Entering Link 1 = C:\G09W\l1.exe PID= 2880. 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 30-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\ny210\Desktop\Module 3\diels-alder\dielsalder_exo_optimisa tion.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; ---------------------------- dielsaleder_exo_optimisation ---------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.60555 -0.65484 -0.51543 C -1.35913 -1.35466 -0.00757 C -1.41532 1.32189 0.04424 C -2.65908 0.63018 -0.42855 H -3.42255 -1.21314 -0.92249 H -3.54007 1.17604 -0.69464 C 0.55359 -0.76057 -1.11118 H 0.65918 -1.29952 -2.02949 C 0.49406 0.76859 -1.14639 H 0.54275 1.27126 -2.08971 H -1.60832 2.37041 -0.04656 H -1.52025 -2.40406 -0.14063 C -1.00336 0.77549 1.45915 H 0.03561 1.01393 1.55192 H -1.54099 1.19701 2.28266 C -1.2859 -0.84465 1.47141 H -0.55426 -1.33007 2.08294 H -2.26335 -1.03751 1.86167 C 1.79019 -1.02896 -0.22853 C 1.7267 1.15155 -0.29572 O 2.60116 0.09463 0.05014 O 2.06113 -2.1758 0.21297 O 1.93911 2.3366 0.0705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.517 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.2891 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2868 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5662 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4997 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3172 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.07 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5717 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5307 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.5428 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.5459 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.07 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.6446 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.07 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.07 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4134 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.2584 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4147 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.2584 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1276 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.9319 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.9357 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 113.943 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 106.6837 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 101.7901 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 108.7067 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 109.3923 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 116.3497 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.2846 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 106.0 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 109.9291 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.8165 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 99.4145 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 117.668 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 116.5262 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 121.7343 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.7327 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 111.4617 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 103.7746 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 110.4332 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 119.1612 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 108.9215 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 102.598 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 104.9962 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 112.229 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 108.3688 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 119.197 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 101.76 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 109.4193 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 104.7789 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 115.1002 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 107.7071 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 109.4739 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 112.6864 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 107.2184 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 108.771 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 115.0836 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 104.0648 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 109.4933 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.7074 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 109.5369 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 115.7466 calculate D2E/DX2 analytically ! ! A44 A(7,19,22) 122.129 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 122.1243 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 116.2524 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 121.8721 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 121.8754 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 101.0136 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -61.6256 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 178.4126 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 56.0077 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 119.1611 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.8007 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -123.2056 