1.127984 -0.010808 20 1 0 -1.183969 -2.451059 0.146919 21 1 0 -0.369745 -1.309623 2.223585 22 1 0 -0.321190 1.198606 2.261753 23 1 0 -1.122875 2.436169 0.233447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584959 0.8578801 0.6507156 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 468.6251193112 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) = -0.514558974311E-01 A.U. after 14 cycles Convg = 0.8121D-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 0.000054549 0.000360188 -0.000646875 2 6 -0.000209179 -0.000130343 0.000496953 3 6 0.000284185 0.000261563 0.000314563 4 6 0.000014082 0.000061373 0.000032812 5 6 0.000380878 0.000139292 0.000089911 6 6 -0.000201010 -0.000282785 -0.000269825 7 8 0.000033772 0.000067143 -0.000155919 8 6 -0.000153886 -0.000530168 -0.000201139 9 6 -0.000333458 0.000046684 0.000497592 10 6 -0.000136218 0.000055239 -0.000140826 11 8 -0.000020990 0.000039220 -0.000014990 12 6 -0.000034675 0.000041038 0.000116899 13 8 0.000037378 -0.000086362 0.000019903 14 1 0.000133465 0.000085654 -0.000001645 15 1 0.000163392 0.000002991 -0.000101533 16 1 -0.000098393 -0.000093368 -0.000099653 17 1 0.000115413 -0.000069295 0.000008110 18 1 0.000149219 0.000111167 0.000032826 19 1 -0.000096312 0.000065042 0.000061537 20 1 0.000035906 -0.000088516 -0.000041149 21 1 -0.000009428 0.000002076 0.000022435 22 1 -0.000044381 -0.000134069 0.000001524 23 1 -0.000064309 0.000076236 -0.000021511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646875 RMS 0.000189844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000545393 RMS 0.000083183 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 28 29 31 32 34 35 36 37 38 39 40 41 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 --- -0.04481 0.00117 0.00473 0.00802 0.00862 Eigenvalues --- 0.01024 0.01072 0.01217 0.01524 0.01864 Eigenvalues --- 0.02149 0.02251 0.02475 0.02661 0.03026 Eigenvalues --- 0.03277 0.03404 0.03581 0.03816 0.04028 Eigenvalues --- 0.04261 0.04459 0.04501 0.04842 0.04901 Eigenvalues --- 0.05564 0.07021 0.07721 0.07915 0.08483 Eigenvalues --- 0.10144 0.10593 0.11274 0.11463 0.12053 Eigenvalues --- 0.13378 0.14616 0.15606 0.16381 0.22799 Eigenvalues --- 0.26492 0.32740 0.33229 0.35745 0.35913 Eigenvalues --- 0.37632 0.38075 0.39967 0.40137 0.40483 Eigenvalues --- 0.40835 0.40934 0.41564 0.41797 0.44068 Eigenvalues --- 0.46058 0.47315 0.48066 0.54165 0.65027 Eigenvalues --- 0.72389 1.19668 1.20772 Eigenvectors required to have negative eigenvalues: R8 R16 R3 D17 D78 1 -0.53105 -0.41141 0.16552 -0.15648 0.14813 D23 D85 D20 D7 A54 1 0.14598 -0.14336 -0.14294 0.14267 0.14152 RFO step: Lambda0=1.067404505D-06 Lambda=-1.05116265D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02282760 RMS(Int)= 0.00029952 Iteration 2 RMS(Cart)= 0.00037605 RMS(Int)= 0.00007709 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64112 -0.00055 0.00000 -0.00178 -0.00173 2.63939 R2 2.63364 0.00002 0.00000 -0.00150 -0.00145 2.63218 R3 6.39042 0.00002 0.00000 -0.00223 -0.00225 6.38817 R4 2.07968 0.00002 0.00000 0.00031 0.00031 2.07999 R5 2.63265 -0.00017 0.00000 -0.00083 -0.00079 2.63186 R6 2.07992 -0.00002 0.00000 0.00003 0.00003 2.07995 R7 2.81681 -0.00011 0.00000 -0.00012 -0.00012 2.81670 R8 4.09184 -0.00027 0.00000 -0.00534 -0.00533 4.08651 R9 2.08317 0.00000 0.00000 -0.00009 -0.00009 2.08308 R10 2.87803 -0.00009 0.00000 -0.00004 -0.00008 2.87794 R11 2.12162 -0.00002 0.00000 -0.00069 -0.00069 2.12092 R12 2.12768 -0.00001 0.00000 0.00044 0.00044 2.12812 R13 2.81764 -0.00044 0.00000 -0.00202 -0.00205 2.81559 R14 2.12056 -0.00001 0.00000 0.00055 0.00055 2.12110 R15 2.12827 -0.00002 0.00000 -0.00019 -0.00019 2.12808 R16 4.07654 -0.00006 0.00000 0.01363 0.01351 4.09004 R17 4.53417 -0.00002 0.00000 0.00454 0.00461 4.53878 R18 2.08320 -0.00003 0.00000 -0.00011 -0.00011 2.08309 R19 2.66283 -0.00001 0.00000 -0.00046 -0.00042 2.66241 R20 2.66195 0.00018 0.00000 0.00144 0.00149 2.66344 R21 2.66196 0.00014 0.00000 -0.00056 -0.00063 2.66133 R22 2.81457 -0.00015 0.00000 -0.00048 -0.00049 2.81408 R23 2.06538 -0.00005 0.00000 0.00002 0.00002 2.06539 R24 2.81395 0.00006 0.00000 0.00030 0.00029 2.81424 R25 2.06604 -0.00024 0.00000 -0.00291 -0.00285 2.06319 R26 2.30647 0.00001 0.00000 0.00010 0.00010 2.30657 R27 2.30662 0.00005 0.00000 -0.00014 -0.00014 2.30648 A1 2.06210 0.00004 0.00000 0.00132 0.00122 2.06332 A2 1.75919 0.00002 0.00000 0.00438 0.00425 1.76344 A3 2.09995 -0.00003 0.00000 0.00003 0.00007 2.10002 A4 2.10816 0.00000 0.00000 -0.00064 -0.00060 2.10756 A5 2.11772 0.00005 0.00000 -0.00388 -0.00383 2.11389 A6 2.06374 0.00007 0.00000 0.00020 0.00007 2.06381 A7 2.10016 -0.00004 0.00000 -0.00023 -0.00017 2.09998 A8 2.10649 -0.00002 0.00000 0.00036 0.00042 2.10691 A9 2.09796 -0.00003 0.00000 -0.00471 -0.00482 2.09314 A10 1.68289 0.00010 0.00000 0.00503 0.00503 1.68792 A11 2.09382 0.00001 0.00000 -0.00015 -0.00013 2.09368 A12 1.65249 -0.00008 0.00000 0.00181 0.00175 1.65424 A13 2.02737 0.00000 0.00000 0.00174 0.00180 2.02918 A14 1.71152 0.00002 0.00000 0.00124 0.00129 1.71281 A15 1.98261 -0.00007 0.00000 -0.00030 -0.00072 1.98189 A16 1.91896 0.00002 0.00000 0.00244 0.00257 1.92152 A17 1.87827 0.00001 0.00000 -0.00322 -0.00310 1.87517 A18 1.91805 0.00007 0.00000 0.00143 0.00155 1.91960 A19 1.90399 0.00000 0.00000 -0.00063 -0.00051 1.90348 A20 1.85729 -0.00002 0.00000 0.00018 0.00012 1.85742 A21 1.98041 0.00005 0.00000 0.00230 0.00186 1.98226 A22 1.91925 0.00005 0.00000 -0.00009 0.00004 1.91928 A23 1.90372 -0.00005 0.00000 -0.00055 -0.00041 1.90332 A24 1.92374 -0.00006 0.00000 -0.00253 -0.00239 1.92135 A25 1.87331 -0.00002 0.00000 0.00177 0.00190 1.87520 A26 1.85880 0.00002 0.00000 -0.00105 -0.00112 1.85768 A27 2.08699 -0.00002 0.00000 0.00698 0.00681 2.09380 A28 1.69173 0.00007 0.00000 -0.00138 -0.00133 1.69040 A29 2.09379 0.00007 0.00000 0.00052 0.00055 2.09434 A30 1.66297 -0.00007 0.00000 -0.01069 -0.01074 1.65223 A31 1.44678 -0.00005 0.00000 -0.00233 -0.00229 1.44449 A32 2.03112 -0.00003 0.00000 -0.00248 -0.00242 2.02870 A33 1.71064 -0.00005 0.00000 -0.00060 -0.00061 1.71003 A34 1.43293 -0.00002 0.00000 -0.00788 -0.00783 1.42509 A35 1.88426 0.00005 0.00000 0.00025 0.00026 1.88452 A36 1.87018 0.00003 0.00000 0.00981 0.00965 1.87983 A37 1.75994 -0.00005 0.00000 -0.01418 -0.01408 1.74585 A38 1.54187 0.00004 0.00000 0.00525 0.00524 1.54711 A39 1.86671 0.00007 0.00000 0.00107 0.00110 1.86781 A40 2.20191 0.00005 0.00000 0.00164 0.00160 2.20351 A41 2.10365 -0.00014 0.00000 -0.00410 -0.00409 2.09956 A42 1.88479 -0.00014 0.00000 -0.00953 -0.00970 1.87508 A43 1.73341 0.00004 0.00000 0.01107 0.01116 1.74457 A44 1.86796 -0.00003 0.00000 -0.00036 -0.00035 1.86761 A45 2.19977 0.00000 0.00000 0.00215 0.00216 2.20193 A46 2.10436 0.00004 0.00000 -0.00031 -0.00034 2.10402 A47 1.90301 0.00000 0.00000 -0.00046 -0.00051 1.90251 A48 2.02784 0.00004 0.00000 0.00096 0.00099 2.02883 A49 2.35229 -0.00003 0.00000 -0.00051 -0.00048 2.35181 A50 1.90273 -0.00009 0.00000 -0.00040 -0.00045 1.90228 A51 2.02877 0.00003 0.00000 -0.00048 -0.00046 2.02831 A52 2.35164 0.00005 0.00000 0.00089 0.00092 2.35256 A53 1.46225 -0.00009 0.00000 -0.01322 -0.01314 1.44911 A54 5.09256 -0.00003 0.00000 -0.01903 -0.01918 5.07338 D1 0.00911 -0.00001 0.00000 -0.00930 -0.00931 -0.00021 D2 2.98064 0.00001 0.00000 -0.00713 -0.00715 2.97349 D3 -0.57992 0.00001 0.00000 -0.01491 -0.01492 -0.59484 D4 2.39162 0.00004 0.00000 -0.01275 -0.01276 2.37885 D5 -2.96145 -0.00005 0.00000 -0.01386 -0.01386 -2.97531 D6 0.01008 -0.00002 0.00000 -0.01169 -0.01169 -0.00161 D7 0.59592 -0.00003 0.00000 -0.00979 -0.00987 0.58605 D8 -1.15137 0.00002 0.00000 0.00198 0.00203 -1.14934 D9 -2.95644 0.00001 0.00000 0.00342 0.00343 -2.95301 D10 -2.71754 0.00001 0.00000 -0.00515 -0.00524 -2.72278 D11 1.81835 0.00005 0.00000 0.00663 0.00666 1.82501 D12 0.01328 0.00004 0.00000 0.00807 0.00806 0.02134 D13 -0.02799 0.00004 0.00000 0.02587 0.02587 -0.00211 D14 -1.90035 0.00005 0.00000 0.02653 0.02650 -1.87385 D15 2.15851 0.00005 0.00000 0.02617 0.02620 2.18472 D16 0.28615 0.00006 0.00000 0.02682 0.02683 0.31298 D17 -0.58229 0.00003 0.00000 -0.00415 -0.00411 -0.58640 D18 1.14975 -0.00001 0.00000 0.00006 -0.00003 1.14972 D19 2.95039 0.00008 0.00000 0.00460 0.00459 2.95497 D20 2.73000 0.00001 0.00000 -0.00626 -0.00621 2.72379 D21 -1.82114 -0.00003 0.00000 -0.00206 -0.00214 -1.82328 D22 -0.02050 0.00006 0.00000 0.00248 0.00248 -0.01803 D23 0.52380 0.00001 0.00000 0.03801 0.03800 0.56180 D24 2.68128 0.00006 0.00000 0.04154 0.04148 2.72276 D25 -1.58587 0.00005 0.00000 0.04126 0.04126 -1.54461 D26 -1.22547 -0.00005 0.00000 0.03191 0.03197 -1.19350 D27 0.93201 0.00000 0.00000 0.03544 0.03545 0.96746 D28 2.94805 -0.00001 0.00000 0.03515 0.03522 2.98327 D29 -2.99456 -0.00004 0.00000 0.02925 0.02927 -2.96529 D30 -0.83708 0.00002 0.00000 0.03278 0.03275 -0.80433 D31 1.17896 0.00001 0.00000 0.03249 0.03252 1.21148 D32 -1.03240 0.00009 0.00000 0.02527 0.02535 -1.00706 D33 0.91721 0.00015 0.00000 0.02388 0.02388 0.94109 D34 3.02539 0.00002 0.00000 0.01963 0.01965 3.04504 D35 1.08194 0.00006 0.00000 0.02161 0.02158 1.10352 D36 3.03155 0.00013 0.00000 0.02022 0.02011 3.05166 D37 -1.14345 -0.00001 0.00000 0.01597 0.01588 -1.12757 D38 3.12889 0.00005 0.00000 0.02397 0.02400 -3.13030 D39 -1.20468 0.00012 0.00000 0.02258 0.02253 -1.18215 D40 0.90350 -0.00002 0.00000 0.01832 0.01830 0.92180 D41 0.05269 -0.00006 0.00000 -0.05429 -0.05430 -0.00161 D42 2.21625 -0.00006 0.00000 -0.05601 -0.05606 2.16019 D43 -2.03455 -0.00004 0.00000 -0.05764 -0.05762 -2.09217 D44 -2.10528 -0.00009 0.00000 -0.05837 -0.05833 -2.16361 D45 0.05827 -0.00009 0.00000 -0.06008 -0.06009 -0.00181 D46 2.09067 -0.00006 0.00000 -0.06172 -0.06165 2.02902 D47 2.14785 -0.00010 0.00000 -0.05904 -0.05907 2.08878 D48 -1.97178 -0.00010 0.00000 -0.06075 -0.06082 -2.03260 D49 0.06061 -0.00007 0.00000 -0.06238 -0.06238 -0.00178 D50 -0.60332 0.00010 0.00000 0.04377 0.04381 -0.55951 D51 1.16044 0.00014 0.00000 0.03722 0.03717 1.19760 D52 1.58204 0.00008 0.00000 0.04008 0.04000 1.62204 D53 2.93471 0.00004 0.00000 0.03043 0.03041 2.96512 D54 -2.76442 0.00004 0.00000 0.04415 0.04424 -2.72019 D55 -1.00067 0.00008 0.00000 0.03760 0.03760 -0.96307 D56 -0.57907 0.00002 0.00000 0.04046 0.04043 -0.53864 D57 0.77360 -0.00002 0.00000 0.03081 0.03084 0.80445 D58 1.50119 0.00006 0.00000 0.04573 0.04576 1.54695 D59 -3.01824 0.00009 0.00000 0.03918 0.03912 -2.97912 D60 -2.59664 0.00004 0.00000 0.04204 0.04195 -2.55469 D61 -1.24397 0.00000 0.00000 0.03239 0.03237 -1.21160 D62 0.97714 -0.00007 0.00000 0.02283 0.02276 0.99991 D63 -0.96755 -0.00001 0.00000 0.02154 0.02155 -0.94600 D64 -1.12949 -0.00004 0.00000 0.01804 0.01811 -1.11138 D65 -3.07419 0.00001 0.00000 0.01675 0.01690 -3.05729 D66 3.10091 0.00001 0.00000 0.02290 0.02288 3.12379 D67 1.15621 0.00007 0.00000 0.02161 0.02167 1.17788 D68 -0.00715 0.00000 0.00000 -0.00105 -0.00101 -0.00816 D69 3.12632 0.00000 0.00000 -0.00124 -0.00120 3.12512 D70 0.01266 -0.00003 0.00000 -0.00407 -0.00410 0.00856 D71 -3.12053 -0.00006 0.00000 -0.00511 -0.00516 -3.12569 D72 0.03215 -0.00004 0.00000 -0.02804 -0.02802 0.00413 D73 1.88410 -0.00006 0.00000 -0.01961 -0.01958 1.86452 D74 -1.75119 -0.00003 0.00000 -0.01680 -0.01676 -1.76795 D75 -1.84314 -0.00003 0.00000 -0.01659 -0.01662 -1.85976 D76 0.00881 -0.00005 0.00000 -0.00817 -0.00818 0.00063 D77 2.65671 -0.00002 0.00000 -0.00536 -0.00536 2.65135 D78 1.79216 0.00005 0.00000 -0.01249 -0.01253 1.77963 D79 -2.63908 0.00003 0.00000 -0.00407 -0.00408 -2.64316 D80 0.00882 0.00006 0.00000 -0.00126 -0.00127 0.00755 D81 -1.95363 -0.00001 0.00000 0.00063 0.00074 -1.95289 D82 1.19823 0.00000 0.00000 0.00087 0.00097 1.19920 D83 -0.00136 0.00003 0.00000 0.00598 0.00597 0.00461 D84 -3.13269 0.00004 0.00000 0.00622 0.00619 -3.12650 D85 2.67997 0.00002 0.00000 0.00400 0.00398 2.68394 D86 -0.45136 0.00002 0.00000 0.00424 0.00420 -0.44716 D87 1.94443 -0.00009 0.00000 0.00177 0.00164 1.94606 D88 -1.20778 -0.00006 0.00000 0.00308 0.00297 -1.20481 D89 -0.01354 0.00005 0.00000 0.00785 0.00787 -0.00567 D90 3.11743 0.00008 0.00000 0.00916 0.00920 3.12664 D91 -2.69390 0.00003 0.00000 0.00439 0.00439 -2.68950 D92 0.43708 0.00006 0.00000 0.00570 0.00573 0.44281 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.105719 0.001800 NO RMS Displacement 0.022830 0.001200 NO Predicted change in Energy=-5.593006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340936 -0.958495 1.050144 2 6 0 -0.217360 -0.513835 -0.268111 3 6 0 -1.244540 0.260825 -0.801474 4 6 0 -2.654482 0.014781 -0.385291 5 6 0 -2.789062 -0.468647 1.052603 6 6 0 -1.485007 -0.602945 1.760659 7 8 0 1.190760 1.953256 1.441960 8 6 0 -0.970112 1.970728 0.493621 9 6 0 -1.098804 1.525748 1.823578 10 6 0 0.475864 2.241593 0.262662 11 8 0 1.133793 2.648400 -0.681513 12 6 0 0.267593 1.522152 2.415822 13 8 0 0.729097 1.246779 3.511674 14 1 0 -1.729834 2.499870 -0.087232 15 1 0 -1.978890 1.641328 2.459268 16 1 0 -3.268799 0.941670 -0.537443 17 1 0 -3.079239 -0.765804 -1.077021 18 1 0 -3.469777 0.216050 1.625046 19 1 0 -3.280521 -1.481877 1.055295 20 1 0 -1.103352 0.772564 -1.767546 21 1 0 0.733261 -0.636616 -0.809130 22 1 0 0.510890 -1.436456 1.557537 23 1 0 -1.536574 -0.781252 2.847245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396707 0.000000 3 C 2.394103 1.392721 0.000000 4 C 2.891408 2.496544 1.490531 0.000000 5 C 2.496654 2.891363 2.520968 1.522943 0.000000 6 C 1.392891 2.393903 2.714488 2.520785 1.489946 7 O 3.313292 3.315672 3.718602 4.677865 4.675061 8 C 3.047282 2.705535 2.162487 2.726778 3.093798 9 C 2.709987 3.051558 2.917562 3.095523 2.725617 10 C 3.395269 2.890443 2.831186 3.895844 4.316149 11 O 4.264172 3.463560 3.372147 4.623281 5.302069 12 C 2.896375 3.403515 3.772066 4.319366 3.894198 13 O 3.473807 4.275782 4.844646 5.305918 4.622462 14 H 3.896531 3.376790 2.399786 2.668236 3.351609 15 H 3.380474 3.896961 3.616282 3.345683 2.662156 16 H 3.834507 3.391506 2.151950 1.122345 2.178850 17 H 3.472790 2.984657 2.120381 1.126153 2.169747 18 H 3.391123 3.833404 3.292671 2.178685 1.122440 19 H 2.985819 3.474401 3.260340 2.169608 1.126133 20 H 3.393704 2.165205 1.102319 2.211531 3.512188 21 H 2.171268 1.100662 2.171901 3.475739 3.987609 22 H 1.100682 2.171306 3.395177 3.987512 3.475816 23 H 2.165765 3.393712 3.805832 3.511791 2.210698 6 7 8 9 10 6 C 0.000000 7 O 3.714224 0.000000 8 C 2.914497 2.359877 0.000000 9 C 2.164358 2.360191 1.408316 0.000000 10 C 3.765687 1.408886 1.489146 2.329908 0.000000 11 O 4.836689 2.235086 2.503317 3.538406 1.220586 12 C 2.831409 1.409431 2.329804 1.489230 2.279708 13 O 3.374876 2.235165 3.538369 2.503740 3.407325 14 H 3.619682 3.341719 1.092959 2.235689 2.248162 15 H 2.401819 3.343486 2.233809 1.091793 3.348315 16 H 3.293785 4.982872 2.721400 3.259516 4.043818 17 H 3.258915 5.654330 3.795252 4.193663 4.845404 18 H 2.151384 4.977149 3.256891 2.715923 4.639719 19 H 2.119889 5.651726 4.192129 3.794201 5.348170 20 H 3.806037 4.117999 2.562465 3.669261 2.962045 21 H 3.394946 3.461813 3.375927 3.868260 3.082057 22 H 2.172465 3.459152 3.864477 3.381797 3.899484 23 H 1.102326 4.109831 3.665217 2.561598 4.457305 11 12 13 14 15 11 O 0.000000 12 C 3.407671 0.000000 13 O 4.439723 1.220537 0.000000 14 H 2.928411 3.348272 4.535273 0.000000 15 H 4.535140 2.250061 2.931965 2.698849 0.000000 16 H 4.724034 4.643791 5.698387 2.235865 3.336715 17 H 5.437174 5.351259 6.293650 3.669496 4.417057 18 H 5.694681 4.037222 4.717235 3.342923 2.224879 19 H 6.289822 4.844000 5.436580 4.423156 3.663304 20 H 3.114972 4.465640 5.608290 2.489884 4.403098 21 H 3.311804 3.908636 4.713443 4.052841 4.819462 22 H 4.699724 3.090179 3.326562 4.818794 4.060157 23 H 5.598706 2.957501 3.112497 4.406162 2.493002 16 17 18 19 20 16 H 0.000000 17 H 1.800706 0.000000 18 H 2.289820 2.901330 0.000000 19 H 2.900092 2.258328 1.800942 0.000000 20 H 2.496179 2.597601 4.173650 4.217938 0.000000 21 H 4.310602 3.824083 4.931306 4.505662 2.505494 22 H 4.932593 4.503298 4.310573 3.824801 4.306011 23 H 4.174347 4.216624 2.495126 2.596789 4.888591 21 22 23 21 H 0.000000 22 H 2.508048 0.000000 23 H 4.306060 2.506940 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 -0.845099 0.693140 1.439543 2 6 0 -0.849367 -0.703548 1.433647 3 6 0 -1.307956 -1.356484 0.292138 4 6 0 -2.402907 -0.753818 -0.519995 5 6 0 -2.397144 0.769105 -0.514598 6 6 0 -1.299601 1.357969 0.303068 7 8 0 2.155020 -0.003589 0.218166 8 6 0 0.275860 -0.702048 -1.026796 9 6 0 0.279302 0.706263 -1.026138 10 6 0 1.463758 -1.141146 -0.243440 11 8 0 1.942577 -2.222760 0.057679 12 6 0 1.469966 1.138554 -0.243035 13 8 0 1.955026 2.216945 0.059452 14 1 0 -0.140761 -1.346970 -1.804654 15 1 0 -0.140061 1.351876 -1.800301 16 1 0 -2.354559 -1.133858 -1.574931 17 1 0 -3.379302 -1.119421 -0.094311 18 1 0 -2.343974 1.155923 -1.566936 19 1 0 -3.371552 1.138885 -0.088023 20 1 0 -1.161990 -2.443707 0.183757 21 1 0 -0.355087 -1.264126 2.241668 22 1 0 -0.348731 1.243888 2.253051 23 1 0 -1.145847 2.444824 0.201927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572810 0.8582767 0.6511249 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 468.6239344826 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) = -0.514991979542E-01 A.U. after 14 cycles Convg = 0.5731D-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 -0.000156253 -0.000336556 0.000744600 2 6 0.000276929 0.000081286 -0.000637577 3 6 -0.000239093 0.000059448 -0.000073852 4 6 0.000001988 -0.000072845 -0.000098078 5 6 -0.000366025 -0.000076498 -0.000225469 6 6 0.000287046 -0.000014284 0.000328146 7 8 -0.000059188 -0.000090518 0.000202216 8 6 0.000022781 0.000501277 -0.000065467 9 6 0.000748457 -0.000020508 -0.000622442 10 6 0.000220510 -0.000051584 0.000188922 11 8 0.000025203 -0.000005165 0.000056144 12 6 0.000144787 -0.000000367 -0.000374517 13 8 -0.000033016 0.000054504 -0.000055298 14 1 -0.000260739 -0.000215134 0.000062292 15 1 -0.000564139 0.000023612 0.000464503 16 1 0.000004494 0.000047136 0.000057875 17 1 -0.000010852 -0.000001166 -0.000010727 18 1 -0.000050072 -0.000007711 -0.000040383 19 1 -0.000053214 -0.000022791 0.000010246 20 1 -0.000011776 0.000085545 0.000007149 21 1 0.000035794 0.000020484 -0.000011825 22 1 -0.000010961 0.000089519 0.000054594 23 1 0.000047340 -0.000047683 0.000038944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748457 RMS 0.000236290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000707724 RMS 0.000108124 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 27 28 29 31 32 35 36 37 39 40 41 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 --- -0.04308 0.00120 0.00300 0.00789 0.00854 Eigenvalues --- 0.00939 0.01070 0.01231 0.01532 0.01837 Eigenvalues --- 0.02144 0.02244 0.02463 0.02668 0.03032 Eigenvalues --- 0.03325 0.03430 0.03580 0.03811 0.04032 Eigenvalues --- 0.04264 0.04454 0.04510 0.04844 0.04920 Eigenvalues --- 0.05570 0.06926 0.07708 0.07914 0.08485 Eigenvalues --- 0.10148 0.10525 0.11289 0.11464 0.12078 Eigenvalues --- 0.13362 0.14546 0.15640 0.16382 0.23046 Eigenvalues --- 0.26511 0.32748 0.33218 0.35761 0.35936 Eigenvalues --- 0.37681 0.38112 0.39968 0.40138 0.40493 Eigenvalues --- 0.40834 0.40933 0.41566 0.41802 0.44060 Eigenvalues --- 0.46063 0.47331 0.48035 0.54221 0.65111 Eigenvalues --- 0.72389 1.19668 1.20771 Eigenvectors required to have negative eigenvalues: R8 R16 R3 D17 D78 1 -0.52334 -0.40366 0.17834 -0.15483 0.14834 D7 D20 A54 D50 D23 1 0.14655 -0.14561 0.14557 -0.14444 0.14258 RFO step: Lambda0=7.108842571D-07 Lambda=-1.52144168D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00443760 RMS(Int)= 0.00000874 Iteration 2 RMS(Cart)= 0.00001090 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63939 0.00071 0.00000 0.00194 0.00194 2.64133 R2 2.63218 -0.00012 0.00000 0.00044 0.00044 2.63263 R3 6.38817 0.00003 0.00000 -0.00517 -0.00518 6.38299 R4 2.07999 -0.00002 0.00000 -0.00009 -0.00009 2.07989 R5 2.63186 0.00022 0.00000 0.00120 0.00120 2.63306 R6 2.07995 0.00003 0.00000 -0.00015 -0.00015 2.07980 R7 2.81670 0.00008 0.00000 0.00011 0.00011 2.81680 R8 4.08651 0.00009 0.00000 -0.00438 -0.00438 4.08213 R9 2.08308 0.00003 0.00000 0.00012 0.00012 2.08320 R10 2.87794 0.00011 0.00000 0.00007 0.00007 2.87801 R11 2.12092 0.00003 0.00000 0.00008 0.00008 2.12101 R12 2.12812 0.00001 0.00000 -0.00006 -0.00006 2.12806 R13 2.81559 0.00052 0.00000 0.00092 0.00092 2.81651 R14 2.12110 0.00001 0.00000 -0.00020 -0.00020 2.12090 R15 2.12808 0.00004 0.00000 0.00015 0.00015 2.12824 R16 4.09004 0.00007 0.00000 -0.00123 -0.00123 4.08881 R17 4.53878 0.00006 0.00000 -0.00537 -0.00536 4.53342 R18 2.08309 0.00004 0.00000 0.00004 0.00004 2.08313 R19 2.66241 -0.00004 0.00000 0.00008 0.00009 2.66249 R20 2.66344 -0.00028 0.00000 -0.00118 -0.00118 2.66226 R21 2.66133 -0.00011 0.00000 -0.00026 -0.00026 2.66107 R22 2.81408 0.00024 0.00000 0.00037 0.00037 2.81445 R23 2.06539 0.00004 0.00000 0.00000 0.00000 2.06539 R24 2.81424 -0.00005 0.00000 -0.00027 -0.00027 2.81396 R25 2.06319 0.00067 0.00000 0.00494 0.00494 2.06813 R26 2.30657 -0.00003 0.00000 -0.00007 -0.00007 2.30650 R27 2.30648 -0.00007 0.00000 0.00008 0.00008 2.30656 A1 2.06332 -0.00003 0.00000 -0.00050 -0.00051 2.06282 A2 1.76344 0.00001 0.00000 0.00206 0.00205 1.76549 A3 2.10002 0.00004 0.00000 0.00109 0.00110 2.10111 A4 2.10756 -0.00002 0.00000 -0.00065 -0.00065 2.10691 A5 2.11389 -0.00006 0.00000 -0.00346 -0.00346 2.11043 A6 2.06381 -0.00008 0.00000 -0.00078 -0.00078 2.06302 A7 2.09998 0.00005 0.00000 0.00042 0.00042 2.10041 A8 2.10691 0.00003 0.00000 0.00027 0.00027 2.10719 A9 2.09314 0.00001 0.00000 -0.00015 -0.00015 2.09299 A10 1.68792 -0.00008 0.00000 0.00332 0.00332 1.69125 A11 2.09368 0.00001 0.00000 -0.00034 -0.00034 2.09335 A12 1.65424 0.00009 0.00000 -0.00050 -0.00051 1.65373 A13 2.02918 -0.00001 0.00000 -0.00003 -0.00003 2.02915 A14 1.71281 -0.00003 0.00000 -0.00159 -0.00159 1.71122 A15 1.98189 0.00009 0.00000 -0.00046 -0.00046 1.98143 A16 1.92152 -0.00002 0.00000 0.00041 0.00041 1.92193 A17 1.87517 -0.00003 0.00000 0.00045 0.00045 1.87562 A18 1.91960 -0.00009 0.00000 -0.00064 -0.00064 1.91896 A19 1.90348 0.00001 0.00000 0.00054 0.00054 1.90403 A20 1.85742 0.00003 0.00000 -0.00026 -0.00026 1.85716 A21 1.98226 -0.00004 0.00000 0.00017 0.00017 1.98243 A22 1.91928 -0.00006 0.00000 0.00023 0.00023 1.91952 A23 1.90332 0.00005 0.00000 -0.00037 -0.00037 1.90295 A24 1.92135 0.00005 0.00000 0.00033 0.00033 1.92168 A25 1.87520 0.00002 0.00000 -0.00047 -0.00047 1.87473 A26 1.85768 -0.00003 0.00000 0.00007 0.00007 1.85775 A27 2.09380 0.00001 0.00000 -0.00057 -0.00057 2.09323 A28 1.69040 -0.00010 0.00000 -0.00178 -0.00178 1.68863 A29 2.09434 -0.00008 0.00000 -0.00010 -0.00010 2.09423 A30 1.65223 0.00002 0.00000 0.00266 0.00266 1.65488 A31 1.44449 0.00000 0.00000 0.00449 0.00450 1.44899 A32 2.02870 0.00007 0.00000 0.00051 0.00051 2.02921 A33 1.71003 0.00009 0.00000 -0.00036 -0.00036 1.70967 A34 1.42509 -0.00002 0.00000 -0.00356 -0.00356 1.42153 A35 1.88452 -0.00007 0.00000 -0.00034 -0.00034 1.88418 A36 1.87983 -0.00003 0.00000 -0.00057 -0.00058 1.87925 A37 1.74585 0.00007 0.00000 -0.00091 -0.00090 1.74495 A38 1.54711 -0.00004 0.00000 0.00099 0.00099 1.54810 A39 1.86781 -0.00011 0.00000 -0.00054 -0.00054 1.86727 A40 2.20351 -0.00008 0.00000 -0.00398 -0.00398 2.19952 A41 2.09956 0.00020 0.00000 0.00495 0.00495 2.10451 A42 1.87508 0.00018 0.00000 0.00102 0.00101 1.87609 A43 1.74457 -0.00003 0.00000 0.00189 0.00189 1.74647 A44 1.86761 -0.00001 0.00000 0.00010 0.00010 1.86771 A45 2.20193 0.00002 0.00000 0.00048 0.00048 2.20241 A46 2.10402 -0.00001 0.00000 -0.00010 -0.00010 2.10392 A47 1.90251 0.00003 0.00000 0.00027 0.00027 1.90278 A48 2.02883 -0.00007 0.00000 -0.00054 -0.00054 2.02829 A49 2.35181 0.00005 0.00000 0.00027 0.00027 2.35208 A50 1.90228 0.00016 0.00000 0.00052 0.00052 1.90280 A51 2.02831 -0.00008 0.00000 0.00005 0.00005 2.02837 A52 2.35256 -0.00008 0.00000 -0.00057 -0.00057 2.35199 A53 1.44911 0.00004 0.00000 -0.00262 -0.00262 1.44649 A54 5.07338 -0.00004 0.00000 -0.00508 -0.00508 5.06829 D1 -0.00021 0.00001 0.00000 0.00234 0.00234 0.00214 D2 2.97349 -0.00002 0.00000 0.00181 0.00181 2.97530 D3 -0.59484 0.00001 0.00000 0.00089 0.00089 -0.59395 D4 2.37885 -0.00002 0.00000 0.00036 0.00036 2.37921 D5 -2.97531 0.00006 0.00000 0.00281 0.00281 -2.97250 D6 -0.00161 0.00002 0.00000 0.00228 0.00228 0.00067 D7 0.58605 0.00000 0.00000 0.00076 0.00076 0.58682 D8 -1.14934 0.00004 0.00000 -0.00116 -0.00116 -1.15050 D9 -2.95301 0.00002 0.00000 0.00040 0.00040 -2.95261 D10 -2.72278 -0.00004 0.00000 0.00047 0.00047 -2.72231 D11 1.82501 0.00000 0.00000 -0.00146 -0.00146 1.82355 D12 0.02134 -0.00002 0.00000 0.00010 0.00010 0.02144 D13 -0.00211 0.00003 0.00000 0.00461 0.00461 0.00249 D14 -1.87385 0.00006 0.00000 0.00498 0.00498 -1.86887 D15 2.18472 -0.00001 0.00000 0.00510 0.00510 2.18982 D16 0.31298 0.00002 0.00000 0.00547 0.00547 0.31845 D17 -0.58640 -0.00004 0.00000 -0.00356 -0.00356 -0.58996 D18 1.14972 0.00002 0.00000 -0.00218 -0.00218 1.14754 D19 2.95497 -0.00006 0.00000 -0.00209 -0.00209 2.95288 D20 2.72379 -0.00001 0.00000 -0.00304 -0.00304 2.72074 D21 -1.82328 0.00006 0.00000 -0.00166 -0.00167 -1.82494 D22 -0.01803 -0.00002 0.00000 -0.00157 -0.00157 -0.01960 D23 0.56180 0.00004 0.00000 0.00116 0.00116 0.56296 D24 2.72276 -0.00002 0.00000 0.00030 0.00030 2.72306 D25 -1.54461 -0.00002 0.00000 0.00046 0.00046 -1.54415 D26 -1.19350 0.00007 0.00000 -0.00240 -0.00239 -1.19589 D27 0.96746 0.00001 0.00000 -0.00326 -0.00326 0.96421 D28 2.98327 0.00002 0.00000 -0.00310 -0.00310 2.98018 D29 -2.96529 0.00005 0.00000 -0.00033 -0.00033 -2.96562 D30 -0.80433 -0.00001 0.00000 -0.00119 -0.00119 -0.80552 D31 1.21148 0.00000 0.00000 -0.00103 -0.00103 1.21045 D32 -1.00706 -0.00004 0.00000 0.00654 0.00654 -1.00052 D33 0.94109 -0.00014 0.00000 0.00539 0.00539 0.94647 D34 3.04504 0.00007 0.00000 0.01055 0.01055 3.05558 D35 1.10352 -0.00003 0.00000 0.00685 0.00685 1.11037 D36 3.05166 -0.00013 0.00000 0.00571 0.00570 3.05737 D37 -1.12757 0.00008 0.00000 0.01086 0.01086 -1.11671 D38 -3.13030 -0.00002 0.00000 0.00645 0.00645 -3.12385 D39 -1.18215 -0.00012 0.00000 0.00530 0.00530 -1.17685 D40 0.92180 0.00008 0.00000 0.01046 0.01046 0.93226 D41 -0.00161 0.00000 0.00000 0.00208 0.00208 0.00047 D42 2.16019 0.00000 0.00000 0.00282 0.00282 2.16301 D43 -2.09217 -0.00004 0.00000 0.00282 0.00282 -2.08934 D44 -2.16361 0.00003 0.00000 0.00236 0.00237 -2.16125 D45 -0.00181 0.00002 0.00000 0.00310 0.00310 0.00129 D46 2.02902 -0.00001 0.00000 0.00311 0.00311 2.03213 D47 2.08878 0.00004 0.00000 0.00273 0.00273 2.09151 D48 -2.03260 0.00003 0.00000 0.00347 0.00346 -2.02914 D49 -0.00178 -0.00001 0.00000 0.00347 0.00347 0.00169 D50 -0.55951 -0.00006 0.00000 -0.00328 -0.00329 -0.56280 D51 1.19760 -0.00017 0.00000 -0.00387 -0.00388 1.19373 D52 1.62204 0.00000 0.00000 -0.00103 -0.00103 1.62100 D53 2.96512 -0.00004 0.00000 -0.00281 -0.00281 2.96231 D54 -2.72019 0.00001 0.00000 -0.00397 -0.00397 -2.72416 D55 -0.96307 -0.00010 0.00000 -0.00456 -0.00456 -0.96763 D56 -0.53864 0.00007 0.00000 -0.00172 -0.00172 -0.54036 D57 0.80445 0.00002 0.00000 -0.00350 -0.00350 0.80095 D58 1.54695 0.00000 0.00000 -0.00397 -0.00397 1.54298 D59 -2.97912 -0.00011 0.00000 -0.00456 -0.00456 -2.98368 D60 -2.55469 0.00006 0.00000 -0.00171 -0.00172 -2.55640 D61 -1.21160 0.00001 0.00000 -0.00349 -0.00349 -1.21509 D62 0.99991 0.00011 0.00000 0.00710 0.00710 1.00700 D63 -0.94600 0.00008 0.00000 0.00590 0.00590 -0.94010 D64 -1.11138 0.00012 0.00000 0.00748 0.00748 -1.10390 D65 -3.05729 0.00008 0.00000 0.00628 0.00628 -3.05101 D66 3.12379 0.00003 0.00000 0.00648 0.00648 3.13027 D67 1.17788 -0.00001 0.00000 0.00529 0.00529 1.18317 D68 -0.00816 -0.00001 0.00000 -0.00097 -0.00097 -0.00913 D69 3.12512 0.00000 0.00000 -0.00116 -0.00116 3.12397 D70 0.00856 0.00002 0.00000 -0.00114 -0.00114 0.00742 D71 -3.12569 0.00005 0.00000 -0.00138 -0.00138 -3.12707 D72 0.00413 0.00000 0.00000 -0.00745 -0.00745 -0.00333 D73 1.86452 0.00003 0.00000 -0.00487 -0.00487 1.85966 D74 -1.76795 0.00005 0.00000 -0.00394 -0.00394 -1.77189 D75 -1.85976 -0.00003 0.00000 -0.00597 -0.00597 -1.86573 D76 0.00063 0.00001 0.00000 -0.00338 -0.00338 -0.00274 D77 2.65135 0.00003 0.00000 -0.00245 -0.00245 2.64890 D78 1.77963 -0.00012 0.00000 -0.00851 -0.00851 1.77112 D79 -2.64316 -0.00008 0.00000 -0.00592 -0.00592 -2.64908 D80 0.00755 -0.00007 0.00000 -0.00499 -0.00499 0.00256 D81 -1.95289 0.00004 0.00000 0.00396 0.00396 -1.94892 D82 1.19920 0.00003 0.00000 0.00420 0.00421 1.20340 D83 0.00461 0.00000 0.00000 0.00280 0.00280 0.00741 D84 -3.12650 -0.00001 0.00000 0.00305 0.00304 -3.12345 D85 2.68394 0.00000 0.00000 0.00224 0.00224 2.68618 D86 -0.44716 -0.00001 0.00000 0.00248 0.00248 -0.44468 D87 1.94606 0.00016 0.00000 0.00480 0.00480 1.95086 D88 -1.20481 0.00012 0.00000 0.00511 0.00510 -1.19971 D89 -0.00567 -0.00002 0.00000 0.00290 0.00291 -0.00277 D90 3.12664 -0.00006 0.00000 0.00321 0.00321 3.12985 D91 -2.68950 -0.00004 0.00000 0.00184 0.00185 -2.68766 D92 0.44281 -0.00008 0.00000 0.00215 0.00215 0.44496 Item Value Threshold Converged? Maximum Force 0.000708 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.016819 0.001800 NO RMS Displacement 0.004436 0.001200 NO Predicted change in Energy=-7.258576D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342604 -0.959648 1.054824 2 6 0 -0.216254 -0.516179 -0.264655 3 6 0 -1.241608 0.261311 -0.799071 4 6 0 -2.652849 0.016079 -0.386623 5 6 0 -2.790723 -0.468688 1.050547 6 6 0 -1.488121 -0.602091 1.762456 7 8 0 1.192063 1.955271 1.436145 8 6 0 -0.971848 1.970815 0.493664 9 6 0 -1.095786 1.524869 1.823604 10 6 0 0.473093 2.245752 0.259799 11 8 0 1.127863 2.657300 -0.684469 12 6 0 0.272589 1.520318 2.410889 13 8 0 0.737641 1.241102 3.504315 14 1 0 -1.738090 2.495916 -0.082271 15 1 0 -1.975635 1.639538 2.464267 16 1 0 -3.266165 0.943753 -0.538346 17 1 0 -3.077240 -0.762830 -1.080410 18 1 0 -3.474329 0.214064 1.621654 19 1 0 -3.280293 -1.482926 1.050633 20 1 0 -1.097594 0.773663 -1.764474 21 1 0 0.734466 -0.641558 -0.804742 22 1 0 0.507391 -1.437391 1.565374 23 1 0 -1.541996 -0.778625 2.849239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397732 0.000000 3 C 2.394969 1.393357 0.000000 4 C 2.892583 2.497032 1.490588 0.000000 5 C 2.496867 2.891350 2.520663 1.522979 0.000000 6 C 1.393125 2.394620 2.714342 2.521362 1.490431 7 O 3.316228 3.314234 3.713280 4.676141 4.678338 8 C 3.049338 2.707602 2.160170 2.724272 3.093476 9 C 2.707606 3.049636 