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 5.9892 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -174.9436 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -174.7975 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 4.2697 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -81.7299 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 47.7239 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 157.0522 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 37.0859 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 166.5397 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -84.132 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 165.1092 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -65.437 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 43.8913 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -65.6908 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) 171.0637 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 51.2014 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 55.172 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -68.0735 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) 172.0642 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 178.7993 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 55.5538 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -64.3085 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 53.0235 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -126.0437 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 174.1069 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -4.9603 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7378 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 123.195 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -53.178 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 77.7445 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -161.3142 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -172.1261 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -41.2036 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 79.7377 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.8138 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -165.2637 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -44.3224 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.9723 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -80.7414 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 38.7768 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 38.7367 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 159.0229 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -81.4588 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -79.6186 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 40.6676 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 160.1859 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 3.1324 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -123.619 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 116.025 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 127.7562 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 1.0048 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -119.3512 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -111.8987 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 121.3498 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.9939 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -121.3893 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,22) 58.7517 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,21) 115.8957 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,22) -63.9634 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,21) -11.2916 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,22) 168.8493 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,21) 119.7777 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) -60.1049 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,21) 9.4358 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) -170.4467 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,21) -117.5574 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) 62.56 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 20.0952 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 146.6285 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -93.132 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -94.9731 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 31.5601 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 151.7997 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 144.5071 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -88.9597 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 31.2799 calculate D2E/DX2 analytically ! ! D83 D(7,19,21,20) 16.3793 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) -163.7617 calculate D2E/DX2 analytically ! ! D85 D(9,20,21,19) -15.7142 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) 164.1684 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.605555 -0.654836 -0.515426 2 6 0 -1.359126 -1.354662 -0.007572 3 6 0 -1.415317 1.321888 0.044244 4 6 0 -2.659084 0.630175 -0.428554 5 1 0 -3.422555 -1.213143 -0.922494 6 1 0 -3.540068 1.176035 -0.694645 7 6 0 0.553585 -0.760575 -1.111183 8 1 0 0.659184 -1.299520 -2.029490 9 6 0 0.494061 0.768594 -1.146393 10 1 0 0.542747 1.271263 -2.089714 11 1 0 -1.608319 2.370413 -0.046559 12 1 0 -1.520246 -2.404060 -0.140632 13 6 0 -1.003357 0.775492 1.459149 14 1 0 0.035605 1.013929 1.551917 15 1 0 -1.540994 1.197011 2.282659 16 6 0 -1.285903 -0.844647 1.471411 17 1 0 -0.554260 -1.330069 2.082937 18 1 0 -2.263350 -1.037508 1.861668 19 6 0 1.790187 -1.028963 -0.228531 20 6 0 1.726701 1.151554 -0.295715 21 8 0 2.601163 0.094625 0.050139 22 8 0 2.061127 -2.175803 0.212968 23 8 0 1.939109 2.336603 0.070497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516990 0.000000 3 C 2.374307 2.677642 0.000000 4 C 1.289056 2.409709 1.499654 0.000000 5 H 1.070000 2.261603 3.374903 2.055404 0.000000 6 H 2.063376 3.410720 2.254284 1.070000 2.402893 7 C 3.216562 2.286780 3.090023 3.566709 4.006259 8 H 3.656026 2.857406 3.933917 4.159041 4.230070 9 C 3.468701 3.039643 2.317212 3.236785 4.395143 10 H 4.012486 3.853300 2.896610 3.663628 4.822685 11 H 3.219697 3.733605 1.070000 2.068443 4.111032 12 H 2.092403 1.070000 3.732008 3.253680 2.376630 13 C 2.917503 2.610632 1.571692 2.515149 3.934388 14 H 3.746253 3.160302 2.114968 3.366138 4.800149 15 H 3.520213 3.433551 2.245415 2.986989 4.429685 16 C 2.392704 1.566164 2.597581 2.769583 3.229838 17 H 3.378645 2.240233 3.454065 3.818433 4.156128 18 H 2.431896 2.100540 3.096602 2.860575 3.020953 19 C 4.420953 3.173811 3.984491 4.752764 5.261957 20 C 4.698910 3.985784 3.164942 4.418664 5.700831 21 O 5.290696 4.217541 4.199799 5.309064 6.240308 22 O 4.962038 3.524350 4.934366 5.528604 5.682144 23 O 5.472292 4.950746 3.504640 4.929942 6.506471 6 7 8 9 10 6 H 0.000000 7 C 4.547742 0.000000 8 H 5.054098 1.070000 0.000000 9 C 4.079740 1.530732 2.254821 0.000000 10 H 4.315630 2.255217 2.574123 1.070000 0.000000 11 H 2.361823 3.950993 4.747841 2.862772 3.163811 12 H 4.147733 2.818473 3.088318 3.890337 4.643583 13 C 3.351741 3.374934 4.386379 3.005189 3.902647 14 H 4.225962 3.241801 4.308988 2.747954 3.685768 15 H 3.586233 4.442698 5.446841 4.010410 4.844082 16 C 3.722394 3.171841 4.030705 3.552987 4.527984 17 H 4.786498 3.428418 4.287825 3.991483 5.037993 18 H 3.614487 4.104834 4.873497 4.462483 5.368242 19 C 5.787133 1.542820 2.143787 2.398672 3.211098 20 C 5.281912 2.386928 3.186429 1.545870 2.152791 21 O 6.280037 2.504518 3.168561 2.515115 3.193825 22 O 6.590293 2.455388 2.786025 3.601810 4.414758 23 O 5.652764 3.592848 4.389709 2.455125 2.784113 11 12 13 14 15 11 H 0.000000 12 H 4.776212 0.000000 13 C 2.275283 3.596669 0.000000 14 H 2.664144 4.119229 1.070000 0.000000 15 H 2.608958 4.340562 1.070000 1.747331 0.000000 16 C 3.569986 2.255076 1.644638 2.281922 2.211688 17 H 4.397655 2.651574 2.241470 2.474723 2.720233 18 H 3.960344 2.535522 2.244232 3.096698 2.385814 19 C 4.810273 3.585748 3.729372 3.228307 4.728404 20 C 3.559502 4.817583 3.267137 2.508484 4.162680 21 O 4.786262 4.823467 3.929561 3.111679 4.832894 22 O 5.848100 3.606019 4.433302 4.008730 5.351147 23 O 3.549520 5.872444 3.608812 2.750890 4.278252 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070000 1.748011 0.000000 19 C 3.519390 3.306053 4.560721 0.000000 20 C 4.022851 4.125436 5.036547 2.182475 0.000000 21 O 4.243999 4.014812 5.312895 1.413432 1.414707 22 O 3.815529 3.324500 4.766029 1.258400 3.382588 23 O 4.741688 4.869424 5.679223 3.382104 1.258400 21 22 23 21 O 0.000000 22 O 2.339443 0.000000 23 O 2.337775 4.516303 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.637881 0.557904 -0.721084 2 6 0 1.457783 1.317785 -0.145579 3 6 0 1.419261 -1.356810 -0.023823 4 6 0 2.650316 -0.725644 -0.602699 5 1 0 3.443399 1.073918 -1.200429 6 1 0 3.489222 -1.311578 -0.915458 7 6 0 -0.549935 0.770581 -1.093735 8 1 0 -0.701516 1.290092 -2.016790 9 6 0 -0.549277 -0.760147 -1.090745 10 1 0 -0.684171 -1.283971 -2.013953 11 1 0 1.566603 -2.413944 -0.099044 12 1 0 1.647321 2.356530 -0.318737 13 6 0 1.130572 -0.759746 1.401095 14 1 0 0.092934 -0.955513 1.573959 15 1 0 1.710264 -1.180998 2.195704 16 6 0 1.472554 0.848081 1.348418 17 1 0 0.805151 1.376506 1.996678 18 1 0 2.481980 1.012761 1.662803 19 6 0 -1.709094 1.108464 -0.133278 20 6 0 -1.730701 -1.073875 -0.144423 21 8 0 -2.538603 0.024326 0.233260 22 8 0 -1.905261 2.275578 0.294432 23 8 0 -1.959554 -2.240325 0.268606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2304637 0.7095214 0.5639766 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 453.6530243820 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) = 0.121081921415 A.U. after 16 cycles Convg = 0.8426D-08 -V/T = 1.0026 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=1.24D-02 Max=1.06D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.62D-03 Max=3.51D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.76D-04 Max=9.93D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.43D-04 Max=2.02D-03 LinEq1: Iter= 4 NonCon= 69 RMS=3.03D-05 Max=4.27D-04 LinEq1: Iter= 5 NonCon= 48 RMS=6.30D-06 Max=1.14D-04 LinEq1: Iter= 6 NonCon= 4 RMS=1.25D-06 Max=1.24D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.19D-07 Max=2.03D-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 -- -1.51309 -1.43619 -1.40557 -1.35261 -1.20945 Alpha occ. eigenvalues -- -1.17473 -1.13777 -0.95161 -0.88327 -0.86849 Alpha occ. eigenvalues -- -0.82723 -0.79632 -0.67221 -0.66539 -0.65768 Alpha occ. eigenvalues -- -0.63466 -0.62955 -0.59033 -0.57328 -0.54870 Alpha occ. eigenvalues -- -0.53558 -0.53305 -0.52280 -0.52069 -0.50803 Alpha occ. eigenvalues -- -0.48639 -0.46447 -0.45215 -0.44741 -0.43423 Alpha occ. eigenvalues -- -0.42011 -0.41767 -0.37776 -0.34732 Alpha virt. eigenvalues -- -0.04070 -0.03618 0.02198 0.03948 0.04493 Alpha virt. eigenvalues -- 0.05661 0.09347 0.10556 0.11208 0.11554 Alpha virt. eigenvalues -- 0.12063 0.12507 0.12641 0.13312 0.14168 Alpha virt. eigenvalues -- 0.14822 0.15356 0.15528 0.16216 