2.914835 3.096125 2.728497 10 C 3.401767 2.894567 2.828323 3.893690 4.318097 11 O 4.274311 3.471868 3.371689 4.621531 5.304470 12 C 2.892682 3.397767 3.765864 4.318216 3.897506 13 O 3.465580 4.266508 4.836998 5.304291 4.625334 14 H 3.896318 3.379640 2.398698 2.660640 3.343679 15 H 3.377734 3.897378 3.617690 3.349897 2.666006 16 H 3.835145 3.392384 2.152333 1.122389 2.178444 17 H 3.475082 2.985219 2.120746 1.126121 2.170159 18 H 3.392138 3.834902 3.293507 2.178808 1.122333 19 H 2.983933 3.471732 3.258835 2.169425 1.126215 20 H 3.394527 2.165620 1.102382 2.211612 3.512046 21 H 2.172382 1.100582 2.172573 3.475803 3.987347 22 H 1.100632 2.172855 3.396349 3.988731 3.475771 23 H 2.165927 3.394527 3.805505 3.512314 2.211486 6 7 8 9 10 6 C 0.000000 7 O 3.718866 0.000000 8 C 2.914827 2.360302 0.000000 9 C 2.163706 2.360005 1.408179 0.000000 10 C 3.770219 1.408931 1.489342 2.329494 0.000000 11 O 4.842979 2.234720 2.503607 3.538001 1.220548 12 C 2.832875 1.408809 2.329661 1.489085 2.278956 13 O 3.374233 2.234696 3.538199 2.503352 3.406786 14 H 3.614299 3.344201 1.092959 2.233349 2.251428 15 H 2.398981 3.345300 2.236204 1.094409 3.350141 16 H 3.293140 4.979718 2.717314 3.259916 4.039096 17 H 3.260832 5.652263 3.792519 4.194404 4.842788 18 H 2.151967 4.984119 3.258980 2.723318 4.643765 19 H 2.120011 5.654361 4.191356 3.796892 5.349427 20 H 3.805844 4.108855 2.558940 3.665872 2.954960 21 H 3.395873 3.460418 3.379624 3.866708 3.088385 22 H 2.172241 3.463471 3.866856 3.378142 3.907844 23 H 1.102345 4.116565 3.665136 2.560686 4.462358 11 12 13 14 15 11 O 0.000000 12 C 3.406679 0.000000 13 O 4.438897 1.220581 0.000000 14 H 2.932981 3.348204 4.535130 0.000000 15 H 4.536748 2.252015 2.932971 2.697159 0.000000 16 H 4.718589 4.642542 5.697543 2.225360 3.341448 17 H 5.434791 5.350073 6.291961 3.661834 4.421498 18 H 5.698051 4.045811 4.726512 3.335377 2.233396 19 H 6.291574 4.846932 5.439181 4.415093 3.667462 20 H 3.109205 4.457415 5.598815 2.491225 4.404878 21 H 3.324409 3.902219 4.702381 4.059463 4.820214 22 H 4.713096 3.085137 3.314640 4.819525 4.054740 23 H 5.605428 2.961420 3.115312 4.399412 2.486716 16 17 18 19 20 16 H 0.000000 17 H 1.800542 0.000000 18 H 2.289407 2.900543 0.000000 19 H 2.900660 2.258564 1.800970 0.000000 20 H 2.497003 2.597644 4.174672 4.216776 0.000000 21 H 4.311522 3.823585 4.932894 4.502067 2.506068 22 H 4.933073 4.506082 4.310982 3.822771 4.307275 23 H 4.173138 4.218930 2.495257 2.598596 4.888092 21 22 23 21 H 0.000000 22 H 2.510450 0.000000 23 H 4.307278 2.506446 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 -0.848226 0.703568 1.434902 2 6 0 -0.846148 -0.694156 1.439168 3 6 0 -1.299829 -1.356798 0.300519 4 6 0 -2.398819 -0.766182 -0.515107 5 6 0 -2.402315 0.756789 -0.518638 6 6 0 -1.306275 1.357527 0.293269 7 8 0 2.155420 0.000719 0.217740 8 6 0 0.276682 -0.704907 -1.024619 9 6 0 0.277783 0.703268 -1.027462 10 6 0 1.467347 -1.139374 -0.242510 11 8 0 1.950786 -2.218910 0.058533 12 6 0 1.466618 1.139582 -0.244086 13 8 0 1.947396 2.219986 0.058232 14 1 0 -0.143729 -1.348935 -1.801178 15 1 0 -0.143283 1.348222 -1.804939 16 1 0 -2.348019 -1.151441 -1.568080 17 1 0 -3.372969 -1.135779 -0.087815 18 1 0 -2.354648 1.137950 -1.573188 19 1 0 -3.377873 1.122777 -0.091205 20 1 0 -1.147091 -2.443817 0.198997 21 1 0 -0.350717 -1.246954 2.251722 22 1 0 -0.354091 1.263480 2.243431 23 1 0 -1.157304 2.444240 0.183594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575368 0.8581589 0.6511045 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 468.6197467310 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) = -0.514998705934E-01 A.U. after 13 cycles Convg = 0.4791D-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 -0.000194164 0.000134817 -0.000534945 2 6 -0.000191902 -0.000055670 0.000559886 3 6 0.000093108 -0.000120615 0.000047581 4 6 0.000027678 -0.000075564 0.000029246 5 6 -0.000060622 -0.000235504 -0.000067469 6 6 0.000194460 0.000208235 -0.000004479 7 8 0.000046641 -0.000006489 -0.000090958 8 6 0.000046347 0.000292377 -0.000121393 9 6 -0.000855796 -0.000386195 0.000814072 10 6 -0.000022894 0.000112795 -0.000085071 11 8 -0.000001781 -0.000021208 -0.000047210 12 6 -0.000089657 -0.000078138 0.000195776 13 8 0.000003743 0.000049952 0.000051603 14 1 0.000110735 0.000091805 -0.000135777 15 1 0.000870705 -0.000016574 -0.000600837 16 1 0.000014238 0.000030369 -0.000005831 17 1 0.000016991 -0.000029864 0.000026078 18 1 0.000011426 0.000060241 -0.000009428 19 1 -0.000040528 0.000019749 0.000042603 20 1 -0.000019562 -0.000003549 -0.000013975 21 1 0.000014898 0.000036440 0.000044515 22 1 0.000022213 0.000070797 -0.000081952 23 1 0.000003724 -0.000078209 -0.000012034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870705 RMS 0.000234765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000794022 RMS 0.000096587 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 27 28 29 31 32 35 36 37 39 40 41 43 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 --- -0.04276 0.00029 0.00131 0.00793 0.00862 Eigenvalues --- 0.00927 0.01087 0.01243 0.01522 0.01826 Eigenvalues --- 0.02110 0.02249 0.02441 0.02665 0.03034 Eigenvalues --- 0.03335 0.03479 0.03581 0.03780 0.04038 Eigenvalues --- 0.04255 0.04439 0.04543 0.04873 0.04967 Eigenvalues --- 0.05570 0.06950 0.07727 0.07914 0.08487 Eigenvalues --- 0.10150 0.10512 0.11299 0.11466 0.12083 Eigenvalues --- 0.13370 0.14516 0.15656 0.16387 0.23459 Eigenvalues --- 0.26552 0.32755 0.33221 0.35776 0.35935 Eigenvalues --- 0.37731 0.38183 0.39968 0.40138 0.40492 Eigenvalues --- 0.40833 0.40930 0.41571 0.41810 0.44068 Eigenvalues --- 0.46063 0.47336 0.48025 0.54252 0.65164 Eigenvalues --- 0.72404 1.19668 1.20773 Eigenvectors required to have negative eigenvalues: R8 R16 R3 D17 D78 1 -0.51544 -0.41200 0.16844 -0.15357 0.14857 D20 A54 D7 D85 D50 1 -0.14603 0.14603 0.14433 -0.14409 -0.14388 RFO step: Lambda0=2.005310369D-09 Lambda=-8.54641917D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112069 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64133 -0.00059 0.00000 -0.00144 -0.00144 2.63989 R2 2.63263 0.00000 0.00000 0.00022 0.00022 2.63285 R3 6.38299 -0.00023 0.00000 0.00098 0.00098 6.38398 R4 2.07989 -0.00005 0.00000 0.00001 0.00001 2.07990 R5 2.63306 -0.00012 0.00000 -0.00029 -0.00029 2.63277 R6 2.07980 -0.00001 0.00000 0.00011 0.00011 2.07991 R7 2.81680 -0.00003 0.00000 -0.00006 -0.00006 2.81675 R8 4.08213 0.00010 0.00000 0.00379 0.00379 4.08592 R9 2.08320 0.00001 0.00000 -0.00006 -0.00006 2.08314 R10 2.87801 -0.00006 0.00000 -0.00002 -0.00002 2.87799 R11 2.12101 0.00002 0.00000 0.00007 0.00007 2.12107 R12 2.12806 0.00000 0.00000 -0.00004 -0.00004 2.12802 R13 2.81651 0.00003 0.00000 0.00024 0.00024 2.81674 R14 2.12090 0.00002 0.00000 0.00007 0.00007 2.12097 R15 2.12824 0.00000 0.00000 -0.00010 -0.00010 2.12814 R16 4.08881 0.00004 0.00000 -0.00153 -0.00153 4.08729 R17 4.53342 -0.00003 0.00000 0.00033 0.00033 4.53375 R18 2.08313 0.00000 0.00000 -0.00004 -0.00004 2.08309 R19 2.66249 0.00007 0.00000 0.00000 0.00000 2.66249 R20 2.66226 0.00018 0.00000 0.00029 0.00029 2.66256 R21 2.66107 0.00035 0.00000 0.00056 0.00056 2.66164 R22 2.81445 -0.00003 0.00000 -0.00009 -0.00009 2.81435 R23 2.06539 0.00004 0.00000 -0.00013 -0.00013 2.06526 R24 2.81396 0.00001 0.00000 0.00024 0.00024 2.81420 R25 2.06813 -0.00079 0.00000 -0.00354 -0.00354 2.06459 R26 2.30650 0.00003 0.00000 0.00004 0.00004 2.30654 R27 2.30656 0.00004 0.00000 -0.00002 -0.00002 2.30654 A1 2.06282 0.00006 0.00000 0.00023 0.00023 2.06305 A2 1.76549 -0.00003 0.00000 -0.00066 -0.00066 1.76483 A3 2.10111 -0.00005 0.00000 -0.00069 -0.00069 2.10043 A4 2.10691 -0.00001 0.00000 0.00018 0.00018 2.10709 A5 2.11043 0.00000 0.00000 0.00022 0.00022 2.11065 A6 2.06302 0.00011 0.00000 0.00059 0.00059 2.06361 A7 2.10041 -0.00008 0.00000 -0.00032 -0.00032 2.10008 A8 2.10719 -0.00003 0.00000 -0.00026 -0.00026 2.10692 A9 2.09299 -0.00006 0.00000 -0.00052 -0.00052 2.09247 A10 1.69125 0.00003 0.00000 -0.00042 -0.00042 1.69083 A11 2.09335 0.00003 0.00000 0.00024 0.00024 2.09358 A12 1.65373 0.00006 0.00000 0.00001 0.00001 1.65374 A13 2.02915 0.00002 0.00000 0.00031 0.00031 2.02946 A14 1.71122 -0.00005 0.00000 0.00034 0.00034 1.71156 A15 1.98143 0.00000 0.00000 0.00030 0.00030 1.98173 A16 1.92193 -0.00003 0.00000 -0.00054 -0.00054 1.92140 A17 1.87562 0.00002 0.00000 0.00018 0.00018 1.87580 A18 1.91896 0.00003 0.00000 -0.00007 -0.00007 1.91890 A19 1.90403 -0.00004 0.00000 -0.00022 -0.00022 1.90381 A20 1.85716 0.00002 0.00000 0.00036 0.00036 1.85752 A21 1.98243 -0.00007 0.00000 -0.00015 -0.00016 1.98228 A22 1.91952 0.00001 0.00000 -0.00033 -0.00033 1.91918 A23 1.90295 0.00003 0.00000 0.00038 0.00038 1.90333 A24 1.92168 0.00002 0.00000 -0.00022 -0.00022 1.92146 A25 1.87473 0.00002 0.00000 0.00032 0.00032 1.87505 A26 1.85775 -0.00001 0.00000 0.00006 0.00006 1.85781 A27 2.09323 -0.00007 0.00000 -0.00126 -0.00126 2.09197 A28 1.68863 0.00006 0.00000 0.00113 0.00113 1.68976 A29 2.09423 0.00006 0.00000 0.00029 0.00028 2.09452 A30 1.65488 0.00006 0.00000 0.00074 0.00074 1.65562 A31 1.44899 0.00011 0.00000 0.00085 0.00085 1.44984 A32 2.02921 -0.00002 0.00000 0.00007 0.00006 2.02928 A33 1.70967 -0.00007 0.00000 0.00044 0.00044 1.71010 A34 1.42153 0.00007 0.00000 0.00122 0.00122 1.42276 A35 1.88418 0.00010 0.00000 0.00015 0.00015 1.88432 A36 1.87925 -0.00009 0.00000 -0.00124 -0.00124 1.87801 A37 1.74495 0.00000 0.00000 -0.00012 -0.00012 1.74483 A38 1.54810 0.00005 0.00000 0.00008 0.00008 1.54819 A39 1.86727 0.00002 0.00000 0.00005 0.00005 1.86733 A40 2.19952 0.00009 0.00000 0.00226 0.00226 2.20178 A41 2.10451 -0.00010 0.00000 -0.00177 -0.00177 2.10274 A42 1.87609 -0.00007 0.00000 0.00103 0.00103 1.87712 A43 1.74647 0.00002 0.00000 -0.00020 -0.00020 1.74626 A44 1.86771 -0.00002 0.00000 -0.00010 -0.00010 1.86760 A45 2.20241 -0.00003 0.00000 -0.00063 -0.00063 2.20178 A46 2.10392 0.00000 0.00000 -0.00063 -0.00063 2.10328 A47 1.90278 -0.00004 0.00000 0.00002 0.00002 1.90280 A48 2.02829 0.00005 0.00000 0.00012 0.00012 2.02841 A49 2.35208 -0.00001 0.00000 -0.00014 -0.00014 2.35194 A50 1.90280 -0.00006 0.00000 -0.00012 -0.00012 1.90268 A51 2.02837 0.00003 0.00000 0.00004 0.00004 2.02841 A52 2.35199 0.00003 0.00000 0.00007 0.00007 2.35206 A53 1.44649 0.00001 0.00000 -0.00003 -0.00003 1.44646 A54 5.06829 0.00004 0.00000 0.00139 0.00139 5.06968 D1 0.00214 -0.00004 0.00000 -0.00163 -0.00163 0.00051 D2 2.97530 -0.00001 0.00000 -0.00166 -0.00166 2.97363 D3 -0.59395 -0.00010 0.00000 -0.00082 -0.00082 -0.59478 D4 2.37921 -0.00007 0.00000 -0.00086 -0.00086 2.37835 D5 -2.97250 -0.00001 0.00000 0.00017 0.00017 -2.97233 D6 0.00067 0.00001 0.00000 0.00014 0.00014 0.00080 D7 0.58682 0.00007 0.00000 0.00239 0.00239 0.58921 D8 -1.15050 -0.00002 0.00000 0.00111 0.00111 -1.14939 D9 -2.95261 0.00001 0.00000 -0.00018 -0.00018 -2.95280 D10 -2.72231 0.00004 0.00000 0.00050 0.00050 -2.72182 D11 1.82355 -0.00005 0.00000 -0.00078 -0.00078 1.82277 D12 0.02144 -0.00002 0.00000 -0.00208 -0.00208 0.01936 D13 0.00249 -0.00004 0.00000 -0.00101 -0.00101 0.00149 D14 -1.86887 -0.00003 0.00000 -0.00082 -0.00082 -1.86969 D15 2.18982 -0.00006 0.00000 -0.00190 -0.00190 2.18792 D16 0.31845 -0.00006 0.00000 -0.00170 -0.00170 0.31675 D17 -0.58996 -0.00001 0.00000 0.00096 0.00096 -0.58900 D18 1.14754 0.00007 0.00000 0.00060 0.00060 1.14814 D19 2.95288 0.00003 0.00000 0.00081 0.00081 2.95369 D20 2.72074 -0.00003 0.00000 0.00100 0.00100 2.72175 D21 -1.82494 0.00004 0.00000 0.00064 0.00064 -1.82430 D22 -0.01960 0.00001 0.00000 0.00085 0.00085 -0.01875 D23 0.56296 0.00000 0.00000 -0.00112 -0.00112 0.56184 D24 2.72306 0.00002 0.00000 -0.00140 -0.00140 2.72166 D25 -1.54415 0.00004 0.00000 -0.00116 -0.00116 -1.54531 D26 -1.19589 -0.00005 0.00000 -0.00054 -0.00054 -1.19643 D27 0.96421 -0.00004 0.00000 -0.00082 -0.00082 0.96339 D28 2.98018 -0.00002 0.00000 -0.00058 -0.00058 2.97960 D29 -2.96562 -0.00003 0.00000 -0.00098 -0.00098 -2.96660 D30 -0.80552 -0.00001 0.00000 -0.00126 -0.00126 -0.80678 D31 1.21045 0.00000 0.00000 -0.00102 -0.00102 1.20943 D32 -1.00052 0.00005 0.00000 -0.00048 -0.00048 -1.00101 D33 0.94647 0.00005 0.00000 -0.00087 -0.00087 0.94561 D34 3.05558 -0.00004 0.00000 -0.00267 -0.00267 3.05292 D35 1.11037 0.00001 0.00000 -0.00109 -0.00109 1.10928 D36 3.05737 0.00000 0.00000 -0.00147 -0.00147 3.05590 D37 -1.11671 -0.00009 0.00000 -0.00327 -0.00327 -1.11998 D38 -3.12385 0.00003 0.00000 -0.00071 -0.00071 -3.12456 D39 -1.17685 0.00002 0.00000 -0.00109 -0.00109 -1.17794 D40 0.93226 -0.00007 0.00000 -0.00289 -0.00289 0.92937 D41 0.00047 -0.00001 0.00000 0.00166 0.00166 0.00213 D42 2.16301 -0.00002 0.00000 0.00100 0.00100 2.16401 D43 -2.08934 -0.00002 0.00000 0.00109 0.00109 -2.08825 D44 -2.16125 0.00000 0.00000 0.00219 0.00219 -2.15905 D45 0.00129 -0.00001 0.00000 0.00153 0.00153 0.00283 D46 2.03213 0.00000 0.00000 0.00163 0.00163 2.03376 D47 2.09151 -0.00001 0.00000 0.00193 0.00193 2.09343 D48 -2.02914 -0.00002 0.00000 0.00127 0.00127 -2.02787 D49 0.00169 -0.00002 0.00000 0.00136 0.00136 0.00306 D50 -0.56280 0.00000 0.00000 -0.00224 -0.00224 -0.56504 D51 1.19373 0.00009 0.00000 -0.00071 -0.00072 1.19301 D52 1.62100 -0.00010 0.00000 -0.00166 -0.00166 1.61934 D53 2.96231 0.00004 0.00000 0.00018 0.00018 2.96249 D54 -2.72416 0.00002 0.00000 -0.00152 -0.00152 -2.72568 D55 -0.96763 0.00011 0.00000 0.00001 0.00001 -0.96763 D56 -0.54036 -0.00008 0.00000 -0.00094 -0.00094 -0.54130 D57 0.80095 0.00006 0.00000 0.00090 0.00090 0.80185 D58 1.54298 0.00001 0.00000 -0.00165 -0.00165 1.54134 D59 -2.98368 0.00010 0.00000 -0.00012 -0.00012 -2.98380 D60 -2.55640 -0.00009 0.00000 -0.00106 -0.00106 -2.55747 D61 -1.21509 0.00005 0.00000 0.00077 0.00077 -1.21432 D62 1.00700 -0.00011 0.00000 -0.00163 -0.00163 1.00537 D63 -0.94010 -0.00008 0.00000 -0.00176 -0.00176 -0.94186 D64 -1.10390 -0.00007 0.00000 -0.00068 -0.00068 -1.10459 D65 -3.05101 -0.00003 0.00000 -0.00081 -0.00081 -3.05182 D66 3.13027 -0.00005 0.00000 -0.00097 -0.00097 3.12930 D67 1.18317 -0.00001 0.00000 -0.00110 -0.00110 1.18207 D68 -0.00913 0.00001 0.00000 -0.00037 -0.00037 -0.00950 D69 3.12397 0.00004 0.00000 -0.00032 -0.00032 3.12365 D70 0.00742 0.00001 0.00000 0.00152 0.00152 0.00894 D71 -3.12707 0.00002 0.00000 0.00192 0.00192 -3.12515 D72 -0.00333 0.00002 0.00000 0.00106 0.00106 -0.00226 D73 1.85966 0.00000 0.00000 0.00122 0.00122 1.86087 D74 -1.77189 -0.00010 0.00000 -0.00177 -0.00177 -1.77365 D75 -1.86573 0.00005 0.00000 0.00169 0.00169 -1.86403 D76 -0.00274 0.00003 0.00000 0.00185 0.00185 -0.00090 D77 2.64890 -0.00007 0.00000 -0.00114 -0.00114 2.64776 D78 1.77112 0.00005 0.00000 0.00124 0.00124 1.77236 D79 -2.64908 0.00003 0.00000 0.00140 0.00139 -2.64769 D80 0.00256 -0.00007 0.00000 -0.00159 -0.00159 0.00097 D81 -1.94892 0.00006 0.00000 0.00041 0.00041 -1.94852 D82 1.20340 0.00003 0.00000 0.00034 0.00034 1.20374 D83 0.00741 -0.00003 0.00000 -0.00098 -0.00098 0.00642 D84 -3.12345 -0.00006 0.00000 -0.00105 -0.00105 -3.12450 D85 2.68618 0.00003 0.00000 0.00078 0.00078 2.68696 D86 -0.44468 0.00000 0.00000 0.00071 0.00071 -0.44397 D87 1.95086 -0.00011 0.00000 -0.00113 -0.00113 1.94973 D88 -1.19971 -0.00012 0.00000 -0.00163 -0.00163 -1.20135 D89 -0.00277 -0.00003 0.00000 -0.00214 -0.00214 -0.00491 D90 3.12985 -0.00004 0.00000 -0.00265 -0.00265 3.12720 D91 -2.68766 0.00008 0.00000 0.00065 0.00065 -2.68701 D92 0.44496 0.00007 0.00000 0.00015 0.00015 0.44510 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.004715 0.001800 NO RMS Displacement 0.001121 0.001200 YES Predicted change in Energy=-4.273207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342998 -0.959962 1.053643 2 6 0 -0.217109 -0.516338 -0.265020 3 6 0 -1.242330 0.260866 -0.799703 4 6 0 -2.653258 0.015606 -0.386311 5 6 0 -2.790558 -0.469749 1.050703 6 6 0 -1.487600 -0.601502 1.762530 7 8 0 1.191988 1.954357 1.437110 8 6 0 -0.971547 1.972108 0.493875 9 6 0 -1.096322 1.524833 1.823605 10 6 0 0.473698 2.245629 0.260546 11 8 0 1.129085 2.656570 -0.683588 12 6 0 0.271754 1.520625 2.411905 13 8 0 0.735998 1.242954 3.506054 14 1 0 -1.735618 2.498411 -0.083714 15 1 0 -1.974648 1.640860 2.462915 16 1 0 -3.266064 0.943806 -0.537136 17 1 0 -3.078421 -0.762926 -1.080013 18 1 0 -3.474664 0.212525 1.621854 19 1 0 -3.279229 -1.484364 1.050931 20 1 0 -1.098632 0.772708 -1.765389 21 1 0 0.733770 -0.641344 -0.805030 22 1 0 0.507739 -1.437285 1.563357 23 1 0 -1.541065 -0.778576 2.849227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396969 0.000000 3 C 2.394601 1.393201 0.000000 4 C 2.891799 2.496497 1.490558 0.000000 5 C 2.496171 2.890664 2.520876 1.522968 0.000000 6 C 1.393244 2.394234 2.714568 2.521329 1.490556 7 O 3.316095 3.314685 3.714451 4.676487 4.678277 8 C 3.050483 2.708774 2.162178 2.725945 3.095404 9 C 2.708236 3.049877 2.915592 3.096052 2.728767 10 C 3.401736 2.895150 2.829870 3.894776 4.318912 11 O 4.273675 3.472000 3.372905 4.622681 5.305209 12 C 2.894150 3.399137 3.767475 4.318656 3.897720 13 O 3.468629 4.269018 4.839196 5.305086 4.625872 14 H 3.897860 3.380452 2.400537 2.664197 3.348101 15 H 3.378255 3.896675 3.617368 3.349634 2.667344 16 H 3.833957 3.391489 2.151941 1.122424 2.178412 17 H 3.474745 2.985319 2.120839 1.126100 2.169970 18 H 3.391890 3.834475 3.293872 2.178580 1.122369 19 H 2.982694 3.470645 3.258778 2.169657 1.126162 20 H 3.394124 2.165602 1.102353 2.211769 3.512363 21 H 2.171546 1.100640 2.172321 3.475466 3.986738 22 H 1.100636 2.171753 3.395661 3.987982 3.475299 23 H 2.166192 3.394136 3.805834 3.512321 2.211626 6 7 8 9 10 6 C 0.000000 7 O 3.717326 0.000000 8 C 2.915350 2.360274 0.000000 9 C 2.162898 2.360135 1.408477 0.000000 10 C 3.769457 1.408929 1.489292 2.329735 0.000000 11 O 4.842062 2.234819 2.503510 3.538260 1.220571 12 C 2.832038 1.408964 2.329909 1.489210 2.279201 13 O 3.374356 2.234850 3.538446 2.503494 3.406975 14 H 3.616572 3.343618 1.092890 2.234820 2.250221 15 H 2.399155 3.343373 2.234515 1.092536 3.348220 16 H 3.292321 4.979266 2.717572 3.258600 4.039414 17 H 3.261414 5.652958 3.794266 4.194468 4.844178 18 H 2.151942 4.984552 3.260991 2.723851 4.645023 19 H 2.120319 5.653824 4.193197 3.797021 5.349955 20 H 3.806044 4.110868 2.561051 3.666958 2.957386 21 H 3.395355 3.460465 3.380146 3.866688 3.088317 22 H 2.172459 3.462279 3.867304 3.378592 3.906704 23 H 1.102326 4.114921 3.665828 2.560348 4.461654 11 12 13 14 15 11 O 0.000000 12 C 3.406973 0.000000 13 O 4.439136 1.220567 0.000000 14 H 2.931107 3.348690 4.535581 0.000000 15 H 4.534899 2.250196 2.931563 2.697749 0.000000 16 H 4.719359 4.641737 5.696786 2.228150 3.339753 17 H 5.436287 5.350867 6.293279 3.664977 4.421408 18 H 5.699379 4.046104 4.726697 3.340437 2.235526 19 H 6.291989 4.846823 5.439480 4.419576 3.669149 20 H 3.111584 4.459499 5.601349 2.492355 4.404504 21 H 3.323742 3.903363 4.704894 4.059092 4.819071 22 H 4.711102 3.086253 3.318111 4.820291 4.055420 23 H 5.604525 2.960387 3.114967 4.402117 2.488152 16 17 18 19 20 16 H 0.000000 17 H 1.800794 0.000000 18 H 2.289001 2.899758 0.000000 19 H 2.901403 2.258698 1.800993 0.000000 20 H 2.497127 2.597591 4.175254 4.216757 0.000000 21 H 4.310816 3.824029 4.932522 4.501048 2.505899 22 H 4.931862 4.505853 4.311012 3.821770 4.306397 23 H 4.172490 4.219317 2.495501 2.598696 4.888446 21 22 23 21 H 0.000000 22 H 2.508759 0.000000 23 H 4.306657 2.506982 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 -0.849061 0.701611 1.435541 2 6 0 -0.847826 -0.695355 1.438089 3 6 0 -1.301653 -1.356969 0.299091 4 6 0 -2.399554 -0.764175 -0.516367 5 6 0 -2.402132 0.758790 -0.517807 6 6 0 -1.304782 1.357591 0.293992 7 8 0 2.155048 0.000217 0.219048 8 6 0 0.277714 -0.704747 -1.025755 9 6 0 0.278148 0.703730 -1.026965 10 6 0 1.467396 -1.139616 -0.242469 11 8 0 1.950250 -2.219412 0.058668 12 6 0 1.467229 1.139585 -0.243471 13 8 0 1.949041 2.219723 0.058099 14 1 0 -0.140905 -1.350026 -1.802145 15 1 0 -0.140695 1.347723 -1.803804 16 1 0 -2.347683 -1.147959 -1.569863 17 1 0 -3.374394 -1.133532 -0.090499 18 1 0 -2.354543 1.141030 -1.572008 19 1 0 -3.377128 1.125164 -0.089563 20 1 0 -1.150131 -2.444070 0.196945 21 1 0 -0.352622 -1.249170 2.250167 22 1 0 -0.354290 1.259583 2.245027 23 1 0 -1.155184 2.444361 0.185943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574450 0.8578945 0.6509410 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 468.5976610286 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) = -0.515033196788E-01 A.U. after 12 cycles Convg = 0.9569D-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 -0.000075241 0.000071898 0.000276374 2 6 0.000073506 0.000108674 -0.000184490 3 6 -0.000048299 -0.000005779 0.000082008 4 6 -0.000014844 0.000026539 0.000002055 5 6 -0.000042110 -0.000052813 0.000037919 6 6 0.000043802 0.000087155 -0.000105527 7 8 0.000008333 -0.000007305 0.000018699 8 6 0.000214849 -0.000025264 -0.000104732 9 6 0.000102339 -0.000257950 -0.000115712 10 6 -0.000007943 0.000037610 -0.000011003 11 8 0.000002739 -0.000026259 -0.000006454 12 6 0.000015136 -0.000054673 -0.000033182 13 8 -0.000006091 0.000029986 0.000003875 14 1 -0.000043065 -0.000025351 -0.000026552 15 1 -0.000227687 0.000026944 0.000147795 16 1 -0.000012047 0.000001364 -0.000009360 17 1 0.000016102 -0.000012697 0.000000694 18 1 0.000006721 0.000038404 -0.000004884 19 1 -0.000020204 0.000009975 0.000029113 20 1 -0.000025466 0.000039636 0.000020042 21 1 0.000014592 0.000019962 0.000002237 22 1 0.000001861 0.000007701 -0.000008050 23 1 0.000023021 -0.000037757 -0.000010862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276374 RMS 0.000077832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000282379 RMS 0.000036179 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 27 28 29 31 32 35 36 37 39 40 41 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04287 -0.00556 0.00348 0.00625 0.00854 Eigenvalues --- 0.00980 0.01020 0.01230 0.01525 0.01793 Eigenvalues --- 0.02072 0.02240 0.02513 0.02658 0.03034 Eigenvalues --- 0.03339 0.03507 0.03565 0.03874 0.04044 Eigenvalues --- 0.04240 0.04427 0.04607 0.04883 0.04975 Eigenvalues --- 0.05593 0.07205 0.07901 0.07957 0.08516 Eigenvalues --- 0.10194 0.10480 0.11325 0.11488 0.12104 Eigenvalues --- 0.13393 0.14543 0.15782 0.16429 0.24724 Eigenvalues --- 0.26633 0.32759 0.33223 0.35788 0.35952 Eigenvalues --- 0.37803 0.38447 0.39968 0.40138 0.40491 Eigenvalues --- 0.40834 0.40943 0.41590 0.41859 0.44089 Eigenvalues --- 0.46063 0.47317 0.48044 0.54305 0.65163 Eigenvalues --- 0.72431 1.19668 1.20774 Eigenvectors required to have negative eigenvalues: R8 R16 R3 D50 D7 1 -0.49523 -0.42076 0.17188 -0.15891 0.15579 A54 D58 D78 D17 D79 1 0.15340 -0.14760 0.14726 -0.14494 0.14477 RFO step: Lambda0=1.470386976D-07 Lambda=-5.56227028D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07178303 RMS(Int)= 0.00234266 Iteration 2 RMS(Cart)= 0.00299776 RMS(Int)= 0.00089915 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00089915 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63989 0.00016 0.00000 0.02381 0.02483 2.66472 R2 2.63285 -0.00008 0.00000 -0.00789 -0.00626 2.62659 R3 6.38398 -0.00005 0.00000 0.08489 0.08412 6.46809 R4 2.07990 -0.00001 0.00000 -0.00063 -0.00063 2.07927 R5 2.63277 -0.00002 0.00000 -0.01099 -0.01044 2.62233 R6 2.07991 0.00001 0.00000 -0.00029 -0.00029 2.07961 R7 2.81675 0.00004 0.00000 0.00173 0.00088 2.81763 R8 4.08592 -0.00015 0.00000 0.06718 0.06670 4.15262 R9 2.08314 0.00000 0.00000 -0.00065 -0.00065 2.08249 R10 2.87799 0.00004 0.00000 0.00310 0.00207 2.88006 R11 2.12107 0.00001 0.00000 0.00135 0.00135 2.12242 R12 2.12802 0.00000 0.00000 -0.00040 -0.00040 2.12762 R13 2.81674 0.00002 0.00000 -0.00258 -0.00257 2.81417 R14 2.12097 0.00002 0.00000 0.00089 0.00089 2.12185 R15 2.12814 0.00000 0.00000 -0.00144 -0.00144 2.12670 R16 4.08729 -0.00012 0.00000 -0.06456 -0.06604 4.02125 R17 4.53375 0.00000 0.00000 0.07605 0.07747 4.61121 R18 2.08309 -0.00001 0.00000 0.00169 0.00169 2.08478 R19 2.66249 0.00003 0.00000 0.00127 0.00141 2.66390 R20 2.66256 0.00001 0.00000 0.00019 0.00032 2.66288 R21 2.66164 0.00005 0.00000 -0.00829 -0.00833 2.65331 R22 2.81435 -0.00001 0.00000 -0.00513 -0.00517 2.80919 R23 2.06526 0.00003 0.00000 -0.00235 -0.00235 2.06291 R24 2.81420 0.00000 0.00000 0.00383 0.00376 2.81796 R25 2.06459 0.00028 0.00000 0.04217 0.04359 2.10818 R26 2.30654 0.00000 0.00000 -0.00013 -0.00013 2.30641 R27 2.30654 -0.00001 0.00000 -0.00045 -0.00045 2.30609 A1 2.06305 -0.00001 0.00000 -0.00446 -0.00521 2.05784 A2 1.76483 0.00002 0.00000 -0.02202 -0.02336 1.74147 A3 2.10043 0.00000 0.00000 -0.00608 -0.00578 2.09464 A4 2.10709 0.00001 0.00000 0.00814 0.00842 2.11551 A5 2.11065 -0.00001 0.00000 0.02093 0.02088 2.13153 A6 2.06361 -0.00003 0.00000 -0.00355 -0.00504 2.05857 A7 2.10008 0.00002 0.00000 -0.00118 -0.00070 2.09939 A8 2.10692 0.00001 0.00000 0.00266 0.00347 2.11039 A9 2.09247 0.00003 0.00000 0.03533 0.03390 2.12637 A10 1.69083 -0.00005 0.00000 -0.06010 -0.06015 1.63068 A11 2.09358 -0.00001 0.00000 0.00391 0.00353 2.09712 A12 1.65374 0.00004 0.00000 -0.00967 -0.01005 1.64368 A13 2.02946 -0.00001 0.00000 -0.01386 -0.01438 2.01507 A14 1.71156 -0.00002 0.00000 0.00628 0.00753 1.71909 A15 1.98173 0.00001 0.00000 0.00911 0.00672 1.98845 A16 1.92140 0.00000 0.00000 -0.00842 -0.00807 1.91333 A17 1.87580 -0.00001 0.00000 -0.00035 0.00074 1.87653 A18 1.91890 0.00000 0.00000 -0.00364 -0.00300 1.91590 A19 1.90381 0.00000 0.00000 0.00075 0.00153 1.90533 A20 1.85752 0.00000 0.00000 0.00236 0.00199 1.85951 A21 1.98228 -0.00003 0.00000 -0.01175 -0.01347 1.96881 A22 1.91918 0.00000 0.00000 -0.00289 -0.00289 1.91630 A23 1.90333 0.00002 0.00000 0.00712 0.00815 1.91147 A24 1.92146 0.00001 0.00000 0.00108 0.00197 1.92343 A25 1.87505 0.00000 0.00000 0.00340 0.00349 1.87854 A26 1.85781 0.00000 0.00000 0.00433 0.00405 1.86185 A27 2.09197 0.00006 0.00000 0.00878 0.00808 2.10005 A28 1.68976 -0.00006 0.00000 0.00641 0.00651 1.69627 A29 2.09452 -0.00004 0.00000 -0.01724 -0.01665 2.07786 A30 1.65562 0.00003 0.00000 0.00847 0.00792 1.66354 A31 1.44984 -0.00002 0.00000 -0.02883 -0.02737 1.42247 A32 2.02928 -0.00001 0.00000 -0.00307 -0.00335 2.02593 A33 1.71010 0.00002 0.00000 0.01538 0.01562 1.72572 A34 1.42276 -0.00001 0.00000 0.04444 0.04506 1.46781 A35 1.88432 0.00001 0.00000 -0.00083 -0.00092 1.88340 A36 1.87801 -0.00002 0.00000 -0.02844 -0.03117 1.84684 A37 1.74483 0.00001 0.00000 0.03439 0.03571 1.78054 A38 1.54819 -0.00001 0.00000 -0.05043 -0.04869 1.49950 A39 1.86733 0.00002 0.00000 0.00773 0.00769 1.87502 A40 2.20178 -0.00003 0.00000 0.02587 0.02490 2.22668 A41 2.10274 0.00002 0.00000 -0.00873 -0.00901 2.09373 A42 1.87712 0.00003 0.00000 0.02961 0.02669 1.90381 A43 1.74626 -0.00001 0.00000 -0.05310 -0.05153 1.69474 A44 1.86760 -0.00002 0.00000 -0.00453 -0.00487 1.86273 A45 2.20178 -0.00001 0.00000 -0.01372 -0.01394 2.18785 A46 2.10328 0.00002 0.00000 -0.00550 -0.00607 2.09722 A47 1.90280 -0.00002 0.00000 -0.00317 -0.00341 1.89939 A48 2.02841 0.00001 0.00000 0.00091 0.00103 2.02943 A49 2.35194 0.00001 0.00000 0.00218 0.00228 2.35422 A50 1.90268 0.00001 0.00000 0.00061 0.00027 1.90295 A51 2.02841 0.00000 0.00000 0.00040 0.00053 2.02894 A52 2.35206 0.00000 0.00000 -0.00111 -0.00099 2.35107 A53 1.44646 -0.00002 0.00000 0.01662 0.01764 1.46410 A54 5.06968 0.00007 0.00000 0.11712 0.11445 5.18413 D1 0.00051 0.00001 0.00000 -0.01813 -0.01793 -0.01743 D2 2.97363 0.00001 0.00000 -0.03163 -0.03199 2.94165 D3 -0.59478 -0.00001 0.00000 -0.00094 -0.00146 -0.59624 D4 2.37835 0.00000 0.00000 -0.01443 -0.01551 2.36284 D5 -2.97233 -0.00001 0.00000 -0.00298 -0.00254 -2.97486 D6 0.00080 0.00000 0.00000 -0.01648 -0.01659 -0.01579 D7 0.58921 -0.00002 0.00000 0.01702 0.01723 0.60644 D8 -1.14939 -0.00002 0.00000 0.00130 0.00210 -1.14729 D9 -2.95280 -0.00001 0.00000 -0.01641 -0.01589 -2.96869 D10 -2.72182 0.00000 0.00000 0.00037 0.00019 -2.72162 D11 1.82277 -0.00001 0.00000 -0.01534 -0.01494 1.80783 D12 0.01936 0.00001 0.00000 -0.03306 -0.03293 -0.01357 D13 0.00149 -0.00001 0.00000 -0.09221 -0.09232 -0.09084 D14 -1.86969 0.00002 0.00000 -0.09046 -0.09080 -1.96049 D15 2.18792 -0.00002 0.00000 -0.10013 -0.10007 2.08785 D16 0.31675 0.00000 0.00000 -0.09838 -0.09855 0.21820 D17 -0.58900 0.00002 0.00000 0.07764 0.07804 -0.51096 D18 1.14814 0.00005 0.00000 0.03778 0.03510 1.18323 D19 2.95369 -0.00001 0.00000 0.00889 0.00784 2.96153 D20 2.72175 0.00002 0.00000 0.09158 0.09261 2.81435 D21 -1.82430 0.00004 0.00000 0.05172 0.04967 -1.77463 D22 -0.01875 -0.00001 0.00000 0.02283 0.02241 0.00366 D23 0.56184 -0.00002 0.00000 -0.12703 -0.12752 0.43432 D24 2.72166 -0.00001 0.00000 -0.13162 -0.13276 2.58889 D25 -1.54531 -0.00002 0.00000 -0.13343 -0.13420 -1.67951 D26 -1.19643 0.00001 0.00000 -0.05777 -0.05626 -1.25269 D27 0.96339 0.00001 0.00000 -0.06237 -0.06151 0.90188 D28 2.97960 0.00001 0.00000 -0.06417 -0.06294 2.91666 D29 -2.96660 0.00001 0.00000 -0.05728 -0.05705 -3.02365 D30 -0.80678 0.00001 0.00000 -0.06187 -0.06229 -0.86908 D31 1.20943 0.00001 0.00000 -0.06367 -0.06373 1.14570 D32 -1.00101 -0.00007 0.00000 -0.12249 -0.12097 -1.12198 D33 0.94561 -0.00004 0.00000 -0.10885 -0.10849 0.83712 D34 3.05292 -0.00003 0.00000 -0.12469 -0.12520 2.92772 D35 1.10928 -0.00004 0.00000 -0.09841 -0.09695 1.01233 D36 3.05590 -0.00001 0.00000 -0.08476 -0.08447 2.97143 D37 -1.11998 0.00000 0.00000 -0.10060 -0.10118 -1.22116 D38 -3.12456 -0.00004 0.00000 -0.11351 -0.11250 3.04613 D39 -1.17794 -0.00002 0.00000 -0.09986 -0.10001 -1.27795 D40 0.92937 0.00000 0.00000 -0.11570 -0.11672 0.81265 D41 0.00213 0.00000 0.00000 0.11909 0.11819 0.12032 D42 2.16401 -0.00001 0.00000 0.10970 0.10890 2.27291 D43 -2.08825 0.00000 0.00000 0.11739 0.11686 -1.97139 D44 -2.15905 0.00000 0.00000 0.12629 0.12619 -2.03286 D45 0.00283 -0.00001 0.00000 0.11691 0.11691 0.11973 D46 2.03376 0.00000 0.00000 0.12460 0.12486 2.15862 D47 2.09343 -0.00001 0.00000 0.12508 0.12461 2.21804 D48 -2.02787 -0.00001 0.00000 0.11569 0.11532 -1.91255 D49 0.00306 -0.00001 0.00000 0.12338 0.12328 0.12633 D50 -0.56504 0.00001 0.00000 -0.07179 -0.07174 -0.63678 D51 1.19301 -0.00003 0.00000 -0.05749 -0.05763 1.13538 D52 1.61934 0.00002 0.00000 -0.07227 -0.07415 1.54519 D53 2.96249 0.00001 0.00000 -0.03627 -0.03649 2.92600 D54 -2.72568 0.00002 0.00000 -0.06022 -0.05973 -2.78540 D55 -0.96763 -0.00002 0.00000 -0.04592 -0.04562 -1.01324 D56 -0.54130 0.00004 0.00000 -0.06070 -0.06214 -0.60343 D57 0.80185 0.00002 0.00000 -0.02470 -0.02448 0.77737 D58 1.54134 0.00002 0.00000 -0.06781 -0.06753 