0.16428 Alpha virt. eigenvalues -- 0.16504 0.16667 0.17123 0.18027 0.18867 Alpha virt. eigenvalues -- 0.18890 0.21976 0.22219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157877 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.018805 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.009289 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163863 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863984 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859800 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165956 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849895 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.184785 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849599 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.879716 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880586 13 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.148326 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.899262 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.894329 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.153526 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892267 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.907069 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 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 C 3.729645 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.733212 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.191744 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.282147 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.284319 Mulliken atomic charges: 1 1 C -0.157877 2 C -0.018805 3 C -0.009289 4 C -0.163863 5 H 0.136016 6 H 0.140200 7 C -0.165956 8 H 0.150105 9 C -0.184785 10 H 0.150401 11 H 0.120284 12 H 0.119414 13 C -0.148326 14 H 0.100738 15 H 0.105671 16 C -0.153526 17 H 0.107733 18 H 0.092931 19 C 0.270355 20 C 0.266788 21 O -0.191744 22 O -0.282147 23 O -0.284319 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021861 2 C 0.100609 3 C 0.110995 4 C -0.023663 7 C -0.015851 9 C -0.034384 13 C 0.058083 16 C 0.047139 19 C 0.270355 20 C 0.266788 21 O -0.191744 22 O -0.282147 23 O -0.284319 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157877 2 C -0.018805 3 C -0.009289 4 C -0.163863 5 H 0.136016 6 H 0.140200 7 C -0.165956 8 H 0.150105 9 C -0.184785 10 H 0.150401 11 H 0.120284 12 H 0.119414 13 C -0.148326 14 H 0.100738 15 H 0.105671 16 C -0.153526 17 H 0.107733 18 H 0.092931 19 C 0.270355 20 C 0.266788 21 O -0.191744 22 O -0.282147 23 O -0.284319 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021861 2 C 0.100609 3 C 0.110995 4 C -0.023663 5 H 0.000000 6 H 0.000000 7 C -0.015851 8 H 0.000000 9 C -0.034384 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.058083 14 H 0.000000 15 H 0.000000 16 C 0.047139 17 H 0.000000 18 H 0.000000 19 C 0.270355 20 C 0.266788 21 O -0.191744 22 O -0.282147 23 O -0.284319 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6352 Y= -0.0394 Z= -1.8235 Tot= 5.9230 N-N= 4.536530243820D+02 E-N=-8.105749048566D+02 KE=-4.649735139068D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.338 0.123 105.861 8.538 -1.881 51.937 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 0.056159180 -0.088916937 -0.007533320 2 6 -0.011594795 0.051918137 0.013918207 3 6 -0.005202562 -0.044917931 0.027183409 4 6 0.056092717 0.082242429 0.008423506 5 1 -0.011990674 -0.020317016 -0.007713180 6 1 -0.012680218 0.019644767 -0.006830166 7 6 -0.017940757 0.064801277 0.058973980 8 1 -0.016822604 -0.014097335 -0.013623426 9 6 -0.003503555 -0.062576277 0.062072989 10 1 -0.017287955 0.012071871 -0.013296315 11 1 0.021154464 0.025887257 -0.004198074 12 1 0.020938859 -0.024267532 -0.004815244 13 6 -0.022191598 -0.059799467 -0.076586902 14 1 0.032943654 -0.000452570 0.007785262 15 1 -0.020082704 0.015046687 0.016651594 16 6 0.036197954 0.059663878 -0.066351086 17 1 0.023789695 -0.012502081 0.011431097 18 1 -0.029847818 -0.002193913 0.017760709 19 6 -0.017057360 -0.083825332 0.010672842 20 6 -0.021781521 0.083756488 0.004297960 21 8 -0.050272303 -0.001270260 -0.008857679 22 8 0.003566917 0.073480555 -0.017328429 23 8 0.007412984 -0.073376695 -0.012037733 ------------------------------------------------------------------- Cartesian Forces: Max 0.088916937 RMS 0.037981005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082849033 RMS 0.019345465 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 --- -0.04199 -0.00756 0.00045 0.00372 0.00617 Eigenvalues --- 0.00743 0.01055 0.01184 0.01591 0.01755 Eigenvalues --- 0.01863 0.02089 0.02331 0.02680 0.02829 Eigenvalues --- 0.02922 0.03206 0.03266 0.03359 0.03628 Eigenvalues --- 0.03757 0.03970 0.04003 0.04134 0.04531 Eigenvalues --- 0.04966 0.05521 0.05978 0.06359 0.06564 Eigenvalues --- 0.07923 0.10253 0.10695 0.11083 0.11315 Eigenvalues --- 0.12574 0.13586 0.15426 0.16257 0.17553 Eigenvalues --- 0.17882 0.24649 0.25073 0.25628 0.29176 Eigenvalues --- 0.30835 0.31564 0.33325 0.37081 0.39646 Eigenvalues --- 0.39721 0.40322 0.40459 0.40585 0.40688 Eigenvalues --- 0.41925 0.42164 0.43720 0.44955 0.50248 Eigenvalues --- 0.85616 0.96554 0.97196 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D58 1 -0.65556 -0.64651 0.12815 -0.08647 0.08096 D6 R1 D64 D60 R7 1 0.07876 0.07541 -0.07400 -0.07270 0.07264 RFO step: Lambda0=4.944448589D-02 Lambda=-1.39423432D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.295 Iteration 1 RMS(Cart)= 0.03328992 RMS(Int)= 0.00189546 Iteration 2 RMS(Cart)= 0.00303156 RMS(Int)= 0.00041250 