1.47381 D59 -2.98380 -0.00002 0.00000 -0.05351 -0.05342 -3.03721 D60 -2.55747 0.00003 0.00000 -0.06829 -0.06994 -2.62741 D61 -1.21432 0.00002 0.00000 -0.03229 -0.03228 -1.24660 D62 1.00537 0.00003 0.00000 -0.08951 -0.09128 0.91409 D63 -0.94186 0.00004 0.00000 -0.07211 -0.07240 -1.01426 D64 -1.10459 -0.00003 0.00000 -0.10117 -0.10228 -1.20686 D65 -3.05182 -0.00001 0.00000 -0.08378 -0.08339 -3.13521 D66 3.12930 -0.00002 0.00000 -0.10233 -0.10329 3.02601 D67 1.18207 0.00000 0.00000 -0.08493 -0.08441 1.09766 D68 -0.00950 0.00000 0.00000 -0.00911 -0.00870 -0.01820 D69 3.12365 0.00001 0.00000 -0.01619 -0.01566 3.10799 D70 0.00894 0.00000 0.00000 0.03290 0.03247 0.04140 D71 -3.12515 0.00002 0.00000 0.04502 0.04434 -3.08081 D72 -0.00226 0.00002 0.00000 0.11782 0.11776 0.11550 D73 1.86087 0.00002 0.00000 0.06830 0.06834 1.92922 D74 -1.77365 0.00001 0.00000 0.01822 0.01888 -1.75477 D75 -1.86403 0.00001 0.00000 0.08754 0.08748 -1.77655 D76 -0.00090 0.00001 0.00000 0.03802 0.03806 0.03716 D77 2.64776 0.00000 0.00000 -0.01206 -0.01141 2.63636 D78 1.77236 -0.00002 0.00000 0.04012 0.03882 1.81118 D79 -2.64769 -0.00002 0.00000 -0.00940 -0.01060 -2.65828 D80 0.00097 -0.00003 0.00000 -0.05948 -0.06006 -0.05909 D81 -1.94852 0.00000 0.00000 -0.00437 -0.00254 -1.95105 D82 1.20374 -0.00001 0.00000 0.00458 0.00628 1.21003 D83 0.00642 0.00000 0.00000 -0.01922 -0.01959 -0.01316 D84 -3.12450 -0.00002 0.00000 -0.01027 -0.01077 -3.13527 D85 2.68696 0.00001 0.00000 0.03637 0.03572 2.72268 D86 -0.44397 -0.00001 0.00000 0.04533 0.04454 -0.39943 D87 1.94973 0.00001 0.00000 -0.03548 -0.03726 1.91247 D88 -1.20135 0.00000 0.00000 -0.05078 -0.05223 -1.25357 D89 -0.00491 -0.00001 0.00000 -0.04508 -0.04474 -0.04965 D90 3.12720 -0.00002 0.00000 -0.06038 -0.05971 3.06749 D91 -2.68701 0.00001 0.00000 0.00441 0.00432 -2.68268 D92 0.44510 -0.00001 0.00000 -0.01089 -0.01064 0.43446 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.274334 0.001800 NO RMS Displacement 0.071990 0.001200 NO Predicted change in Energy=-1.616104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309097 -0.915173 1.030673 2 6 0 -0.224238 -0.483898 -0.309183 3 6 0 -1.291993 0.232845 -0.830553 4 6 0 -2.687021 0.030694 -0.344566 5 6 0 -2.773886 -0.512164 1.076888 6 6 0 -1.448089 -0.577063 1.751980 7 8 0 1.185793 1.876429 1.502480 8 6 0 -0.923989 1.973706 0.458967 9 6 0 -1.134669 1.527571 1.773496 10 6 0 0.538002 2.181798 0.288271 11 8 0 1.253534 2.557522 -0.626314 12 6 0 0.199526 1.508465 2.439251 13 8 0 0.590826 1.274483 3.571214 14 1 0 -1.628828 2.502118 -0.185761 15 1 0 -2.058396 1.702128 2.374186 16 1 0 -3.255699 0.996443 -0.417875 17 1 0 -3.189437 -0.691310 -1.047355 18 1 0 -3.485853 0.112692 1.679732 19 1 0 -3.197203 -1.554704 1.056036 20 1 0 -1.198803 0.732068 -1.808567 21 1 0 0.726374 -0.561753 -0.858130 22 1 0 0.573430 -1.345489 1.527304 23 1 0 -1.466314 -0.757594 2.840177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410111 0.000000 3 C 2.397539 1.387677 0.000000 4 C 2.905249 2.516219 1.491024 0.000000 5 C 2.497946 2.902188 2.527721 1.524064 0.000000 6 C 1.389930 2.398934 2.711050 2.509945 1.489193 7 O 3.201615 3.292636 3.779396 4.670867 4.643873 8 C 3.008416 2.668244 2.197473 2.743947 3.159667 9 C 2.683348 3.035201 2.912411 3.022685 2.707917 10 C 3.295447 2.836177 2.898115 3.927913 4.341422 11 O 4.152955 3.396265 3.453339 4.689586 5.342656 12 C 2.849002 3.420961 3.813588 4.273827 3.844496 13 O 3.472579 4.337478 4.899548 5.255913 4.553576 14 H 3.859958 3.302181 2.383026 2.693125 3.462850 15 H 3.422768 3.917054 3.607841 3.252764 2.664207 16 H 3.799346 3.375349 2.146981 1.123138 2.177695 17 H 3.558746 3.062732 2.121641 1.125889 2.171908 18 H 3.401406 3.866501 3.336013 2.177759 1.122837 19 H 2.958175 3.442233 3.222479 2.176111 1.125399 20 H 3.400921 2.162523 1.102007 2.202276 3.514946 21 H 2.182815 1.100485 2.169320 3.502286 3.999821 22 H 1.100304 2.179747 3.395649 4.003538 3.478768 23 H 2.153668 3.396487 3.805997 3.500587 2.208883 6 7 8 9 10 6 C 0.000000 7 O 3.608213 0.000000 8 C 2.907402 2.355751 0.000000 9 C 2.127952 2.362137 1.404069 0.000000 10 C 3.701124 1.409677 1.486558 2.330608 0.000000 11 O 4.772910 2.236122 2.502055 3.538842 1.220500 12 C 2.745251 1.409134 2.323846 1.491198 2.279180 13 O 3.300759 2.235169 3.531241 2.504631 3.406424 14 H 3.642644 3.341218 1.091646 2.243351 2.241085 15 H 2.440149 3.363779 2.242476 1.115603 3.364878 16 H 3.232900 4.918230 2.675961 3.095638 4.036815 17 H 3.298731 5.677815 3.808356 4.135542 4.892080 18 H 2.152548 4.996644 3.393639 2.745677 4.733790 19 H 2.121207 5.584141 4.239537 3.777462 5.338789 20 H 3.801771 4.237793 2.599788 3.669893 3.084629 21 H 3.397234 3.424657 3.299545 3.841121 2.979395 22 H 2.174282 3.279689 3.794821 3.351520 3.738745 23 H 1.103221 3.970035 3.663916 2.543575 4.378302 11 12 13 14 15 11 O 0.000000 12 C 3.407219 0.000000 13 O 4.438987 1.220329 0.000000 14 H 2.916362 3.349763 4.533080 0.000000 15 H 4.550118 2.267146 2.938389 2.716218 0.000000 16 H 4.776358 4.512640 5.548504 2.228821 3.118835 17 H 5.520161 5.336713 6.283782 3.657298 4.326054 18 H 5.810062 4.013361 4.641850 3.554990 2.246376 19 H 6.288860 4.778499 5.355333 4.523236 3.693421 20 H 3.277798 4.538951 5.695527 2.439569 4.378965 21 H 3.171989 3.928880 4.796793 3.922545 4.829903 22 H 4.509336 3.019356 3.322970 4.752748 4.114814 23 H 5.513993 2.840913 2.982546 4.450666 2.572536 16 17 18 19 20 16 H 0.000000 17 H 1.802539 0.000000 18 H 2.287780 2.858546 0.000000 19 H 2.946894 2.273711 1.803476 0.000000 20 H 2.496946 2.562825 4.216924 4.174791 0.000000 21 H 4.298686 3.922520 4.963715 4.477101 2.506713 22 H 4.891891 4.606082 4.315936 3.805724 4.311043 23 H 4.110163 4.252817 2.486477 2.610463 4.888913 21 22 23 21 H 0.000000 22 H 2.515538 0.000000 23 H 4.303918 2.495960 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 -0.768403 0.575250 1.469866 2 6 0 -0.835677 -0.830049 1.374877 3 6 0 -1.378395 -1.378689 0.221577 4 6 0 -2.417701 -0.665469 -0.574860 5 6 0 -2.393696 0.849148 -0.407136 6 6 0 -1.230588 1.322886 0.393144 7 8 0 2.131428 0.023059 0.230348 8 6 0 0.285846 -0.699911 -1.042720 9 6 0 0.241562 0.703142 -1.012869 10 6 0 1.469732 -1.125023 -0.250540 11 8 0 1.971140 -2.199173 0.039999 12 6 0 1.435096 1.153873 -0.240865 13 8 0 1.919932 2.239515 0.033940 14 1 0 -0.126161 -1.362912 -1.805853 15 1 0 -0.186910 1.352618 -1.812344 16 1 0 -2.307585 -0.929260 -1.661013 17 1 0 -3.421883 -1.057503 -0.249971 18 1 0 -2.397898 1.343492 -1.415288 19 1 0 -3.329618 1.183908 0.120603 20 1 0 -1.296167 -2.461095 0.031693 21 1 0 -0.315552 -1.461590 2.110874 22 1 0 -0.206476 1.045124 2.290917 23 1 0 -1.038395 2.409055 0.373257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2612839 0.8662062 0.6544559 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 469.3558632801 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) = -0.501082345662E-01 A.U. after 15 cycles Convg = 0.2971D-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 0.001985557 0.003023715 -0.011339966 2 6 -0.003190204 -0.003659937 0.009068209 3 6 0.000481199 -0.000271990 -0.000420500 4 6 0.000668623 -0.001739107 -0.000227534 5 6 0.000787532 0.002188715 -0.002512955 6 6 -0.001019531 -0.005505785 0.003395779 7 8 0.000229043 0.000571310 0.000387391 8 6 -0.002568085 0.001066120 -0.002209873 9 6 -0.008303296 0.009798999 0.009766890 10 6 0.000847510 -0.000230120 0.000774055 11 8 0.000246123 -0.000146930 -0.000001672 12 6 0.000233609 0.001010026 0.000366474 13 8 0.000200525 -0.000905306 0.000208642 14 1 -0.001150038 0.000637341 0.000925139 15 1 0.011550570 -0.004698083 -0.007793104 16 1 -0.000162166 -0.000284898 -0.000259442 17 1 -0.000054518 -0.000048425 0.000231977 18 1 0.000115074 -0.000487427 -0.000167438 19 1 -0.000047583 0.000017327 -0.000289883 20 1 0.000574939 -0.000027481 -0.000489156 21 1 -0.000528349 -0.001157711 -0.000037987 22 1 -0.000297590 0.000037792 -0.000028678 23 1 -0.000598943 0.000811854 0.000653632 ------------------------------------------------------------------- Cartesian Forces: Max 0.011550570 RMS 0.003418404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012216623 RMS 0.001422140 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 29 31 32 34 38 39 42 43 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 --- -0.04571 -0.00037 0.00133 0.00752 0.00853 Eigenvalues --- 0.00940 0.01005 0.01200 0.01523 0.01798 Eigenvalues --- 0.02036 0.02239 0.02502 0.02618 0.03037 Eigenvalues --- 0.03342 0.03499 0.03564 0.03866 0.04041 Eigenvalues --- 0.04242 0.04457 0.04576 0.04931 0.05005 Eigenvalues --- 0.05590 0.07250 0.07901 0.07978 0.08521 Eigenvalues --- 0.10191 0.10444 0.11307 0.11461 0.12201 Eigenvalues --- 0.13443 0.14553 0.15777 0.16440 0.25087 Eigenvalues --- 0.26575 0.32760 0.33242 0.35791 0.35887 Eigenvalues --- 0.37845 0.38503 0.39967 0.40135 0.40463 Eigenvalues --- 0.40826 0.40938 0.41601 0.41884 0.44104 Eigenvalues --- 0.46035 0.47231 0.48092 0.54298 0.65074 Eigenvalues --- 0.72461 1.19667 1.20775 Eigenvectors required to have negative eigenvalues: R8 R16 R3 D20 D50 1 -0.48750 -0.42338 0.18003 -0.15589 -0.15508 D7 D17 D58 D74 A54 1 0.15486 -0.15265 -0.14954 -0.14861 0.14362 RFO step: Lambda0=2.206022874D-04 Lambda=-2.47781053D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.887 Iteration 1 RMS(Cart)= 0.05516534 RMS(Int)= 0.00211433 Iteration 2 RMS(Cart)= 0.00227087 RMS(Int)= 0.00090063 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00090062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66472 -0.00868 0.00000 -0.04458 -0.04475 2.61997 R2 2.62659 0.00256 0.00000 0.01671 0.01751 2.64410 R3 6.46809 -0.00106 0.00000 -0.04373 -0.04466 6.42343 R4 2.07927 -0.00027 0.00000 0.00106 0.00106 2.08033 R5 2.62233 0.00002 0.00000 0.01711 0.01710 2.63943 R6 2.07961 -0.00036 0.00000 0.00136 0.00136 2.08098 R7 2.81763 -0.00150 0.00000 -0.00014 0.00008 2.81770 R8 4.15262 0.00366 0.00000 -0.17345 -0.17414 3.97848 R9 2.08249 0.00047 0.00000 0.00308 0.00308 2.08558 R10 2.88006 -0.00200 0.00000 -0.00737 -0.00669 2.87337 R11 2.12242 -0.00015 0.00000 0.00094 0.00094 2.12337 R12 2.12762 -0.00009 0.00000 -0.00157 -0.00157 2.12605 R13 2.81417 0.00041 0.00000 0.00721 0.00754 2.82171 R14 2.12185 -0.00043 0.00000 0.00209 0.00209 2.12395 R15 2.12670 0.00001 0.00000 -0.00120 -0.00120 2.12550 R16 4.02125 0.00478 0.00000 0.09534 0.09433 4.11557 R17 4.61121 -0.00085 0.00000 -0.04770 -0.04562 4.56559 R18 2.08478 0.00052 0.00000 -0.00113 -0.00113 2.08366 R19 2.66390 0.00011 0.00000 -0.00441 -0.00416 2.65974 R20 2.66288 -0.00036 0.00000 0.00142 0.00126 2.66414 R21 2.65331 0.00153 0.00000 0.02313 0.02273 2.67604 R22 2.80919 0.00142 0.00000 0.01679 0.01710 2.82629 R23 2.06291 0.00050 0.00000 0.00678 0.00678 2.06970 R24 2.81796 0.00062 0.00000 -0.01503 -0.01538 2.80257 R25 2.10818 -0.01222 0.00000 -0.06380 -0.06420 2.04399 R26 2.30641 0.00010 0.00000 0.00013 0.00013 2.30654 R27 2.30609 0.00043 0.00000 0.00114 0.00114 2.30723 A1 2.05784 0.00057 0.00000 0.01051 0.01019 2.06803 A2 1.74147 -0.00037 0.00000 -0.02845 -0.02832 1.71315 A3 2.09464 -0.00017 0.00000 -0.00778 -0.00793 2.08672 A4 2.11551 -0.00038 0.00000 -0.00244 -0.00199 2.11351 A5 2.13153 0.00015 0.00000 0.04224 0.04196 2.17349 A6 2.05857 0.00182 0.00000 0.00408 0.00425 2.06282 A7 2.09939 -0.00130 0.00000 0.00039 0.00000 2.09939 A8 2.11039 -0.00047 0.00000 -0.00944 -0.00973 2.10066 A9 2.12637 -0.00090 0.00000 -0.02968 -0.03195 2.09441 A10 1.63068 0.00128 0.00000 0.01865 0.01960 1.65028 A11 2.09712 0.00048 0.00000 -0.00255 -0.00512 2.09200 A12 1.64368 -0.00017 0.00000 0.06490 0.06439 1.70808 A13 2.01507 0.00012 0.00000 -0.00443 -0.00733 2.00774 A14 1.71909 -0.00023 0.00000 0.03175 0.03246 1.75154 A15 1.98845 -0.00048 0.00000 -0.00031 -0.00146 1.98698 A16 1.91333 0.00010 0.00000 -0.00434 -0.00418 1.90916 A17 1.87653 0.00036 0.00000 0.00346 0.00392 1.88045 A18 1.91590 0.00028 0.00000 -0.00847 -0.00817 1.90773 A19 1.90533 -0.00009 0.00000 0.00800 0.00833 1.91366 A20 1.85951 -0.00016 0.00000 0.00224 0.00210 1.86161 A21 1.96881 0.00069 0.00000 0.00933 0.00822 1.97703 A22 1.91630 -0.00006 0.00000 -0.01329 -0.01296 1.90333 A23 1.91147 -0.00049 0.00000 0.01143 0.01157 1.92304 A24 1.92343 -0.00004 0.00000 -0.00759 -0.00711 1.91632 A25 1.87854 -0.00021 0.00000 0.00919 0.00915 1.88768 A26 1.86185 0.00007 0.00000 -0.00945 -0.00954 1.85232 A27 2.10005 -0.00214 0.00000 -0.01091 -0.01183 2.08823 A28 1.69627 0.00137 0.00000 0.00036 0.00084 1.69711 A29 2.07786 0.00162 0.00000 0.01116 0.01087 2.08873 A30 1.66354 -0.00045 0.00000 -0.04104 -0.04205 1.62148 A31 1.42247 0.00128 0.00000 -0.05589 -0.05500 1.36747 A32 2.02593 0.00052 0.00000 0.00710 0.00804 2.03396 A33 1.72572 -0.00105 0.00000 0.02280 0.02297 1.74869 A34 1.46781 0.00045 0.00000 0.04892 0.04893 1.51675 A35 1.88340 0.00001 0.00000 0.00146 0.00129 1.88469 A36 1.84684 0.00023 0.00000 0.03042 0.02904 1.87587 A37 1.78054 0.00044 0.00000 0.03912 0.04029 1.82084 A38 1.49950 0.00009 0.00000 0.04404 0.04528 1.54478 A39 1.87502 -0.00123 0.00000 -0.02373 -0.02458 1.85044 A40 2.22668 0.00034 0.00000 -0.03660 -0.03925 2.18743 A41 2.09373 0.00063 0.00000 0.01031 0.00636 2.10009 A42 1.90381 -0.00177 0.00000 -0.03519 -0.03555 1.86826 A43 1.69474 0.00058 0.00000 0.01283 0.01306 1.70779 A44 1.86273 0.00037 0.00000 0.01417 0.01504 1.87777 A45 2.18785 0.00034 0.00000 0.03012 0.02711 2.21495 A46 2.09722 -0.00037 0.00000 0.00042 -0.00118 2.09604 A47 1.89939 0.00068 0.00000 0.00882 0.00910 1.90848 A48 2.02943 -0.00058 0.00000 -0.00332 -0.00351 2.02592 A49 2.35422 -0.00010 0.00000 -0.00525 -0.00544 2.34878 A50 1.90295 0.00019 0.00000 -0.00249 -0.00325 1.89969 A51 2.02894 -0.00005 0.00000 -0.00201 -0.00169 2.02725 A52 2.35107 -0.00013 0.00000 0.00415 0.00445 2.35553 A53 1.46410 0.00092 0.00000 0.07440 0.07256 1.53666 A54 5.18413 -0.00178 0.00000 -0.03648 -0.03832 5.14581 D1 -0.01743 0.00001 0.00000 0.02522 0.02579 0.00836 D2 2.94165 0.00026 0.00000 -0.00605 -0.00608 2.93556 D3 -0.59624 -0.00036 0.00000 0.04879 0.04903 -0.54720 D4 2.36284 -0.00011 0.00000 0.01752 0.01716 2.38000 D5 -2.97486 -0.00006 0.00000 0.02367 0.02433 -2.95054 D6 -0.01579 0.00019 0.00000 -0.00760 -0.00754 -0.02333 D7 0.60644 -0.00015 0.00000 -0.01828 -0.01807 0.58837 D8 -1.14729 0.00004 0.00000 0.03261 0.03345 -1.11384 D9 -2.96869 0.00000 0.00000 0.00255 0.00268 -2.96600 D10 -2.72162 -0.00006 0.00000 -0.01728 -0.01721 -2.73884 D11 1.80783 0.00013 0.00000 0.03360 0.03430 1.84213 D12 -0.01357 0.00009 0.00000 0.00354 0.00354 -0.01003 D13 -0.09084 -0.00009 0.00000 -0.02089 -0.02129 -0.11213 D14 -1.96049 -0.00069 0.00000 -0.04161 -0.04057 -2.00106 D15 2.08785 0.00036 0.00000 -0.03353 -0.03413 2.05371 D16 0.21820 -0.00025 0.00000 -0.05425 -0.05341 0.16479 D17 -0.51096 -0.00100 0.00000 -0.07405 -0.07355 -0.58451 D18 1.18323 -0.00051 0.00000 0.01060 0.00901 1.19224 D19 2.96153 0.00008 0.00000 0.05862 0.05799 3.01952 D20 2.81435 -0.00116 0.00000 -0.04366 -0.04272 2.77163 D21 -1.77463 -0.00068 0.00000 0.04099 0.03984 -1.73480 D22 0.00366 -0.00008 0.00000 0.08901 0.08882 0.09248 D23 0.43432 0.00069 0.00000 0.10572 0.10470 0.53902 D24 2.58889 0.00079 0.00000 0.09106 0.08984 2.67873 D25 -1.67951 0.00085 0.00000 0.09334 0.09228 -1.58724 D26 -1.25269 -0.00059 0.00000 0.04681 0.04774 -1.20495 D27 0.90188 -0.00049 0.00000 0.03216 0.03288 0.93476 D28 2.91666 -0.00044 0.00000 0.03443 0.03531 2.95197 D29 -3.02365 -0.00027 0.00000 -0.02050 -0.02011 -3.04376 D30 -0.86908 -0.00017 0.00000 -0.03516 -0.03497 -0.90405 D31 1.14570 -0.00012 0.00000 -0.03288 -0.03254 1.11316 D32 -1.12198 0.00171 0.00000 -0.04896 -0.05027 -1.17225 D33 0.83712 0.00062 0.00000 -0.04906 -0.04976 0.78736 D34 2.92772 0.00130 0.00000 -0.02796 -0.02895 2.89877 D35 1.01233 0.00094 0.00000 -0.06901 -0.07001 0.94232 D36 2.97143 -0.00016 0.00000 -0.06910 -0.06950 2.90193 D37 -1.22116 0.00052 0.00000 -0.04800 -0.04870 -1.26985 D38 3.04613 0.00098 0.00000 -0.05538 -0.05557 2.99057 D39 -1.27795 -0.00011 0.00000 -0.05548 -0.05506 -1.33301 D40 0.81265 0.00057 0.00000 -0.03437 -0.03425 0.77839 D41 0.12032 -0.00032 0.00000 -0.08987 -0.09019 0.03013 D42 2.27291 0.00007 0.00000 -0.10293 -0.10318 2.16973 D43 -1.97139 -0.00016 0.00000 -0.11541 -0.11557 -2.08696 D44 -2.03286 -0.00032 0.00000 -0.07744 -0.07750 -2.11036 D45 0.11973 0.00007 0.00000 -0.09051 -0.09049 0.02924 D46 2.15862 -0.00016 0.00000 -0.10299 -0.10288 2.05573 D47 2.21804 -0.00023 0.00000 -0.07993 -0.08014 2.13790 D48 -1.91255 0.00016 0.00000 -0.09300 -0.09313 -2.00568 D49 0.12633 -0.00008 0.00000 -0.10548 -0.10552 0.02081 D50 -0.63678 0.00052 0.00000 0.05577 0.05542 -0.58136 D51 1.13538 0.00140 0.00000 0.02857 0.02896 1.16434 D52 1.54519 -0.00097 0.00000 0.00982 0.00981 1.55500 D53 2.92600 0.00009 0.00000 0.03439 0.03443 2.96042 D54 -2.78540 0.00014 0.00000 0.07200 0.07167 -2.71374 D55 -1.01324 0.00102 0.00000 0.04480 0.04520 -0.96804 D56 -0.60343 -0.00135 0.00000 0.02605 0.02606 -0.57738 D57 0.77737 -0.00030 0.00000 0.05063 0.05067 0.82804 D58 1.47381 0.00020 0.00000 0.08212 0.08170 1.55551 D59 -3.03721 0.00108 0.00000 0.05492 0.05524 -2.98198 D60 -2.62741 -0.00129 0.00000 0.03617 0.03609 -2.59132 D61 -1.24660 -0.00024 0.00000 0.06075 0.06070 -1.18590 D62 0.91409 -0.00143 0.00000 -0.07271 -0.07198 0.84212 D63 -1.01426 -0.00162 0.00000 -0.08426 -0.08409 -1.09835 D64 -1.20686 0.00060 0.00000 -0.05318 -0.05202 -1.25888 D65 -3.13521 0.00042 0.00000 -0.06473 -0.06414 3.08384 D66 3.02601 0.00036 0.00000 -0.05551 -0.05461 2.97140 D67 1.09766 0.00017 0.00000 -0.06707 -0.06673 1.03093 D68 -0.01820 0.00025 0.00000 -0.01087 -0.01059 -0.02879 D69 3.10799 0.00021 0.00000 0.00262 0.00294 3.11093 D70 0.04140 -0.00048 0.00000 0.02748 0.02745 0.06885 D71 -3.08081 -0.00087 0.00000 0.04283 0.04259 -3.03823 D72 0.11550 -0.00039 0.00000 0.06712 0.06757 0.18307 D73 1.92922 -0.00027 0.00000 0.07380 0.07425 2.00347 D74 -1.75477 0.00025 0.00000 0.15425 0.15634 -1.59844 D75 -1.77655 -0.00049 0.00000 0.01982 0.02019 -1.75636 D76 0.03716 -0.00037 0.00000 0.02650 0.02688 0.06404 D77 2.63636 0.00015 0.00000 0.10696 0.10897 2.74532 D78 1.81118 0.00004 0.00000 0.13586 0.13363 1.94482 D79 -2.65828 0.00016 0.00000 0.14255 0.14032 -2.51797 D80 -0.05909 0.00068 0.00000 0.22300 0.22240 0.16331 D81 -1.95105 0.00008 0.00000 -0.05210 -0.05053 -2.00159 D82 1.21003 0.00013 0.00000 -0.06925 -0.06767 1.14236 D83 -0.01316 0.00009 0.00000 -0.01042 -0.01061 -0.02377 D84 -3.13527 0.00014 0.00000 -0.02756 -0.02774 3.12017 D85 2.72268 -0.00043 0.00000 -0.12929 -0.13045 2.59223 D86 -0.39943 -0.00038 0.00000 -0.14644 -0.14758 -0.54701 D87 1.91247 -0.00108 0.00000 -0.06378 -0.06426 1.84821 D88 -1.25357 -0.00058 0.00000 -0.08328 -0.08360 -1.33718 D89 -0.04965 0.00051 0.00000 -0.03442 -0.03486 -0.08452 D90 3.06749 0.00101 0.00000 -0.05392 -0.05421 3.01328 D91 -2.68268 -0.00023 0.00000 -0.12061 -0.12037 -2.80305 D92 0.43446 0.00027 0.00000 -0.14012 -0.13971 0.29475 Item Value Threshold Converged? Maximum Force 0.012217 0.000450 NO RMS Force 0.001422 0.000300 NO Maximum Displacement 0.310363 0.001800 NO RMS Displacement 0.055167 0.001200 NO Predicted change in Energy=-1.377573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299236 -0.930870 0.970640 2 6 0 -0.245358 -0.472212 -0.336616 3 6 0 -1.313282 0.292078 -0.812264 4 6 0 -2.698170 0.018176 -0.332330 5 6 0 -2.761783 -0.511893 1.091386 6 6 0 -1.422266 -0.614807 1.743078 7 8 0 1.177846 1.878497 1.560310 8 6 0 -0.900843 1.944275 0.425683 9 6 0 -1.142826 1.544970 1.762595 10 6 0 0.578641 2.131586 0.312158 11 8 0 1.335541 2.444781 -0.592720 12 6 0 0.154274 1.574888 2.480996 13 8 0 0.499660 1.438720 3.644112 14 1 0 -1.582593 2.539981 -0.190672 15 1 0 -2.069455 1.642315 2.311967 16 1 0 -3.311263 0.956848 -0.406972 17 1 0 -3.163210 -0.727579 -1.034714 18 1 0 -3.431610 0.153584 1.701075 19 1 0 -3.237464 -1.531027 1.105130 20 1 0 -1.248919 0.767803 -1.806026 21 1 0 0.694173 -0.532078 -0.907890 22 1 0 0.598020 -1.376054 1.427413 23 1 0 -1.415907 -0.822166 2.826011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386430 0.000000 3 C 2.388019 1.396725 0.000000 4 C 2.890208 2.501357 1.491065 0.000000 5 C 2.500851 2.893641 2.523570 1.520522 0.000000 6 C 1.399196 2.393862 2.713686 2.517125 1.493185 7 O 3.228315 3.339112 3.788344 4.697486 4.631903 8 C 2.987535 2.617283 2.105320 2.741319 3.152622 9 C 2.732877 3.046500 2.868570 3.023062 2.702264 10 C 3.253137 2.807071 2.868360 3.952133 4.330544 11 O 4.063448 3.327714 3.420321 4.714556 5.325993 12 C 2.960687 3.505605 3.826863 4.298208 3.845655 13 O 3.660689 4.478048 4.945790 5.296806 4.578025 14 H 3.878460 3.298909 2.347759 2.761174 3.513986 15 H 3.399134 3.848837 3.486511 3.166294 2.570944 16 H 3.812296 3.383332 2.144320 1.123637 2.168918 17 H 3.502158 3.011048 2.124009 1.125058 2.174388 18 H 3.394309 3.833537 3.289888 2.165873 1.123943 19 H 3.001909 3.486032 3.271481 2.181091 1.124765 20 H 3.390761 2.168856 1.103639 2.198647 3.510181 21 H 2.162122 1.101207 2.172154 3.484543 3.992636 22 H 1.100863 2.154070 3.384064 3.988162 3.485393 23 H 2.168218 3.390407 3.806456 3.510767 2.217335 6 7 8 9 10 6 C 0.000000 7 O 3.607013 0.000000 8 C 2.925118 2.369103 0.000000 9 C 2.177867 2.353226 1.416098 0.000000 10 C 3.686982 1.407474 1.495609 2.326227 0.000000 11 O 4.735244 2.231834 2.507800 3.535459 1.220570 12 C 2.797278 1.409801 2.339664 1.483059 2.279004 13 O 3.394805 2.235077 3.546164 2.499831 3.404148 14 H 3.703752 3.335194 1.095236 2.235775 2.256226 15 H 2.416007 3.341516 2.239398 1.081632 3.354256 16 H 3.265138 4.987157 2.734676 3.123304 4.126562 17 H 3.280203 5.689511 3.793397 4.131751 4.897993 18 H 2.151662 4.923639 3.352310 2.679230 4.682275 19 H 2.131052 5.597053 4.242543 3.779091 5.348476 20 H 3.812846 4.295933 2.546717 3.653806 3.112327 21 H 3.393197 3.483794 3.233390 3.849699 2.932058 22 H 2.181902 3.308468 3.778179 3.416910 3.680721 23 H 1.102624 3.952611 3.698657 2.609361 4.361460 11 12 13 14 15 11 O 0.000000 12 C 3.405853 0.000000 13 O 4.434141 1.220931 0.000000 14 H 2.947237 3.329552 4.500458 0.000000 15 H 4.546994 2.231163 2.901105 2.702969 0.000000 16 H 4.882749 4.553271 5.582707 2.354017 3.066689 17 H 5.522498 5.354182 6.324624 3.726621 4.244169 18 H 5.765137 3.935345 4.569666 3.562648 2.108311 19 H 6.293022 4.800375 5.406656 4.581573 3.590376 20 H 3.311163 4.582455 5.762956 2.421016 4.289046 21 H 3.061433 4.026828 4.964131 3.890451 4.767924 22 H 4.384479 3.164650 3.584185 4.765354 4.124125 23 H 5.470935 2.886239 3.074133 4.520198 2.600968 16 17 18 19 20 16 H 0.000000 17 H 1.803683 0.000000 18 H 2.259110 2.886698 0.000000 19 H 2.912288 2.286914 1.797431 0.000000 20 H 2.499271 2.548646 4.176262 4.208772 0.000000 21 H 4.302481 3.864415 4.929393 4.528567 2.504385 22 H 4.908146 4.541964 4.318865 3.852119 4.296793 23 H 4.148426 4.238774 2.506117 2.604224 4.900168 21 22 23 21 H 0.000000 22 H 2.484991 0.000000 23 H 4.298674 2.513716 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 -0.788696 0.438775 1.526519 2 6 0 -0.897963 -0.923934 1.295710 3 6 0 -1.405687 -1.346069 0.064913 4 6 0 -2.449747 -0.537690 -0.627717 5 6 0 -2.352186 0.955136 -0.355801 6 6 0 -1.200845 1.321029 0.521774 7 8 0 2.137261 -0.016326 0.240566 8 6 0 0.256800 -0.677049 -1.040043 9 6 0 0.269022 0.737529 -0.975600 10 6 0 1.438055 -1.136673 -0.246174 11 8 0 1.899145 -2.227242 0.050216 12 6 0 1.486947 1.141763 -0.232151 13 8 0 2.036803 2.204581 0.010232 14 1 0 -0.104236 -1.269365 -1.887603 15 1 0 -0.193963 1.423500 -1.672031 16 1 0 -2.387777 -0.718414 -1.734992 17 1 0 -3.454812 -0.917943 -0.294541 18 1 0 -2.273613 1.501996 -1.334586 19 1 0 -3.296099 1.323073 0.132816 20 1 0 -1.397424 -2.418834 -0.194173 21 1 0 -0.410515 -1.642719 1.972761 22 1 0 -0.229547 0.797831 2.404203 23 1 0 -0.971888 2.395885 0.611461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2640729 0.8587178 0.6506182 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 469.0117518760 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) = -0.496760249000E-01 A.U. after 15 cycles Convg = 0.7414D-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 -0.000397752 -0.002002304 0.007290431 2 6 0.003934721 0.001000695 -0.003551751 3 6 -0.000931904 0.003803728 -0.000704359 4 6 -0.000854090 0.001146364 -0.000410790 5 6 0.001001728 0.000576548 0.002594410 6 6 0.000434898 0.003015669 -0.002912569 7 8 0.000218029 0.001547784 -0.000758534 8 6 -0.001916521 -0.002642115 -0.001101767 9 6 0.004496887 -0.007858625 -0.001387960 10 6 -0.000717571 0.000173078 -0.000997882 11 8 -0.000208734 0.000342437 -0.000287448 12 6 0.000839968 0.001380144 -0.000677953 13 8 0.000199432 -0.001950118 -0.000503530 14 1 0.000687513 0.000570799 0.000647116 15 1 -0.006444790 0.003606952 0.003155803 16 1 -0.000124064 -0.000152877 -0.000666735 17 1 -0.000013411 -0.000413486 0.000329975 18 1 -0.000515245 -0.001307300 0.000714159 19 1 0.000830591 -0.000441405 -0.001138375 20 1 0.001324886 0.001071543 0.000751662 21 1 -0.000593033 -0.001904717 -0.001412216 22 1 -0.000992228 -0.001086156 0.001428370 23 1 -0.000259311 0.001523362 -0.000400058 ------------------------------------------------------------------- Cartesian Forces: Max 0.007858625 RMS 0.002171565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006139884 RMS 0.001004282 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 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 --- -0.04748 0.00108 0.00411 0.00750 0.00843 Eigenvalues --- 0.00976 0.01003 0.01210 0.01523 0.01796 Eigenvalues --- 0.02058 0.02243 0.02509 0.02620 0.03043 Eigenvalues --- 0.03339 0.03512 0.03562 0.03877 0.04050 Eigenvalues --- 0.04272 0.04506 0.04571 0.04834 0.05068 Eigenvalues --- 0.05586 0.07280 0.07904 0.08010 0.08529 Eigenvalues --- 0.10202 0.10536 0.11226 0.11455 0.12123 Eigenvalues --- 0.13407 0.14596 0.15765 0.16453 0.25620 Eigenvalues --- 0.26703 0.32755 0.33206 0.35784 0.35972 Eigenvalues --- 0.37899 0.38678 0.39968 0.40140 0.40517 Eigenvalues --- 0.40831 0.40940 0.41600 0.41940 0.44143 Eigenvalues --- 0.46058 0.47286 0.48124 0.54313 0.65067 Eigenvalues --- 0.72331 1.19666 1.20776 Eigenvectors required to have negative eigenvalues: R8 R16 R3 D78 D17 1 -0.51383 -0.40031 0.17303 0.15984 -0.15983 D20 D23 D79 D7 D85 1 -0.15709 0.15102 0.15031 0.14727 -0.14420 RFO step: Lambda0=3.804538137D-04 Lambda=-2.80611190D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05848211 RMS(Int)= 0.00160268 Iteration 2 RMS(Cart)= 0.00213764 RMS(Int)= 0.00051138 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00051138 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61997 0.00589 0.00000 0.02581 0.02552 2.64550 R2 2.64410 -0.00251 0.00000 -0.01684 -0.01623 2.62787 R3 6.42343 0.00084 0.00000 -0.02644 -0.02697 6.39646 R4 2.08033 0.00022 0.00000 -0.00022 -0.00022 2.08011 R5 2.63943 0.00303 0.00000 -0.00491 -0.00525 2.63417 R6 2.08098 0.00033 0.00000 -0.00089 -0.00089 2.08009 R7 2.81770 0.00105 0.00000 0.00019 0.00027 2.81797 R8 3.97848 -0.00249 0.00000 0.06976 0.06992 4.04840 R9 2.08558 -0.00014 0.00000 -0.00168 -0.00168 2.08390 R10 2.87337 0.00150 0.00000 0.00401 0.00428 2.87765 R11 2.12337 -0.00002 0.00000 -0.00188 -0.00188 2.12149 R12 2.12605 0.00007 0.00000 0.00188 0.00188 2.12793 R13 2.82171 -0.00149 0.00000 -0.00684 -0.00670 2.81501 R14 2.12395 -0.00008 0.00000 -0.00250 -0.00250 2.12145 R15 2.12550 0.00003 0.00000 0.00254 0.00254 2.12804 R16 4.11557 -0.00303 0.00000 0.01495 0.01415 4.12972 R17 4.56559 0.00007 0.00000 -0.00688 -0.00601 4.55958 R18 2.08366 -0.00068 0.00000 -0.00113 -0.00113 2.08253 R19 2.65974 -0.00011 0.00000 -0.00018 0.00042 2.66016 R20 2.66414 0.00130 0.00000 -0.00031 0.00000 2.66414 R21 2.67604 0.00036 0.00000 -0.01364 -0.01412 2.66191 R22 2.82629 -0.00113 0.00000 -0.00572 -0.00565 2.82064 R23 2.06970 -0.00048 0.00000 -0.00235 -0.00235 2.06734 R24 2.80257 0.00048 0.00000 0.00768 0.00728 2.80986 R25 2.04399 0.00614 0.00000 0.01876 0.01906 2.06305 R26 2.30654 0.00017 0.00000 -0.00017 -0.00017 2.30638 R27 2.30723 -0.00021 0.00000 -0.00061 -0.00061 2.30661 A1 2.06803 -0.00024 0.00000 -0.00199 -0.00227 2.06575 A2 1.71315 0.00048 0.00000 0.02303 0.02264 1.73579 A3 2.08672 0.00034 0.00000 0.00982 0.00951 2.09622 A4 2.11351 -0.00009 0.00000 -0.00511 -0.00470 2.10882 A5 2.17349 0.00001 0.00000 -0.02811 -0.02792 2.14557 A6 2.06282 -0.00136 0.00000 -0.00065 -0.00065 2.06217 A7 2.09939 0.00105 0.00000 0.00014 -0.00025 2.09914 A8 2.10066 0.00033 0.00000 0.00718 0.00693 2.10760 A9 2.09441 -0.00053 0.00000 -0.00119 -0.00085 2.09356 A10 1.65028 0.00023 0.00000 0.02516 0.02467 1.67495 A11 2.09200 -0.00001 0.00000 0.00387 0.00368 2.09568 A12 1.70808 -0.00027 0.00000 -0.03051 -0.03111 1.67697 A13 2.00774 0.00060 0.00000 0.01483 0.01391 2.02165 A14 1.75154 -0.00012 0.00000 -0.03594 -0.03485 1.71669 A15 1.98698 0.00001 0.00000 0.00007 -0.00012 1.98686 A16 1.90916 0.00001 0.00000 0.00832 0.00839 1.91754 A17 1.88045 0.00002 0.00000 -0.00650 -0.00661 1.87384 A18 1.90773 0.00011 0.00000 0.01108 0.01069 1.91843 A19 1.91366 -0.00009 0.00000 -0.01162 -0.01123 1.90243 A20 1.86161 -0.00006 0.00000 -0.00176 -0.00172 1.85990 A21 1.97703 0.00040 0.00000 0.00305 0.00282 1.97985 A22 1.90333 0.00004 0.00000 0.01480 0.01452 1.91785 A23 1.92304 -0.00015 0.00000 -0.01685 -0.01659 1.90645 A24 1.91632 -0.00012 0.00000 0.00611 0.00594 1.92226 A25 1.88768 -0.00026 0.00000 -0.00952 -0.00950 1.87819 A26 1.85232 0.00007 0.00000 0.00216 0.00225 1.85456 A27 2.08823 0.00123 0.00000 0.00566 0.00586 2.09409 A28 1.69711 0.00027 0.00000 -0.01132 -0.01125 1.68586 A29 2.08873 -0.00113 0.00000 0.00554 0.00485 2.09358 A30 1.62148 -0.00012 0.00000 0.01608 0.01521 1.63669 A31 1.36747 -0.00098 0.00000 0.03504 0.03485 1.40231 A32 2.03396 -0.00021 0.00000 0.00086 0.00094 2.03490 A33 1.74869 0.00022 0.00000 -0.03428 -0.03380 1.71489 A34 1.51675 -0.00056 0.00000 -0.05770 -0.05735 1.45939 A35 1.88469 0.00023 0.00000 -0.00084 -0.00099 1.88370 A36 1.87587 -0.00023 0.00000 -0.00415 -0.00595 1.86992 A37 1.82084 -0.00064 0.00000 -0.04017 -0.03888 1.78196 A38 1.54478 0.00083 0.00000 0.00365 0.00403 1.54882 A39 1.85044 0.00095 0.00000 0.01201 0.01156 1.86200 A40 2.18743 -0.00020 0.00000 0.01472 0.01478 2.20221 A41 2.10009 -0.00086 0.00000 -0.00603 -0.00639 2.09370 A42 1.86826 0.00122 0.00000 0.01671 0.01510 1.88336 A43 1.70779 -0.00069 0.00000 0.00435 0.00487 1.71266 A44 1.87777 -0.00052 0.00000 -0.00614 -0.00586 1.87191 A45 2.21495 -0.00066 0.00000 -0.01457 -0.01459 2.20036 A46 2.09604 0.00093 0.00000 0.02000 0.01985 2.11589 A47 1.90848 -0.00022 0.00000 -0.00345 -0.00380 1.90468 A48 2.02592 0.00054 0.00000 0.00317 0.00334 2.02927 A49 2.34878 -0.00031 0.00000 0.00027 0.00043 2.34921 A50 1.89969 -0.00040 0.00000 0.00362 0.00247 1.90216 A51 2.02725 0.00015 0.00000 -0.00057 -0.00012 2.02713 A52 2.35553 0.00025 0.00000 -0.00216 -0.00173 2.35380 A53 1.53666 -0.00021 0.00000 -0.03231 -0.03285 1.50381 A54 5.14581 0.00076 0.00000 -0.03908 -0.04007 5.10574 D1 0.00836 0.00038 0.00000 0.00656 0.00676 0.01513 D2 2.93556 0.00052 0.00000 0.04212 0.04177 2.97734 D3 -0.54720 0.00109 0.00000 -0.01806 -0.01777 -0.56498 D4 2.38000 0.00123 0.00000 0.01750 0.01724 2.39723 D5 -2.95054 0.00031 0.00000 -0.00935 -0.00885 -2.95938 D6 -0.02333 0.00045 0.00000 0.02621 0.02616 0.00283 D7 0.58837 0.00053 0.00000 -0.00931 -0.00927 0.57910 D8 -1.11384 0.00026 0.00000 -0.02257 -0.02156 -1.13540 D9 -2.96600 0.00017 0.00000 0.02367 0.02420 -2.94180 D10 -2.73884 0.00064 0.00000 0.00848 0.00801 -2.73083 D11 1.84213 0.00038 0.00000 -0.00477 -0.00428 1.83786 D12 -0.01003 0.00029 0.00000 0.04147 0.04148 0.03145 D13 -0.11213 0.00083 0.00000 0.05349 0.05398 -0.05814 D14 -2.00106 0.00145 0.00000 0.06245 0.06383 -1.93723 D15 2.05371 0.00115 0.00000 0.06548 0.06542 2.11913 D16 0.16479 0.00177 0.00000 0.07444 0.07526 0.24005 D17 -0.58451 -0.00023 0.00000 0.00075 0.00043 -0.58409 D18 1.19224 -0.00052 0.00000 -0.02000 -0.02129 1.17096 D19 3.01952 -0.00053 0.00000 -0.04591 -0.04627 2.97325 D20 2.77163 -0.00047 0.00000 -0.03394 -0.03384 2.73779 D21 -1.73480 -0.00076 0.00000 -0.05468 -0.05555 -1.79035 D22 0.09248 -0.00077 0.00000 -0.08060 -0.08053 0.01194 D23 0.53902 0.00023 0.00000 -0.00268 -0.00252 0.53651 D24 2.67873 0.00039 0.00000 0.01800 0.01775 2.69648 D25 -1.58724 0.00033 0.00000 0.01673 0.01647 -1.57076 D26 -1.20495 0.00026 0.00000 -0.01345 -0.01244 -1.21739 D27 0.93476 0.00041 0.00000 0.00722 0.00783 0.94259 D28 2.95197 0.00036 0.00000 0.00596 0.00655 2.95852 D29 -3.04376 0.00038 0.00000 0.03931 0.03988 -3.00388 D30 -0.90405 0.00053 0.00000 0.05998 0.06015 -0.84390 D31 1.11316 0.00048 0.00000 0.05872 0.05887 1.17204 D32 -1.17225 0.00035 0.00000 0.08744 0.08713 -1.08512 D33 0.78736 0.00104 0.00000 0.08138 0.08096 0.86832 D34 2.89877 0.00030 0.00000 0.07120 0.07107 2.96984 D35 0.94232 -0.00020 0.00000 0.08611 0.08551 1.02783 D36 2.90193 0.00049 0.00000 0.08005 0.07934 2.98127 D37 -1.26985 -0.00025 0.00000 0.06987 0.06945 -1.20040 D38 2.99057 0.00032 0.00000 0.08419 0.08444 3.07501 D39 -1.33301 0.00101 0.00000 0.07813 0.07828 -1.25473 D40 0.77839 0.00027 0.00000 0.06795 0.06839 0.84678 D41 0.03013 0.00004 0.00000 -0.00172 -0.00158 0.02855 D42 2.16973 0.00019 0.00000 0.01905 0.01896 2.18869 D43 -2.08696 0.00021 0.00000 0.02070 0.02053 -2.06643 D44 -2.11036 -0.00006 0.00000 -0.02088 -0.02059 -2.13095 D45 0.02924 0.00009 0.00000 -0.00010 -0.00005 0.02919 D46 2.05573 0.00011 0.00000 0.00155 0.00153 2.05726 D47 2.13790 0.00000 0.00000 -0.01849 -0.01817 2.11973 D48 -2.00568 0.00015 0.00000 0.00229 0.00237 -2.00331 D49 0.02081 0.00017 0.00000 0.00394 0.00394 0.02476 D50 -0.58136 -0.00116 0.00000 0.00499 0.00486 -0.57650 D51 1.16434 -0.00074 0.00000 0.00215 0.00171 1.16605 D52 1.55500 0.00052 0.00000 0.01995 0.01911 1.57411 D53 2.96042 -0.00059 0.00000 -0.02802 -0.02838 2.93205 D54 -2.71374 -0.00140 0.00000 -0.02075 -0.02050 -2.73423 D55 -0.96804 -0.00098 0.00000 -0.02358 -0.02365 -0.99169 D56 -0.57738 0.00028 0.00000 -0.00578 -0.00625 -0.58363 D57 0.82804 -0.00083 0.00000 -0.05376 -0.05373 0.77431 D58 1.55551 -0.00128 0.00000 -0.02130 -0.02104 1.53447 D59 -2.98198 -0.00086 0.00000 -0.02413 -0.02419 -3.00617 D60 -2.59132 0.00040 0.00000 -0.00633 -0.00679 -2.59811 D61 -1.18590 -0.00071 0.00000 -0.05431 -0.05428 -1.24017 D62 0.84212 0.00147 0.00000 0.08505 0.08532 0.92743 D63 -1.09835 0.00197 0.00000 0.08555 0.08564 -1.01271 D64 -1.25888 0.00020 0.00000 0.07796 0.07826 -1.18062 D65 3.08384 0.00071 0.00000 0.07846 0.07858 -3.12077 D66 2.97140 0.00042 0.00000 0.07857 0.07914 3.05054 D67 1.03093 0.00092 0.00000 0.07908 0.07946 1.11039 D68 -0.02879 0.00009 0.00000 0.02186 0.02230 -0.00649 D69 3.11093 0.00003 0.00000 0.01668 0.01732 3.12825 D70 0.06885 -0.00026 0.00000 -0.04939 -0.04984 0.01901 D71 -3.03823 -0.00032 0.00000 -0.07083 -0.07150 -3.10973 D72 0.18307 -0.00016 0.00000 -0.09516 -0.09464 0.08843 D73 2.00347 -0.00065 0.00000 -0.08594 -0.08541 1.91806 D74 -1.59844 -0.00096 0.00000 -0.08159 -0.08085 -1.67929 D75 -1.75636 0.00023 0.00000 -0.05325 -0.05322 -1.80958 D76 0.06404 -0.00025 0.00000 -0.04403 -0.04400 0.02005 D77 2.74532 -0.00056 0.00000 -0.03967 -0.03943 2.70589 D78 1.94482 0.00065 0.00000 -0.08690 -0.08727 1.85754 D79 -2.51797 0.00016 0.00000 -0.07768 -0.07805 -2.59602 D80 0.16331 -0.00015 0.00000 -0.07333 -0.07349 0.08982 D81 -2.00159 0.00025 0.00000 0.03162 0.03315 -1.96844 D82 1.14236 0.00032 0.00000 0.03815 0.03942 1.18178 D83 -0.02377 0.00011 0.00000 0.01483 0.01471 -0.00907 D84 3.12017 0.00017 0.00000 0.02135 0.02098 3.14115 D85 2.59223 -0.00007 0.00000 0.05409 0.05395 2.64618 D86 -0.54701 0.00000 0.00000 0.06062 0.06022 -0.48679 D87 1.84821 0.00129 0.00000 0.07769 0.07634 1.92455 D88 -1.33718 0.00137 0.00000 0.10498 0.10385 -1.23332 D89 -0.08452 0.00038 0.00000 0.05954 0.05967 -0.02484 D90 3.01328 0.00046 0.00000 0.08682 0.08719 3.10047 D91 -2.80305 0.00112 0.00000 0.06573 0.06571 -2.73734 D92 0.29475 0.00120 0.00000 0.09301 0.09323 0.38798 Item Value Threshold Converged? Maximum Force 0.006140 0.000450 NO RMS Force 0.001004 0.000300 NO Maximum Displacement 0.270571 0.001800 NO RMS Displacement 0.058360 0.001200 NO Predicted change in Energy=-1.596523D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323542 -0.944489 1.026142 2 6 0 -0.231213 -0.496063 -0.296813 3 6 0 -1.276163 0.274179 -0.804643 4 6 0 -2.674973 0.020837 -0.354255 5 6 0 -2.777356 -0.497563 1.073909 6 6 0 -1.459124 -0.614361 1.757758 7 8 0 1.188488 1.927102 1.493615 8 6 0 -0.935292 1.971601 0.457143 9 6 0 -1.120210 1.544360 1.786614 10 6 0 0.528701 2.203269 0.281167 11 8 0 1.232898 2.570649 -0.645502 12 6 0 0.216443 1.538626 2.437944 13 8 0 0.625490 1.295540 3.561987 14 1 0 -1.653852 2.534092 -0.146254 15 1 0 -2.035288 1.646391 2.373192 16 1 0 -3.287142 0.955133 -0.466795 17 1 0 -3.120419 -0.741016 -1.053649 18 1 0 -3.465220 0.159375 1.670192 19 1 0 -3.248067 -1.520530 1.064349 20 1 0 -1.169084 0.775949 -1.780767 21 1 0 0.711693 -0.603294 -0.854527 22 1 0 0.548694 -1.404379 1.515374 23 1 0 -1.481490 -0.785595 2.846171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399937 0.000000 3 C 2.396751 1.393945 0.000000 4 C 2.892504 2.498489 1.491208 0.000000 5 C 2.494640 2.891665 2.525495 1.522785 0.000000 6 C 1.390609 2.396460 2.718249 2.518406 1.489639 7 O 3.278841 3.330602 3.753485 4.687729 4.667233 8 C 3.033410 2.674610 2.142321 2.736848 3.141714 9 C 2.721648 3.048657 2.890034 3.053151 2.724615 10 C 3.345099 2.863201 2.856205 3.928142 4.341998 11 O 4.192027 3.416127 3.405068 4.675235 5.334082 12 C 2.906997 3.437914 3.786961 4.296551 3.869042 13 O 3.514101 4.339830 4.871030 5.277773 4.580951 14 H 3.904455 3.350882 2.383974 2.720736 3.455719 15 H 3.384860 3.869589 3.543709 3.238919 2.614448 16 H 3.823657 3.387265 2.149855 1.122642 2.178068 17 H 3.491340 2.996717 2.119883 1.126052 2.168748 18 H 3.391675 3.841550 3.306049 2.177630 1.122621 19 H 2.980961 3.464636 3.256151 2.171793 1.126109 20 H 3.399057 2.167887 1.102750 2.207449 3.515331 21 H 2.173717 1.100734 2.173481 3.479845 3.987920 22 H 1.100746 2.171938 3.395606 3.989835 3.475602 23 H 2.163006 3.394903 3.807062 3.509624 2.214304 6 7 8 9 10 6 C 0.000000 7 O 3.679491 0.000000 8 C 2.941631 2.363619 0.000000 9 C 2.185353 2.358479 1.408624 0.000000 10 C 3.751107 1.407699 1.492620 2.327969 0.000000 11 O 4.813203 2.234266 2.505142 3.536322 1.220482 12 C 2.811678 1.409802 2.331852 1.486912 2.278364 13 O 3.353891 2.234726 3.540220 2.502266 3.405455 14 H 3.684554 3.337140 1.093990 2.236140 2.248483 15 H 2.412824 3.353384 2.233158 1.091720 3.355701 16 H 3.279268 4.981887 2.723613 3.181295 4.083865 17 H 3.268020 5.672221 3.796783 4.158230 4.875103 18 H 2.151919 4.981269 3.340087 2.725951 4.696627 19 H 2.121857 5.635020 4.232328 3.800394 5.361346 20 H 3.812905 4.195816 2.548035 3.649527 3.028413 21 H 3.396558 3.484826 3.326127 3.865736 3.033163 22 H 2.171223 3.392429 3.836574 3.399099 3.812976 23 H 1.102027 4.039420 3.688890 2.584933 4.421925 11 12 13 14 15 11 O 0.000000 12 C 3.406742 0.000000 13 O 4.438222 1.220608 0.000000 14 H 2.929831 3.341712 4.525535 0.000000 15 H 4.543986 2.255238 2.935315 2.698355 0.000000 16 H 4.803393 4.588364 5.626337 2.294231 3.179702 17 H 5.484987 5.340660 6.283590 3.701421 4.315144 18 H 5.766194 4.005798 4.647975 3.495685 2.179479 19 H 6.303997 4.821621 5.401194 4.521841 3.635009 20 H 3.206133 4.505429 5.659991 2.449020 4.331669 21 H 3.223237 3.958973 4.808181 3.992574 4.798454 22 H 4.575846 3.102065 3.388818 4.808718 4.089011 23 H 5.551942 2.907169 3.046783 4.472655 2.538692 16 17 18 19 20 16 H 0.000000 17 H 1.802530 0.000000 18 H 2.287282 2.889447 0.000000 19 H 2.911157 2.260498 1.798967 0.000000 20 H 2.498960 2.576353 4.190648 4.206028 0.000000 21 H 4.309259 3.839753 4.939886 4.494787 2.509492 22 H 4.920359 4.527949 4.310545 3.825220 4.309192 23 H 4.155269 4.230446 2.492204 2.614538 4.893319 21 22 23 21 H 0.000000 22 H 2.506938 0.000000 23 H 4.305630 2.505107 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 -0.822559 0.595559 1.473893 2 6 0 -0.856732 -0.801094 1.384359 3 6 0 -1.330853 -1.373142 0.204930 4 6 0 -2.411356 -0.696672 -0.568764 5 6 0 -2.396863 0.821252 -0.448048 6 6 0 -1.279642 1.338266 0.390724 7 8 0 2.152896 0.023961 0.220601 8 6 0 0.285995 -0.705733 -1.031964 9 6 0 0.264646 0.702668 -1.018872 10 6 0 1.479574 -1.123619 -0.239085 11 8 0 1.970102 -2.197693 0.069658 12 6 0 1.452556 1.154571 -0.247148 13 8 0 1.931466 2.240254 0.038894 14 1 0 -0.091621 -1.349895 -1.831512 15 1 0 -0.201777 1.345461 -1.767951 16 1 0 -2.350903 -0.994988 -1.649355 17 1 0 -3.395058 -1.085774 -0.182859 18 1 0 -2.359905 1.285205 -1.469644 19 1 0 -3.361658 1.165375 0.019789 20 1 0 -1.225290 -2.457657 0.035399 21 1 0 -0.364313 -1.418487 2.151148 22 1 0 -0.299977 1.082496 2.311414 23 1 0 -1.093812 2.423756 0.350188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2589869 0.8584794 0.6507413 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 468.6785276136 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) = -0.512070614504E-01 A.U. after 15 cycles Convg = 0.6470D-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 0.000664949 0.000015667 -0.002200105 2 6 -0.000677834 0.000247633 0.001600509 3 6 0.000895596 -0.002181723 -0.000360359 4 6 -0.000077046 0.000319702 -0.000242814 5 6 -0.000163300 0.000282080 0.000000049 6 6 -0.000193771 0.000053120 -0.000455641 7 8 -0.000198565 0.000154070 -0.000134270 8 6 0.000164611 0.001153314 0.001949711 9 6 0.000528632 0.000507440 -0.000669574 10 6 -0.000428836 -0.000130796 -0.000690196 11 8 0.000010014 0.000198421 0.000007500 12 6 -0.000443457 0.000225898 0.000019583 13 8 0.000051860 -0.000407862 0.000068475 14 1 -0.000306173 -0.000906392 0.000051065 15 1 0.000325950 0.000681166 0.000844245 16 1 0.000050776 -0.000036914 0.000079288 17 1 -0.000124158 0.000097174 -0.000026142 18 1 -0.000120382 -0.000110921 0.000012636 19 1 0.000274012 -0.000115966 -0.000161735 20 1 0.000466156 0.000034380 0.000217301 21 1 -0.000259805 -0.000249471 -0.000056728 22 1 -0.000079081 0.000010405 0.000037174 23 1 -0.000360147 0.000159577 0.000110031 ------------------------------------------------------------------- Cartesian Forces: Max 0.002200105 RMS 0.000600654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001641546 RMS 0.000248298 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 28 29 31 32 37 38 39 40 41 42 43 44 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 --- -0.04747 0.00092 0.00368 0.00807 0.00849 Eigenvalues --- 0.00987 0.01030 0.01213 0.01535 0.01791 Eigenvalues --- 0.02051 0.02244 0.02502 0.02625 0.03041 Eigenvalues --- 0.03341 0.03528 0.03562 0.03905 0.04054 Eigenvalues --- 0.04263 0.04494 0.04610 0.04864 0.05098 Eigenvalues --- 0.05600 0.07275 0.07904 0.08017 0.08530 Eigenvalues --- 0.10202 0.10545 0.11313 0.11487 0.12115 Eigenvalues --- 0.13400 0.14592 0.15770 0.16453 0.25660 Eigenvalues --- 0.26727 0.32762 0.33228 0.35802 0.35987 Eigenvalues --- 0.37903 0.38744 0.39968 0.40140 0.40514 Eigenvalues --- 0.40833 0.40944 0.41603 0.41950 0.44163 Eigenvalues --- 0.46064 0.47304 0.48151 0.54354 0.65105 Eigenvalues --- 0.72471 1.19668 1.20775 Eigenvectors required to have negative eigenvalues: R8 R16 R3 D78 D17 1 -0.51771 -0.39949 0.16760 0.16401 -0.15800 D79 D20 D7 D50 D85 1 0.15577 -0.15426 0.14758 -0.14622 -0.14556 RFO step: Lambda0=5.857016949D-06 Lambda=-7.07354627D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05203952 RMS(Int)= 0.00134960 Iteration 2 RMS(Cart)= 0.00179058 RMS(Int)= 0.00049698 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00049698 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64550 -0.00164 0.00000 -0.01110 -0.01088 2.63462 R2 2.62787 0.00043 0.00000 0.00812 0.00920 2.63707 R3 6.39646 0.00048 0.00000 -0.00207 -0.00307 6.39339 R4 2.08011 -0.00005 0.00000 -0.00028 -0.00028 2.07983 R5 2.63417 -0.00088 0.00000 -0.00416 -0.00397 2.63021 R6 2.08009 -0.00017 0.00000 -0.00028 -0.00028 2.07981 R7 2.81797 -0.00009 0.00000 -0.00144 -0.00157 2.81641 R8 4.04840 0.00087 0.00000 0.05291 0.05297 4.10137 R9 2.08390 -0.00013 0.00000 -0.00108 -0.00108 2.08281 R10 2.87765 -0.00040 0.00000 0.00028 0.00012 2.87777 R11 2.12149 -0.00007 0.00000 -0.00043 -0.00043 2.12106 R12 2.12793 0.00000 0.00000 0.00000 0.00000 2.12793 R13 2.81501 -0.00012 0.00000 0.00240 0.00240 2.81742 R14 2.12145 0.00002 0.00000 -0.00028 -0.00028 2.12117 R15 2.12804 -0.00001 0.00000 -0.00009 -0.00009 2.12795 R16 4.12972 0.00026 0.00000 -0.05771 -0.05916 4.07056 R17 4.55958 0.00018 0.00000 -0.03107 -0.02951 4.53007 R18 2.08253 0.00009 0.00000 0.00120 0.00120 2.08373 R19 2.66016 -0.00012 0.00000 0.00293 0.00302 2.66319 R20 2.66414 0.00006 0.00000 -0.00080 -0.00071 2.66343 R21 2.66191 -0.00076 0.00000 -0.00046 -0.00059 2.66133 R22 2.82064 -0.00046 0.00000 -0.01021 -0.01024 2.81041 R23 2.06734 -0.00029 0.00000 -0.00291 -0.00291 2.06443 R24 2.80986 -0.00040 0.00000 0.00457 0.00453 2.81438 R25 2.06305 -0.00029 0.00000 0.00477 0.00566 2.06871 R26 2.30638 0.00006 0.00000 0.00029 0.00029 2.30666 R27 2.30661 0.00016 0.00000 -0.00010 -0.00010 2.30651 A1 2.06575 0.00004 0.00000 -0.00240 -0.00261 2.06315 A2 1.73579 0.00018 0.00000 0.03846 0.03763 1.77342 A3 2.09622 -0.00002 0.00000 0.00307 0.00313 2.09935 A4 2.10882 -0.00001 0.00000 -0.00060 -0.00050 2.10832 A5 2.14557 -0.00015 0.00000 -0.03960 -0.03922 2.10634 A6 2.06217 0.00019 0.00000 0.00115 0.00089 2.06306 A7 2.09914 -0.00009 0.00000 0.00221 0.00222 2.10136 A8 2.10760 -0.00007 0.00000 -0.00109 -0.00098 2.10662 A9 2.09356 0.00024 0.00000 0.00269 0.00287 2.09643 A10 1.67495 0.00009 0.00000 0.01134 0.01092 1.68587 A11 2.09568 -0.00006 0.00000 -0.00381 -0.00385 2.09183 A12 1.67697 -0.00018 0.00000 -0.02759 -0.02810 1.64887 A13 2.02165 -0.00014 0.00000 0.00703 0.00683 2.02848 A14 1.71669 -0.00001 0.00000 0.00087 0.00173 1.71842 A15 1.98686 -0.00016 0.00000 -0.00656 -0.00669 1.98018 A16 1.91754 0.00017 0.00000 0.00471 0.00481 1.92235 A17 1.87384 -0.00002 0.00000 0.00261 0.00260 1.87643 A18 1.91843 0.00000 0.00000 -0.00106 -0.00140 1.91703 A19 1.90243 0.00006 0.00000 0.00386 0.00429 1.90673 A20 1.85990 -0.00005 0.00000 -0.00331 -0.00333 1.85656 A21 1.97985 -0.00017 0.00000 0.00187 0.00187 1.98172 A22 1.91785 0.00019 0.00000 0.00109 0.00081 1.91867 A23 1.90645 -0.00010 0.00000 -0.00267 -0.00239 1.90407 A24 1.92226 0.00003 0.00000 -0.00113 -0.00117 1.92109 A25 1.87819 0.00004 0.00000 -0.00321 -0.00318 1.87501 A26 1.85456 0.00002 0.00000 0.00411 0.00411 1.85867 A27 2.09409 -0.00011 0.00000 -0.00202 -0.00221 2.09188 A28 1.68586 0.00007 0.00000 0.00898 0.00908 1.69494 A29 2.09358 0.00022 0.00000 0.00036 0.00040 2.09399 A30 1.63669 0.00022 0.00000 0.02328 0.02286 1.65956 A31 1.40231 0.00034 0.00000 0.05403 0.05416 1.45647 A32 2.03490 -0.00016 0.00000 -0.00955 -0.00983 2.02507 A33 1.71489 -0.00018 0.00000 -0.00186 -0.00176 1.71313 A34 1.45939 -0.00026 0.00000 -0.03998 -0.03904 1.42035 A35 1.88370 -0.00001 0.00000 0.00137 0.00140 1.88509 A36 1.86992 0.00011 0.00000 0.01591 0.01413 1.88405 A37 1.78196 -0.00029 0.00000 -0.04495 -0.04385 1.73811 A38 1.54882 -0.00007 0.00000 -0.01034 -0.00962 1.53919 A39 1.86200 0.00026 0.00000 0.00853 0.00856 1.87057 A40 2.20221 -0.00002 0.00000 0.00064 0.00076 2.20297 A41 2.09370 -0.00012 0.00000 0.01022 0.00940 2.10310 A42 1.88336 -0.00032 0.00000 -0.01175 -0.01357 1.86979 A43 1.71266 0.00013 0.00000 0.03955 0.04036 1.75301 A44 1.87191 0.00009 0.00000 -0.00616 -0.00611 1.86580 A45 2.20036 0.00023 0.00000 0.00986 0.00953 2.20989 A46 2.11589 -0.00027 0.00000 -0.02105 -0.02144 2.09445 A47 1.90468 -0.00019 0.00000 -0.00350 -0.00361 1.90107 A48 2.02927 0.00010 0.00000 -0.00101 -0.00096 2.02831 A49 2.34921 0.00009 0.00000 0.00453 0.00458 2.35379 A50 1.90216 -0.00016 0.00000 0.00012 0.00000 1.90216 A51 2.02713 0.00014 0.00000 0.00164 0.00171 2.02884 A52 2.35380 0.00002 0.00000 -0.00172 -0.00167 2.35213 A53 1.50381 -0.00050 0.00000 -0.06938 -0.06896 1.43485 A54 5.10574 -0.00035 0.00000 -0.03626 -0.03789 5.06785 D1 0.01513 -0.00008 0.00000 -0.01908 -0.01917 -0.00404 D2 2.97734 0.00005 0.00000 -0.00506 -0.00538 2.97196 D3 -0.56498 -0.00017 0.00000 -0.03438 -0.03432 -0.59930 D4 2.39723 -0.00004 0.00000 -0.02036 -0.02053 2.37670 D5 -2.95938 -0.00014 0.00000 -0.01947 -0.01924 -2.97862 D6 0.00283 0.00000 0.00000 -0.00545 -0.00545 -0.00262 D7 0.57910 0.00007 0.00000 0.01178 0.01185 0.59095 D8 -1.13540 -0.00020 0.00000 -0.02048 -0.01998 -1.15538 D9 -2.94180 -0.00009 0.00000 -0.02393 -0.02365 -2.96546 D10 -2.73083 0.00013 0.00000 0.01254 0.01228 -2.71855 D11 1.83786 -0.00015 0.00000 -0.01972 -0.01955 1.81831 D12 0.03145 -0.00004 0.00000 -0.02318 -0.02322 0.00823 D13 -0.05814 0.00001 0.00000 0.06013 0.06046 0.00232 D14 -1.93723 -0.00012 0.00000 0.06927 0.06943 -1.86780 D15 2.11913 0.00010 0.00000 0.07271 0.07294 2.19207 D16 0.24005 -0.00003 0.00000 0.08186 0.08191 0.32196 D17 -0.58409 0.00000 0.00000 -0.00135 -0.00147 -0.58556 D18 1.17096 -0.00011 0.00000 -0.02629 -0.02724 1.14371 D19 2.97325 -0.00007 0.00000 -0.01917 -0.01940 2.95385 D20 2.73779 -0.00013 0.00000 -0.01580 -0.01565 2.72214 D21 -1.79035 -0.00024 0.00000 -0.04074 -0.04142 -1.83177 D22 0.01194 -0.00021 0.00000 -0.03362 -0.03358 -0.02163 D23 0.53651 -0.00005 0.00000 0.02431 0.02459 0.56109 D24 2.69648 -0.00004 0.00000 0.02177 0.02157 2.71805 D25 -1.57076 -0.00002 0.00000 0.02173 0.02157 -1.54920 D26 -1.21739 -0.00010 0.00000 0.02713 0.02820 -1.18919 D27 0.94259 -0.00008 0.00000 0.02459 0.02518 0.96777 D28 2.95852 -0.00006 0.00000 0.02455 0.02518 2.98370 D29 -3.00388 0.00003 0.00000 0.03895 0.03947 -2.96441 D30 -0.84390 0.00005 0.00000 0.03641 0.03645 -0.80745 D31 1.17204 0.00007 0.00000 0.03638 0.03644 1.20848 D32 -1.08512 0.00020 0.00000 0.08442 0.08472 -1.00040 D33 0.86832 0.00040 0.00000 0.08069 0.08056 0.94888 D34 2.96984 0.00023 0.00000 0.08425 0.08459 3.05442 D35 1.02783 0.00043 0.00000 0.08416 0.08438 1.11221 D36 2.98127 0.00063 0.00000 0.08043 0.08021 3.06148 D37 -1.20040 0.00046 0.00000 0.08399 0.08424 -1.11616 D38 3.07501 0.00024 0.00000 0.08549 0.08569 -3.12249 D39 -1.25473 0.00045 0.00000 0.08175 0.08153 -1.17321 D40 0.84678 0.00027 0.00000 0.08531 0.08556 0.93234 D41 0.02855 0.00012 0.00000 -0.02682 -0.02676 0.00179 D42 2.18869 0.00018 0.00000 -0.02612 -0.02631 2.16238 D43 -2.06643 0.00025 0.00000 -0.02208 -0.02227 -2.08869 D44 -2.13095 0.00001 0.00000 -0.02741 -0.02713 -2.15808 D45 0.02919 0.00007 0.00000 -0.02671 -0.02667 0.00252 D46 2.05726 0.00014 0.00000 -0.02267 -0.02263 2.03463 D47 2.11973 0.00003 0.00000 -0.02505 -0.02479 2.09494 D48 -2.00331 0.00009 0.00000 -0.02435 -0.02434 -2.02765 D49 0.02476 0.00016 0.00000 -0.02031 -0.02030 0.00446 D50 -0.57650 0.00005 0.00000 0.01276 0.01275 -0.56375 D51 1.16605 0.00025 0.00000 0.03679 0.03666 1.20271 D52 1.57411 0.00020 0.00000 0.05904 0.05783 1.63194 D53 2.93205 0.00013 0.00000 0.04529 0.04480 2.97685 D54 -2.73423 -0.00009 0.00000 0.01084 0.01121 -2.72303 D55 -0.99169 0.00010 0.00000 0.03487 0.03512 -0.95656 D56 -0.58363 0.00006 0.00000 0.05712 0.05629 -0.52734 D57 0.77431 -0.00001 0.00000 0.04336 0.04327 0.81758 D58 1.53447 -0.00015 0.00000 0.00834 0.00871 1.54318 D59 -3.00617 0.00004 0.00000 0.03237 0.03263 -2.97355 D60 -2.59811 0.00000 0.00000 0.05462 0.05379 -2.54432 D61 -1.24017 -0.00007 0.00000 0.04087 0.04077 -1.19940 D62 0.92743 -0.00002 0.00000 0.07974 0.07941 1.00684 D63 -1.01271 -0.00009 0.00000 0.07381 0.07388 -0.93884 D64 -1.18062 0.00004 0.00000 0.07644 0.07593 -1.10469 D65 -3.12077 -0.00003 0.00000 0.07050 0.07039 -3.05037 D66 3.05054 0.00018 0.00000 0.08186 0.08164 3.13218 D67 1.11039 0.00011 0.00000 0.07592 0.07610 1.18649 D68 -0.00649 0.00007 0.00000 -0.00348 -0.00296 -0.00944 D69 3.12825 0.00002 0.00000 -0.00205 -0.00132 3.12693 D70 0.01901 -0.00012 0.00000 -0.00611 -0.00664 0.01238 D71 -3.10973 -0.00025 0.00000 -0.00852 -0.00931 -3.11904 D72 0.08843 -0.00031 0.00000 -0.09292 -0.09263 -0.00420 D73 1.91806 -0.00025 0.00000 -0.05569 -0.05530 1.86276 D74 -1.67929 -0.00020 0.00000 -0.10115 -0.10085 -1.78014 D75 -1.80958 -0.00014 0.00000 -0.05257 -0.05270 -1.86228 D76 0.02005 -0.00008 0.00000 -0.01534 -0.01537 0.00468 D77 2.70589 -0.00004 0.00000 -0.06080 -0.06092 2.64497 D78 1.85754 -0.00033 0.00000 -0.09343 -0.09359 1.76395 D79 -2.59602 -0.00027 0.00000 -0.05620 -0.05625 -2.65227 D80 0.08982 -0.00023 0.00000 -0.10167 -0.10181 -0.01199 D81 -1.96844 -0.00008 0.00000 0.01002 0.01134 -1.95710 D82 1.18178 -0.00002 0.00000 0.00826 0.00932 1.19110 D83 -0.00907 0.00001 0.00000 0.01209 0.01181 0.00275 D84 3.14115 0.00007 0.00000 0.01033 0.00979 -3.13224 D85 2.64618 0.00021 0.00000 0.04647 0.04678 2.69296 D86 -0.48679 0.00027 0.00000 0.04471 0.04476 -0.44203 D87 1.92455 -0.00014 0.00000 0.01495 0.01357 1.93812 D88 -1.23332 0.00003 0.00000 0.01804 0.01699 -1.21633 D89 -0.02484 0.00013 0.00000 0.01392 0.01419 -0.01066 D90 3.10047 0.00029 0.00000 0.01701 0.01761 3.11808 D91 -2.73734 -0.00006 0.00000 0.04723 0.04672 -2.69062 D92 0.38798 0.00010 0.00000 0.05032 0.05014 0.43812 Item Value Threshold Converged? Maximum Force 0.001642 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.213757 0.001800 NO RMS Displacement 0.052009 0.001200 NO Predicted change in Energy=-4.399956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340237 -0.956290 1.048027 2 6 0 -0.214809 -0.515280 -0.268602 3 6 0 -1.241388 0.257000 -0.804283 4 6 0 -2.652841 0.014860 -0.391493 5 6 0 -2.789788 -0.465019 1.047270 6 6 0 -1.485848 -0.595186 1.758335 7 8 0 1.189651 1.954031 1.439181 8 6 0 -0.973901 1.968574 0.503152 9 6 0 -1.096959 1.522147 1.833155 10 6 0 0.468314 2.240751 0.262923 11 8 0 1.122087 2.644080 -0.685684 12 6 0 0.272219 1.524524 2.419145 13 8 0 0.738606 1.257674 3.515060 14 1 0 -1.740255 2.487751 -0.077022 15 1 0 -1.970560 1.637989 2.482620 16 1 0 -3.264636 0.943585 -0.543121 17 1 0 -3.079825 -0.763194 -1.084539 18 1 0 -3.471984 0.221172 1.616216 19 1 0 -3.279453 -1.479032 1.052357 20 1 0 -1.097253 0.767076 -1.770638 21 1 0 0.735514 -0.639959 -0.809558 22 1 0 0.510360 -1.435286 1.556326 23 1 0 -1.543045 -0.782155 2.843525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394178 0.000000 3 C 2.390648 1.391845 0.000000 4 C 2.891969 2.498029 1.490378 0.000000 5 C 2.498329 2.892155 2.519346 1.522851 0.000000 6 C 1.395478 2.393825 2.711641 2.521069 1.490912 7 O 3.311121 3.314594 3.717929 4.677231 4.673471 8 C 3.041914 2.709494 2.170351 2.726944 3.084783 9 C 2.707711 3.057234 2.928743 3.105114 2.726190 10 C 3.389869 2.888751 2.827946 3.889017 4.307159 11 O 4.255209 3.455837 3.361284 4.609710 5.288894 12 C 2.899914 3.409103 3.779962 4.328365 3.900796 13 O 3.485941 4.285845 4.855765 5.320493 4.637588 14 H 3.884224 3.373704 2.398755 2.654598 3.329324 15 H 3.383237 3.910045 3.639032 3.370545 2.674697 16 H 3.833195 3.391915 2.152473 1.122414 2.176922 17 H 3.477135 2.989235 2.121129 1.126054 2.172012 18 H 3.393685 3.834591 3.291757 2.178177 1.122475 19 H 2.985343 3.473585 3.258010 2.170037 1.126064 20 H 3.389386 2.163159 1.102177 2.210820 3.510462 21 H 2.169776 1.100587 2.170876 3.476279 3.988254 22 H 1.100599 2.168557 3.391891 3.987826 3.477288 23 H 2.168152 3.394225 3.804910 3.511726 2.209406 6 7 8 9 10 6 C 0.000000 7 O 3.709266 0.000000 8 C 2.900075 2.357396 0.000000 9 C 2.154049 2.360153 1.408313 0.000000 10 C 3.754670 1.409297 1.487203 2.330687 0.000000 11 O 4.823629 2.235125 2.502560 3.539413 1.220634 12 C 2.832073 1.409428 2.328309 1.489308 2.280511 13 O 3.386350 2.235537 3.536898 2.503607 3.408210 14 H 3.596909 3.341867 1.092449 2.234949 2.248187 15 H 2.397207 3.342989 2.240738 1.094716 3.352385 16 H 3.290684 4.979075 2.718962 3.268064 4.033269 17 H 3.263575 5.655165 3.797135 4.203269 4.840312 18 H 2.152063 4.976443 3.245419 2.716679 4.629909 19 H 2.120522 5.648756 4.183681 3.792097 5.339078 20 H 3.802686 4.116033 2.574672 3.682045 2.959406 21 H 3.395663 3.462926 3.383748 3.875124 3.085466 22 H 2.175183 3.458703 3.859852 3.377353 3.897166 23 H 1.102663 4.114185 3.656197 2.555317 4.454552 11 12 13 14 15 11 O 0.000000 12 C 3.408173 0.000000 13 O 4.440205 1.220555 0.000000 14 H 2.930513 3.347941 4.534412 0.000000 15 H 4.540356 2.246544 2.924064 2.706825 0.000000 16 H 4.706946 4.649930 5.709065 2.219331 3.363322 17 H 5.424451 5.361497 6.310359 3.657619 4.440807 18 H 5.681084 4.045057 4.733816 3.317126 2.238817 19 H 6.276496 4.848076 5.449704 4.402271 3.670787 20 H 3.102538 4.472523 5.616909 2.498501 4.428471 21 H 3.309033 3.914608 4.722641 4.055688 4.832216 22 H 4.694895 3.092190 3.337779 4.808670 4.056846 23 H 5.594401 2.965813 3.133335 4.388709 2.483972 16 17 18 19 20 16 H 0.000000 17 H 1.800106 0.000000 18 H 2.286397 2.901179 0.000000 19 H 2.900835 2.262432 1.801583 0.000000 20 H 2.497099 2.596739 4.172307 4.216195 0.000000 21 H 4.310429 3.827220 4.932440 4.504523 2.502490 22 H 4.931257 4.507249 4.313526 3.823425 4.301570 23 H 4.172700 4.218025 2.496750 2.590181 4.887673 21 22 23 21 H 0.000000 22 H 2.506121 0.000000 23 H 4.307791 2.509966 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 -0.838764 0.694385 1.440786 2 6 0 -0.856119 -0.699672 1.434611 3 6 0 -1.321517 -1.346699 0.293562 4 6 0 -2.410144 -0.736082 -0.520850 5 6 0 -2.389881 0.786625 -0.515532 6 6 0 -1.284322 1.364677 0.300810 7 8 0 2.153275 -0.026352 0.219407 8 6 0 0.268377 -0.691331 -1.030504 9 6 0 0.288091 0.716814 -1.021204 10 6 0 1.447002 -1.152214 -0.249349 11 8 0 1.909254 -2.241628 0.049731 12 6 0 1.486003 1.127933 -0.237605 13 8 0 1.989461 2.197827 0.065070 14 1 0 -0.164325 -1.325744 -1.807508 15 1 0 -0.115885 1.380605 -1.792299 16 1 0 -2.361431 -1.113976 -1.576614 17 1 0 -3.390672 -1.095739 -0.099890 18 1 0 -2.333690 1.172237 -1.568193 19 1 0 -3.359587 1.166443 -0.087247 20 1 0 -1.184280 -2.434942 0.185450 21 1 0 -0.368861 -1.266288 2.242583 22 1 0 -0.339207 1.239622 2.255941 23 1 0 -1.130345 2.452391 0.205765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573098 0.8582134 0.6512361 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 468.6323188066 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) = -0.514440848204E-01 A.U. after 15 cycles Convg = 0.6806D-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 -0.001401765 -0.000669271 0.003693169 2 6 0.000808183 0.000067470 -0.001795605 3 6 -0.001223730 0.001283911 -0.000712636 4 6 0.000084087 0.000038313 0.000222669 5 6 0.000134234 -0.000161029 -0.000114873 6 6 0.001089127 -0.000744817 -0.000157716 7 8 0.000277281 -0.000019502 0.000512728 8 6 -0.001492507 0.000110793 -0.001239946 9 6 -0.000590760 -0.000915463 0.000835446 10 6 0.000860326 -0.000138006 0.000558685 11 8 -0.000009582 0.000120610 0.000071688 12 6 0.000925747 0.000114623 -0.000442259 13 8 -0.000012537 -0.000060136 -0.000225803 14 1 -0.000276217 0.000352508 0.000046740 15 1 0.000428808 0.000102487 -0.001321930 16 1 0.000030950 0.000089824 -0.000195515 17 1 0.000065696 -0.000139592 0.000162363 18 1 0.000019975 -0.000066912 -0.000007222 19 1 -0.000060411 0.000025584 -0.000002077 20 1 -0.000036573 0.000426287 -0.000018722 21 1 0.000181452 0.000021842 -0.000078535 22 1 -0.000142213 0.000004718 0.000330070 23 1 0.000340429 0.000155758 -0.000120718 ------------------------------------------------------------------- Cartesian Forces: Max 0.003693169 RMS 0.000726730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002598834 RMS 0.000339494 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 28 29 31 32 35 36 37 39 40 41 43 44 45 46 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 --- -0.04658 0.00120 0.00409 0.00785 0.00826 Eigenvalues --- 0.00974 0.01040 0.01219 0.01478 0.01809 Eigenvalues --- 0.02074 0.02235 0.02478 0.02629 0.03039 Eigenvalues --- 0.03352 0.03528 0.03569 0.03894 0.04073 Eigenvalues --- 0.04262 0.04430 0.04624 0.04849 0.05064 Eigenvalues --- 0.05587 0.07361 0.07905 0.08007 0.08525 Eigenvalues --- 0.10150 0.10411 0.11280 0.11498 0.12091 Eigenvalues --- 0.13387 0.14494 0.15741 0.16481 0.25609 Eigenvalues --- 0.26696 0.32795 0.33241 0.35799 0.36001 Eigenvalues --- 0.37879 0.38925 0.39968 0.40139 0.40486 Eigenvalues --- 0.40834 0.40956 0.41605 0.41969 0.44203 Eigenvalues --- 0.46069 0.47269 0.48142 0.54368 0.65157 Eigenvalues --- 0.72536 1.19669 1.20773 Eigenvectors required to have negative eigenvalues: R8 R16 D78 D79 D85 1 -0.52534 -0.38477 0.17510 0.16660 -0.16296 D17 D20 D23 R3 D86 1 -0.16163 -0.15846 0.15714 0.15150 -0.14961 RFO step: Lambda0=2.639794662D-07 Lambda=-1.20101540D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00635238 RMS(Int)= 0.00003376 Iteration 2 RMS(Cart)= 0.00002936 RMS(Int)= 0.00001330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63462 0.00260 0.00000 0.00571 0.00571 2.64033 R2 2.63707 -0.00142 0.00000 -0.00424 -0.00422 2.63285 R3 6.39339 -0.00077 0.00000 -0.00577 -0.00578 6.38761 R4 2.07983 0.00004 0.00000 0.00003 0.00003 2.07986 R5 2.63021 0.00128 0.00000 0.00289 0.00289 2.63309 R6 2.07981 0.00019 0.00000 0.00005 0.00005 2.07986 R7 2.81641 -0.00014 0.00000 0.00037 0.00037 2.81678 R8 4.10137 -0.00017 0.00000 -0.01610 -0.01612 4.08525 R9 2.08281 0.00021 0.00000 0.00032 0.00032 2.08313 R10 2.87777 0.00037 0.00000 0.00026 