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00041250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86670 -0.04480 0.00000 -0.04504 -0.04515 2.82155 R2 2.43596 0.08285 0.00000 0.03647 0.03689 2.47286 R3 2.02201 0.02269 0.00000 0.01235 0.01235 2.03435 R4 4.32139 -0.07756 0.00000 -0.02888 -0.02883 4.29256 R5 2.02201 0.02125 0.00000 0.01332 0.01332 2.03532 R6 2.95962 -0.03099 0.00000 -0.02376 -0.02408 2.93554 R7 2.83394 -0.04430 0.00000 -0.05330 -0.05281 2.78112 R8 4.37890 -0.07383 0.00000 0.22195 0.22163 4.60052 R9 2.02201 0.02191 0.00000 0.01201 0.01201 2.03402 R10 2.97007 -0.04261 0.00000 -0.04358 -0.04307 2.92699 R11 2.02201 0.02216 0.00000 0.01229 0.01229 2.03430 R12 2.02201 0.01713 0.00000 0.01040 0.01040 2.03240 R13 2.89266 -0.03280 0.00000 -0.06446 -0.06491 2.82776 R14 2.91551 -0.03109 0.00000 -0.01468 -0.01480 2.90070 R15 2.02201 0.01661 0.00000 0.00787 0.00787 2.02987 R16 2.92127 -0.03260 0.00000 -0.02910 -0.02893 2.89234 R17 2.02201 0.03256 0.00000 0.01962 0.01962 2.04163 R18 2.02201 0.02883 0.00000 0.01839 0.01839 2.04039 R19 3.10791 -0.03700 0.00000 -0.04223 -0.04215 3.06576 R20 2.02201 0.02847 0.00000 0.01690 0.01690 2.03891 R21 2.02201 0.03414 0.00000 0.01951 0.01951 2.04151 R22 2.67100 -0.02910 0.00000 -0.00973 -0.00993 2.66107 R23 2.37803 -0.07228 0.00000 -0.02028 -0.02028 2.35775 R24 2.67341 -0.03021 0.00000 -0.00353 -0.00350 2.66991 R25 2.37803 -0.07135 0.00000 -0.01955 -0.01955 2.35848 A1 2.06172 -0.01189 0.00000 0.00404 0.00362 2.06534 A2 2.11066 -0.00418 0.00000 -0.00267 -0.00247 2.10819 A3 2.11073 0.01603 0.00000 -0.00141 -0.00120 2.10953 A4 1.98868 -0.00660 0.00000 0.00283 0.00333 1.99201 A5 1.86198 0.00028 0.00000 0.01000 0.01020 1.87218 A6 1.77657 0.01610 0.00000 0.02669 0.02567 1.80225 A7 1.89729 -0.00155 0.00000 -0.02257 -0.02307 1.87422 A8 1.90926 -0.01795 0.00000 -0.01967 -0.01922 1.89004 A9 2.03069 0.01093 0.00000 0.00709 0.00660 2.03729 A10 1.99464 -0.00586 0.00000 -0.03894 -0.03835 1.95630 A11 1.85005 0.00244 0.00000 0.03032 0.02918 1.87923 A12 1.91862 0.01074 0.00000 0.03566 0.03371 1.95233 A13 1.91666 -0.00168 0.00000 -0.00247 -0.00195 1.91471 A14 1.73511 -0.01544 0.00000 -0.05331 -0.05299 1.68212 A15 2.05369 0.00877 0.00000 0.02153 0.01990 2.07360 A16 2.03377 -0.00651 0.00000 0.00209 0.00222 2.03599 A17 2.12466 0.01287 0.00000 -0.00138 -0.00148 2.12319 A18 2.12464 -0.00632 0.00000 -0.00088 -0.00098 2.12366 A19 1.94537 -0.00656 0.00000 -0.03203 -0.03213 1.91324 A20 1.81121 0.00930 0.00000 0.02628 0.02621 1.83742 A21 1.92742 -0.01529 0.00000 -0.03333 -0.03356 1.89387 A22 2.07976 0.00171 0.00000 0.01125 0.01129 2.09104 A23 1.90104 0.00516 0.00000 0.01466 0.01363 1.91467 A24 1.79067 0.00467 0.00000 0.01231 0.01276 1.80343 A25 1.83253 0.00629 0.00000 -0.02191 -0.02243 1.81010 A26 1.95877 -0.00433 0.00000 -0.01605 -0.01539 1.94337 A27 1.89139 -0.01625 0.00000 -0.02827 -0.02796 1.86343 A28 2.08038 0.00178 0.00000 0.02429 0.02372 2.10410 A29 1.77605 0.00760 0.00000 0.01946 0.01918 1.79523 A30 1.90973 0.00374 0.00000 0.01991 0.01877 1.92850 A31 1.82874 0.00031 0.00000 0.00813 0.00805 1.83679 A32 2.00888 -0.00847 0.00000 -0.01472 -0.01477 1.99411 A33 1.87984 0.01449 0.00000 0.01222 0.01248 1.89232 A34 1.91068 0.00376 0.00000 -0.00020 -0.00014 1.91054 A35 1.96675 -0.01185 0.00000 -0.00749 -0.00743 1.95932 A36 1.87131 0.00109 0.00000 0.00162 0.00139 1.87271 A37 1.89841 0.00610 0.00000 0.00949 0.00934 1.90775 A38 2.00859 -0.00291 0.00000 -0.00832 -0.00828 2.00031 A39 1.81627 0.00114 0.00000 0.00484 0.00489 1.82116 A40 1.91102 -0.00375 0.00000 0.00016 0.00055 1.91156 A41 1.91476 -0.00234 0.00000 -0.00619 -0.00654 1.90822 A42 1.91178 0.00195 0.00000 -0.00001 -0.00004 1.91174 A43 2.02016 -0.01551 0.00000 -0.02376 -0.02393 1.99622 A44 2.13155 0.03388 0.00000 0.03608 0.03617 2.16772 A45 2.13147 -0.01836 0.00000 -0.01232 -0.01223 2.11924 A46 2.02899 -0.01666 0.00000 -0.02432 -0.02411 2.00487 A47 2.12707 0.03463 0.00000 0.04174 0.04161 2.16868 A48 2.12713 -0.01797 0.00000 -0.01744 -0.01757 2.10955 A49 1.76302 0.02033 0.00000 0.01600 0.01571 1.77873 D1 -1.07557 -0.00266 0.00000 -0.03896 -0.03919 -1.11476 D2 3.11389 0.00306 0.00000 -0.01933 -0.01934 3.09455 D3 0.97752 -0.01729 0.00000 -0.04475 -0.04471 0.93281 D4 2.07975 0.00118 0.00000 -0.03596 -0.03610 2.04365 D5 -0.01397 0.00690 0.00000 -0.01633 -0.01625 -0.03022 D6 -2.15034 -0.01345 0.00000 -0.04174 -0.04162 -2.19197 D7 0.10453 0.00053 0.00000 0.00382 0.00397 0.10850 D8 -3.05334 0.00328 0.00000 -0.00778 -0.00771 -3.06105 D9 -3.05079 -0.00348 0.00000 0.00081 0.00087 -3.04992 D10 0.07452 -0.00073 0.00000 -0.01080 -0.01081 0.06371 D11 -1.42646 0.00693 0.00000 -0.00457 -0.00441 -1.43086 D12 0.83294 0.01148 0.00000 0.00765 0.00728 0.84022 D13 2.74108 0.01529 0.00000 0.02126 0.02054 2.76162 D14 0.64727 0.00205 0.00000 -0.00580 -0.00542 0.64186 D15 2.90667 0.00660 0.00000 0.00642 0.00627 2.91293 D16 -1.46838 0.01040 0.00000 0.02003 0.01953 -1.44885 D17 2.88170 0.00220 0.00000 -0.02670 -0.02573 2.85597 D18 -1.14209 0.00675 0.00000 -0.01447 -0.01405 -1.15614 D19 0.76605 0.01056 0.00000 -0.00087 -0.00078 0.76527 D20 -1.14652 0.00523 0.00000 0.02104 0.02163 -1.12489 D21 2.98562 0.00746 0.00000 0.01934 0.01955 3.00518 D22 0.89363 0.00589 0.00000 0.02068 0.02089 0.91453 D23 0.96293 -0.00191 0.00000 0.02966 0.03020 0.99313 D24 -1.18811 0.00032 0.00000 0.02796 0.02812 -1.15998 D25 3.00309 -0.00125 0.00000 0.02931 0.02946 3.03255 D26 3.12064 -0.01066 0.00000 -0.01168 -0.01128 3.10935 D27 0.96960 -0.00843 0.00000 -0.01338 -0.01336 0.95624 D28 -1.12239 -0.01000 0.00000 -0.01204 -0.01202 -1.13441 D29 0.92544 0.00201 0.00000 -0.01876 -0.01893 0.90651 