0.00027 2.87804 R11 2.12106 0.00008 0.00000 0.00000 0.00000 2.12105 R12 2.12793 -0.00003 0.00000 0.00007 0.00007 2.12800 R13 2.81742 0.00028 0.00000 -0.00062 -0.00062 2.81679 R14 2.12117 -0.00006 0.00000 -0.00013 -0.00013 2.12104 R15 2.12795 0.00000 0.00000 0.00007 0.00007 2.12802 R16 4.07056 0.00011 0.00000 0.01503 0.01499 4.08555 R17 4.53007 0.00013 0.00000 0.00541 0.00546 4.53553 R18 2.08373 -0.00016 0.00000 -0.00055 -0.00055 2.08318 R19 2.66319 0.00024 0.00000 -0.00065 -0.00064 2.66255 R20 2.66343 -0.00033 0.00000 -0.00098 -0.00097 2.66246 R21 2.66133 0.00034 0.00000 0.00045 0.00043 2.66176 R22 2.81041 0.00102 0.00000 0.00406 0.00407 2.81447 R23 2.06443 0.00034 0.00000 0.00085 0.00085 2.06528 R24 2.81438 0.00070 0.00000 -0.00027 -0.00028 2.81411 R25 2.06871 -0.00039 0.00000 -0.00327 -0.00327 2.06544 R26 2.30666 -0.00002 0.00000 -0.00012 -0.00012 2.30655 R27 2.30651 -0.00019 0.00000 0.00003 0.00003 2.30654 A1 2.06315 -0.00024 0.00000 -0.00049 -0.00048 2.06267 A2 1.77342 -0.00037 0.00000 -0.00914 -0.00914 1.76427 A3 2.09935 0.00023 0.00000 0.00132 0.00130 2.10066 A4 2.10832 -0.00002 0.00000 -0.00120 -0.00121 2.10711 A5 2.10634 0.00006 0.00000 0.00469 0.00470 2.11105 A6 2.06306 -0.00016 0.00000 0.00019 0.00019 2.06325 A7 2.10136 0.00008 0.00000 -0.00101 -0.00101 2.10036 A8 2.10662 0.00006 0.00000 0.00037 0.00036 2.10698 A9 2.09643 -0.00039 0.00000 -0.00371 -0.00373 2.09270 A10 1.68587 0.00004 0.00000 0.00414 0.00414 1.69002 A11 2.09183 0.00015 0.00000 0.00168 0.00169 2.09351 A12 1.64887 -0.00002 0.00000 0.00580 0.00582 1.65469 A13 2.02848 0.00026 0.00000 0.00092 0.00093 2.02941 A14 1.71842 -0.00008 0.00000 -0.00725 -0.00725 1.71118 A15 1.98018 0.00009 0.00000 0.00147 0.00148 1.98166 A16 1.92235 -0.00023 0.00000 -0.00107 -0.00107 1.92128 A17 1.87643 0.00012 0.00000 -0.00066 -0.00066 1.87577 A18 1.91703 0.00010 0.00000 0.00201 0.00201 1.91903 A19 1.90673 -0.00012 0.00000 -0.00298 -0.00298 1.90375 A20 1.85656 0.00004 0.00000 0.00111 0.00111 1.85767 A21 1.98172 0.00037 0.00000 0.00015 0.00016 1.98188 A22 1.91867 -0.00032 0.00000 0.00014 0.00013 1.91880 A23 1.90407 0.00009 0.00000 -0.00020 -0.00021 1.90386 A24 1.92109 -0.00003 0.00000 0.00032 0.00032 1.92141 A25 1.87501 -0.00017 0.00000 0.00033 0.00032 1.87533 A26 1.85867 0.00004 0.00000 -0.00080 -0.00080 1.85787 A27 2.09188 0.00021 0.00000 0.00096 0.00093 2.09281 A28 1.69494 0.00028 0.00000 -0.00406 -0.00405 1.69089 A29 2.09399 -0.00041 0.00000 -0.00038 -0.00040 2.09358 A30 1.65956 -0.00044 0.00000 -0.00469 -0.00469 1.65487 A31 1.45647 -0.00040 0.00000 -0.00856 -0.00854 1.44793 A32 2.02507 0.00023 0.00000 0.00388 0.00387 2.02894 A33 1.71313 0.00008 0.00000 -0.00230 -0.00230 1.71082 A34 1.42035 0.00024 0.00000 0.00398 0.00400 1.42435 A35 1.88509 -0.00016 0.00000 -0.00074 -0.00075 1.88435 A36 1.88405 -0.00010 0.00000 -0.00564 -0.00565 1.87840 A37 1.73811 0.00025 0.00000 0.00686 0.00687 1.74498 A38 1.53919 0.00010 0.00000 0.00874 0.00874 1.54793 A39 1.87057 -0.00046 0.00000 -0.00339 -0.00339 1.86717 A40 2.20297 0.00002 0.00000 -0.00209 -0.00208 2.20089 A41 2.10310 0.00035 0.00000 0.00067 0.00061 2.10371 A42 1.86979 0.00043 0.00000 0.00681 0.00681 1.87660 A43 1.75301 -0.00032 0.00000 -0.00775 -0.00773 1.74528 A44 1.86580 0.00002 0.00000 0.00190 0.00191 1.86771 A45 2.20989 -0.00042 0.00000 -0.00843 -0.00845 2.20145 A46 2.09445 0.00027 0.00000 0.00892 0.00892 2.10337 A47 1.90107 0.00030 0.00000 0.00175 0.00175 1.90282 A48 2.02831 -0.00017 0.00000 0.00004 0.00004 2.02835 A49 2.35379 -0.00012 0.00000 -0.00181 -0.00181 2.35198 A50 1.90216 0.00030 0.00000 0.00052 0.00051 1.90267 A51 2.02884 -0.00021 0.00000 -0.00041 -0.00041 2.02843 A52 2.35213 -0.00009 0.00000 -0.00009 -0.00008 2.35205 A53 1.43485 0.00073 0.00000 0.01220 0.01222 1.44708 A54 5.06785 0.00020 0.00000 0.00450 0.00447 5.07232 D1 -0.00404 0.00003 0.00000 0.00403 0.00402 -0.00002 D2 2.97196 -0.00010 0.00000 0.00101 0.00101 2.97297 D3 -0.59930 0.00014 0.00000 0.00510 0.00511 -0.59419 D4 2.37670 0.00000 0.00000 0.00208 0.00209 2.37880 D5 -2.97862 0.00023 0.00000 0.00669 0.00668 -2.97194 D6 -0.00262 0.00010 0.00000 0.00367 0.00367 0.00104 D7 0.59095 0.00004 0.00000 -0.00152 -0.00152 0.58943 D8 -1.15538 0.00034 0.00000 0.00623 0.00623 -1.14915 D9 -2.96546 0.00018 0.00000 0.01159 0.01158 -2.95388 D10 -2.71855 -0.00014 0.00000 -0.00394 -0.00394 -2.72249 D11 1.81831 0.00016 0.00000 0.00381 0.00381 1.82212 D12 0.00823 0.00000 0.00000 0.00917 0.00916 0.01739 D13 0.00232 0.00016 0.00000 -0.00262 -0.00262 -0.00031 D14 -1.86780 0.00024 0.00000 -0.00399 -0.00399 -1.87178 D15 2.19207 0.00020 0.00000 -0.00564 -0.00564 2.18643 D16 0.32196 0.00028 0.00000 -0.00702 -0.00701 0.31496 D17 -0.58556 -0.00003 0.00000 -0.00365 -0.00364 -0.58920 D18 1.14371 -0.00011 0.00000 0.00490 0.00490 1.14861 D19 2.95385 -0.00015 0.00000 -0.00067 -0.00066 2.95319 D20 2.72214 0.00010 0.00000 -0.00049 -0.00048 2.72167 D21 -1.83177 0.00002 0.00000 0.00806 0.00806 -1.82371 D22 -0.02163 -0.00002 0.00000 0.00250 0.00250 -0.01913 D23 0.56109 0.00001 0.00000 0.00225 0.00224 0.56334 D24 2.71805 0.00003 0.00000 0.00514 0.00513 2.72319 D25 -1.54920 0.00003 0.00000 0.00553 0.00552 -1.54368 D26 -1.18919 0.00005 0.00000 -0.00542 -0.00540 -1.19459 D27 0.96777 0.00007 0.00000 -0.00253 -0.00251 0.96526 D28 2.98370 0.00007 0.00000 -0.00214 -0.00213 2.98158 D29 -2.96441 0.00011 0.00000 -0.00041 -0.00041 -2.96482 D30 -0.80745 0.00013 0.00000 0.00248 0.00248 -0.80497 D31 1.20848 0.00013 0.00000 0.00287 0.00287 1.21135 D32 -1.00040 0.00019 0.00000 -0.00352 -0.00352 -1.00392 D33 0.94888 -0.00024 0.00000 -0.00613 -0.00616 0.94272 D34 3.05442 0.00015 0.00000 -0.00346 -0.00345 3.05098 D35 1.11221 -0.00020 0.00000 -0.00558 -0.00556 1.10665 D36 3.06148 -0.00063 0.00000 -0.00819 -0.00820 3.05328 D37 -1.11616 -0.00024 0.00000 -0.00552 -0.00549 -1.12164 D38 -3.12249 0.00004 0.00000 -0.00463 -0.00462 -3.12711 D39 -1.17321 -0.00038 0.00000 -0.00724 -0.00727 -1.18048 D40 0.93234 0.00001 0.00000 -0.00457 -0.00455 0.92779 D41 0.00179 -0.00014 0.00000 -0.00147 -0.00146 0.00033 D42 2.16238 -0.00015 0.00000 -0.00083 -0.00083 2.16155 D43 -2.08869 -0.00023 0.00000 -0.00183 -0.00184 -2.09053 D44 -2.15808 0.00003 0.00000 -0.00267 -0.00267 -2.16075 D45 0.00252 0.00001 0.00000 -0.00203 -0.00204 0.00048 D46 2.03463 -0.00007 0.00000 -0.00304 -0.00304 2.03158 D47 2.09494 -0.00002 0.00000 -0.00343 -0.00343 2.09151 D48 -2.02765 -0.00003 0.00000 -0.00280 -0.00279 -2.03044 D49 0.00446 -0.00011 0.00000 -0.00380 -0.00380 0.00066 D50 -0.56375 -0.00031 0.00000 -0.00031 -0.00031 -0.56406 D51 1.20271 -0.00021 0.00000 -0.00770 -0.00768 1.19503 D52 1.63194 -0.00031 0.00000 -0.01108 -0.01109 1.62084 D53 2.97685 -0.00030 0.00000 -0.01197 -0.01199 2.96486 D54 -2.72303 -0.00014 0.00000 -0.00085 -0.00084 -2.72387 D55 -0.95656 -0.00004 0.00000 -0.00823 -0.00822 -0.96478 D56 -0.52734 -0.00014 0.00000 -0.01162 -0.01163 -0.53897 D57 0.81758 -0.00013 0.00000 -0.01251 -0.01252 0.80506 D58 1.54318 -0.00008 0.00000 -0.00025 -0.00024 1.54293 D59 -2.97355 0.00002 0.00000 -0.00763 -0.00762 -2.98116 D60 -2.54432 -0.00008 0.00000 -0.01102 -0.01103 -2.55535 D61 -1.19940 -0.00007 0.00000 -0.01191 -0.01192 -1.21132 D62 1.00684 0.00037 0.00000 -0.00365 -0.00366 1.00319 D63 -0.93884 0.00033 0.00000 -0.00477 -0.00476 -0.94359 D64 -1.10469 0.00020 0.00000 -0.00297 -0.00299 -1.10768 D65 -3.05037 0.00016 0.00000 -0.00410 -0.00409 -3.05446 D66 3.13218 0.00003 0.00000 -0.00558 -0.00560 3.12658 D67 1.18649 0.00000 0.00000 -0.00671 -0.00669 1.17980 D68 -0.00944 -0.00006 0.00000 -0.00047 -0.00047 -0.00991 D69 3.12693 -0.00007 0.00000 -0.00343 -0.00343 3.12350 D70 0.01238 0.00003 0.00000 -0.00216 -0.00217 0.01021 D71 -3.11904 0.00014 0.00000 -0.00403 -0.00404 -3.12308 D72 -0.00420 0.00017 0.00000 0.00485 0.00486 0.00065 D73 1.86276 0.00000 0.00000 -0.00026 -0.00024 1.86251 D74 -1.78014 -0.00014 0.00000 0.00788 0.00788 -1.77226 D75 -1.86228 0.00012 0.00000 0.00090 0.00089 -1.86139 D76 0.00468 -0.00004 0.00000 -0.00421 -0.00421 0.00047 D77 2.64497 -0.00018 0.00000 0.00393 0.00392 2.64888 D78 1.76395 0.00023 0.00000 0.01089 0.01088 1.77483 D79 -2.65227 0.00006 0.00000 0.00577 0.00578 -2.64650 D80 -0.01199 -0.00007 0.00000 0.01392 0.01390 0.00192 D81 -1.95710 0.00022 0.00000 0.00748 0.00750 -1.94960 D82 1.19110 0.00022 0.00000 0.01121 0.01123 1.20233 D83 0.00275 0.00006 0.00000 0.00305 0.00304 0.00578 D84 -3.13224 0.00007 0.00000 0.00678 0.00677 -3.12547 D85 2.69296 -0.00013 0.00000 -0.00708 -0.00708 2.68588 D86 -0.44203 -0.00012 0.00000 -0.00335 -0.00335 -0.44538 D87 1.93812 0.00036 0.00000 0.00901 0.00901 1.94712 D88 -1.21633 0.00022 0.00000 0.01137 0.01137 -1.20496 D89 -0.01066 0.00000 0.00000 0.00406 0.00407 -0.00659 D90 3.11808 -0.00013 0.00000 0.00642 0.00644 3.12452 D91 -2.69062 0.00036 0.00000 0.00235 0.00231 -2.68831 D92 0.43812 0.00022 0.00000 0.00471 0.00468 0.44280 Item Value Threshold Converged? Maximum Force 0.002599 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.039173 0.001800 NO RMS Displacement 0.006351 0.001200 NO Predicted change in Energy=-6.021339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341402 -0.959215 1.051579 2 6 0 -0.216682 -0.514697 -0.267139 3 6 0 -1.243329 0.261878 -0.800445 4 6 0 -2.653777 0.014898 -0.386382 5 6 0 -2.789766 -0.469797 1.051006 6 6 0 -1.485820 -0.601428 1.761103 7 8 0 1.191261 1.952175 1.439678 8 6 0 -0.971302 1.971804 0.494017 9 6 0 -1.097732 1.524516 1.823655 10 6 0 0.474562 2.243641 0.262157 11 8 0 1.131528 2.653122 -0.681516 12 6 0 0.269481 1.520470 2.413837 13 8 0 0.731928 1.245059 3.509319 14 1 0 -1.734944 2.498868 -0.083466 15 1 0 -1.977356 1.640840 2.461890 16 1 0 -3.267825 0.942197 -0.537609 17 1 0 -3.078039 -0.764741 -1.079380 18 1 0 -3.472640 0.213572 1.622395 19 1 0 -3.279121 -1.484011 1.052807 20 1 0 -1.100783 0.774901 -1.765668 21 1 0 0.733900 -0.638251 -0.807953 22 1 0 0.510039 -1.435689 1.560862 23 1 0 -1.538212 -0.780300 2.847604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397200 0.000000 3 C 2.394689 1.393373 0.000000 4 C 2.892007 2.496822 1.490574 0.000000 5 C 2.496801 2.891415 2.520851 1.522993 0.000000 6 C 1.393244 2.394159 2.713969 2.521046 1.490583 7 O 3.312985 3.313757 3.715170 4.676736 4.676066 8 C 3.049347 2.707673 2.161822 2.726776 3.094909 9 C 2.708701 3.050583 2.915708 3.095882 2.727132 10 C 3.398128 2.892473 2.829781 3.895434 4.317507 11 O 4.268737 3.467629 3.372260 4.623404 5.303848 12 C 2.894436 3.400865 3.768853 4.318959 3.895826 13 O 3.471505 4.272965 4.841730 5.305919 4.624538 14 H 3.897259 3.379412 2.399973 2.665731 3.348529 15 H 3.380179 3.897936 3.617065 3.348714 2.665593 16 H 3.834689 3.391927 2.151860 1.122412 2.178524 17 H 3.473901 2.984899 2.120828 1.126092 2.169941 18 H 3.392036 3.834315 3.292767 2.178346 1.122406 19 H 2.984226 3.472802 3.259927 2.170034 1.126101 20 H 3.394216 2.165707 1.102346 2.211747 3.512206 21 H 2.171900 1.100615 2.172493 3.475728 3.987522 22 H 1.100613 2.172082 3.395851 3.988194 3.475862 23 H 2.165657 3.393907 3.805437 3.512191 2.211461 6 7 8 9 10 6 C 0.000000 7 O 3.713619 0.000000 8 C 2.914062 2.360368 0.000000 9 C 2.161982 2.360047 1.408540 0.000000 10 C 3.766213 1.408959 1.489355 2.329705 0.000000 11 O 4.838284 2.234806 2.503591 3.538253 1.220573 12 C 2.830123 1.408912 2.330011 1.489162 2.279202 13 O 3.374045 2.234819 3.538530 2.503441 3.406973 14 H 3.616121 3.343878 1.092902 2.234392 2.250892 15 H 2.400099 3.343947 2.234772 1.092984 3.348746 16 H 3.292780 4.981282 2.719993 3.259442 4.042134 17 H 3.260395 5.652806 3.795076 4.194035 4.844695 18 H 2.151956 4.980773 3.259034 2.720159 4.642395 19 H 2.120510 5.651669 4.192962 3.795247 5.348893 20 H 3.805345 4.112625 2.560375 3.666766 2.958207 21 H 3.395374 3.459961 3.378642 3.867531 3.085076 22 H 2.172451 3.457799 3.865686 3.378876 3.901969 23 H 1.102372 4.110803 3.665355 2.560209 4.458701 11 12 13 14 15 11 O 0.000000 12 C 3.406939 0.000000 13 O 4.439079 1.220569 0.000000 14 H 2.932256 3.348358 4.534931 0.000000 15 H 4.535513 2.250572 2.931547 2.697001 0.000000 16 H 4.722529 4.643056 5.698015 2.231411 3.339223 17 H 5.436960 5.350761 6.293751 3.667001 4.420285 18 H 5.697172 4.042008 4.722588 3.339480 2.231080 19 H 6.291071 4.844779 5.437903 4.420286 3.666715 20 H 3.112284 4.461138 5.604049 2.490788 4.403462 21 H 3.317714 3.905852 4.710169 4.057289 4.820481 22 H 4.704559 3.086147 3.321464 4.819181 4.057587 23 H 5.600945 2.957947 3.113435 4.402592 2.490690 16 17 18 19 20 16 H 0.000000 17 H 1.800882 0.000000 18 H 2.288769 2.900413 0.000000 19 H 2.901041 2.259205 1.801019 0.000000 20 H 2.496434 2.598274 4.173699 4.218014 0.000000 21 H 4.310998 3.823683 4.932258 4.503563 2.506049 22 H 4.932564 4.505037 4.311100 3.823374 4.306653 23 H 4.173515 4.218117 2.496183 2.597551 4.887972 21 22 23 21 H 0.000000 22 H 2.509443 0.000000 23 H 4.306479 2.506106 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 -0.846340 0.697415 1.437932 2 6 0 -0.848278 -0.699782 1.436116 3 6 0 -1.304573 -1.356441 0.295028 4 6 0 -2.401807 -0.758578 -0.517653 5 6 0 -2.399833 0.764411 -0.515575 6 6 0 -1.300893 1.357523 0.298296 7 8 0 2.154053 -0.001933 0.219563 8 6 0 0.276424 -0.703457 -1.026916 9 6 0 0.278411 0.705081 -1.026198 10 6 0 1.465135 -1.140511 -0.243253 11 8 0 1.946277 -2.221156 0.057588 12 6 0 1.468372 1.138689 -0.242884 13 8 0 1.952735 2.217918 0.057861 14 1 0 -0.142730 -1.346431 -1.804945 15 1 0 -0.140275 1.350568 -1.802511 16 1 0 -2.352350 -1.140218 -1.572032 17 1 0 -3.377152 -1.125940 -0.091238 18 1 0 -2.349887 1.148548 -1.569016 19 1 0 -3.373912 1.133259 -0.087528 20 1 0 -1.155281 -2.443460 0.188869 21 1 0 -0.353720 -1.257502 2.245877 22 1 0 -0.349481 1.251937 2.248478 23 1 0 -1.149432 2.444505 0.194597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574619 0.8581885 0.6511400 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 468.6231477423 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) = -0.515041276969E-01 A.U. after 15 cycles Convg = 0.2883D-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 -0.000016654 0.000234999 -0.000178806 2 6 -0.000046307 0.000023981 0.000128599 3 6 0.000058136 0.000052182 0.000171382 4 6 0.000029115 -0.000021787 0.000004374 5 6 0.000017441 -0.000007812 -0.000022415 6 6 -0.000067417 0.000095813 0.000125694 7 8 0.000015045 0.000028844 -0.000030867 8 6 0.000173267 -0.000085016 -0.000197812 9 6 -0.000087356 -0.000375408 0.000113572 10 6 -0.000062022 0.000068616 -0.000025353 11 8 -0.000003132 -0.000017867 -0.000001687 12 6 -0.000022696 0.000011505 0.000008737 13 8 0.000005232 -0.000025654 -0.000000756 14 1 0.000018784 0.000010003 -0.000064426 15 1 0.000038922 0.000009568 -0.000005763 16 1 -0.000008729 0.000003046 0.000005064 17 1 0.000011158 -0.000005048 -0.000011396 18 1 -0.000007017 -0.000008131 0.000013228 19 1 -0.000018207 0.000001988 -0.000007990 20 1 -0.000023333 0.000008743 -0.000007025 21 1 0.000007760 0.000007588 0.000008617 22 1 -0.000007698 -0.000026416 -0.000037168 23 1 -0.000004292 0.000016260 0.000012197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375408 RMS 0.000079444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000180941 RMS 0.000033460 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 27 28 29 31 32 35 36 37 39 40 41 43 44 45 46 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 --- -0.04442 0.00124 0.00367 0.00730 0.00812 Eigenvalues --- 0.00973 0.01055 0.01216 0.01465 0.01774 Eigenvalues --- 0.02060 0.02236 0.02471 0.02622 0.03037 Eigenvalues --- 0.03348 0.03526 0.03539 0.03852 0.04069 Eigenvalues --- 0.04207 0.04441 0.04622 0.04846 0.05053 Eigenvalues --- 0.05590 0.07395 0.07907 0.08026 0.08531 Eigenvalues --- 0.10148 0.10379 0.11282 0.11495 0.12128 Eigenvalues --- 0.13400 0.14451 0.15752 0.16503 0.25758 Eigenvalues --- 0.26806 0.32811 0.33243 0.35811 0.35995 Eigenvalues --- 0.37904 0.39116 0.39969 0.40140 0.40493 Eigenvalues --- 0.40834 0.40954 0.41609 0.42010 0.44234 Eigenvalues --- 0.46068 0.47255 0.48155 0.54404 0.65216 Eigenvalues --- 0.72512 1.19670 1.20775 Eigenvectors required to have negative eigenvalues: R8 R16 D78 D79 D85 1 -0.52458 -0.38621 0.17170 0.16399 -0.16321 D17 D20 D50 D58 D7 1 -0.16117 -0.15648 -0.15257 -0.15146 0.14953 RFO step: Lambda0=5.536562870D-07 Lambda=-1.20813948D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074064 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64033 -0.00017 0.00000 -0.00001 -0.00001 2.64032 R2 2.63285 0.00004 0.00000 -0.00026 -0.00026 2.63259 R3 6.38761 -0.00008 0.00000 -0.00229 -0.00229 6.38532 R4 2.07986 -0.00001 0.00000 0.00002 0.00002 2.07988 R5 2.63309 -0.00010 0.00000 -0.00048 -0.00048 2.63261 R6 2.07986 0.00000 0.00000 0.00003 0.00003 2.07989 R7 2.81678 -0.00001 0.00000 -0.00004 -0.00004 2.81674 R8 4.08525 -0.00018 0.00000 0.00081 0.00081 4.08606 R9 2.08313 0.00001 0.00000 0.00002 0.00002 2.08315 R10 2.87804 0.00000 0.00000 0.00003 0.00003 2.87807 R11 2.12105 0.00001 0.00000 0.00002 0.00002 2.12107 R12 2.12800 0.00001 0.00000 0.00003 0.00003 2.12803 R13 2.81679 0.00000 0.00000 -0.00004 -0.00004 2.81675 R14 2.12104 0.00001 0.00000 -0.00001 -0.00001 2.12103 R15 2.12802 0.00001 0.00000 0.00005 0.00005 2.12807 R16 4.08555 -0.00012 0.00000 0.00087 0.00087 4.08642 R17 4.53553 -0.00006 0.00000 -0.00087 -0.00087 4.53465 R18 2.08318 0.00001 0.00000 -0.00003 -0.00003 2.08315 R19 2.66255 0.00001 0.00000 -0.00001 -0.00001 2.66253 R20 2.66246 0.00006 0.00000 0.00012 0.00012 2.66257 R21 2.66176 0.00016 0.00000 -0.00014 -0.00014 2.66161 R22 2.81447 -0.00006 0.00000 -0.00019 -0.00019 2.81429 R23 2.06528 0.00003 0.00000 0.00004 0.00004 2.06533 R24 2.81411 -0.00001 0.00000 0.00002 0.00002 2.81413 R25 2.06544 0.00005 0.00000 0.00001 0.00001 2.06545 R26 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R27 2.30654 0.00001 0.00000 0.00000 0.00000 2.30654 A1 2.06267 0.00004 0.00000 0.00045 0.00045 2.06312 A2 1.76427 0.00002 0.00000 -0.00007 -0.00007 1.76421 A3 2.10066 -0.00003 0.00000 -0.00048 -0.00048 2.10018 A4 2.10711 -0.00001 0.00000 0.00011 0.00011 2.10722 A5 2.11105 0.00000 0.00000 0.00049 0.00049 2.11154 A6 2.06325 0.00002 0.00000 0.00005 0.00005 2.06331 A7 2.10036 -0.00001 0.00000 -0.00021 -0.00021 2.10015 A8 2.10698 0.00000 0.00000 0.00013 0.00013 2.10712 A9 2.09270 -0.00001 0.00000 0.00024 0.00024 2.09294 A10 1.69002 -0.00002 0.00000 -0.00060 -0.00060 1.68941 A11 2.09351 0.00001 0.00000 0.00039 0.00039 2.09390 A12 1.65469 0.00005 0.00000 -0.00005 -0.00005 1.65464 A13 2.02941 -0.00001 0.00000 -0.00025 -0.00025 2.02916 A14 1.71118 -0.00002 0.00000 -0.00033 -0.00033 1.71084 A15 1.98166 0.00001 0.00000 0.00026 0.00026 1.98191 A16 1.92128 0.00000 0.00000 0.00003 0.00003 1.92131 A17 1.87577 -0.00001 0.00000 -0.00024 -0.00024 1.87553 A18 1.91903 -0.00001 0.00000 -0.00011 -0.00011 1.91892 A19 1.90375 0.00000 0.00000 -0.00001 -0.00001 1.90373 A20 1.85767 0.00000 0.00000 0.00007 0.00007 1.85774 A21 1.98188 -0.00003 0.00000 0.00006 0.00006 1.98194 A22 1.91880 0.00002 0.00000 0.00023 0.00023 1.91903 A23 1.90386 0.00000 0.00000 -0.00026 -0.00026 1.90360 A24 1.92141 0.00001 0.00000 0.00001 0.00001 1.92142 A25 1.87533 0.00002 0.00000 0.00003 0.00003 1.87536 A26 1.85787 -0.00001 0.00000 -0.00008 -0.00008 1.85779 A27 2.09281 -0.00004 0.00000 -0.00020 -0.00020 2.09261 A28 1.69089 -0.00006 0.00000 -0.00093 -0.00093 1.68996 A29 2.09358 0.00004 0.00000 0.00037 0.00037 2.09395 A30 1.65487 0.00004 0.00000 -0.00006 -0.00006 1.65481 A31 1.44793 0.00003 0.00000 -0.00016 -0.00016 1.44776 A32 2.02894 0.00001 0.00000 0.00025 0.00025 2.02919 A33 1.71082 0.00001 0.00000 -0.00006 -0.00006 1.71077 A34 1.42435 0.00000 0.00000 0.00004 0.00004 1.42439 A35 1.88435 0.00003 0.00000 -0.00002 -0.00002 1.88432 A36 1.87840 -0.00002 0.00000 -0.00070 -0.00070 1.87770 A37 1.74498 0.00001 0.00000 0.00107 0.00107 1.74605 A38 1.54793 0.00000 0.00000 -0.00077 -0.00077 1.54716 A39 1.86717 0.00003 0.00000 0.00023 0.00023 1.86740 A40 2.20089 0.00001 0.00000 0.00061 0.00061 2.20150 A41 2.10371 -0.00004 0.00000 -0.00061 -0.00061 2.10310 A42 1.87660 0.00000 0.00000 0.00081 0.00081 1.87741 A43 1.74528 0.00002 0.00000 -0.00031 -0.00031 1.74497 A44 1.86771 -0.00004 0.00000 -0.00014 -0.00014 1.86757 A45 2.20145 0.00001 0.00000 0.00033 0.00033 2.20178 A46 2.10337 0.00002 0.00000 0.00003 0.00003 2.10340 A47 1.90282 -0.00001 0.00000 -0.00008 -0.00008 1.90274 A48 2.02835 0.00001 0.00000 0.00005 0.00005 2.02840 A49 2.35198 0.00000 0.00000 0.00003 0.00003 2.35201 A50 1.90267 -0.00001 0.00000 0.00002 0.00002 1.90269 A51 2.02843 0.00000 0.00000 -0.00003 -0.00003 2.02840 A52 2.35205 0.00000 0.00000 0.00001 0.00001 2.35205 A53 1.44708 -0.00005 0.00000 0.00068 0.00068 1.44776 A54 5.07232 0.00006 0.00000 -0.00024 -0.00024 5.07209 D1 -0.00002 0.00000 0.00000 0.00019 0.00019 0.00018 D2 2.97297 0.00001 0.00000 0.00005 0.00005 2.97302 D3 -0.59419 -0.00002 0.00000 -0.00019 -0.00019 -0.59438 D4 2.37880 -0.00001 0.00000 -0.00033 -0.00033 2.37846 D5 -2.97194 -0.00002 0.00000 -0.00042 -0.00042 -2.97236 D6 0.00104 -0.00001 0.00000 -0.00056 -0.00056 0.00048 D7 0.58943 -0.00001 0.00000 -0.00068 -0.00068 0.58875 D8 -1.14915 -0.00001 0.00000 0.00000 0.00000 -1.14915 D9 -2.95388 0.00001 0.00000 0.00055 0.00055 -2.95332 D10 -2.72249 0.00001 0.00000 -0.00012 -0.00012 -2.72260 D11 1.82212 0.00001 0.00000 0.00056 0.00056 1.82267 D12 0.01739 0.00003 0.00000 0.00111 0.00111 0.01850 D13 -0.00031 -0.00001 0.00000 -0.00066 -0.00066 -0.00097 D14 -1.87178 0.00002 0.00000 -0.00047 -0.00047 -1.87225 D15 2.18643 -0.00003 0.00000 -0.00124 -0.00124 2.18520 D16 0.31496 0.00000 0.00000 -0.00105 -0.00105 0.31391 D17 -0.58920 0.00000 0.00000 0.00102 0.00102 -0.58818 D18 1.14861 0.00005 0.00000 0.00065 0.00065 1.14926 D19 2.95319 0.00001 0.00000 -0.00001 -0.00001 2.95317 D20 2.72167 -0.00001 0.00000 0.00120 0.00120 2.72287 D21 -1.82371 0.00003 0.00000 0.00083 0.00083 -1.82287 D22 -0.01913 0.00000 0.00000 0.00016 0.00016 -0.01897 D23 0.56334 0.00000 0.00000 -0.00176 -0.00176 0.56158 D24 2.72319 0.00000 0.00000 -0.00169 -0.00169 2.72150 D25 -1.54368 0.00000 0.00000 -0.00173 -0.00173 -1.54541 D26 -1.19459 -0.00001 0.00000 -0.00107 -0.00107 -1.19567 D27 0.96526 -0.00001 0.00000 -0.00100 -0.00100 0.96425 D28 2.98158 -0.00001 0.00000 -0.00105 -0.00105 2.98053 D29 -2.96482 -0.00001 0.00000 -0.00062 -0.00062 -2.96544 D30 -0.80497 0.00000 0.00000 -0.00055 -0.00055 -0.80552 D31 1.21135 -0.00001 0.00000 -0.00060 -0.00060 1.21075 D32 -1.00392 -0.00002 0.00000 -0.00084 -0.00084 -1.00475 D33 0.94272 0.00001 0.00000 -0.00036 -0.00036 0.94235 D34 3.05098 -0.00003 0.00000 -0.00105 -0.00105 3.04993 D35 1.10665 -0.00002 0.00000 -0.00070 -0.00070 1.10595 D36 3.05328 0.00001 0.00000 -0.00023 -0.00023 3.05306 D37 -1.12164 -0.00003 0.00000 -0.00091 -0.00091 -1.12255 D38 -3.12711 -0.00002 0.00000 -0.00102 -0.00102 -3.12813 D39 -1.18048 0.00001 0.00000 -0.00055 -0.00055 -1.18102 D40 0.92779 -0.00003 0.00000 -0.00123 -0.00123 0.92656 D41 0.00033 0.00000 0.00000 0.00131 0.00131 0.00163 D42 2.16155 0.00000 0.00000 0.00154 0.00154 2.16309 D43 -2.09053 0.00000 0.00000 0.00142 0.00142 -2.08911 D44 -2.16075 0.00000 0.00000 0.00117 0.00117 -2.15958 D45 0.00048 0.00000 0.00000 0.00140 0.00140 0.00188 D46 2.03158 -0.00001 0.00000 0.00128 0.00128 2.03286 D47 2.09151 -0.00001 0.00000 0.00116 0.00116 2.09267 D48 -2.03044 -0.00001 0.00000 0.00139 0.00139 -2.02906 D49 0.00066 -0.00001 0.00000 0.00127 0.00127 0.00192 D50 -0.56406 0.00003 0.00000 -0.00007 -0.00007 -0.56413 D51 1.19503 -0.00002 0.00000 -0.00123 -0.00123 1.19379 D52 1.62084 0.00000 0.00000 -0.00118 -0.00118 1.61966 D53 2.96486 0.00001 0.00000 -0.00128 -0.00128 2.96358 D54 -2.72387 0.00003 0.00000 -0.00042 -0.00042 -2.72429 D55 -0.96478 -0.00003 0.00000 -0.00158 -0.00158 -0.96637 D56 -0.53897 -0.00001 0.00000 -0.00153 -0.00153 -0.54050 D57 0.80506 0.00000 0.00000 -0.00163 -0.00163 0.80342 D58 1.54293 0.00002 0.00000 -0.00034 -0.00034 1.54259 D59 -2.98116 -0.00003 0.00000 -0.00151 -0.00151 -2.98267 D60 -2.55535 -0.00001 0.00000 -0.00146 -0.00146 -2.55680 D61 -1.21132 0.00000 0.00000 -0.00156 -0.00156 -1.21288 D62 1.00319 -0.00004 0.00000 -0.00074 -0.00074 1.00244 D63 -0.94359 -0.00001 0.00000 -0.00072 -0.00072 -0.94431 D64 -1.10768 0.00000 0.00000 -0.00037 -0.00037 -1.10805 D65 -3.05446 0.00003 0.00000 -0.00034 -0.00034 -3.05480 D66 3.12658 -0.00002 0.00000 -0.00060 -0.00060 3.12598 D67 1.17980 0.00002 0.00000 -0.00057 -0.00057 1.17923 D68 -0.00991 0.00000 0.00000 0.00045 0.00045 -0.00946 D69 3.12350 0.00002 0.00000 0.00038 0.00038 3.12388 D70 0.01021 -0.00001 0.00000 -0.00069 -0.00069 0.00952 D71 -3.12308 0.00000 0.00000 -0.00108 -0.00108 -3.12416 D72 0.00065 0.00000 0.00000 0.00072 0.00072 0.00137 D73 1.86251 0.00001 0.00000 0.00064 0.00064 1.86315 D74 -1.77226 -0.00002 0.00000 0.00108 0.00108 -1.77118 D75 -1.86139 -0.00001 0.00000 -0.00030 -0.00030 -1.86168 D76 0.00047 -0.00001 0.00000 -0.00037 -0.00037 0.00010 D77 2.64888 -0.00003 0.00000 0.00007 0.00006 2.64895 D78 1.77483 -0.00001 0.00000 -0.00058 -0.00058 1.77425 D79 -2.64650 0.00000 0.00000 -0.00065 -0.00065 -2.64715 D80 0.00192 -0.00003 0.00000 -0.00022 -0.00022 0.00170 D81 -1.94960 0.00002 0.00000 0.00022 0.00022 -1.94937 D82 1.20233 0.00000 0.00000 0.00032 0.00032 1.20265 D83 0.00578 0.00000 0.00000 -0.00004 -0.00004 0.00575 D84 -3.12547 -0.00001 0.00000 0.00006 0.00006 -3.12541 D85 2.68588 0.00001 0.00000 0.00062 0.00062 2.68650 D86 -0.44538 0.00000 0.00000 0.00072 0.00072 -0.44467 D87 1.94712 0.00000 0.00000 0.00138 0.00138 1.94851 D88 -1.20496 0.00000 0.00000 0.00188 0.00188 -1.20308 D89 -0.00659 0.00001 0.00000 0.00066 0.00066 -0.00592 D90 3.12452 0.00001 0.00000 0.00116 0.00116 3.12568 D91 -2.68831 0.00004 0.00000 0.00015 0.00015 -2.68816 D92 0.44280 0.00003 0.00000 0.00065 0.00065 0.44344 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003182 0.001800 NO RMS Displacement 0.000741 0.001200 YES Predicted change in Energy=-3.272382D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341636 -0.958765 1.051860 2 6 0 -0.216964 -0.514549 -0.266959 3 6 0 -1.243644 0.261339 -0.800541 4 6 0 -2.654010 0.015076 -0.385842 5 6 0 -2.789921 -0.470401 1.051307 6 6 0 -1.486048 -0.601794 1.761535 7 8 0 1.191444 1.952948 1.440060 8 6 0 -0.970514 1.972032 0.493391 9 6 0 -1.097705 1.524607 1.822831 10 6 0 0.475278 2.244278 0.262190 11 8 0 1.132557 2.654055 -0.681130 12 6 0 0.269284 1.520363 2.413559 13 8 0 0.731403 1.243829 3.508897 14 1 0 -1.733583 2.498812 -0.085150 15 1 0 -1.977619 1.640457 2.460763 16 1 0 -3.267558 0.942856 -0.536234 17 1 0 -3.078947 -0.763905 -1.079193 18 1 0 -3.473332 0.212077 1.623109 19 1 0 -3.278720 -1.484913 1.052249 20 1 0 -1.101548 0.774311 -1.765867 21 1 0 0.733867 -0.637849 -0.807422 22 1 0 0.510126 -1.435063 1.560798 23 1 0 -1.538241 -0.779986 2.848139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397196 0.000000 3 C 2.394506 1.393119 0.000000 4 C 2.891787 2.496764 1.490555 0.000000 5 C 2.496518 2.891347 2.521063 1.523010 0.000000 6 C 1.393107 2.394363 2.714404 2.521089 1.490561 7 O 3.313473 3.314524 3.716381 4.677263 4.677074 8 C 3.049089 2.707222 2.162251 2.727066 3.096287 9 C 2.707983 3.049768 2.915343 3.094997 2.727435 10 C 3.398590 2.893151 2.831279 3.896374 4.318995 11 O 4.269539 3.468831 3.374267 4.624878 5.305601 12 C 2.893704 3.400365 3.768890 4.318355 3.895845 13 O 3.469850 4.271813 4.841214 5.304701 4.623641 14 H 3.896812 3.378392 2.399607 2.665811 3.350166 15 H 3.378965 3.896720 3.616184 3.347018 2.664980 16 H 3.833957 3.391557 2.151872 1.122423 2.178467 17 H 3.474512 2.985440 2.120639 1.126107 2.169957 18 H 3.391860 3.834615 3.293632 2.178527 1.122401 19 H 2.983839 3.472214 3.259411 2.169870 1.126126 20 H 3.394201 2.165726 1.102355 2.211571 3.512319 21 H 2.171779 1.100628 2.172357 3.475882 3.987480 22 H 1.100625 2.171797 3.395498 3.987991 3.475696 23 H 2.165744 3.394123 3.805786 3.512222 2.211595 6 7 8 9 10 6 C 0.000000 7 O 3.714703 0.000000 8 C 2.915226 2.360214 0.000000 9 C 2.162441 2.360126 1.408466 0.000000 10 C 3.767621 1.408952 1.489257 2.329764 0.000000 11 O 4.839861 2.234830 2.503510 3.538296 1.220567 12 C 2.830174 1.408974 2.329839 1.489174 2.279227 13 O 3.372935 2.234854 3.538372 2.503456 3.406994 14 H 3.617358 3.343653 1.092923 2.234682 2.250444 15 H 2.399636 3.344017 2.234895 1.092990 3.348885 16 H 3.292334 4.980836 2.719512 3.257589 4.042277 17 H 3.260880 5.653686 3.795242 4.193369 4.845718 18 H 2.151940 4.982397 3.261564 2.721439 4.644724 19 H 2.120532 5.652579 4.194115 3.795765 5.350099 20 H 3.805794 4.113997 2.560460 3.666294 2.959763 21 H 3.395418 3.460171 3.377648 3.866407 3.085060 22 H 2.172405 3.457947 3.865223 3.378377 3.901942 23 H 1.102355 4.111301 3.666163 2.560562 4.459548 11 12 13 14 15 11 O 0.000000 12 C 3.406992 0.000000 13 O 4.439143 1.220570 0.000000 14 H 2.931561 3.348490 4.535230 0.000000 15 H 4.535645 2.250606 2.931672 2.697777 0.000000 16 H 4.723369 4.641557 5.696083 2.231044 3.336552 17 H 5.438535 5.350500 6.292879 3.666531 4.418729 18 H 5.699736 4.042722 4.722341 3.342758 2.231388 19 H 6.292458 4.844913 5.437116 4.421673 3.666703 20 H 3.114694 4.461320 5.603864 2.489615 4.402512 21 H 3.318363 3.904925 4.708644 4.055691 4.819115 22 H 4.704737 3.085410 3.319716 4.818584 4.056801 23 H 5.601923 2.957637 3.111866 4.403732 2.490312 16 17 18 19 20 16 H 0.000000 17 H 1.800947 0.000000 18 H 2.288917 2.900088 0.000000 19 H 2.901287 2.258940 1.800980 0.000000 20 H 2.496399 2.597640 4.174520 4.217339 0.000000 21 H 4.310867 3.824566 4.932583 4.502971 2.506304 22 H 4.931829 4.505713 4.311019 3.823147 4.306451 23 H 4.172853 4.218764 2.495890 2.598347 4.888312 21 22 23 21 H 0.000000 22 H 2.508800 0.000000 23 H 4.306484 2.506428 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 -0.846804 0.697214 1.437232 2 6 0 -0.847755 -0.699981 1.436020 3 6 0 -1.304019 -1.357402 0.295668 4 6 0 -2.401141 -0.760371 -0.517740 5 6 0 -2.400983 0.762637 -0.515420 6 6 0 -1.302417 1.357001 0.298002 7 8 0 2.154700 0.000122 0.218979 8 6 0 0.277505 -0.704242 -1.026260 9 6 0 0.277541 0.704224 -1.026296 10 6 0 1.466996 -1.139528 -0.242983 11 8 0 1.949609 -2.219453 0.058068 12 6 0 1.467008 1.139699 -0.243245 13 8 0 1.949470 2.219690 0.057821 14 1 0 -0.141133 -1.348764 -1.803316 15 1 0 -0.142323 1.349013 -1.802562 16 1 0 -2.350489 -1.141672 -1.572196 17 1 0 -3.376360 -1.128952 -0.092049 18 1 0 -2.352234 1.147241 -1.568741 19 1 0 -3.375366 1.129981 -0.086705 20 1 0 -1.154170 -2.444359 0.189574 21 1 0 -0.352246 -1.256808 2.245833 22 1 0 -0.350157 1.251991 2.247750 23 1 0 -1.151333 2.443950 0.193601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575608 0.8580719 0.6510119 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 468.6153713127 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) = -0.515045136652E-01 A.U. after 11 cycles Convg = 0.8694D-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 0.000008524 0.000077838 0.000010586 2 6 0.000004745 0.000031412 0.000001235 3 6 -0.000013991 0.000045292 0.000055888 4 6 0.000005022 -0.000015477 0.000012803 5 6 0.000005124 -0.000022595 -0.000024808 6 6 -0.000047605 0.000017156 0.000001585 7 8 0.000002719 0.000005467 0.000004919 8 6 0.000037371 0.000006367 -0.000059374 9 6 -0.000033506 -0.000137640 0.000060709 10 6 0.000004669 0.000020882 -0.000001678 11 8 -0.000000005 -0.000012922 -0.000002417 12 6 0.000021828 -0.000011097 -0.000002228 13 8 0.000000780 0.000002934 -0.000001404 14 1 -0.000011438 -0.000013909 -0.000026001 15 1 0.000041029 0.000009177 -0.000026148 16 1 -0.000005435 -0.000002411 -0.000002882 17 1 -0.000002095 -0.000000112 -0.000001245 18 1 -0.000003514 0.000006666 -0.000005268 19 1 -0.000008640 0.000003465 0.000012507 20 1 -0.000004885 -0.000009957 -0.000009216 21 1 0.000003793 0.000006238 0.000000347 22 1 -0.000002491 -0.000004683 -0.000000464 23 1 -0.000001997 -0.000002092 0.000002554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137640 RMS 0.000027168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058454 RMS 0.000011440 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 27 28 29 31 32 35 36 37 39 40 41 43 44 45 46 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 --- -0.04084 0.00151 0.00388 0.00730 0.00829 Eigenvalues --- 0.00971 0.01079 0.01266 0.01425 0.01756 Eigenvalues --- 0.02043 0.02231 0.02458 0.02614 0.03035 Eigenvalues --- 0.03345 0.03478 0.03518 0.03816 0.04066 Eigenvalues --- 0.04185 0.04408 0.04617 0.04826 0.04944 Eigenvalues --- 0.05587 0.07420 0.07907 0.07971 0.08521 Eigenvalues --- 0.09969 0.10317 0.11253 0.11498 0.12111 Eigenvalues --- 0.13398 0.14272 0.15748 0.16512 0.25871 Eigenvalues --- 0.26920 0.32821 0.33247 0.35821 0.35990 Eigenvalues --- 0.37910 0.39200 0.39969 0.40140 0.40491 Eigenvalues --- 0.40834 0.40952 0.41612 0.42033 0.44232 Eigenvalues --- 0.46068 0.47215 0.48162 0.54429 0.65158 Eigenvalues --- 0.72505 1.19670 1.20775 Eigenvectors required to have negative eigenvalues: R8 R16 D78 D79 D58 1 -0.50578 -0.39409 0.17922 0.17325 -0.16680 D85 D50 D17 D7 D54 1 -0.16674 -0.16655 -0.15954 0.15782 -0.15189 RFO step: Lambda0=2.570071471D-08 Lambda=-2.09158842D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039351 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64032 -0.00001 0.00000 0.00007 0.00007 2.64039 R2 2.63259 0.00001 0.00000 -0.00006 -0.00006 2.63254 R3 6.38532 -0.00005 0.00000 -0.00119 -0.00119 6.38413 R4 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R5 2.63261 -0.00002 0.00000 -0.00009 -0.00009 2.63253 R6 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R7 2.81674 0.00001 0.00000 0.00000 0.00000 2.81674 R8 4.08606 -0.00006 0.00000 0.00016 0.00016 4.08622 R9 2.08315 0.00000 0.00000 0.00001 0.00001 2.08316 R10 2.87807 -0.00001 0.00000 -0.00007 -0.00007 2.87800 R11 2.12107 0.00000 0.00000 0.00003 0.00003 2.12110 R12 2.12803 0.00000 0.00000 -0.00001 -0.00001 2.12803 R13 2.81675 0.00001 0.00000 -0.00006 -0.00006 2.81669 R14 2.12103 0.00000 0.00000 0.00001 0.00001 2.12104 R15 2.12807 0.00000 0.00000 0.00000 0.00000 2.12807 R16 4.08642 -0.00003 0.00000 -0.00014 -0.00014 4.08628 R17 4.53465 -0.00001 0.00000 -0.00040 -0.00040 4.53426 R18 2.08315 0.00000 0.00000 0.00001 0.00001 2.08316 R19 2.66253 0.00001 0.00000 0.00001 0.00001 2.66254 R20 2.66257 0.00001 0.00000 0.00000 0.00000 2.66257 R21 2.66161 0.00005 0.00000 0.00006 0.00006 2.66168 R22 2.81429 0.00000 0.00000 -0.00002 -0.00002 2.81427 R23 2.06533 0.00002 0.00000 0.00000 0.00000 2.06533 R24 2.81413 0.00002 0.00000 0.00004 0.00004 2.81417 R25 2.06545 0.00000 0.00000 -0.00006 -0.00006 2.06539 R26 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R27 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06312 0.00000 0.00000 0.00001 0.00001 2.06313 A2 1.76421 0.00000 0.00000 -0.00005 -0.00005 1.76416 A3 2.10018 0.00000 0.00000 -0.00002 -0.00002 2.10016 A4 2.10722 0.00000 0.00000 0.00002 0.00002 2.10724 A5 2.11154 -0.00001 0.00000 -0.00014 -0.00014 2.11140 A6 2.06331 0.00000 0.00000 0.00002 0.00002 2.06332 A7 2.10015 0.00000 0.00000 -0.00002 -0.00002 2.10012 A8 2.10712 0.00000 0.00000 -0.00001 -0.00001 2.10711 A9 2.09294 0.00000 0.00000 0.00025 0.00025 2.09320 A10 1.68941 -0.00002 0.00000 -0.00043 -0.00043 1.68898 A11 2.09390 0.00000 0.00000 -0.00004 -0.00004 2.09386 A12 1.65464 0.00003 0.00000 -0.00004 -0.00004 1.65460 A13 2.02916 0.00000 0.00000 -0.00012 -0.00012 2.02904 A14 1.71084 0.00000 0.00000 0.00025 0.00025 1.71109 A15 1.98191 0.00000 0.00000 0.00009 0.00009 1.98200 A16 1.92131 0.00000 0.00000 -0.00012 -0.00012 1.92119 A17 1.87553 0.00000 0.00000 0.00009 0.00009 1.87562 A18 1.91892 0.00000 0.00000 -0.00005 -0.00005 1.91888 A19 1.90373 0.00000 0.00000 0.00003 0.00003 1.90376 A20 1.85774 0.00000 0.00000 -0.00005 -0.00005 1.85769 A21 1.98194 -0.00001 0.00000 -0.00002 -0.00002 1.98192 A22 1.91903 -0.00001 0.00000 -0.00009 -0.00009 1.91894 A23 1.90360 0.00001 0.00000 0.00013 0.00013 1.90372 A24 1.92142 0.00001 0.00000 0.00005 0.00005 1.92146 A25 1.87536 0.00000 0.00000 -0.00003 -0.00003 1.87533 A26 1.85779 0.00000 0.00000 -0.00003 -0.00003 1.85776 A27 2.09261 0.00000 0.00000 0.00011 0.00010 2.09271 A28 1.68996 -0.00003 0.00000 -0.00053 -0.00053 1.68944 A29 2.09395 0.00000 0.00000 -0.00004 -0.00004 2.09391 A30 1.65481 0.00002 0.00000 0.00026 0.00026 1.65507 A31 1.44776 0.00002 0.00000 0.00018 0.00018 1.44794 A32 2.02919 0.00000 0.00000 0.00000 0.00000 2.02919 A33 1.71077 0.00000 0.00000 0.00011 0.00011 1.71088 A34 1.42439 0.00000 0.00000 0.00016 0.00016 1.42455 A35 1.88432 0.00001 0.00000 0.00001 0.00001 1.88433 A36 1.87770 0.00000 0.00000 -0.00030 -0.00030 1.87740 A37 1.74605 0.00000 0.00000 0.00021 0.00021 1.74626 A38 1.54716 -0.00001 0.00000 -0.00022 -0.00022 1.54695 A39 1.86740 0.00000 0.00000 0.00001 0.00001 1.86742 A40 2.20150 0.00000 0.00000 0.00012 0.00012 2.20162 A41 2.10310 0.00000 0.00000 0.00004 0.00004 2.10314 A42 1.87741 0.00000 0.00000 0.00030 0.00030 1.87771 A43 1.74497 0.00001 0.00000 -0.00004 -0.00004 1.74493 A44 1.86757 -0.00001 0.00000 -0.00003 -0.00003 1.86754 A45 2.20178 0.00000 0.00000 -0.00012 -0.00012 2.20166 A46 2.10340 0.00001 0.00000 0.00010 0.00010 2.10349 A47 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A48 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A49 2.35201 0.00000 0.00000 0.00000 0.00000 2.35201 A50 1.90269 0.00000 0.00000 0.00001 0.00001 1.90270 A51 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A52 2.35205 0.00000 0.00000 0.00000 0.00000 2.35206 A53 1.44776 -0.00001 0.00000 0.00027 0.00027 1.44803 A54 5.07209 0.00003 0.00000 0.00036 0.00036 5.07244 D1 0.00018 0.00000 0.00000 0.00011 0.00011 0.00029 D2 2.97302 0.00001 0.00000 0.00001 0.00001 2.97303 D3 -0.59438 -0.00002 0.00000 -0.00024 -0.00024 -0.59462 D4 2.37846 -0.00001 0.00000 -0.00033 -0.00033 2.37813 D5 -2.97236 -0.00001 0.00000 0.00004 0.00004 -2.97231 D6 0.00048 0.00000 0.00000 -0.00006 -0.00006 0.00043 D7 0.58875 -0.00001 0.00000 -0.00026 -0.00026 0.58850 D8 -1.14915 -0.00002 0.00000 -0.00027 -0.00027 -1.14942 D9 -2.95332 0.00000 0.00000 -0.00007 -0.00007 -2.95339 D10 -2.72260 0.00000 0.00000 -0.00020 -0.00020 -2.72280 D11 1.82267 -0.00001 0.00000 -0.00021 -0.00021 1.82247 D12 0.01850 0.00001 0.00000 0.00000 0.00000 0.01850 D13 -0.00097 0.00000 0.00000 -0.00022 -0.00022 -0.00119 D14 -1.87225 0.00000 0.00000 -0.00017 -0.00017 -1.87242 D15 2.18520 0.00000 0.00000 -0.00037 -0.00037 2.18483 D16 0.31391 0.00000 0.00000 -0.00031 -0.00031 0.31360 D17 -0.58818 0.00000 0.00000 0.00058 0.00058 -0.58760 D18 1.14926 0.00002 0.00000 0.00033 0.00033 1.14960 D19 2.95317 0.00001 0.00000 0.00036 0.00036 2.95353 D20 2.72287 -0.00001 0.00000 0.00068 0.00068 2.72355 D21 -1.82287 0.00002 0.00000 0.00043 0.00043 -1.82244 D22 -0.01897 0.00000 0.00000 0.00046 0.00046 -0.01851 D23 0.56158 0.00000 0.00000 -0.00107 -0.00107 0.56051 D24 2.72150 0.00000 0.00000 -0.00116 -0.00116 2.72034 D25 -1.54541 0.00000 0.00000 -0.00122 -0.00122 -1.54663 D26 -1.19567 0.00001 0.00000 -0.00059 -0.00059 -1.19626 D27 0.96425 0.00001 0.00000 -0.00068 -0.00068 0.96357 D28 2.98053 0.00001 0.00000 -0.00075 -0.00075 2.97978 D29 -2.96544 -0.00001 0.00000 -0.00083 -0.00083 -2.96628 D30 -0.80552 -0.00001 0.00000 -0.00092 -0.00092 -0.80645 D31 1.21075 -0.00001 0.00000 -0.00099 -0.00099 1.20976 D32 -1.00475 -0.00001 0.00000 -0.00033 -0.00033 -1.00508 D33 0.94235 -0.00001 0.00000 -0.00033 -0.00033 0.94203 D34 3.04993 -0.00001 0.00000 -0.00031 -0.00031 3.04962 D35 1.10595 -0.00001 0.00000 -0.00015 -0.00015 1.10580 D36 3.05306 -0.00001 0.00000 -0.00015 -0.00015 3.05291 D37 -1.12255 -0.00001 0.00000 -0.00013 -0.00013 -1.12268 D38 -3.12813 0.00000 0.00000 -0.00024 -0.00024 -3.12837 D39 -1.18102 0.00000 0.00000 -0.00024 -0.00024 -1.18126 D40 0.92656 0.00000 0.00000 -0.00022 -0.00022 0.92633 D41 0.00163 0.00000 0.00000 0.00087 0.00087 0.00251 D42 2.16309 0.00000 0.00000 0.00085 0.00085 2.16394 D43 -2.08911 0.00000 0.00000 0.00084 0.00084 -2.08827 D44 -2.15958 0.00000 0.00000 0.00100 0.00100 -2.15858 D45 0.00188 0.00000 0.00000 0.00098 0.00098 0.00285 D46 2.03286 0.00000 0.00000 0.00097 0.00097 2.03383 D47 2.09267 0.00000 0.00000 0.00107 0.00107 2.09374 D48 -2.02906 0.00000 0.00000 0.00104 0.00104 -2.02801 D49 0.00192 0.00000 0.00000 0.00103 0.00103 0.00296 D50 -0.56413 0.00001 0.00000 -0.00028 -0.00028 -0.56441 D51 1.19379 -0.00001 0.00000 -0.00072 -0.00072 1.19308 D52 1.61966 -0.00001 0.00000 -0.00073 -0.00073 1.61893 D53 2.96358 0.00000 0.00000 -0.00046 -0.00046 2.96313 D54 -2.72429 0.00002 0.00000 -0.00018 -0.00018 -2.72448 D55 -0.96637 -0.00001 0.00000 -0.00062 -0.00062 -0.96699 D56 -0.54050 -0.00001 0.00000 -0.00063 -0.00063 -0.54113 D57 0.80342 0.00001 0.00000 -0.00036 -0.00036 0.80306 D58 1.54259 0.00002 0.00000 -0.00016 -0.00016 1.54243 D59 -2.98267 0.00000 0.00000 -0.00060 -0.00060 -2.98327 D60 -2.55680 0.00000 0.00000 -0.00061 -0.00061 -2.55741 D61 -1.21288 0.00001 0.00000 -0.00033 -0.00033 -1.21321 D62 1.00244 0.00001 0.00000 0.00007 0.00007 1.00251 D63 -0.94431 0.00002 0.00000 0.00003 0.00003 -0.94428 D64 -1.10805 0.00001 0.00000 0.00000 0.00000 -1.10804 D65 -3.05480 0.00001 0.00000 -0.00004 -0.00004 -3.05484 D66 3.12598 0.00000 0.00000 -0.00007 -0.00007 3.12591 D67 1.17923 0.00001 0.00000 -0.00011 -0.00011 1.17911 D68 -0.00946 0.00000 0.00000 0.00012 0.00012 -0.00934 D69 3.12388 0.00001 0.00000 0.00023 0.00023 3.12411 D70 0.00952 0.00000 0.00000 -0.00006 -0.00006 0.00946 D71 -3.12416 0.00000 0.00000 0.00003 0.00003 -3.12413 D72 0.00137 0.00000 0.00000 0.00014 0.00014 0.00151 D73 1.86315 0.00000 0.00000 0.00021 0.00021 1.86336 D74 -1.77118 -0.00001 0.00000 0.00013 0.00013 -1.77106 D75 -1.86168 0.00000 0.00000 0.00003 0.00003 -1.86165 D76 0.00010 0.00000 0.00000 0.00010 0.00010 0.00020 D77 2.64895 -0.00001 0.00000 0.00002 0.00002 2.64896 D78 1.77425 -0.00001 0.00000 -0.00033 -0.00033 1.77392 D79 -2.64715 -0.00001 0.00000 -0.00026 -0.00026 -2.64741 D80 0.00170 -0.00002 0.00000 -0.00034 -0.00034 0.00136 D81 -1.94937 0.00000 0.00000 0.00010 0.00010 -1.94927 D82 1.20265 -0.00001 0.00000 -0.00004 -0.00004 1.20261 D83 0.00575 0.00000 0.00000 -0.00014 -0.00014 0.00561 D84 -3.12541 -0.00001 0.00000 -0.00028 -0.00028 -3.12570 D85 2.68650 0.00001 0.00000 0.00023 0.00023 2.68672 D86 -0.44467 0.00000 0.00000 0.00008 0.00008 -0.44458 D87 1.94851 0.00000 0.00000 0.00028 0.00028 1.94878 D88 -1.20308 -0.00001 0.00000 0.00016 0.00016 -1.20292 D89 -0.00592 0.00000 0.00000 -0.00003 -0.00003 -0.00595 D90 3.12568 0.00000 0.00000 -0.00014 -0.00014 3.12554 D91 -2.68816 0.00001 0.00000 0.00012 0.00012 -2.68804 D92 0.44344 0.00001 0.00000 0.00001 0.00001 0.44345 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001631 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-9.173070D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,15) 3.379 -DE/DX = 0.0 ! ! R4 R(1,22) 1.1006 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R6 R(2,21) 1.1006 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4906 -DE/DX = 0.0 ! ! R8 R(3,8) 2.1623 -DE/DX = -0.0001 ! ! R9 R(3,20) 1.1024 -DE/DX = 0.0 ! ! R10 R(4,5) 1.523 -DE/DX = 0.0 ! ! R11 R(4,16) 1.1224 -DE/DX = 0.0 ! ! R12 R(4,17) 1.1261 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4906 -DE/DX = 0.0 ! ! R14 R(5,18) 1.1224 -DE/DX = 0.0 ! ! R15 R(5,19) 1.1261 -DE/DX = 0.0 ! ! R16 R(6,9) 2.1624 -DE/DX = 0.0 ! ! R17 R(6,15) 2.3996 -DE/DX = 0.0 ! ! R18 R(6,23) 1.1024 -DE/DX = 0.0 ! ! R19 R(7,10) 1.409 -DE/DX = 0.0 ! ! R20 R(7,12) 1.409 -DE/DX = 0.0 ! ! R21 R(8,9) 1.4085 -DE/DX = 0.0001 ! ! R22 R(8,10) 1.4893 -DE/DX = 0.0 ! ! R23 R(8,14) 1.0929 -DE/DX = 0.0 ! ! R24 R(9,12) 1.4892 -DE/DX = 0.0 ! ! R25 R(9,15) 1.093 -DE/DX = 0.0 ! ! R26 R(10,11) 1.2206 -DE/DX = 0.0 ! ! R27 R(12,13) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2081 -DE/DX = 0.0 ! ! A2 A(2,1,15) 101.0817 -DE/DX = 0.0 ! ! A3 A(2,1,22) 120.3315 -DE/DX = 0.0 ! ! A4 A(6,1,22) 120.7348 -DE/DX = 0.0 ! ! A5 A(15,1,22) 120.9823 -DE/DX = 0.0 ! ! A6 A(1,2,3) 118.2187 -DE/DX = 0.0 ! ! A7 A(1,2,21) 120.3295 -DE/DX = 0.0 ! ! A8 A(3,2,21) 120.729 -DE/DX = 0.0 ! ! A9 A(2,3,4) 119.9168 -DE/DX = 0.0 ! ! A10 A(2,3,8) 96.7963 -DE/DX = 0.0 ! ! A11 A(2,3,20) 119.9718 -DE/DX = 0.0 ! ! A12 A(4,3,8) 94.8038 -DE/DX = 0.0 ! ! A13 A(4,3,20) 116.2624 -DE/DX = 0.0 ! ! A14 A(8,3,20) 98.024 -DE/DX = 0.0 ! ! A15 A(3,4,5) 113.5553 -DE/DX = 0.0 ! ! A16 A(3,4,16) 110.0828 -DE/DX = 0.0 ! ! A17 A(3,4,17) 107.4598 -DE/DX = 0.0 ! ! A18 A(5,4,16) 109.9463 -DE/DX = 0.0 ! ! A19 A(5,4,17) 109.0758 -DE/DX = 0.0 ! ! A20 A(16,4,17) 106.4406 -DE/DX = 0.0 ! ! A21 A(4,5,6) 113.5569 -DE/DX = 0.0 ! ! A22 A(4,5,18) 109.9522 -DE/DX = 0.0 ! ! A23 A(4,5,19) 109.0681 -DE/DX = 0.0 ! ! A24 A(6,5,18) 110.0891 -DE/DX = 0.0 ! ! A25 A(6,5,19) 107.4502 -DE/DX = 0.0 ! ! A26 A(18,5,19) 106.4437 -DE/DX = 0.0 ! ! A27 A(1,6,5) 119.8977 -DE/DX = 0.0 ! ! A28 A(1,6,9) 96.8277 -DE/DX = 0.0 ! ! A29 A(1,6,23) 119.9745 -DE/DX = 0.0 ! ! A30 A(5,6,9) 94.8138 -DE/DX = 0.0 ! ! A31 A(5,6,15) 82.9508 -DE/DX = 0.0 ! ! A32 A(5,6,23) 116.264 -DE/DX = 0.0 ! ! A33 A(9,6,23) 98.0197 -DE/DX = 0.0 ! ! A34 A(15,6,23) 81.6117 -DE/DX = 0.0 ! ! A35 A(10,7,12) 107.9638 -DE/DX = 0.0 ! ! A36 A(3,8,9) 107.5843 -DE/DX = 0.0 ! ! A37 A(3,8,10) 100.0413 -DE/DX = 0.0 ! ! A38 A(3,8,14) 88.6458 -DE/DX = 0.0 ! ! A39 A(9,8,10) 106.9943 -DE/DX = 0.0 ! ! A40 A(9,8,14) 126.1368 -DE/DX = 0.0 ! ! A41 A(10,8,14) 120.4989 -DE/DX = 0.0 ! ! A42 A(6,9,8) 107.5679 -DE/DX = 0.0 ! ! A43 A(6,9,12) 99.9793 -DE/DX = 0.0 ! ! A44 A(8,9,12) 107.0038 -DE/DX = 0.0 ! ! A45 A(8,9,15) 126.1527 -DE/DX = 0.0 ! ! A46 A(12,9,15) 120.5157 -DE/DX = 0.0 ! ! A47 A(7,10,8) 109.0188 -DE/DX = 0.0 ! ! A48 A(7,10,11) 116.2186 -DE/DX = 0.0 ! ! A49 A(8,10,11) 134.7603 -DE/DX = 0.0 ! ! A50 A(7,12,9) 109.0163 -DE/DX = 0.0 ! ! A51 A(7,12,13) 116.2188 -DE/DX = 0.0 ! ! A52 A(9,12,13) 134.7627 -DE/DX = 0.0 ! ! A53 L(1,15,9,3,-1) 82.9504 -DE/DX = 0.0 ! ! A54 L(1,15,9,3,-2) 290.6091 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0103 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) 170.3415 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -34.0555 -DE/DX = 0.0 ! ! D4 D(15,1,2,21) 136.2758 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) -170.3035 -DE/DX = 0.0 ! ! D6 D(22,1,2,21) 0.0278 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 33.7332 -DE/DX = 0.0 ! ! D8 D(2,1,6,9) -65.8416 -DE/DX = 0.0 ! ! D9 D(2,1,6,23) -169.213 -DE/DX = 0.0 ! ! D10 D(22,1,6,5) -155.9938 -DE/DX = 0.0 ! ! D11 D(22,1,6,9) 104.4314 -DE/DX = 0.0 ! ! D12 D(22,1,6,23) 1.06 -DE/DX = 0.0 ! ! D13 D(2,1,9,8) -0.0554 -DE/DX = 0.0 ! ! D14 D(2,1,9,12) -107.2722 -DE/DX = 0.0 ! ! D15 D(22,1,9,8) 125.2025 -DE/DX = 0.0 ! ! D16 D(22,1,9,12) 17.9857 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -33.7002 -DE/DX = 0.0 ! ! D18 D(1,2,3,8) 65.848 -DE/DX = 0.0 ! ! D19 D(1,2,3,20) 169.2043 -DE/DX = 0.0 ! ! D20 D(21,2,3,4) 156.0088 -DE/DX = 0.0 ! ! D21 D(21,2,3,8) -104.443 -DE/DX = 0.0 ! ! D22 D(21,2,3,20) -1.0867 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 32.1762 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 155.9304 -DE/DX = 0.0 ! ! D25 D(2,3,4,17) -88.5455 -DE/DX = 0.0 ! ! D26 D(8,3,4,5) -68.5066 -DE/DX = 0.0 ! ! D27 D(8,3,4,16) 55.2477 -DE/DX = 0.0 ! ! D28 D(8,3,4,17) 170.7718 -DE/DX = 0.0 ! ! D29 D(20,3,4,5) -169.9073 -DE/DX = 0.0 ! ! D30 D(20,3,4,16) -46.1531 -DE/DX = 0.0 ! ! D31 D(20,3,4,17) 69.371 -DE/DX = 0.0 ! ! D32 D(2,3,8,9) -57.5682 -DE/DX = 0.0 ! ! D33 D(2,3,8,10) 53.9927 -DE/DX = 0.0 ! ! D34 D(2,3,8,14) 174.7482 -DE/DX = 0.0 ! ! D35 D(4,3,8,9) 63.3663 -DE/DX = 0.0 ! ! D36 D(4,3,8,10) 174.9272 -DE/DX = 0.0 ! ! D37 D(4,3,8,14) -64.3174 -DE/DX = 0.0 ! ! D38 D(20,3,8,9) -179.2285 -DE/DX = 0.0 ! ! D39 D(20,3,8,10) -67.6677 -DE/DX = 0.0 ! ! D40 D(20,3,8,14) 53.0878 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) 0.0937 -DE/DX = 0.0 ! ! D42 D(3,4,5,18) 123.9361 -DE/DX = 0.0 ! ! D43 D(3,4,5,19) -119.6972 -DE/DX = 0.0 ! ! D44 D(16,4,5,6) -123.7349 -DE/DX = 0.0 ! ! D45 D(16,4,5,18) 0.1076 -DE/DX = 0.0 ! ! D46 D(16,4,5,19) 116.4742 -DE/DX = 0.0 ! ! D47 D(17,4,5,6) 119.9011 -DE/DX = 0.0 ! ! D48 D(17,4,5,18) -116.2564 -DE/DX = 0.0 ! ! D49 D(17,4,5,19) 0.1102 -DE/DX = 0.0 ! ! D50 D(4,5,6,1) -32.3224 -DE/DX = 0.0 ! ! D51 D(4,5,6,9) 68.3993 -DE/DX = 0.0 ! ! D52 D(4,5,6,15) 92.7996 -DE/DX = 0.0 ! ! D53 D(4,5,6,23) 169.8008 -DE/DX = 0.0 ! ! D54 D(18,5,6,1) -156.0904 -DE/DX = 0.0 ! ! D55 D(18,5,6,9) -55.3686 -DE/DX = 0.0 ! ! D56 D(18,5,6,15) -30.9683 -DE/DX = 0.0 ! ! D57 D(18,5,6,23) 46.0328 -DE/DX = 0.0 ! ! D58 D(19,5,6,1) 88.3838 -DE/DX = 0.0 ! ! D59 D(19,5,6,9) -170.8944 -DE/DX = 0.0 ! ! D60 D(19,5,6,15) -146.4941 -DE/DX = 0.0 ! ! D61 D(19,5,6,23) -69.493 -DE/DX = 0.0 ! ! D62 D(1,6,9,8) 57.4356 -DE/DX = 0.0 ! ! D63 D(1,6,9,12) -54.105 -DE/DX = 0.0 ! ! D64 D(5,6,9,8) -63.4865 -DE/DX = 0.0 ! ! D65 D(5,6,9,12) -175.0272 -DE/DX = 0.0 ! ! D66 D(23,6,9,8) 179.1053 -DE/DX = 0.0 ! ! D67 D(23,6,9,12) 67.5647 -DE/DX = 0.0 ! ! D68 D(12,7,10,8) -0.5419 -DE/DX = 0.0 ! ! D69 D(12,7,10,11) 178.9852 -DE/DX = 0.0 ! ! D70 D(10,7,12,9) 0.5455 -DE/DX = 0.0 ! ! D71 D(10,7,12,13) -179.0014 -DE/DX = 0.0 ! ! D72 D(3,8,9,6) 0.0786 -DE/DX = 0.0 ! ! D73 D(3,8,9,12) 106.7509 -DE/DX = 0.0 ! ! D74 D(3,8,9,15) -101.4814 -DE/DX = 0.0 ! ! D75 D(10,8,9,6) -106.6665 -DE/DX = 0.0 ! ! D76 D(10,8,9,12) 0.0058 -DE/DX = 0.0 ! ! D77 D(10,8,9,15) 151.7736 -DE/DX = 0.0 ! ! D78 D(14,8,9,6) 101.6572 -DE/DX = 0.0 ! ! D79 D(14,8,9,12) -151.6704 -DE/DX = 0.0 ! ! D80 D(14,8,9,15) 0.0973 -DE/DX = 0.0 ! ! D81 D(3,8,10,7) -111.6908 -DE/DX = 0.0 ! ! D82 D(3,8,10,11) 68.9067 -DE/DX = 0.0 ! ! D83 D(9,8,10,7) 0.3294 -DE/DX = 0.0 ! ! D84 D(9,8,10,11) -179.0731 -DE/DX = 0.0 ! ! D85 D(14,8,10,7) 153.925 -DE/DX = 0.0 ! ! D86 D(14,8,10,11) -25.4774 -DE/DX = 0.0 ! ! D87 D(6,9,12,7) 111.6412 -DE/DX = 0.0 ! ! D88 D(6,9,12,13) -68.9314 -DE/DX = 0.0 ! ! D89 D(8,9,12,7) -0.3392 -DE/DX = 0.0 ! ! D90 D(8,9,12,13) 179.0882 -DE/DX = 0.0 ! ! D91 D(15,9,12,7) -154.02 -DE/DX = 0.0 ! ! D92 D(15,9,12,13) 25.4074 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341636 -0.958765 1.051860 2 6 0 -0.216964 -0.514549 -0.266959 3 6 0 -1.243644 0.261339 -0.800541 4 6 0 -2.654010 0.015076 -0.385842 5 6 0 -2.789921 -0.470401 1.051307 6 6 0 -1.486048 -0.601794 1.761535 7 8 0 1.191444 1.952948 1.440060 8 6 0 -0.970514 1.972032 0.493391 9 6 0 -1.097705 1.524607 1.822831 10 6 0 0.475278 2.244278 0.262190 11 8 0 1.132557 2.654055 -0.681130 12 6 0 0.269284 1.520363 2.413559 13 8 0 0.731403 1.243829 3.508897 14 1 0 -1.733583 2.498812 -0.085150 15 1 0 -1.977619 1.640457 2.460763 16 1 0 -3.267558 0.942856 -0.536234 17 1 0 -3.078947 -0.763905 -1.079193 18 1 0 -3.473332 0.212077 1.623109 19 1 0 -3.278720 -1.484913 1.052249 20 1 0 -1.101548 0.774311 -1.765867 21 1 0 0.733867 -0.637849 -0.807422 22 1 0 0.510126 -1.435063 1.560798 23 1 0 -1.538241 -0.779986 2.848139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397196 0.000000 3 C 2.394506 1.393119 0.000000 4 C 2.891787 2.496764 1.490555 0.000000 5 C 2.496518 2.891347 2.521063 1.523010 0.000000 6 C 1.393107 2.394363 2.714404 2.521089 1.490561 7 O 3.313473 3.314524 3.716381 4.677263 4.677074 8 C 3.049089 2.707222 2.162251 2.727066 3.096287 9 C 2.707983 3.049768 2.915343 3.094997 2.727435 10 C 3.398590 2.893151 2.831279 3.896374 4.318995 11 O 4.269539 3.468831 3.374267 4.624878 5.305601 12 C 2.893704 3.400365 3.768890 4.318355 3.895845 13 O 3.469850 4.271813 4.841214 5.304701 4.623641 14 H 3.896812 3.378392 2.399607 2.665811 3.350166 15 H 3.378965 3.896720 3.616184 3.347018 2.664980 16 H 3.833957 3.391557 2.151872 1.122423 2.178467 17 H 3.474512 2.985440 2.120639 1.126107 2.169957 18 H 3.391860 3.834615 3.293632 2.178527 1.122401 19 H 2.983839 3.472214 3.259411 2.169870 1.126126 20 H 3.394201 2.165726 1.102355 2.211571 3.512319 21 H 2.171779 1.100628 2.172357 3.475882 3.987480 22 H 1.100625 2.171797 3.395498 3.987991 3.475696 23 H 2.165744 3.394123 3.805786 3.512222 2.211595 6 7 8 9 10 6 C 0.000000 7 O 3.714703 0.000000 8 C 2.915226 2.360214 0.000000 9 C 2.162441 2.360126 1.408466 0.000000 10 C 3.767621 1.408952 1.489257 2.329764 0.000000 11 O 4.839861 2.234830 2.503510 3.538296 1.220567 12 C 2.830174 1.408974 2.329839 1.489174 2.279227 13 O 3.372935 2.234854 3.538372 2.503456 3.406994 14 H 3.617358 3.343653 1.092923 2.234682 2.250444 15 H 2.399636 3.344017 2.234895 1.092990 3.348885 16 H 3.292334 4.980836 2.719512 3.257589 4.042277 17 H 3.260880 5.653686 3.795242 4.193369 4.845718 18 H 2.151940 4.982397 3.261564 2.721439 4.644724 19 H 2.120532 5.652579 4.194115 3.795765 5.350099 20 H 3.805794 4.113997 2.560460 3.666294 2.959763 21 H 3.395418 3.460171 3.377648 3.866407 3.085060 22 H 2.172405 3.457947 3.865223 3.378377 3.901942 23 H 1.102355 4.111301 3.666163 2.560562 4.459548 11 12 13 14 15 11 O 0.000000 12 C 3.406992 0.000000 13 O 4.439143 1.220570 0.000000 14 H 2.931561 3.348490 4.535230 0.000000 15 H 4.535645 2.250606 2.931672 2.697777 0.000000 16 H 4.723369 4.641557 5.696083 2.231044 3.336552 17 H 5.438535 5.350500 6.292879 3.666531 4.418729 18 H 5.699736 4.042722 4.722341 3.342758 2.231388 19 H 6.292458 4.844913 5.437116 4.421673 3.666703 20 H 3.114694 4.461320 5.603864 2.489615 4.402512 21 H 3.318363 3.904925 4.708644 4.055691 4.819115 22 H 4.704737 3.085410 3.319716 4.818584 4.056801 23 H 5.601923 2.957637 3.111866 4.403732 2.490312 16 17 18 19 20 16 H 0.000000 17 H 1.800947 0.000000 18 H 2.288917 2.900088 0.000000 19 H 2.901287 2.258940 1.800980 0.000000 20 H 2.496399 2.597640 4.174520 4.217339 0.000000 21 H 4.310867 3.824566 4.932583 4.502971 2.506304 22 H 4.931829 4.505713 4.311019 3.823147 4.306451 23 H 4.172853 4.218764 2.495890 2.598347 4.888312 21 22 23 21 H 0.000000 22 H 2.508800 0.000000 23 H 4.306484 2.506428 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 -0.846804 0.697214 1.437232 2 6 0 -0.847755 -0.699981 1.436020 3 6 0 -1.304019 -1.357402 0.295668 4 6 0 -2.401141 -0.760371 -0.517740 5 6 0 -2.400983 0.762637 -0.515420 6 6 0 -1.302417 1.357001 0.298002 7 8 0 2.154700 0.000122 0.218979 8 6 0 0.277505 -0.704242 -1.026260 9 6 0 0.277541 0.704224 -1.026296 10 6 0 1.466996 -1.139528 -0.242983 11 8 0 1.949609 -2.219453 0.058068 12 6 0 1.467008 1.139699 -0.243245 13 8 0 1.949470 2.219690 0.057821 14 1 0 -0.141133 -1.348764 -1.803316 15 1 0 -0.142323 1.349013 -1.802562 16 1 0 -2.350489 -1.141672 -1.572196 17 1 0 -3.376360 -1.128952 -0.092049 18 1 0 -2.352234 1.147241 -1.568741 19 1 0 -3.375366 1.129981 -0.086705 20 1 0 -1.154170 -2.444359 0.189574 21 1 0 -0.352246 -1.256808 2.245833 22 1 0 -0.350157 1.251991 2.247750 23 1 0 -1.151333 2.443950 0.193601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575608 0.8580719 0.6510119 ********************************************************************** 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 -- -1.55275 -1.45886 -1.44115 -1.36647 -1.22989 Alpha occ. eigenvalues -- -1.19318 -1.18299 -0.97000 -0.89291 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81050 -0.68082 -0.66067 -0.64853 Alpha occ. eigenvalues -- -0.64367 -0.62923 -0.60027 -0.58563 -0.57160 Alpha occ. eigenvalues -- -0.55238 -0.54617 -0.54053 -0.52974 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47290 -0.45831 -0.45296 -0.44565 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36848 -0.34504 Alpha virt. eigenvalues -- -0.03572 -0.02014 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10659 0.11414 0.11630 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14323 0.14626 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17500 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150308 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150248 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083434 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140023 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140030 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083564 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.258666 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206782 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206907 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.678923 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.265244 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678880 13 O 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.265273 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826763 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826722 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.909910 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900641 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909885 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900657 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861283 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847311 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.847290 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861255 Mulliken atomic charges: 1 1 C -0.150308 2 C -0.150248 3 C -0.083434 4 C -0.140023 5 C -0.140030 6 C -0.083564 7 O -0.258666 8 C -0.206782 9 C -0.206907 10 C 0.321077 11 O -0.265244 12 C 0.321120 13 O -0.265273 14 H 0.173237 15 H 0.173278 16 H 0.090090 17 H 0.099359 18 H 0.090115 19 H 0.099343 20 H 0.138717 21 H 0.152689 22 H 0.152710 23 H 0.138745 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002401 2 C 0.002441 3 C 0.055283 4 C 0.049426 5 C 0.049428 6 C 0.055181 7 O -0.258666 8 C -0.033545 9 C -0.033629 10 C 0.321077 11 O -0.265244 12 C 0.321120 13 O -0.265273 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8557 Y= -0.0011 Z= -1.9279 Tot= 6.1649 N-N= 4.686153713127D+02 E-N=-8.394344391117D+02 KE=-4.711689248624D+01 1|1|UNPC-CHWS-276|FTS|RAM1|ZDO|C10H10O3|LKB110|05-Feb-2013|0||# opt=(c alcfc,ts,noeigen) freq am1 geom=connectivity||TS1_opt_SE_AM1_Berny||0, 1|C,-0.3416355577,-0.9587645793,1.0518601509|C,-0.2169638783,-0.514548 5928,-0.2669594357|C,-1.2436439046,0.2613385141,-0.8005406283|C,-2.654 0104773,0.0150759055,-0.3858421885|C,-2.7899212083,-0.4704011831,1.051 3074413|C,-1.4860484647,-0.6017943575,1.7615347705|O,1.191444112,1.952 9481615,1.440060275|C,-0.9705139183,1.9720316253,0.4933914349|C,-1.097 7050608,1.5246071235,1.8228308335|C,0.4752777933,2.2442783907,0.262189 7453|O,1.1325572298,2.6540545128,-0.6811300756|C,0.2692844978,1.520363 3375,2.4135589071|O,0.7314031509,1.2438286129,3.5088971084|H,-1.733582 5923,2.4988121527,-0.085149802|H,-1.977619433,1.6404567363,2.460763219 1|H,-3.2675582527,0.9428556497,-0.5362337861|H,-3.0789471451,-0.763904 5318,-1.0791928835|H,-3.4733319661,0.2120767304,1.6231086767|H,-3.2787 196627,-1.4849133092,1.0522493917|H,-1.1015479163,0.7743105311,-1.7658 66767|H,0.7338670908,-0.6378489506,-0.8074221527|H,0.5101256394,-1.435 0634196,1.5607981062|H,-1.538240986,-0.7799858601,2.8481393186||Versio n=EM64W-G09RevC.01|State=1-A|HF=-0.0515045|RMSD=8.694e-009|RMSF=2.717e -005|Dipole=-2.2304228,-0.8178461,-0.4891384|PG=C01 [X(C10H10O3)]||@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 18:42:58 2013. 