D30 -2.19988 -0.00093 0.00000 -0.00715 -0.00724 -2.20711 D31 3.03874 -0.00194 0.00000 -0.02427 -0.02486 3.01387 D32 -0.08657 -0.00488 0.00000 -0.01266 -0.01318 -0.09975 D33 -1.00771 0.01764 0.00000 0.04653 0.04712 -0.96059 D34 2.15016 0.01470 0.00000 0.05815 0.05881 2.20897 D35 -0.92813 -0.00870 0.00000 -0.00299 -0.00341 -0.93154 D36 1.35690 -0.00461 0.00000 0.00008 -0.00054 1.35635 D37 -2.81546 -0.01364 0.00000 -0.00424 -0.00497 -2.82043 D38 -3.00417 -0.00675 0.00000 -0.01431 -0.01407 -3.01824 D39 -0.71914 -0.00266 0.00000 -0.01124 -0.01121 -0.73035 D40 1.39169 -0.01169 0.00000 -0.01556 -0.01564 1.37605 D41 1.11376 -0.00766 0.00000 -0.00884 -0.00807 1.10569 D42 -2.88440 -0.00357 0.00000 -0.00577 -0.00521 -2.88960 D43 -0.77357 -0.01260 0.00000 -0.01010 -0.00963 -0.78320 D44 2.77459 -0.01057 0.00000 -0.04646 -0.04700 2.72759 D45 -1.40920 -0.01056 0.00000 -0.04957 -0.05017 -1.45937 D46 0.67678 -0.00412 0.00000 -0.04802 -0.04888 0.62790 D47 0.67608 -0.00026 0.00000 0.01099 0.01112 0.68720 D48 2.77547 -0.00026 0.00000 0.00787 0.00794 2.78342 D49 -1.42172 0.00619 0.00000 0.00942 0.00923 -1.41249 D50 -1.38961 0.00824 0.00000 0.04040 0.04073 -1.34887 D51 0.70978 0.00824 0.00000 0.03728 0.03756 0.74735 D52 2.79577 0.01469 0.00000 0.03883 0.03885 2.83462 D53 0.05467 0.00090 0.00000 0.00698 0.00705 0.06172 D54 -2.15756 -0.00015 0.00000 0.03038 0.03079 -2.12677 D55 2.02502 -0.01179 0.00000 -0.02387 -0.02394 2.00108 D56 2.22977 0.00120 0.00000 -0.00578 -0.00572 2.22405 D57 0.01754 0.00016 0.00000 0.01762 0.01802 0.03556 D58 -2.08307 -0.01149 0.00000 -0.03663 -0.03670 -2.11978 D59 -1.95300 0.01248 0.00000 0.02924 0.02921 -1.92380 D60 2.11795 0.01143 0.00000 0.05264 0.05295 2.17090 D61 0.01735 -0.00021 0.00000 -0.00161 -0.00178 0.01556 D62 -2.11864 -0.00406 0.00000 -0.02051 -0.02019 -2.13883 D63 1.02541 -0.00544 0.00000 -0.02331 -0.02314 1.00227 D64 2.02276 0.01059 0.00000 0.03129 0.03178 2.05454 D65 -1.11637 0.00921 0.00000 0.02849 0.02883 -1.08754 D66 -0.19708 0.00297 0.00000 0.00262 0.00252 -0.19455 D67 2.94698 0.00158 0.00000 -0.00018 -0.00043 2.94655 D68 2.09051 0.00247 0.00000 -0.02503 -0.02548 2.06504 D69 -1.04903 0.00433 0.00000 -0.01355 -0.01389 -1.06292 D70 0.16469 -0.00218 0.00000 0.00062 0.00098 0.16566 D71 -2.97486 -0.00031 0.00000 0.01210 0.01256 -2.96229 D72 -2.05176 -0.01080 0.00000 -0.05026 -0.05051 -2.10227 D73 1.09188 -0.00893 0.00000 -0.03877 -0.03892 1.05296 D74 0.35073 0.00037 0.00000 0.02243 0.02231 0.37304 D75 2.55915 -0.00165 0.00000 0.01860 0.01870 2.57785 D76 -1.62546 -0.00303 0.00000 0.01485 0.01497 -1.61049 D77 -1.65759 -0.00237 0.00000 0.00920 0.00900 -1.64859 D78 0.55083 -0.00439 0.00000 0.00537 0.00539 0.55622 D79 2.64940 -0.00577 0.00000 0.00162 0.00166 2.65107 D80 2.52212 -0.00059 0.00000 0.01291 0.01274 2.53487 D81 -1.55264 -0.00260 0.00000 0.00908 0.00913 -1.54351 D82 0.54594 -0.00398 0.00000 0.00533 0.00540 0.55134 D83 0.28587 -0.00092 0.00000 -0.00061 -0.00041 0.28546 D84 -2.85818 0.00054 0.00000 0.00226 0.00253 -2.85565 D85 -0.27426 0.00080 0.00000 -0.00117 -0.00153 -0.27580 D86 2.86528 -0.00100 0.00000 -0.01258 -0.01261 2.85267 Item Value Threshold Converged? Maximum Force 0.082849 0.000450 NO RMS Force 0.019345 0.000300 NO Maximum Displacement 0.124145 0.001800 NO RMS Displacement 0.033884 0.001200 NO Predicted change in Energy=-2.529914D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.584727 -0.658932 -0.528376 2 6 0 -1.354544 -1.334461 -0.018811 3 6 0 -1.477764 1.341894 0.086014 4 6 0 -2.672008 0.641657 -0.413356 5 1 0 -3.386207 -1.229811 -0.965013 6 1 0 -3.563604 1.175079 -0.695103 7 6 0 0.548389 -0.745263 -1.110374 8 1 0 0.634718 -1.314601 -2.018727 9 6 0 0.522399 0.749740 -1.169159 10 1 0 0.556461 1.259777 -2.113896 11 1 0 -1.659667 2.399369 0.001162 12 1 0 -1.490543 -2.393779 -0.158020 13 6 0 -1.002193 0.773107 1.445940 14 1 0 0.046895 1.023832 1.507396 15 1 0 -1.519936 1.179190 2.302010 16 6 0 -1.252043 -0.829869 1.446792 17 1 0 -0.488566 -1.313505 2.036131 18 1 0 -2.223138 -1.040248 1.870835 19 6 0 1.745936 -1.042751 -0.197377 20 6 0 1.720575 1.145578 -0.302955 21 8 0 2.558994 0.073754 0.077062 22 8 0 2.003459 -2.167418 0.277478 23 8 0 1.962448 2.311458 0.071027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493099 0.000000 3 C 2.367731 2.681240 0.000000 4 C 1.308579 2.407575 1.471707 0.000000 5 H 1.076534 2.243637 3.370531 2.077690 0.000000 6 H 2.085569 3.411027 2.233540 1.076505 2.426482 7 C 3.187882 2.271523 3.145292 3.574960 3.966984 8 H 3.607752 2.820855 3.993680 4.163964 4.157564 9 C 3.471194 3.031519 2.434492 3.284380 4.386057 10 H 4.007790 3.843357 2.997402 3.700935 4.802355 11 H 3.238727 3.746330 1.076356 2.070317 4.133447 12 H 2.084249 1.077046 3.743656 3.267250 2.366348 13 C 2.907418 2.590654 1.548898 2.502508 3.938007 14 H 3.728471 3.139249 2.108572 3.350788 4.793527 15 H 3.538864 3.425202 2.222361 2.998237 4.467627 16 C 2.388840 1.553419 2.572784 2.764388 3.245214 17 H 3.376249 2.230055 3.439857 3.819695 4.172553 18 H 2.456087 2.100424 3.068512 2.871902 3.070945 19 C 4.360220 3.119288 4.019836 4.733087 5.192606 20 C 4.673617 3.960768 3.227879 4.422771 5.670980 21 O 5.230798 4.160294 4.231273 5.284544 6.174999 22 O 4.896568 3.472432 4.946800 5.498012 5.609937 23 O 5.464366 4.929830 3.574260 4.949853 6.497851 6 7 8 9 10 6 H 0.000000 7 C 4.557263 0.000000 8 H 5.057311 1.075502 0.000000 9 C 4.135342 1.496384 2.235148 0.000000 10 H 4.358334 2.242166 2.577325 1.074163 0.000000 11 H 2.368258 3.999967 4.810170 2.975288 3.268542 12 H 4.162065 2.789593 3.023837 3.867305 4.622137 13 C 3.362510 3.353281 4.363705 