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\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\2nd diels alder\TS1_opt_berny_SE_AM1.chk -------------------- TS1_opt_SE_AM1_Berny -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3416355577,-0.9587645793,1.0518601509 C,0,-0.2169638783,-0.5145485928,-0.2669594357 C,0,-1.2436439046,0.2613385141,-0.8005406283 C,0,-2.6540104773,0.0150759055,-0.3858421885 C,0,-2.7899212083,-0.4704011831,1.0513074413 C,0,-1.4860484647,-0.6017943575,1.7615347705 O,0,1.191444112,1.9529481615,1.440060275 C,0,-0.9705139183,1.9720316253,0.4933914349 C,0,-1.0977050608,1.5246071235,1.8228308335 C,0,0.4752777933,2.2442783907,0.2621897453 O,0,1.1325572298,2.6540545128,-0.6811300756 C,0,0.2692844978,1.5203633375,2.4135589071 O,0,0.7314031509,1.2438286129,3.5088971084 H,0,-1.7335825923,2.4988121527,-0.085149802 H,0,-1.977619433,1.6404567363,2.4607632191 H,0,-3.2675582527,0.9428556497,-0.5362337861 H,0,-3.0789471451,-0.7639045318,-1.0791928835 H,0,-3.4733319661,0.2120767304,1.6231086767 H,0,-3.2787196627,-1.4849133092,1.0522493917 H,0,-1.1015479163,0.7743105311,-1.765866767 H,0,0.7338670908,-0.6378489506,-0.8074221527 H,0,0.5101256394,-1.4350634196,1.5607981062 H,0,-1.538240986,-0.7799858601,2.8481393186 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,15) 3.379 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.1006 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.1006 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4906 calculate D2E/DX2 analytically ! ! R8 R(3,8) 2.1623 calculate D2E/DX2 analytically ! ! R9 R(3,20) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.523 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.1224 calculate D2E/DX2 analytically ! ! R12 R(4,17) 1.1261 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4906 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.1224 calculate D2E/DX2 analytically ! ! R15 R(5,19) 1.1261 calculate D2E/DX2 analytically ! ! R16 R(6,9) 2.1624 calculate D2E/DX2 analytically ! ! R17 R(6,15) 2.3996 calculate D2E/DX2 analytically ! ! R18 R(6,23) 1.1024 calculate D2E/DX2 analytically ! ! R19 R(7,10) 1.409 calculate D2E/DX2 analytically ! ! R20 R(7,12) 1.409 calculate D2E/DX2 analytically ! ! R21 R(8,9) 1.4085 calculate D2E/DX2 analytically ! ! R22 R(8,10) 1.4893 calculate D2E/DX2 analytically ! ! R23 R(8,14) 1.0929 calculate D2E/DX2 analytically ! ! R24 R(9,12) 1.4892 calculate D2E/DX2 analytically ! ! R25 R(9,15) 1.093 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.2206 calculate D2E/DX2 analytically ! ! R27 R(12,13) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2081 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 101.0817 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 120.3315 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 120.7348 calculate D2E/DX2 analytically ! ! A5 A(15,1,22) 120.9823 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 118.2187 calculate D2E/DX2 analytically ! ! A7 A(1,2,21) 120.3295 calculate D2E/DX2 analytically ! ! A8 A(3,2,21) 120.729 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 119.9168 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 96.7963 calculate D2E/DX2 analytically ! ! A11 A(2,3,20) 119.9718 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 94.8038 calculate D2E/DX2 analytically ! ! A13 A(4,3,20) 116.2624 calculate D2E/DX2 analytically ! ! A14 A(8,3,20) 98.024 calculate D2E/DX2 analytically ! ! A15 A(3,4,5) 113.5553 calculate D2E/DX2 analytically ! ! A16 A(3,4,16) 110.0828 calculate D2E/DX2 analytically ! ! A17 A(3,4,17) 107.4598 calculate D2E/DX2 analytically ! ! A18 A(5,4,16) 109.9463 calculate D2E/DX2 analytically ! ! A19 A(5,4,17) 109.0758 calculate D2E/DX2 analytically ! ! A20 A(16,4,17) 106.4406 calculate D2E/DX2 analytically ! ! A21 A(4,5,6) 113.5569 calculate D2E/DX2 analytically ! ! A22 A(4,5,18) 109.9522 calculate D2E/DX2 analytically ! ! A23 A(4,5,19) 109.0681 calculate D2E/DX2 analytically ! ! A24 A(6,5,18) 110.0891 calculate D2E/DX2 analytically ! ! A25 A(6,5,19) 107.4502 calculate D2E/DX2 analytically ! ! A26 A(18,5,19) 106.4437 calculate D2E/DX2 analytically ! ! A27 A(1,6,5) 119.8977 calculate D2E/DX2 analytically ! ! A28 A(1,6,9) 96.8277 calculate D2E/DX2 analytically ! ! A29 A(1,6,23) 119.9745 calculate D2E/DX2 analytically ! ! A30 A(5,6,9) 94.8138 calculate D2E/DX2 analytically ! ! A31 A(5,6,15) 82.9508 calculate D2E/DX2 analytically ! ! A32 A(5,6,23) 116.264 calculate D2E/DX2 analytically ! ! A33 A(9,6,23) 98.0197 calculate D2E/DX2 analytically ! ! A34 A(15,6,23) 81.6117 calculate D2E/DX2 analytically ! ! A35 A(10,7,12) 107.9638 calculate D2E/DX2 analytically ! ! A36 A(3,8,9) 107.5843 calculate D2E/DX2 analytically ! ! A37 A(3,8,10) 100.0413 calculate D2E/DX2 analytically ! ! A38 A(3,8,14) 88.6458 calculate D2E/DX2 analytically ! ! A39 A(9,8,10) 106.9943 calculate D2E/DX2 analytically ! ! A40 A(9,8,14) 126.1368 calculate D2E/DX2 analytically ! ! A41 A(10,8,14) 120.4989 calculate D2E/DX2 analytically ! ! A42 A(6,9,8) 107.5679 calculate D2E/DX2 analytically ! ! A43 A(6,9,12) 99.9793 calculate D2E/DX2 analytically ! ! A44 A(8,9,12) 107.0038 calculate D2E/DX2 analytically ! ! A45 A(8,9,15) 126.1527 calculate D2E/DX2 analytically ! ! A46 A(12,9,15) 120.5157 calculate D2E/DX2 analytically ! ! A47 A(7,10,8) 109.0188 calculate D2E/DX2 analytically ! ! A48 A(7,10,11) 116.2186 calculate D2E/DX2 analytically ! ! A49 A(8,10,11) 134.7603 calculate D2E/DX2 analytically ! ! A50 A(7,12,9) 109.0163 calculate D2E/DX2 analytically ! ! A51 A(7,12,13) 116.2188 calculate D2E/DX2 analytically ! ! A52 A(9,12,13) 134.7627 calculate D2E/DX2 analytically ! ! A53 L(1,15,9,3,-1) 82.9504 calculate D2E/DX2 analytically ! ! A54 L(1,15,9,3,-2) 290.6091 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0103 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,21) 170.3415 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -34.0555 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,21) 136.2758 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) -170.3035 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,21) 0.0278 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 33.7332 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,9) -65.8416 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,23) -169.213 calculate D2E/DX2 analytically ! ! D10 D(22,1,6,5) -155.9938 calculate D2E/DX2 analytically ! ! D11 D(22,1,6,9) 104.4314 calculate D2E/DX2 analytically ! ! D12 D(22,1,6,23) 1.06 calculate D2E/DX2 analytically ! ! D13 D(2,1,9,8) -0.0554 calculate D2E/DX2 analytically ! ! D14 D(2,1,9,12) -107.2722 calculate D2E/DX2 analytically ! ! D15 D(22,1,9,8) 125.2025 calculate D2E/DX2 analytically ! ! D16 D(22,1,9,12) 17.9857 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -33.7002 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,8) 65.848 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,20) 169.2043 calculate D2E/DX2 analytically ! ! D20 D(21,2,3,4) 156.0088 calculate D2E/DX2 analytically ! ! D21 D(21,2,3,8) -104.443 calculate D2E/DX2 analytically ! ! D22 D(21,2,3,20) -1.0867 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 32.1762 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 155.9304 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,17) -88.5455 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,5) -68.5066 calculate D2E/DX2 analytically ! ! D27 D(8,3,4,16) 55.2477 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,17) 170.7718 calculate D2E/DX2 analytically ! ! D29 D(20,3,4,5) -169.9073 calculate D2E/DX2 analytically ! ! D30 D(20,3,4,16) -46.1531 calculate D2E/DX2 analytically ! ! D31 D(20,3,4,17) 69.371 calculate D2E/DX2 analytically ! ! D32 D(2,3,8,9) -57.5682 calculate D2E/DX2 analytically ! ! D33 D(2,3,8,10) 53.9927 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,14) 174.7482 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,9) 63.3663 calculate D2E/DX2 analytically ! ! D36 D(4,3,8,10) 174.9272 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,14) -64.3174 calculate D2E/DX2 analytically ! ! D38 D(20,3,8,9) -179.2285 calculate D2E/DX2 analytically ! ! D39 D(20,3,8,10) -67.6677 calculate D2E/DX2 analytically ! ! D40 D(20,3,8,14) 53.0878 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) 0.0937 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,18) 123.9361 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,19) -119.6972 calculate D2E/DX2 analytically ! ! D44 D(16,4,5,6) -123.7349 calculate D2E/DX2 analytically ! ! D45 D(16,4,5,18) 0.1076 calculate D2E/DX2 analytically ! ! D46 D(16,4,5,19) 116.4742 calculate D2E/DX2 analytically ! ! D47 D(17,4,5,6) 119.9011 calculate D2E/DX2 analytically ! ! D48 D(17,4,5,18) -116.2564 calculate D2E/DX2 analytically ! ! D49 D(17,4,5,19) 0.1102 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,1) -32.3224 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,9) 68.3993 calculate D2E/DX2 analytically ! ! D52 D(4,5,6,15) 92.7996 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,23) 169.8008 calculate D2E/DX2 analytically ! ! D54 D(18,5,6,1) -156.0904 calculate D2E/DX2 analytically ! ! D55 D(18,5,6,9) -55.3686 calculate D2E/DX2 analytically ! ! D56 D(18,5,6,15) -30.9683 calculate D2E/DX2 analytically ! ! D57 D(18,5,6,23) 46.0328 calculate D2E/DX2 analytically ! ! D58 D(19,5,6,1) 88.3838 calculate D2E/DX2 analytically ! ! D59 D(19,5,6,9) -170.8944 calculate D2E/DX2 analytically ! ! D60 D(19,5,6,15) -146.4941 calculate D2E/DX2 analytically ! ! D61 D(19,5,6,23) -69.493 calculate D2E/DX2 analytically ! ! D62 D(1,6,9,8) 57.4356 calculate D2E/DX2 analytically ! ! D63 D(1,6,9,12) -54.105 calculate D2E/DX2 analytically ! ! D64 D(5,6,9,8) -63.4865 calculate D2E/DX2 analytically ! ! D65 D(5,6,9,12) -175.0272 calculate D2E/DX2 analytically ! ! D66 D(23,6,9,8) 179.1053 calculate D2E/DX2 analytically ! ! D67 D(23,6,9,12) 67.5647 calculate D2E/DX2 analytically ! ! D68 D(12,7,10,8) -0.5419 calculate D2E/DX2 analytically ! ! D69 D(12,7,10,11) 178.9852 calculate D2E/DX2 analytically ! ! D70 D(10,7,12,9) 0.5455 calculate D2E/DX2 analytically ! ! D71 D(10,7,12,13) -179.0014 calculate D2E/DX2 analytically ! ! D72 D(3,8,9,6) 0.0786 calculate D2E/DX2 analytically ! ! D73 D(3,8,9,12) 106.7509 calculate D2E/DX2 analytically ! ! D74 D(3,8,9,15) -101.4814 calculate D2E/DX2 analytically ! ! D75 D(10,8,9,6) -106.6665 calculate D2E/DX2 analytically ! ! D76 D(10,8,9,12) 0.0058 calculate D2E/DX2 analytically ! ! D77 D(10,8,9,15) 151.7736 calculate D2E/DX2 analytically ! ! D78 D(14,8,9,6) 101.6572 calculate D2E/DX2 analytically ! ! D79 D(14,8,9,12) -151.6704 calculate D2E/DX2 analytically ! ! D80 D(14,8,9,15) 0.0973 calculate D2E/DX2 analytically ! ! D81 D(3,8,10,7) -111.6908 calculate D2E/DX2 analytically ! ! D82 D(3,8,10,11) 68.9067 calculate D2E/DX2 analytically ! ! D83 D(9,8,10,7) 0.3294 calculate D2E/DX2 analytically ! ! D84 D(9,8,10,11) -179.0731 calculate D2E/DX2 analytically ! ! D85 D(14,8,10,7) 153.925 calculate D2E/DX2 analytically ! ! D86 D(14,8,10,11) -25.4774 calculate D2E/DX2 analytically ! ! D87 D(6,9,12,7) 111.6412 calculate D2E/DX2 analytically ! ! D88 D(6,9,12,13) -68.9314 calculate D2E/DX2 analytically ! ! D89 D(8,9,12,7) -0.3392 calculate D2E/DX2 analytically ! ! D90 D(8,9,12,13) 179.0882 calculate D2E/DX2 analytically ! ! D91 D(15,9,12,7) -154.02 calculate D2E/DX2 analytically ! ! D92 D(15,9,12,13) 25.4074 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 -0.341636 -0.958765 1.051860 2 6 0 -0.216964 -0.514549 -0.266959 3 6 0 -1.243644 0.261339 -0.800541 4 6 0 -2.654010 0.015076 -0.385842 5 6 0 -2.789921 -0.470401 1.051307 6 6 0 -1.486048 -0.601794 1.761535 7 8 0 1.191444 1.952948 1.440060 8 6 0 -0.970514 1.972032 0.493391 9 6 0 -1.097705 1.524607 1.822831 10 6 0 0.475278 2.244278 0.262190 11 8 0 1.132557 2.654055 -0.681130 12 6 0 0.269284 1.520363 2.413559 13 8 0 0.731403 1.243829 3.508897 14 1 0 -1.733583 2.498812 -0.085150 15 1 0 -1.977619 1.640457 2.460763 16 1 0 -3.267558 0.942856 -0.536234 17 1 0 -3.078947 -0.763905 -1.079193 18 1 0 -3.473332 0.212077 1.623109 19 1 0 -3.278720 -1.484913 1.052249 20 1 0 -1.101548 0.774311 -1.765867 21 1 0 0.733867 -0.637849 -0.807422 22 1 0 0.510126 -1.435063 1.560798 23 1 0 -1.538241 -0.779986 2.848139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397196 0.000000 3 C 2.394506 1.393119 0.000000 4 C 2.891787 2.496764 1.490555 0.000000 5 C 2.496518 2.891347 2.521063 1.523010 0.000000 6 C 1.393107 2.394363 2.714404 2.521089 1.490561 7 O 3.313473 3.314524 3.716381 4.677263 4.677074 8 C 3.049089 2.707222 2.162251 2.727066 3.096287 9 C 2.707983 3.049768 2.915343 3.094997 2.727435 10 C 3.398590 2.893151 2.831279 3.896374 4.318995 11 O 4.269539 3.468831 3.374267 4.624878 5.305601 12 C 2.893704 3.400365 3.768890 4.318355 3.895845 13 O 3.469850 4.271813 4.841214 5.304701 4.623641 14 H 3.896812 3.378392 2.399607 2.665811 3.350166 15 H 3.378965 3.896720 3.616184 3.347018 2.664980 16 H 3.833957 3.391557 2.151872 1.122423 2.178467 17 H 3.474512 2.985440 2.120639 1.126107 2.169957 18 H 3.391860 3.834615 3.293632 2.178527 1.122401 19 H 2.983839 3.472214 3.259411 2.169870 1.126126 20 H 3.394201 2.165726 1.102355 2.211571 3.512319 21 H 2.171779 1.100628 2.172357 3.475882 3.987480 22 H 1.100625 2.171797 3.395498 3.987991 3.475696 23 H 2.165744 3.394123 3.805786 3.512222 2.211595 6 7 8 9 10 6 C 0.000000 7 O 3.714703 0.000000 8 C 2.915226 2.360214 0.000000 9 C 2.162441 2.360126 1.408466 0.000000 10 C 3.767621 1.408952 1.489257 2.329764 0.000000 11 O 4.839861 2.234830 2.503510 3.538296 1.220567 12 C 2.830174 1.408974 2.329839 1.489174 2.279227 13 O 3.372935 2.234854 3.538372 2.503456 3.406994 14 H 3.617358 3.343653 1.092923 2.234682 2.250444 15 H 2.399636 3.344017 2.234895 1.092990 3.348885 16 H 3.292334 4.980836 2.719512 3.257589 4.042277 17 H 3.260880 5.653686 3.795242 4.193369 4.845718 18 H 2.151940 4.982397 3.261564 2.721439 4.644724 19 H 2.120532 5.652579 4.194115 3.795765 5.350099 20 H 3.805794 4.113997 2.560460 3.666294 2.959763 21 H 3.395418 3.460171 3.377648 3.866407 3.085060 22 H 2.172405 3.457947 3.865223 3.378377 3.901942 23 H 1.102355 4.111301 3.666163 2.560562 4.459548 11 12 13 14 15 11 O 0.000000 12 C 3.406992 0.000000 13 O 4.439143 1.220570 0.000000 14 H 2.931561 3.348490 4.535230 0.000000 15 H 4.535645 2.250606 2.931672 2.697777 0.000000 16 H 4.723369 4.641557 5.696083 2.231044 3.336552 17 H 5.438535 5.350500 6.292879 3.666531 4.418729 18 H 5.699736 4.042722 4.722341 3.342758 2.231388 19 H 6.292458 4.844913 5.437116 4.421673 3.666703 20 H 3.114694 4.461320 5.603864 2.489615 4.402512 21 H 3.318363 3.904925 4.708644 4.055691 4.819115 22 H 4.704737 3.085410 3.319716 4.818584 4.056801 23 H 5.601923 2.957637 3.111866 4.403732 2.490312 16 17 18 19 20 16 H 0.000000 17 H 1.800947 0.000000 18 H 2.288917 2.900088 0.000000 19 H 2.901287 2.258940 1.800980 0.000000 20 H 2.496399 2.597640 4.174520 4.217339 0.000000 21 H 4.310867 3.824566 4.932583 4.502971 2.506304 22 H 4.931829 4.505713 4.311019 3.823147 4.306451 23 H 4.172853 4.218764 2.495890 2.598347 4.888312 21 22 23 21 H 0.000000 22 H 2.508800 0.000000 23 H 4.306484 2.506428 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 -0.846804 0.697214 1.437232 2 6 0 -0.847755 -0.699981 1.436020 3 6 0 -1.304019 -1.357402 0.295668 4 6 0 -2.401141 -0.760371 -0.517740 5 6 0 -2.400983 0.762637 -0.515420 6 6 0 -1.302417 1.357001 0.298002 7 8 0 2.154700 0.000122 0.218979 8 6 0 0.277505 -0.704242 -1.026260 9 6 0 0.277541 0.704224 -1.026296 10 6 0 1.466996 -1.139528 -0.242983 11 8 0 1.949609 -2.219453 0.058068 12 6 0 1.467008 1.139699 -0.243245 13 8 0 1.949470 2.219690 0.057821 14 1 0 -0.141133 -1.348764 -1.803316 15 1 0 -0.142323 1.349013 -1.802562 16 1 0 -2.350489 -1.141672 -1.572196 17 1 0 -3.376360 -1.128952 -0.092049 18 1 0 -2.352234 1.147241 -1.568741 19 1 0 -3.375366 1.129981 -0.086705 20 1 0 -1.154170 -2.444359 0.189574 21 1 0 -0.352246 -1.256808 2.245833 22 1 0 -0.350157 1.251991 2.247750 23 1 0 -1.151333 2.443950 0.193601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575608 0.8580719 0.6510119 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 468.6153713127 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\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\2nd diels alder\TS1_opt_berny_SE_AM1.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) = -0.515045136665E-01 A.U. after 2 cycles Convg = 0.1525D-08 -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=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.88D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.31D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.58D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.46D-06 LinEq1: Iter= 9 NonCon= 11 RMS=5.93D-08 Max=7.51D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.91D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.32D-09 Max=6.65D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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 -- -1.55275 -1.45886 -1.44115 -1.36647 -1.22989 Alpha occ. eigenvalues -- -1.19318 -1.18299 -0.97000 -0.89291 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81050 -0.68082 -0.66067 -0.64853 Alpha occ. eigenvalues -- -0.64367 -0.62923 -0.60027 -0.58563 -0.57160 Alpha occ. eigenvalues -- -0.55238 -0.54617 -0.54053 -0.52974 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47290 -0.45831 -0.45296 -0.44565 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36848 -0.34504 Alpha virt. eigenvalues -- -0.03572 -0.02014 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10659 0.11414 0.11630 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14323 0.14626 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17500 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150308 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150248 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083434 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140023 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140030 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083564 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.258666 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206782 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206907 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.678923 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.265244 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678880 13 O 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.265273 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826763 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826722 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.909910 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900641 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909885 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900657 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861283 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847311 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.847290 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861255 Mulliken atomic charges: 1 1 C -0.150308 2 C -0.150248 3 C -0.083434 4 C -0.140023 5 C -0.140030 6 C -0.083564 7 O -0.258666 8 C -0.206782 9 C -0.206907 10 C 0.321077 11 O -0.265244 12 C 0.321120 13 O -0.265273 14 H 0.173237 15 H 0.173278 16 H 0.090090 17 H 0.099359 18 H 0.090115 19 H 0.099343 20 H 0.138717 21 H 0.152689 22 H 0.152710 23 H 0.138745 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002401 2 C 0.002441 3 C 0.055283 4 C 0.049426 5 C 0.049428 6 C 0.055181 7 O -0.258666 8 C -0.033545 9 C -0.033629 10 C 0.321077 11 O -0.265244 12 C 0.321120 13 O -0.265273 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.188682 2 C -0.188696 3 C -0.066952 4 C -0.041788 5 C -0.041768 6 C -0.066860 7 O -0.809787 8 C -0.150265 9 C -0.151015 10 C 1.114825 11 O -0.710970 12 C 1.115182 13 O -0.711091 14 H 0.116695 15 H 0.116845 16 H 0.036042 17 H 0.050475 18 H 0.036095 19 H 0.050429 20 H 0.098151 21 H 0.147485 22 H 0.147503 23 H 0.098147 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041180 2 C -0.041211 3 C 0.031199 4 C 0.044729 5 C 0.044755 6 C 0.031287 7 O -0.809787 8 C -0.033570 9 C -0.034171 10 C 1.114825 11 O -0.710970 12 C 1.115182 13 O -0.711091 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8557 Y= -0.0011 Z= -1.9279 Tot= 6.1649 N-N= 4.686153713127D+02 E-N=-8.394344391537D+02 KE=-4.711689248409D+01 Exact polarizability: 98.583 0.020 121.588 -0.884 0.002 82.660 Approx polarizability: 66.323 0.025 116.025 -0.857 -0.001 72.259 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 --- -806.7387 -1.5281 -0.3702 -0.0104 0.3966 2.1554 Low frequencies --- 3.1366 62.4555 111.7326 ****** 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 -- -806.7387 62.4555 111.7325 Red. masses -- 6.7062 4.3328 6.8018 Frc consts -- 2.5715 0.0100 0.0500 IR Inten -- 71.7223 1.5324 3.4369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.06 0.06 -0.16 0.06 0.27 0.00 -0.11 2 6 -0.02 -0.09 -0.06 -0.06 -0.16 -0.06 0.27 0.00 -0.11 3 6 -0.24 -0.07 0.25 -0.09 -0.03 -0.12 0.13 0.00 -0.05 4 6 0.01 0.00 0.00 -0.01 0.11 -0.11 0.04 0.00 0.07 5 6 0.01 0.00 0.00 0.01 0.11 0.11 0.04 0.00 0.07 6 6 -0.24 0.07 0.25 0.09 -0.03 0.12 0.13 0.00 -0.05 7 8 0.02 0.00 0.03 0.00 0.07 0.00 -0.17 0.00 0.10 8 6 0.23 0.12 -0.23 0.02 -0.06 0.03 0.01 0.00 -0.17 9 6 0.23 -0.12 -0.23 -0.02 -0.06 -0.03 0.01 0.00 -0.17 10 6 0.02 0.00 0.01 0.02 0.02 0.08 -0.11 0.00 0.01 11 8 -0.01 0.00 0.00 0.03 0.05 0.19 -0.21 -0.01 0.15 12 6 0.02 0.00 0.01 -0.02 0.02 -0.08 -0.11 0.00 0.01 13 8 -0.01 0.00 0.00 -0.03 0.05 -0.19 -0.20 0.01 0.15 14 1 -0.28 -0.12 0.26 0.09 -0.10 0.03 0.04 -0.01 -0.17 15 1 -0.28 0.12 0.26 -0.09 -0.10 -0.03 0.04 0.01 -0.17 16 1 0.08 -0.01 0.01 0.07 0.27 -0.17 -0.07 0.00 0.06 17 1 -0.04 0.02 -0.08 -0.06 0.07 -0.25 0.09 0.00 0.17 18 1 0.08 0.01 0.01 -0.07 0.27 0.17 -0.06 0.00 0.06 19 1 -0.04 -0.02 -0.08 0.06 0.07 0.25 0.09 0.00 0.17 20 1 -0.06 -0.02 0.03 -0.18 -0.04 -0.19 0.12 0.00 -0.07 21 1 0.22 0.05 -0.10 -0.11 -0.27 -0.09 0.38 0.00 -0.17 22 1 0.22 -0.05 -0.10 0.11 -0.27 0.09 0.38 0.00 -0.17 23 1 -0.06 0.02 0.03 0.18 -0.04 0.19 0.12 0.00 -0.07 4 5 6 A A A Frequencies -- 113.6354 166.3844 188.3244 Red. masses -- 7.1865 15.5211 2.2293 Frc consts -- 0.0547 0.2532 0.0466 IR Inten -- 0.2331 0.9933 0.4151 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 2 6 -0.07 0.08 0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 3 6 -0.11 0.07 0.06 0.02 0.00 -0.01 -0.09 -0.05 0.03 4 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 5 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 6 6 0.11 0.07 -0.06 0.02 0.00 0.00 0.09 -0.05 -0.03 7 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 8 6 0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 9 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 10 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 11 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 12 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 0.01 0.03 0.00 13 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 14 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 15 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 16 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 17 1 -0.07 0.16 -0.11 0.01 0.00 0.04 -0.11 0.24 0.37 18 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 19 1 0.07 0.16 0.12 0.01 0.00 0.04 0.11 0.24 -0.37 20 1 -0.23 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 21 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 22 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 23 1 0.24 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 7 8 9 A A A Frequencies -- 221.8483 241.4210 340.3597 Red. masses -- 4.0757 3.2144 3.0435 Frc consts -- 0.1182 0.1104 0.2077 IR Inten -- 4.6774 0.6180 0.4094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.17 -0.12 0.02 0.08 -0.15 0.00 0.05 2 6 -0.09 0.00 0.17 0.12 0.02 -0.08 -0.15 0.00 0.05 3 6 0.10 0.00 0.09 0.16 0.08 -0.15 0.08 0.03 -0.07 4 6 0.22 0.00 -0.07 -0.02 0.07 0.06 -0.07 0.00 0.11 5 6 0.22 0.00 -0.07 0.02 0.07 -0.06 -0.07 0.00 0.11 6 6 0.10 0.00 0.09 -0.16 0.08 0.15 0.08 -0.03 -0.07 7 8 -0.07 0.00 -0.02 0.00 -0.03 0.00 -0.03 0.00 0.03 8 6 -0.02 0.00 -0.07 0.00 -0.07 0.01 0.09 0.00 -0.14 9 6 -0.02 0.00 -0.07 0.00 -0.07 -0.01 0.09 0.00 -0.14 10 6 -0.05 0.00 -0.05 0.03 -0.05 0.02 0.04 0.00 -0.06 11 8 -0.10 -0.02 -0.05 0.05 -0.03 0.04 0.03 0.02 0.04 12 6 -0.05 0.00 -0.05 -0.03 -0.05 -0.02 0.04 0.00 -0.06 13 8 -0.10 0.02 -0.05 -0.05 -0.03 -0.04 0.03 -0.02 0.04 14 1 -0.04 -0.01 -0.05 0.08 -0.06 -0.05 0.07 0.00 -0.13 15 1 -0.04 0.01 -0.05 -0.08 -0.06 0.05 0.07 0.00 -0.13 16 1 0.36 0.00 -0.06 -0.29 -0.01 0.08 -0.28 -0.01 0.11 17 1 0.15 0.01 -0.21 0.08 0.13 0.35 0.03 0.00 0.34 18 1 0.36 0.00 -0.06 0.28 -0.01 -0.08 -0.28 0.01 0.11 19 1 0.15 -0.01 -0.21 -0.09 0.13 -0.35 0.03 0.00 0.34 20 1 0.14 0.00 0.11 0.16 0.08 -0.20 0.21 0.06 -0.15 21 1 -0.24 0.00 0.26 0.24 0.00 -0.17 -0.31 0.00 0.14 22 1 -0.25 0.00 0.26 -0.23 0.00 0.17 -0.31 0.01 0.14 23 1 0.14 0.00 0.11 -0.16 0.08 0.20 0.21 -0.06 -0.15 10 11 12 A A A Frequencies -- 392.3236 447.3767 492.4696 Red. masses -- 10.8272 7.7033 2.1136 Frc consts -- 0.9819 0.9084 0.3020 IR Inten -- 18.4979 0.2182 0.3061 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.03 0.03 -0.02 0.00 0.17 -0.01 -0.08 2 6 0.04 0.00 0.03 -0.03 -0.02 0.00 -0.17 -0.01 0.08 3 6 -0.03 -0.01 0.06 0.06 0.00 -0.07 0.09 0.03 -0.06 4 6 0.05 0.00 -0.05 0.00 -0.04 -0.03 0.01 -0.01 0.01 5 6 0.05 0.00 -0.05 0.00 -0.04 0.03 -0.01 -0.01 -0.01 6 6 -0.03 0.01 0.06 -0.06 0.00 0.07 -0.09 0.03 0.06 7 8 -0.25 0.00 -0.15 0.00 0.07 0.00 0.00 -0.01 0.00 8 6 -0.17 -0.02 -0.10 -0.20 -0.02 0.32 0.00 0.01 -0.02 9 6 -0.17 0.02 -0.10 0.20 -0.02 -0.32 0.00 0.01 0.02 10 6 -0.14 -0.01 -0.11 -0.13 0.08 0.29 0.00 -0.01 -0.02 11 8 0.32 0.28 0.22 -0.03 -0.01 -0.16 0.01 0.00 0.02 12 6 -0.14 0.01 -0.11 0.13 0.08 -0.29 0.00 -0.01 0.02 13 8 0.32 -0.28 0.22 0.03 -0.01 0.16 -0.01 0.00 -0.02 14 1 -0.20 0.01 -0.11 -0.09 -0.18 0.37 0.03 0.05 -0.07 15 1 -0.20 -0.01 -0.11 0.09 -0.18 -0.37 -0.03 0.05 0.07 16 1 0.18 0.01 -0.05 -0.03 -0.01 -0.04 -0.14 -0.04 0.02 17 1 -0.01 0.00 -0.19 0.02 -0.08 -0.01 0.09 -0.01 0.19 18 1 0.18 -0.01 -0.05 0.03 -0.01 0.04 0.14 -0.04 -0.02 19 1 -0.01 0.00 -0.18 -0.02 -0.08 0.01 -0.09 -0.01 -0.19 20 1 -0.10 -0.02 0.12 0.02 -0.02 -0.02 0.13 0.03 -0.06 21 1 0.07 0.00 0.01 -0.10 -0.06 0.02 -0.53 -0.06 0.26 22 1 0.07 0.00 0.00 0.11 -0.06 -0.02 0.53 -0.06 -0.26 23 1 -0.10 0.02 0.12 -0.02 -0.02 0.02 -0.13 0.03 0.06 13 14 15 A A A Frequencies -- 549.6551 583.2199 600.6131 Red. masses -- 6.4132 5.5398 5.4327 Frc consts -- 1.1416 1.1102 1.1547 IR Inten -- 11.8590 0.8316 0.7940 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.06 0.10 0.18 0.17 0.11 -0.02 0.19 2 6 0.01 -0.06 0.06 -0.10 0.18 -0.17 0.11 0.02 0.19 3 6 0.04 -0.02 0.04 -0.09 0.06 -0.12 -0.05 0.31 0.02 4 6 0.06 0.09 0.06 -0.18 -0.20 -0.12 -0.15 0.03 -0.11 5 6 -0.06 0.09 -0.06 0.18 -0.20 0.12 -0.15 -0.03 -0.11 6 6 -0.04 -0.02 -0.04 0.09 0.06 0.12 -0.05 -0.31 0.02 7 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 0.06 8 6 0.19 -0.13 0.01 0.06 -0.05 -0.02 0.04 -0.01 -0.05 9 6 -0.19 -0.13 -0.01 -0.06 -0.05 0.02 0.04 0.01 -0.05 10 6 0.23 0.13 0.04 0.09 0.04 0.00 0.07 0.00 -0.08 11 8 -0.19 -0.09 -0.09 -0.05 -0.03 -0.02 -0.02 -0.01 0.02 12 6 -0.23 0.13 -0.04 -0.09 0.04 0.00 0.07 0.00 -0.08 13 8 0.19 -0.09 0.09 0.05 -0.03 0.02 -0.02 0.01 0.02 14 1 0.32 -0.33 0.11 0.12 -0.09 -0.01 0.06 0.00 -0.06 15 1 -0.32 -0.33 -0.11 -0.12 -0.09 0.01 0.06 0.00 -0.06 16 1 0.05 0.05 0.07 -0.28 -0.17 -0.12 0.11 -0.03 -0.08 17 1 0.08 0.10 0.12 -0.19 -0.14 -0.08 -0.16 -0.13 -0.28 18 1 -0.04 0.05 -0.07 0.28 -0.17 0.12 0.11 0.03 -0.08 19 1 -0.08 0.10 -0.12 0.19 -0.14 0.09 -0.16 0.13 -0.28 20 1 -0.03 -0.02 -0.02 0.06 0.06 0.06 -0.07 0.30 0.00 21 1 -0.05 -0.02 0.12 -0.09 0.04 -0.26 0.15 -0.19 0.00 22 1 0.05 -0.02 -0.12 0.09 0.04 0.26 0.15 0.19 0.01 23 1 0.03 -0.02 0.02 -0.06 0.06 -0.06 -0.07 -0.30 0.00 16 17 18 A A A Frequencies -- 677.8327 698.3570 732.2879 Red. masses -- 7.2700 12.1325 5.8991 Frc consts -- 1.9680 3.4862 1.8638 IR Inten -- 6.6190 1.4035 5.9150 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 0.00 0.00 -0.01 0.01 0.00 -0.01 2 6 0.01 -0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 3 6 0.03 0.11 -0.02 0.00 -0.02 0.00 -0.03 0.01 0.02 4 6 -0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.02 5 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.02 6 6 0.03 -0.11 -0.02 0.00 0.02 0.00 0.03 0.01 -0.02 7 8 0.13 0.00 -0.18 0.33 0.00 0.26 0.00 -0.02 0.00 8 6 0.05 0.03 -0.11 -0.11 0.03 -0.04 0.22 0.17 -0.11 9 6 0.05 -0.03 -0.11 -0.11 -0.03 -0.04 -0.22 0.17 0.11 10 6 -0.26 0.04 0.36 0.06 0.39 -0.06 -0.09 -0.05 0.31 11 8 0.05 0.06 -0.09 -0.13 0.37 -0.06 0.09 -0.10 -0.03 12 6 -0.26 -0.04 0.36 0.06 -0.39 -0.06 0.09 -0.05 -0.31 13 8 0.05 -0.06 -0.09 -0.13 -0.37 -0.06 -0.09 -0.10 0.03 14 1 0.31 -0.09 -0.15 0.01 -0.25 0.13 0.41 0.19 -0.20 15 1 0.31 0.09 -0.15 0.01 0.25 0.14 -0.41 0.19 0.20 16 1 -0.03 -0.04 0.00 0.01 0.00 0.00 0.02 -0.03 0.03 17 1 0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 0.02 0.01 18 1 -0.03 0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 -0.03 19 1 0.02 0.01 0.04 0.00 0.00 0.00 0.02 0.02 -0.01 20 1 0.21 0.15 -0.18 0.00 -0.02 0.02 0.15 0.05 -0.12 21 1 0.02 -0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 0.01 22 1 0.02 0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 -0.01 23 1 0.21 -0.15 -0.18 0.00 0.02 0.02 -0.15 0.05 0.12 19 20 21 A A A Frequencies -- 773.3309 800.3852 801.9172 Red. masses -- 6.3621 1.2571 1.1400 Frc consts -- 2.2417 0.4745 0.4319 IR Inten -- 2.3162 1.7223 61.7643 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 2 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 3 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 -0.01 4 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 -0.01 -0.01 0.02 5 6 0.02 -0.01 0.00 -0.05 0.00 0.08 -0.01 0.01 0.02 6 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 7 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 8 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.02 9 6 -0.01 0.27 -0.23 0.01 0.02 -0.02 -0.01 -0.01 0.02 10 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 11 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 13 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.05 15 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.05 16 1 0.03 0.00 -0.01 0.34 0.25 -0.02 0.14 0.09 -0.01 17 1 -0.04 -0.01 -0.06 -0.11 -0.23 -0.33 -0.03 -0.08 -0.13 18 1 -0.03 0.00 0.01 0.34 -0.25 -0.02 0.14 -0.09 -0.01 19 1 0.04 -0.01 0.06 -0.11 0.24 -0.33 -0.03 0.08 -0.13 20 1 0.13 0.05 -0.12 -0.08 -0.05 0.04 0.39 0.08 -0.26 21 1 0.04 -0.03 -0.01 -0.14 0.01 0.07 0.40 0.06 -0.22 22 1 -0.04 -0.03 0.00 -0.14 -0.01 0.08 0.40 -0.06 -0.22 23 1 -0.13 0.05 0.12 -0.08 0.05 0.04 0.39 -0.08 -0.26 22 23 24 A A A Frequencies -- 879.6869 895.9557 974.0584 Red. masses -- 1.5256 1.1395 1.5966 Frc consts -- 0.6956 0.5389 0.8925 IR Inten -- 1.6493 15.7386 0.1948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.08 -0.05 -0.01 0.04 -0.10 -0.04 -0.03 2 6 0.01 0.05 -0.08 -0.05 0.01 0.03 0.10 -0.04 0.03 3 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 0.01 0.08 -0.01 4 6 0.07 0.02 -0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 5 6 -0.07 0.02 0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 6 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 -0.01 0.08 0.01 7 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 8 6 0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 9 6 -0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 10 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 11 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 13 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 -0.02 0.06 0.01 0.35 0.09 -0.31 0.30 0.16 -0.31 15 1 0.01 0.06 0.00 0.35 -0.09 -0.31 -0.30 0.15 0.31 16 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 0.09 -0.07 0.02 17 1 0.15 0.02 0.20 0.01 0.11 0.09 -0.12 -0.03 -0.15 18 1 0.12 0.02 0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 19 1 -0.15 0.02 -0.19 0.01 -0.11 0.09 0.12 -0.03 0.14 20 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 -0.31 0.01 0.14 21 1 -0.18 0.01 0.01 0.35 0.05 -0.18 -0.22 -0.05 0.21 22 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 0.21 -0.05 -0.21 23 1 0.45 -0.18 -0.37 -0.20 0.06 0.19 0.32 0.01 -0.15 25 26 27 A A A Frequencies -- 980.7481 982.9812 995.2414 Red. masses -- 1.3122 1.4262 1.8970 Frc consts -- 0.7436 0.8120 1.1071 IR Inten -- 1.7795 6.1451 0.0709 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 -0.11 0.02 0.07 -0.04 -0.06 -0.08 2 6 0.05 0.00 0.00 0.11 0.02 -0.07 0.04 -0.06 0.08 3 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 0.12 0.00 4 6 -0.01 -0.03 -0.03 -0.02 0.00 0.01 0.00 -0.04 -0.08 5 6 -0.01 0.03 -0.03 0.02 0.01 -0.01 0.00 -0.04 0.08 6 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 0.12 0.00 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 0.01 -0.04 9 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 0.01 0.04 10 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 11 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 13 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.24 0.18 -0.27 -0.21 -0.11 0.21 -0.33 -0.15 0.31 15 1 0.24 -0.18 -0.27 0.22 -0.12 -0.22 0.34 -0.15 -0.31 16 1 -0.05 -0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 -0.08 17 1 -0.07 0.16 0.01 -0.04 0.02 -0.06 0.11 -0.13 0.14 18 1 -0.05 0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 0.08 19 1 -0.07 -0.16 0.01 0.04 0.01 0.06 -0.11 -0.13 -0.14 20 1 0.38 0.05 -0.23 0.20 0.03 -0.15 -0.26 0.06 0.14 21 1 -0.18 0.00 0.14 -0.49 -0.03 0.26 0.10 -0.08 0.02 22 1 -0.20 0.01 0.15 0.49 -0.03 -0.26 -0.10 -0.08 -0.02 23 1 0.38 -0.05 -0.23 -0.19 0.03 0.14 0.26 0.06 -0.14 28 29 30 A A A Frequencies -- 1058.7223 1060.4173 1071.4435 Red. masses -- 2.1768 1.6523 1.9840 Frc consts -- 1.4376 1.0947 1.3419 IR Inten -- 1.7742 2.3298 7.1581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.05 0.00 0.04 0.02 0.00 0.00 2 6 -0.01 -0.02 -0.02 -0.05 -0.01 -0.04 -0.02 0.00 0.00 3 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 4 6 0.10 0.14 0.07 -0.01 0.00 0.12 -0.02 0.00 0.04 5 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 0.03 0.00 -0.04 6 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 7 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 8 6 0.03 0.01 0.05 0.05 0.02 0.00 -0.06 -0.03 -0.09 9 6 0.03 -0.02 0.05 -0.04 0.02 0.01 0.06 -0.03 0.09 10 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 11 8 -0.01 0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 12 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 13 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 14 1 0.05 0.20 -0.11 -0.05 -0.19 0.22 -0.56 0.30 -0.08 15 1 0.04 -0.19 -0.11 0.06 -0.19 -0.23 0.56 0.30 0.08 16 1 0.07 0.18 0.04 0.40 -0.13 0.16 0.11 0.04 0.02 17 1 0.08 0.17 0.08 -0.11 -0.07 -0.20 -0.09 0.00 -0.15 18 1 0.09 -0.18 0.04 -0.40 -0.13 -0.16 -0.11 0.04 -0.02 19 1 0.07 -0.16 0.08 0.11 -0.08 0.20 0.09 0.00 0.15 20 1 -0.25 0.09 -0.45 -0.22 -0.01 0.07 -0.04 -0.03 0.04 21 1 -0.08 -0.16 -0.08 -0.03 -0.20 -0.18 0.03 0.02 -0.02 22 1 -0.09 0.16 -0.08 0.03 -0.20 0.17 -0.03 0.02 0.02 23 1 -0.25 -0.09 -0.45 0.21 -0.01 -0.08 0.04 -0.03 -0.04 31 32 33 A A A Frequencies -- 1094.1628 1099.6122 1099.7308 Red. masses -- 1.6055 2.3185 1.7804 Frc consts -- 1.1324 1.6517 1.2687 IR Inten -- 5.1859 7.7947 13.9772 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 -0.01 0.00 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 3 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 4 6 -0.03 -0.03 -0.02 0.01 0.02 0.00 0.10 -0.01 0.02 5 6 -0.03 0.03 -0.02 0.01 -0.02 0.00 -0.10 -0.01 -0.02 6 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 7 8 -0.03 0.00 -0.02 0.16 0.00 0.10 0.00 0.06 0.00 8 6 0.11 0.03 0.07 -0.12 0.01 -0.10 -0.04 -0.02 0.01 9 6 0.11 -0.03 0.07 -0.12 -0.01 -0.10 0.04 -0.02 -0.01 10 6 -0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 11 8 -0.02 0.06 -0.02 0.04 -0.06 0.02 0.00 -0.02 0.00 12 6 -0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 -0.01 0.00 13 8 -0.02 -0.06 -0.02 0.04 0.06 0.02 0.00 -0.02 0.00 14 1 -0.27 0.55 -0.16 -0.42 0.42 -0.28 0.01 0.13 -0.14 15 1 -0.27 -0.55 -0.16 -0.43 -0.43 -0.29 -0.02 0.12 0.14 16 1 -0.06 0.05 -0.05 -0.01 0.04 -0.01 0.08 -0.25 0.10 17 1 0.06 -0.19 0.01 -0.01 0.03 -0.04 0.23 -0.18 0.22 18 1 -0.06 -0.05 -0.05 -0.01 -0.03 0.00 -0.08 -0.25 -0.10 19 1 0.05 0.19 0.01 -0.01 -0.03 -0.03 -0.23 -0.18 -0.22 20 1 -0.03 -0.03 0.16 -0.03 0.00 -0.05 0.05 0.11 -0.16 21 1 0.02 0.03 0.01 0.01 -0.01 0.00 -0.14 -0.34 -0.19 22 1 0.02 -0.03 0.01 0.00 0.02 -0.01 0.14 -0.34 0.19 23 1 -0.03 0.03 0.16 -0.03 0.00 -0.05 -0.05 0.11 0.16 34 35 36 A A A Frequencies -- 1165.4528 1170.7060 1181.9881 Red. masses -- 1.2129 1.1503 1.2217 Frc consts -- 0.9706 0.9289 1.0057 IR Inten -- 1.6678 1.5608 0.7486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 0.04 2 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 3 6 0.01 0.04 -0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 4 6 0.00 0.00 0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 5 6 0.00 0.00 0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 6 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 9 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 0.06 0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 15 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 16 1 0.26 -0.35 0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 17 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 18 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 19 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 20 1 0.05 0.03 0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 21 1 -0.03 0.01 -0.05 -0.01 -0.06 -0.02 0.13 0.38 0.25 22 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 23 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 37 38 39 A A A Frequencies -- 1201.5400 1204.0541 1208.9339 Red. masses -- 1.4145 1.1461 3.0915 Frc consts -- 1.2032 0.9790 2.6621 IR Inten -- 1.1254 32.1509 234.9951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 2 6 -0.02 0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 -0.03 0.08 0.02 0.01 0.01 0.02 0.02 0.00 0.00 4 6 0.02 0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 5 6 0.02 -0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 6 6 -0.03 -0.08 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 7 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.26 0.00 8 6 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 0.05 0.02 9 6 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.05 -0.02 10 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 12 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 13 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 14 1 0.07 0.01 -0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 15 1 0.07 0.00 -0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 16 1 0.02 0.08 -0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 17 1 0.13 -0.11 0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 18 1 0.02 -0.08 -0.01 0.06 0.21 0.06 0.02 0.13 0.04 19 1 0.13 0.12 0.13 0.01 -0.01 0.00 0.03 0.04 0.01 20 1 0.14 0.09 0.16 0.32 0.01 0.46 0.18 0.00 0.31 21 1 0.04 0.56 0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 22 1 0.04 -0.56 0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 23 1 0.14 -0.09 0.15 -0.33 0.01 -0.46 -0.18 0.00 -0.31 40 41 42 A A A Frequencies -- 1240.3805 1306.6104 1335.6540 Red. masses -- 1.1166 2.8456 1.3216 Frc consts -- 1.0122 2.8623 1.3891 IR Inten -- 2.7080 10.9513 0.0585 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.06 -0.04 2 6 0.01 0.01 0.02 0.00 0.01 0.01 0.01 0.06 0.04 3 6 0.00 -0.02 -0.01 0.02 0.00 0.00 0.05 -0.02 0.06 4 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 -0.04 0.00 5 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 -0.04 0.00 6 6 0.00 0.02 -0.01 -0.02 0.00 0.00 -0.05 -0.02 -0.06 7 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 8 6 0.02 -0.01 0.00 0.19 -0.08 0.16 -0.01 0.01 -0.01 9 6 0.02 0.01 0.00 -0.19 -0.08 -0.16 0.01 0.01 0.01 10 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 0.01 0.00 0.00 11 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.08 -0.04 0.05 -0.01 0.00 0.00 13 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 14 1 -0.03 0.00 0.02 -0.23 0.56 -0.17 0.03 -0.04 0.01 15 1 -0.03 0.00 0.02 0.23 0.56 0.17 -0.03 -0.04 -0.01 16 1 -0.25 0.39 -0.14 -0.02 0.01 -0.01 -0.15 0.22 -0.10 17 1 -0.19 0.35 -0.16 -0.04 0.03 -0.05 -0.11 0.21 -0.07 18 1 -0.25 -0.39 -0.14 0.02 0.01 0.01 0.15 0.22 0.10 19 1 -0.19 -0.35 -0.16 0.04 0.03 0.05 0.11 0.21 0.07 20 1 0.17 -0.01 0.20 -0.05 -0.01 -0.02 -0.21 -0.02 -0.30 21 1 0.02 0.04 0.03 -0.01 -0.08 -0.05 -0.07 -0.39 -0.22 22 1 0.02 -0.04 0.04 0.01 -0.08 0.05 0.07 -0.39 0.22 23 1 0.17 0.01 0.20 0.05 -0.01 0.02 0.21 -0.02 0.30 43 44 45 A A A Frequencies -- 1391.4833 1391.5037 1403.8716 Red. masses -- 1.1618 6.1747 1.4567 Frc consts -- 1.3253 7.0442 1.6915 IR Inten -- 12.6042 197.6808 10.4137 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 0.02 0.02 2 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 0.02 3 6 -0.01 0.01 -0.01 0.00 -0.02 -0.01 0.02 -0.04 0.00 4 6 -0.03 -0.05 -0.02 0.00 0.03 0.00 -0.08 0.08 -0.06 5 6 0.03 -0.05 0.02 -0.03 0.02 -0.02 -0.08 -0.08 -0.06 6 6 0.01 0.02 0.00 -0.01 0.00 -0.01 0.02 0.04 0.00 7 8 0.02 0.00 0.02 0.24 0.00 0.16 -0.01 0.00 -0.01 8 6 0.01 0.00 0.01 0.10 -0.02 0.07 0.00 0.00 -0.01 9 6 0.01 0.00 0.01 0.10 0.02 0.07 0.00 0.00 -0.01 10 6 -0.03 -0.02 -0.02 -0.29 -0.19 -0.20 0.02 0.01 0.01 11 8 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 12 6 -0.03 0.02 -0.02 -0.29 0.19 -0.20 0.02 -0.01 0.01 13 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 14 1 -0.01 0.00 0.02 0.21 -0.22 0.15 -0.04 0.02 0.00 15 1 0.05 0.04 0.01 0.18 0.20 0.16 -0.04 -0.02 0.00 16 1 0.45 0.24 -0.08 -0.09 -0.07 0.03 0.48 0.11 -0.02 17 1 0.07 0.26 0.42 -0.02 -0.06 -0.09 0.11 0.16 0.42 18 1 -0.42 0.23 0.08 0.36 -0.17 -0.06 0.48 -0.11 -0.02 19 1 -0.07 0.25 -0.40 0.05 -0.20 0.33 0.11 -0.16 0.41 20 1 -0.02 0.01 -0.01 0.03 -0.02 0.02 0.10 -0.04 0.10 21 1 0.01 0.04 0.03 -0.01 -0.03 0.00 0.01 -0.04 0.00 22 1 -0.01 0.04 -0.02 0.00 -0.01 0.02 0.01 0.05 0.00 23 1 0.02 0.01 0.01 0.02 0.00 0.01 0.10 0.04 0.10 46 47 48 A A A Frequencies -- 1408.1191 1441.3577 1480.0145 Red. masses -- 2.0536 2.3165 5.6512 Frc consts -- 2.3991 2.8354 7.2932 IR Inten -- 1.6748 3.1152 98.2572 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.05 -0.04 -0.04 0.14 -0.08 2 6 0.00 -0.01 0.00 0.01 0.05 0.04 -0.04 -0.14 -0.08 3 6 0.02 -0.05 0.01 0.07 -0.08 0.04 0.15 0.06 0.07 4 6 -0.02 0.21 -0.01 -0.14 0.11 -0.11 -0.05 0.00 -0.02 5 6 -0.02 -0.21 -0.02 0.14 0.11 0.11 -0.05 0.00 -0.02 6 6 0.02 0.05 0.01 -0.07 -0.08 -0.04 0.15 -0.06 0.07 7 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 0.04 10 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 12 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 14 1 0.03 -0.01 0.00 0.00 -0.01 0.01 0.43 0.07 0.01 15 1 0.03 0.01 0.00 0.00 -0.01 -0.01 0.43 -0.07 0.01 16 1 -0.22 -0.37 0.15 0.26 -0.35 0.10 -0.08 0.10 -0.05 17 1 0.04 -0.34 -0.25 0.17 -0.30 0.19 -0.13 0.16 -0.09 18 1 -0.22 0.37 0.16 -0.26 -0.35 -0.10 -0.08 -0.10 -0.05 19 1 0.04 0.34 -0.25 -0.17 -0.30 -0.19 -0.13 -0.16 -0.09 20 1 0.18 -0.03 0.15 -0.01 -0.07 -0.06 -0.12 0.01 0.11 21 1 0.00 -0.07 -0.03 -0.03 -0.24 -0.13 -0.05 -0.06 -0.01 22 1 0.00 0.07 -0.03 0.03 -0.24 0.13 -0.05 0.06 -0.01 23 1 0.18 0.03 0.15 0.01 -0.07 0.06 -0.12 -0.01 0.11 49 50 51 A A A Frequencies -- 1544.9406 1672.4523 1695.1475 Red. masses -- 4.5400 9.5403 8.4314 Frc consts -- 6.3846 15.7224 14.2747 IR Inten -- 2.7599 13.4853 18.2348 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 0.11 -0.07 0.43 -0.17 0.14 -0.19 0.31 2 6 0.05 -0.24 0.11 -0.07 -0.43 -0.17 -0.14 -0.19 -0.31 3 6 -0.15 -0.01 -0.23 0.12 0.13 0.17 0.21 0.13 0.34 4 6 0.06 -0.03 0.06 -0.03 -0.01 -0.01 -0.07 0.01 -0.06 5 6 0.06 0.03 0.06 -0.03 0.01 -0.01 0.07 0.01 0.06 6 6 -0.15 0.01 -0.23 0.12 -0.13 0.17 -0.21 0.14 -0.34 7 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 8 6 -0.01 0.06 0.00 -0.01 -0.33 0.03 -0.02 -0.01 0.00 9 6 -0.01 -0.06 0.00 -0.01 0.33 0.03 0.02 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 14 1 0.01 0.01 0.04 -0.04 -0.05 -0.21 0.05 0.01 -0.04 15 1 0.01 -0.01 0.04 -0.04 0.05 -0.21 -0.05 0.01 0.04 16 1 0.10 -0.13 0.07 -0.10 0.08 -0.03 -0.14 0.05 -0.04 17 1 0.05 -0.09 0.01 -0.07 0.09 -0.06 -0.03 0.01 -0.04 18 1 0.10 0.13 0.07 -0.10 -0.08 -0.03 0.14 0.05 0.04 19 1 0.05 0.09 0.01 -0.07 -0.09 -0.06 0.03 0.01 0.04 20 1 0.19 -0.05 0.34 0.04 0.10 0.12 -0.11 0.15 -0.08 21 1 0.13 0.15 0.32 -0.02 -0.02 0.06 -0.04 0.30 0.00 22 1 0.13 -0.15 0.32 -0.02 0.02 0.06 0.04 0.30 0.00 23 1 0.19 0.05 0.34 0.04 -0.10 0.12 0.11 0.15 0.08 52 53 54 A A A Frequencies -- 2099.3551 2175.7833 2985.5986 Red. masses -- 13.1577 12.8775 1.0862 Frc consts -- 34.1667 35.9180 5.7044 IR Inten -- 616.7466 199.9312 0.5082 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 -0.04 0.00 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 8 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 9 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 10 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 11 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 12 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 13 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 14 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 15 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 17 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 -0.20 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 19 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 0.20 20 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 55 56 57 A A A Frequencies -- 3008.1120 3078.4457 3079.3337 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8249 5.8571 5.8773 IR Inten -- 11.2809 6.3180 2.0304 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 -0.04 0.00 0.05 -0.02 -0.02 -0.03 0.02 0.03 0.03 5 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.02 0.03 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.14 -0.36 -0.04 0.20 0.57 0.04 -0.18 -0.52 17 1 0.51 0.20 -0.21 0.35 0.12 -0.17 -0.35 -0.12 0.17 18 1 0.00 0.14 -0.36 -0.04 -0.19 0.53 -0.04 -0.19 0.55 19 1 0.51 -0.20 -0.21 0.32 -0.11 -0.16 0.37 -0.13 -0.18 20 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.5281 3165.4950 3179.5435 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3639 6.3611 6.4202 IR Inten -- 49.6241 10.4916 46.0797 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 0.03 0.04 2 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.03 -0.04 3 6 0.01 -0.05 -0.01 0.01 -0.05 -0.01 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.05 0.01 0.01 0.05 -0.01 0.00 0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 15 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.09 0.67 0.07 -0.09 0.67 0.07 0.02 -0.16 -0.02 21 1 0.07 -0.08 0.12 0.08 -0.10 0.14 0.31 -0.35 0.51 22 1 -0.07 -0.08 -0.12 0.08 0.10 0.14 -0.31 -0.34 -0.51 23 1 0.10 0.68 -0.07 -0.10 -0.67 0.07 -0.02 -0.16 0.02 61 62 63 A A A Frequencies -- 3189.9152 3219.9785 3226.8071 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5157 6.6010 6.6711 IR Inten -- 73.8973 52.8125 86.2060 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 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.02 -0.03 -0.04 -0.02 -0.04 -0.04 9 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.02 -0.02 0.27 0.40 0.48 0.28 0.43 0.51 15 1 -0.01 0.02 -0.02 -0.28 0.43 -0.51 0.26 -0.40 0.48 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 0.18 0.02 0.00 0.02 0.00 0.00 0.03 0.00 21 1 -0.30 0.34 -0.50 0.00 0.00 0.01 -0.01 0.01 -0.02 22 1 -0.30 -0.34 -0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 23 1 -0.03 -0.18 0.02 0.00 0.02 0.00 0.00 -0.02 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1435.112502103.251852772.20913 X 0.99984 -0.00004 0.01763 Y 0.00004 1.00000 0.00002 Z -0.01763 -0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06035 0.04118 0.03124 Rotational constants (GHZ): 1.25756 0.85807 0.65101 1 imaginary frequencies ignored. Zero-point vibrational energy 485718.5 (Joules/Mol) 116.08951 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.86 160.76 163.50 239.39 270.96 (Kelvin) 319.19 347.35 489.70 564.47 643.67 708.55 790.83 839.12 864.15 975.25 1004.78 1053.60 1112.65 1151.57 1153.78 1265.67 1289.08 1401.45 1411.08 1414.29 1431.93 1523.26 1525.70 1541.57 1574.25 1582.09 1582.27 1676.82 1684.38 1700.62 1728.75 1732.36 1739.38 1784.63 1879.92 1921.71 2002.03 2002.06 2019.86 2025.97 2073.79 2129.41 2222.82 2406.28 2438.94 3020.50 3130.46 4295.61 4328.00 4429.19 4430.47 4553.04 4554.44 4574.65 4589.57 4632.83 4642.65 Zero-point correction= 0.185000 (Hartree/Particle) Thermal correction to Energy= 0.195189 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148858 Sum of electronic and zero-point Energies= 0.133496 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144629 Sum of electronic and thermal Free Energies= 0.097353 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.444 99.499 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.483 27.556 Vibration 1 0.597 1.972 4.378 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.244 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.367 0.804 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339020D-68 -68.469775 -157.657483 Total V=0 0.421045D+17 16.624328 38.278930 Vib (Bot) 0.350559D-82 -82.455239 -189.860204 Vib (Bot) 1 0.330544D+01 0.519229 1.195569 Vib (Bot) 2 0.183237D+01 0.263014 0.605612 Vib (Bot) 3 0.180094D+01 0.255500 0.588311 Vib (Bot) 4 0.121262D+01 0.083725 0.192785 Vib (Bot) 5 0.106339D+01 0.026692 0.061460 Vib (Bot) 6 0.890924D+00 -0.050159 -0.115496 Vib (Bot) 7 0.811667D+00 -0.090622 -0.208665 Vib (Bot) 8 0.545431D+00 -0.263260 -0.606178 Vib (Bot) 9 0.456848D+00 -0.340229 -0.783405 Vib (Bot) 10 0.384132D+00 -0.415519 -0.956768 Vib (Bot) 11 0.335956D+00 -0.473717 -1.090774 Vib (Bot) 12 0.285605D+00 -0.544234 -1.253144 Vib (Bot) 13 0.260434D+00 -0.584302 -1.345405 Vib (Bot) 14 0.248455D+00 -0.604752 -1.392492 Vib (V=0) 0.435376D+03 2.638865 6.076210 Vib (V=0) 1 0.384304D+01 0.584675 1.346264 Vib (V=0) 2 0.239937D+01 0.380097 0.875205 Vib (V=0) 3 0.236906D+01 0.374577 0.862495 Vib (V=0) 4 0.181166D+01 0.258077 0.594244 Vib (V=0) 5 0.167507D+01 0.224033 0.515856 Vib (V=0) 6 0.152164D+01 0.182312 0.419788 Vib (V=0) 7 0.145331D+01 0.162359 0.373845 Vib (V=0) 8 0.123993D+01 0.093397 0.215054 Vib (V=0) 9 0.117728D+01 0.070880 0.163208 Vib (V=0) 10 0.113052D+01 0.053279 0.122679 Vib (V=0) 11 0.110238D+01 0.042333 0.097475 Vib (V=0) 12 0.107582D+01 0.031740 0.073085 Vib (V=0) 13 0.106376D+01 0.026844 0.061810 Vib (V=0) 14 0.105833D+01 0.024620 0.056690 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103550D+07 6.015148 13.850390 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008522 0.000077840 0.000010590 2 6 0.000004744 0.000031415 0.000001232 3 6 -0.000013990 0.000045287 0.000055886 4 6 0.000005022 -0.000015478 0.000012803 5 6 0.000005124 -0.000022594 -0.000024807 6 6 -0.000047604 0.000017150 0.000001582 7 8 0.000002719 0.000005460 0.000004924 8 6 0.000037369 0.000006372 -0.000059368 9 6 -0.000033505 -0.000137637 0.000060709 10 6 0.000004668 0.000020885 -0.000001683 11 8 -0.000000006 -0.000012922 -0.000002417 12 6 0.000021831 -0.000011097 -0.000002229 13 8 0.000000780 0.000002935 -0.000001405 14 1 -0.000011437 -0.000013909 -0.000026002 15 1 0.000041028 0.000009175 -0.000026149 16 1 -0.000005435 -0.000002410 -0.000002882 17 1 -0.000002096 -0.000000112 -0.000001245 18 1 -0.000003514 0.000006666 -0.000005268 19 1 -0.000008639 0.000003465 0.000012507 20 1 -0.000004885 -0.000009956 -0.000009216 21 1 0.000003793 0.000006240 0.000000347 22 1 -0.000002491 -0.000004682 -0.000000463 23 1 -0.000001996 -0.000002092 0.000002554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137637 RMS 0.000027167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058452 RMS 0.000011440 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 --- -0.05942 0.00115 0.00399 0.00790 0.00816 Eigenvalues --- 0.00962 0.01037 0.01150 0.01331 0.01517 Eigenvalues --- 0.01853 0.02124 0.02212 0.02391 0.02884 Eigenvalues --- 0.03124 0.03309 0.03394 0.03432 0.03710 Eigenvalues --- 0.03787 0.04050 0.04339 0.04736 0.05030 Eigenvalues --- 0.05310 0.05762 0.06311 0.06972 0.07451 Eigenvalues --- 0.07885 0.09084 0.10181 0.10739 0.11047 Eigenvalues --- 0.12899 0.13685 0.14630 0.16601 0.23586 Eigenvalues --- 0.27602 0.30766 0.31456 0.31724 0.31973 Eigenvalues --- 0.33809 0.34662 0.35146 0.35198 0.35566 Eigenvalues --- 0.36133 0.37523 0.38256 0.38901 0.39684 Eigenvalues --- 0.40361 0.42982 0.46936 0.50412 0.58872 Eigenvalues --- 0.65843 1.17462 1.18290 Eigenvectors required to have negative eigenvalues: R8 R16 R17 A54 D77 1 -0.56621 -0.47993 -0.18926 0.18384 -0.16143 R21 D79 D74 D91 D92 1 0.13682 0.13680 -0.13430 0.13144 0.13102 Angle between quadratic step and forces= 69.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102742 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64032 -0.00001 0.00000 0.00009 0.00009 2.64040 R2 2.63259 0.00001 0.00000 -0.00010 -0.00010 2.63249 R3 6.38532 -0.00005 0.00000 -0.00284 -0.00284 6.38248 R4 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R5 2.63261 -0.00002 0.00000 -0.00013 -0.00013 2.63249 R6 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R7 2.81674 0.00001 0.00000 -0.00004 -0.00004 2.81670 R8 4.08606 -0.00006 0.00000 0.00026 0.00026 4.08632 R9 2.08315 0.00000 0.00000 0.00002 0.00002 2.08317 R10 2.87807 -0.00001 0.00000 -0.00008 -0.00008 2.87799 R11 2.12107 0.00000 0.00000 0.00001 0.00001 2.12109 R12 2.12803 0.00000 0.00000 0.00002 0.00002 2.12805 R13 2.81675 0.00001 0.00000 -0.00006 -0.00006 2.81670 R14 2.12103 0.00000 0.00000 0.00006 0.00006 2.12108 R15 2.12807 0.00000 0.00000 -0.00002 -0.00002 2.12805 R16 4.08642 -0.00003 0.00000 -0.00010 -0.00010 4.08632 R17 4.53465 -0.00001 0.00000 -0.00066 -0.00066 4.53400 R18 2.08315 0.00000 0.00000 0.00002 0.00002 2.08317 R19 2.66253 0.00001 0.00000 0.00002 0.00002 2.66255 R20 2.66257 0.00001 0.00000 -0.00002 -0.00002 2.66255 R21 2.66161 0.00005 0.00000 0.00004 0.00004 2.66166 R22 2.81429 0.00000 0.00000 -0.00005 -0.00005 2.81424 R23 2.06533 0.00002 0.00000 0.00001 0.00001 2.06534 R24 2.81413 0.00002 0.00000 0.00011 0.00011 2.81424 R25 2.06545 0.00000 0.00000 -0.00012 -0.00012 2.06534 R26 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R27 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06312 0.00000 0.00000 0.00014 0.00014 2.06326 A2 1.76421 0.00000 0.00000 0.00034 0.00034 1.76455 A3 2.10018 0.00000 0.00000 -0.00006 -0.00006 2.10013 A4 2.10722 0.00000 0.00000 -0.00006 -0.00006 2.10716 A5 2.11154 -0.00001 0.00000 -0.00094 -0.00094 2.11060 A6 2.06331 0.00000 0.00000 -0.00004 -0.00004 2.06326 A7 2.10015 0.00000 0.00000 -0.00002 -0.00002 2.10013 A8 2.10712 0.00000 0.00000 0.00004 0.00004 2.10716 A9 2.09294 0.00000 0.00000 0.00008 0.00008 2.09303 A10 1.68941 -0.00002 0.00000 -0.00080 -0.00080 1.68861 A11 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A12 1.65464 0.00003 0.00000 0.00056 0.00056 1.65520 A13 2.02916 0.00000 0.00000 -0.00009 -0.00009 2.02907 A14 1.71084 0.00000 0.00000 0.00025 0.00025 1.71110 A15 1.98191 0.00000 0.00000 0.00008 0.00008 1.98199 A16 1.92131 0.00000 0.00000 0.00000 0.00000 1.92130 A17 1.87553 0.00000 0.00000 -0.00007 -0.00007 1.87546 A18 1.91892 0.00000 0.00000 -0.00003 -0.00003 1.91890 A19 1.90373 0.00000 0.00000 0.00004 0.00004 1.90377 A20 1.85774 0.00000 0.00000 -0.00003 -0.00003 1.85771 A21 1.98194 -0.00001 0.00000 0.00005 0.00005 1.98199 A22 1.91903 -0.00001 0.00000 -0.00013 -0.00013 1.91890 A23 1.90360 0.00001 0.00000 0.00018 0.00018 1.90377 A24 1.92142 0.00001 0.00000 -0.00011 -0.00011 1.92130 A25 1.87536 0.00000 0.00000 0.00010 0.00010 1.87546 A26 1.85779 0.00000 0.00000 -0.00009 -0.00009 1.85771 A27 2.09261 0.00000 0.00000 0.00042 0.00042 2.09303 A28 1.68996 -0.00003 0.00000 -0.00135 -0.00135 1.68861 A29 2.09395 0.00000 0.00000 -0.00003 -0.00003 2.09392 A30 1.65481 0.00002 0.00000 0.00039 0.00039 1.65520 A31 1.44776 0.00002 0.00000 0.00081 0.00081 1.44858 A32 2.02919 0.00000 0.00000 -0.00012 -0.00012 2.02907 A33 1.71077 0.00000 0.00000 0.00033 0.00033 1.71110 A34 1.42439 0.00000 0.00000 -0.00014 -0.00014 1.42425 A35 1.88432 0.00001 0.00000 0.00001 0.00001 1.88433 A36 1.87770 0.00000 0.00000 -0.00013 -0.00013 1.87757 A37 1.74605 0.00000 0.00000 -0.00033 -0.00033 1.74572 A38 1.54716 -0.00001 0.00000 -0.00045 -0.00045 1.54671 A39 1.86740 0.00000 0.00000 0.00007 0.00007 1.86748 A40 2.20150 0.00000 0.00000 0.00020 0.00020 2.20170 A41 2.10310 0.00000 0.00000 0.00019 0.00019 2.10329 A42 1.87741 0.00000 0.00000 0.00016 0.00016 1.87757 A43 1.74497 0.00001 0.00000 0.00075 0.00075 1.74572 A44 1.86757 -0.00001 0.00000 -0.00009 -0.00009 1.86748 A45 2.20178 0.00000 0.00000 -0.00008 -0.00008 2.20170 A46 2.10340 0.00001 0.00000 -0.00011 -0.00011 2.10329 A47 1.90274 0.00000 0.00000 -0.00002 -0.00002 1.90272 A48 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A49 2.35201 0.00000 0.00000 0.00002 0.00002 2.35203 A50 1.90269 0.00000 0.00000 0.00003 0.00003 1.90272 A51 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A52 2.35205 0.00000 0.00000 -0.00002 -0.00002 2.35203 A53 1.44776 -0.00001 0.00000 -0.00045 -0.00045 1.44731 A54 5.07209 0.00003 0.00000 -0.00011 -0.00011 5.07197 D1 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D2 2.97302 0.00001 0.00000 -0.00029 -0.00029 2.97273 D3 -0.59438 -0.00002 0.00000 -0.00143 -0.00143 -0.59581 D4 2.37846 -0.00001 0.00000 -0.00154 -0.00154 2.37692 D5 -2.97236 -0.00001 0.00000 -0.00038 -0.00038 -2.97273 D6 0.00048 0.00000 0.00000 -0.00048 -0.00048 0.00000 D7 0.58875 -0.00001 0.00000 -0.00098 -0.00098 0.58778 D8 -1.14915 -0.00002 0.00000 -0.00071 -0.00071 -1.14986 D9 -2.95332 0.00000 0.00000 -0.00025 -0.00025 -2.95357 D10 -2.72260 0.00000 0.00000 -0.00078 -0.00078 -2.72339 D11 1.82267 -0.00001 0.00000 -0.00051 -0.00051 1.82216 D12 0.01850 0.00001 0.00000 -0.00005 -0.00005 0.01845 D13 -0.00097 0.00000 0.00000 0.00097 0.00097 0.00000 D14 -1.87225 0.00000 0.00000 0.00114 0.00114 -1.87112 D15 2.18520 0.00000 0.00000 0.00062 0.00062 2.18582 D16 0.31391 0.00000 0.00000 0.00079 0.00079 0.31470 D17 -0.58818 0.00000 0.00000 0.00041 0.00041 -0.58777 D18 1.14926 0.00002 0.00000 0.00060 0.00060 1.14986 D19 2.95317 0.00001 0.00000 0.00040 0.00040 2.95357 D20 2.72287 -0.00001 0.00000 0.00052 0.00052 2.72339 D21 -1.82287 0.00002 0.00000 0.00071 0.00071 -1.82216 D22 -0.01897 0.00000 0.00000 0.00052 0.00052 -0.01845 D23 0.56158 0.00000 0.00000 0.00062 0.00062 0.56220 D24 2.72150 0.00000 0.00000 0.00064 0.00064 2.72214 D25 -1.54541 0.00000 0.00000 0.00056 0.00056 -1.54485 D26 -1.19567 0.00001 0.00000 0.00121 0.00121 -1.19446 D27 0.96425 0.00001 0.00000 0.00123 0.00123 0.96548 D28 2.98053 0.00001 0.00000 0.00115 0.00115 2.98168 D29 -2.96544 -0.00001 0.00000 0.00064 0.00064 -2.96480 D30 -0.80552 -0.00001 0.00000 0.00066 0.00066 -0.80486 D31 1.21075 -0.00001 0.00000 0.00059 0.00059 1.21134 D32 -1.00475 -0.00001 0.00000 0.00073 0.00073 -1.00402 D33 0.94235 -0.00001 0.00000 0.00063 0.00063 0.94298 D34 3.04993 -0.00001 0.00000 0.00071 0.00071 3.05064 D35 1.10595 -0.00001 0.00000 0.00079 0.00079 1.10674 D36 3.05306 -0.00001 0.00000 0.00069 0.00069 3.05374 D37 -1.12255 -0.00001 0.00000 0.00077 0.00077 -1.12178 D38 -3.12813 0.00000 0.00000 0.00085 0.00085 -3.12728 D39 -1.18102 0.00000 0.00000 0.00075 0.00075 -1.18027 D40 0.92656 0.00000 0.00000 0.00083 0.00083 0.92739 D41 0.00163 0.00000 0.00000 -0.00163 -0.00163 0.00000 D42 2.16309 0.00000 0.00000 -0.00184 -0.00184 2.16125 D43 -2.08911 0.00000 0.00000 -0.00192 -0.00192 -2.09103 D44 -2.15958 0.00000 0.00000 -0.00166 -0.00166 -2.16124 D45 0.00188 0.00000 0.00000 -0.00187 -0.00187 0.00000 D46 2.03286 0.00000 0.00000 -0.00195 -0.00195 2.03091 D47 2.09267 0.00000 0.00000 -0.00163 -0.00163 2.09104 D48 -2.02906 0.00000 0.00000 -0.00184 -0.00184 -2.03090 D49 0.00192 0.00000 0.00000 -0.00192 -0.00192 0.00000 D50 -0.56413 0.00001 0.00000 0.00193 0.00193 -0.56221 D51 1.19379 -0.00001 0.00000 0.00066 0.00066 1.19445 D52 1.61966 -0.00001 0.00000 0.00091 0.00091 1.62057 D53 2.96358 0.00000 0.00000 0.00121 0.00121 2.96479 D54 -2.72429 0.00002 0.00000 0.00215 0.00215 -2.72214 D55 -0.96637 -0.00001 0.00000 0.00088 0.00088 -0.96548 D56 -0.54050 -0.00001 0.00000 0.00113 0.00113 -0.53937 D57 0.80342 0.00001 0.00000 0.00143 0.00143 0.80486 D58 1.54259 0.00002 0.00000 0.00225 0.00225 1.54484 D59 -2.98267 0.00000 0.00000 0.00099 0.00099 -2.98168 D60 -2.55680 0.00000 0.00000 0.00123 0.00123 -2.55557 D61 -1.21288 0.00001 0.00000 0.00154 0.00154 -1.21134 D62 1.00244 0.00001 0.00000 0.00158 0.00158 1.00402 D63 -0.94431 0.00002 0.00000 0.00132 0.00132 -0.94299 D64 -1.10805 0.00001 0.00000 0.00131 0.00131 -1.10674 D65 -3.05480 0.00001 0.00000 0.00105 0.00105 -3.05375 D66 3.12598 0.00000 0.00000 0.00130 0.00130 3.12728 D67 1.17923 0.00001 0.00000 0.00104 0.00104 1.18027 D68 -0.00946 0.00000 0.00000 0.00025 0.00025 -0.00921 D69 3.12388 0.00001 0.00000 0.00047 0.00047 3.12435 D70 0.00952 0.00000 0.00000 -0.00031 -0.00031 0.00921 D71 -3.12416 0.00000 0.00000 -0.00018 -0.00018 -3.12435 D72 0.00137 0.00000 0.00000 -0.00137 -0.00137 0.00000 D73 1.86315 0.00000 0.00000 -0.00050 -0.00050 1.86266 D74 -1.77118 -0.00001 0.00000 -0.00110 -0.00110 -1.77228 D75 -1.86168 0.00000 0.00000 -0.00097 -0.00097 -1.86265 D76 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D77 2.64895 -0.00001 0.00000 -0.00070 -0.00070 2.64825 D78 1.77425 -0.00001 0.00000 -0.00197 -0.00197 1.77228 D79 -2.64715 -0.00001 0.00000 -0.00110 -0.00110 -2.64825 D80 0.00170 -0.00002 0.00000 -0.00170 -0.00170 0.00000 D81 -1.94937 0.00000 0.00000 0.00016 0.00016 -1.94921 D82 1.20265 -0.00001 0.00000 -0.00011 -0.00011 1.20254 D83 0.00575 0.00000 0.00000 -0.00009 -0.00009 0.00566 D84 -3.12541 -0.00001 0.00000 -0.00036 -0.00036 -3.12578 D85 2.68650 0.00001 0.00000 0.00085 0.00085 2.68735 D86 -0.44467 0.00000 0.00000 0.00058 0.00058 -0.44409 D87 1.94851 0.00000 0.00000 0.00071 0.00070 1.94921 D88 -1.20308 -0.00001 0.00000 0.00054 0.00054 -1.20254 D89 -0.00592 0.00000 0.00000 0.00026 0.00026 -0.00566 D90 3.12568 0.00000 0.00000 0.00010 0.00010 3.12577 D91 -2.68816 0.00001 0.00000 0.00081 0.00081 -2.68735 D92 0.44344 0.00001 0.00000 0.00064 0.00064 0.44409 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 18:43:01 2013.