3.027155 3.916463 14 H 4.231971 3.199048 4.271692 2.732247 3.664571 15 H 3.627572 4.430108 5.434179 4.050256 4.880384 16 C 3.735083 3.128548 3.975507 3.533696 4.507306 17 H 4.807136 3.361350 4.207570 3.943719 4.993655 18 H 3.645348 4.081175 4.834388 4.470301 5.375348 19 C 5.775614 1.534986 2.150820 2.377905 3.223280 20 C 5.298792 2.366690 3.189897 1.530563 2.155855 21 O 6.268601 2.474535 3.165865 2.481480 3.196417 22 O 6.565850 2.462902 2.805942 3.577165 4.422458 23 O 5.693466 3.569147 4.390700 2.459830 2.802984 11 12 13 14 15 11 H 0.000000 12 H 4.798771 0.000000 13 C 2.272528 3.583342 0.000000 14 H 2.659548 4.100901 1.080382 0.000000 15 H 2.608114 4.338055 1.079730 1.763664 0.000000 16 C 3.561458 2.253468 1.622331 2.264314 2.199883 17 H 4.392951 2.642962 2.228472 2.455489 2.710710 18 H 3.955268 2.546565 2.226993 3.089589 2.367765 19 C 4.846209 3.507367 3.681039 3.172343 4.674386 20 C 3.618081 4.781143 3.257427 2.468480 4.157870 21 O 4.817816 4.747919 3.878785 3.042884 4.775988 22 O 5.860920 3.528306 4.364164 3.940167 5.264298 23 O 3.623855 5.840792 3.611925 2.718543 4.287926 16 17 18 19 20 16 C 0.000000 17 H 1.078945 0.000000 18 H 1.080323 1.763727 0.000000 19 C 3.425856 3.170941 4.475607 0.000000 20 C 3.974979 4.049533 5.005603 2.191022 0.000000 21 O 4.149301 3.879441 5.227563 1.408178 1.412857 22 O 3.708722 3.167367 4.655472 1.247670 3.375332 23 O 4.700384 4.796817 5.656179 3.371889 1.248055 21 22 23 21 O 0.000000 22 O 2.317680 0.000000 23 O 2.315863 4.483819 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.610629 0.568556 -0.723768 2 6 0 1.438561 1.302175 -0.160381 3 6 0 1.481399 -1.372112 0.027760 4 6 0 2.662923 -0.729925 -0.570169 5 1 0 3.400280 1.097115 -1.229733 6 1 0 3.516643 -1.302598 -0.889656 7 6 0 -0.549123 0.744483 -1.107962 8 1 0 -0.675522 1.287099 -2.027905 9 6 0 -0.575513 -0.751641 -1.117177 10 1 0 -0.687160 -1.290172 -2.039860 11 1 0 1.623024 -2.437418 -0.032314 12 1 0 1.599569 2.351159 -0.344062 13 6 0 1.113519 -0.743988 1.394950 14 1 0 0.063024 -0.956197 1.531522 15 1 0 1.672116 -1.140119 2.229736 16 6 0 1.414781 0.848597 1.325154 17 1 0 0.707129 1.376956 1.944984 18 1 0 2.417591 1.038742 1.679153 19 6 0 -1.674805 1.112266 -0.131357 20 6 0 -1.727346 -1.077889 -0.163518 21 8 0 -2.504202 0.033894 0.232207 22 8 0 -1.864437 2.259786 0.320215 23 8 0 -1.982218 -2.222142 0.264696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2386457 0.7170282 0.5705835 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 455.0314698809 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) = 0.955002316328E-01 A.U. after 15 cycles Convg = 0.5730D-08 -V/T = 1.0020 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 0.047966888 -0.069468047 -0.007858553 2 6 -0.014398385 0.039979190 0.012637206 3 6 -0.012835393 -0.035260534 0.026257186 4 6 0.045252847 0.064189668 0.007288786 5 1 -0.008115666 -0.015616055 -0.008254546 6 1 -0.009391905 0.015272262 -0.007411346 7 6 -0.012855514 0.054687635 0.046035244 8 1 -0.018189313 -0.012950242 -0.009760256 9 6 0.002302810 -0.054292403 0.049164756 10 1 -0.018781024 0.011132449 -0.009676879 11 1 0.021285966 0.021116035 -0.003601348 12 1 0.021075185 -0.019344360 -0.003502874 13 6 -0.016101578 -0.051216056 -0.064398865 14 1 0.026249305 -0.000307527 0.007099366 15 1 -0.015474973 0.012494722 0.013622834 16 6 0.030183253 0.052011782 -0.054809980 17 1 0.019362379 -0.010052448 0.008032393 18 1 -0.022563383 -0.002561317 0.015929915 19 6 -0.017862927 -0.066730918 0.008755596 20 6 -0.019540950 0.067626471 0.002161005 21 8 -0.039532236 -0.000379477 -0.005437642 22 8 0.005489904 0.054478057 -0.013713209 23 8 0.006474710 -0.054808886 -0.008558789 ------------------------------------------------------------------- Cartesian Forces: Max 0.069468047 RMS 0.030872749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066874833 RMS 0.015729651 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 --- -0.05349 -0.00594 0.00045 0.00373 0.00622 Eigenvalues --- 0.00742 0.01054 0.01188 0.01600 0.01755 Eigenvalues --- 0.01862 0.02086 0.02330 0.02683 0.02831 Eigenvalues --- 0.02928 0.03210 0.03269 0.03358 0.03629 Eigenvalues --- 0.03777 0.03969 0.04000 0.04172 0.04527 Eigenvalues --- 0.04965 0.05530 0.05989 0.06370 0.06564 Eigenvalues --- 0.07922 0.10227 0.10693 0.11085 0.11315 Eigenvalues --- 0.12568 0.13584 0.15419 0.16298 0.17597 Eigenvalues --- 0.17868 0.24658 0.25073 0.25606 0.29175 Eigenvalues --- 0.30831 0.31553 0.33323 0.37068 0.39646 Eigenvalues --- 0.39721 0.40322 0.40460 0.40585 0.40689 Eigenvalues --- 0.41925 0.42153 0.43718 0.44950 0.50255 Eigenvalues --- 0.85355 0.96554 0.97219 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D58 1 -0.69323 -0.59119 0.12965 -0.09549 0.08211 D6 R7 D60 R1 D46 1 0.08137 0.08044 -0.08027 0.07993 0.07497 RFO step: Lambda0=3.054434619D-02 Lambda=-1.13976036D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.03930826 RMS(Int)= 0.00122989 Iteration 2 RMS(Cart)= 0.00175081 RMS(Int)= 0.00045541 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00045541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82155 -0.03664 0.00000 -0.04233 -0.04244 2.77911 R2 2.47286 0.06545 0.00000 0.03652 0.03705 2.50991 R3 2.03435 0.01767 0.00000 0.01102 0.01102 2.04537 R4 4.29256 -0.06687 0.00000 -0.09041 -0.09029 4.20226 R5 2.03532 0.01682 0.00000 0.01254 0.01254 2.04786 R6 2.93554 -0.02483 0.00000 -0.02036 -0.02077 2.91477 R7 2.78112 -0.03573 0.00000 -0.05102 -0.05045 2.73067 R8 4.60052 -0.06067 0.00000 0.20931 0.20890 4.80943 R9 2.03402 0.01743 0.00000 0.01107 0.01107 2.04509 R10 2.92699 -0.03328 0.00000 -0.03725 -0.03670 2.89029 R11 2.03430 0.01729 0.00000 0.01099 0.01099 2.04529 R12 2.03240 0.01364 0.00000 0.00991 0.00991 2.04232 R13 2.82776 -0.02718 0.00000 -0.05796 -0.05844 2.76931 R14 2.90070 -0.02404 0.00000 -0.01096 -0.01111 2.88959 R15 2.02987 0.01320 0.00000 0.00697 0.00697 2.03685 R16 2.89234 -0.02520 0.00000 -0.02644 -0.02625 2.86609 R17 2.04163 0.02582 0.00000 0.01814 0.01814 2.05976 R18 2.04039 0.02292 0.00000 0.01721 0.01721 2.05760 R19 3.06576 -0.03110 0.00000 -0.04076 -0.04074 3.02502 R20 2.03891 0.02259 0.00000 0.01581 0.01581 2.05472 R21 2.04151 0.02703 0.00000 0.01789 0.01789 2.05940 R22 2.66107 -0.02137 0.00000 -0.00822 -0.00841 2.65266 R23 2.35775 -0.05319 0.00000 -0.01642 -0.01642 2.34133 R24 2.66991 -0.02221 0.00000 -0.00054 -0.00047 2.66944 R25 2.35848 -0.05251 0.00000 -0.01578 -0.01578 2.34270 A1 2.06534 -0.00958 0.00000 0.00390 0.00348 2.06881 A2 2.10819 -0.00302 0.00000 -0.00159 -0.00138 2.10682 A3 2.10953 0.01255 0.00000 -0.00238 -0.00217 2.10736 A4 1.99201 -0.00693 0.00000 0.00359 0.00402 1.99602 A5 1.87218 0.00143 0.00000 0.01088 0.01122 1.88340 A6 1.80225 0.01440 0.00000 0.02580 0.02468 1.82693 A7 1.87422 -0.00237 0.00000 -0.02558 -0.02616 1.84805 A8 1.89004 -0.01480 0.00000 -0.01492 -0.01437 1.87566 A9 2.03729 0.00865 0.00000 0.00286 0.00238 2.03966 A10 1.95630 -0.00662 0.00000 -0.04677 -0.04610 1.91020 A11 1.87923 0.00297 0.00000 0.03092 0.02981 1.90904 A12 1.95233 0.00940 0.00000 0.03477 0.03247 1.98480 A13 1.91471 -0.00171 0.00000 0.00277 0.00323 1.91793 A14 1.68212 -0.01321 0.00000 -0.05387 -0.05345 1.62867 A15 2.07360 0.00648 0.00000 0.01706 0.01538 2.08897 A16 2.03599 -0.00485 0.00000 0.00227 0.00247 2.03846 A17 2.12319 0.00990 0.00000 -0.00232 -0.00245 2.12074 A18 2.12366 -0.00500 0.00000 -0.00023 -0.00036 2.12330 A19 1.91324 -0.00707 0.00000 -0.03531 -0.03543 1.87781 A20 1.83742 0.00816 0.00000 0.03308 0.03303 1.87045 A21 1.89387 -0.01373 0.00000 -0.03476 -0.03504 1.85883 A22 2.09104 0.00211 0.00000 0.00908 0.00915 2.10020 A23 1.91467 0.00452 0.00000 0.01383 0.01274 1.92741 A24 1.80343 0.00463 0.00000 0.01154 0.01209 1.81552 A25 1.81010 0.00467 0.00000 -0.02713 -0.02776 1.78234 A26 1.94337 -0.00444 0.00000 -0.01292 -0.01221 1.93116 A27 1.86343 -0.01428 0.00000 -0.02694 -0.02651 1.83692 A28 2.10410 0.00214 0.00000 0.02341 0.02278 2.12689 A29 1.79523 0.00701 0.00000 0.01882 0.01845 1.81368 A30 1.92850 0.00324 0.00000 0.01887 0.01776 1.94626 A31 1.83679 0.00098 0.00000 0.00996 0.00983 1.84662 A32 1.99411 -0.00739 0.00000 -0.01620 -0.01626 1.97785 A33 1.89232 0.01199 0.00000 0.01151 0.01186 1.90418 A34 1.91054 0.00255 0.00000 -0.00148 -0.00140 1.90914 A35 1.95932 -0.00978 0.00000 -0.00751 -0.00746 1.95185 A36 1.87271 0.00117 0.00000 0.00324 0.00296 1.87567 A37 1.90775 0.00547 0.00000 0.00937 0.00924 1.91700 A38 2.00031 -0.00271 0.00000 -0.00979 -0.00973 1.99057 A39 1.82116 0.00105 0.00000 0.00583 0.00585 1.82701 A40 1.91156 -0.00266 0.00000 0.00160 0.00198 1.91355 A41 1.90822 -0.00236 0.00000 -0.00661 -0.00696 1.90126 A42 1.91174 0.00132 0.00000 -0.00046 -0.00048 1.91127 A43 1.99622 -0.01361 0.00000 -0.02297 -0.02319 1.97303 A44 2.16772 0.02885 0.00000 0.03482 0.03493 2.20265 A45 2.11924 -0.01524 0.00000 -0.01185 -0.01174 2.10750 A46 2.00487 -0.01452 0.00000 -0.02335 -0.02313 1.98175 A47 2.16868 0.02953 0.00000 0.04120 0.04106 2.20974 A48 2.10955 -0.01503 0.00000 -0.01799 -0.01814 2.09142 A49 1.77873 0.01688 0.00000 0.01551 0.01525 1.79398 D1 -1.11476 -0.00354 0.00000 -0.04503 -0.04531 -1.16007 D2 3.09455 0.00262 0.00000 -0.02265 -0.02264 3.07191 D3 0.93281 -0.01577 0.00000 -0.04505 -0.04497 0.88784 D4 2.04365 -0.00059 0.00000 -0.04078 -0.04098 2.00267 D5 -0.03022 0.00557 0.00000 -0.01839 -0.01831 -0.04853 D6 -2.19197 -0.01282 0.00000 -0.04080 -0.04064 -2.23260 D7 0.10850 0.00036 0.00000 0.00249 0.00264 0.11114 D8 -3.06105 0.00226 0.00000 -0.00841 -0.00837 -3.06942 D9 -3.04992 -0.00274 0.00000 -0.00176 -0.00168 -3.05161 D10 0.06371 -0.00085 0.00000 -0.01266 -0.01269 0.05102 D11 -1.43086 0.00630 0.00000 -0.00270 -0.00253 -1.43339 D12 0.84022 0.00996 0.00000 0.00846 0.00800 0.84822 D13 2.76162 0.01326 0.00000 0.02227 0.02140 2.78302 D14 0.64186 0.00230 0.00000 -0.00439 -0.00393 0.63792 D15 2.91293 0.00596 0.00000 0.00677 0.00660 2.91953 D16 -1.44885 0.00925 0.00000 0.02058 0.02000 -1.42885 D17 2.85597 0.00196 0.00000 -0.02698 -0.02596 2.83001 D18 -1.15614 0.00562 0.00000 -0.01581 -0.01543 -1.17157 D19 0.76527 0.00891 0.00000 -0.00200 -0.00203 0.76324 D20 -1.12489 0.00651 0.00000 0.02261 0.02314 -1.10175 D21 3.00518 0.00770 0.00000 0.02026 0.02041 3.02559 D22 0.91453 0.00687 0.00000 0.02235 0.02250 0.93703 D23 0.99313 -0.00093 0.00000 0.03333 0.03388 1.02701 D24 -1.15998 0.00026 0.00000 0.03098 0.03115 -1.12883 D25 3.03255 -0.00057 0.00000 0.03308 0.03324 3.06579 D26 3.10935 -0.00975 0.00000 -0.01015 -0.00968 3.09967 D27 0.95624 -0.00856 0.00000 -0.01249 -0.01241 0.94383 D28 -1.13441 -0.00939 0.00000 -0.01040 -0.01032 -1.14473 D29 0.90651 0.00215 0.00000 -0.02086 -0.02106 0.88545 D30 -2.20711 0.00000 0.00000 -0.00992 -0.01001 -2.21712 D31 3.01387 -0.00206 0.00000 -0.02560 -0.02633 2.98754 D32 -0.09975 -0.00421 0.00000 -0.01465 -0.01527 -0.11502 D33 -0.96059 0.01657 0.00000 0.05063 0.05124 -0.90935 D34 2.20897 0.01442 0.00000 0.06157 0.06230 2.27127 D35 -0.93154 -0.00777 0.00000 -0.00535 -0.00584 -0.93738 D36 1.35635 -0.00460 0.00000 -0.00422 -0.00492 1.35143 D37 -2.82043 -0.01228 0.00000 -0.00575 -0.00663 -2.82706 D38 -3.01824 -0.00610 0.00000 -0.01600 -0.01580 -3.03404 D39 -0.73035 -0.00294 0.00000 -0.01487 -0.01488 -0.74523 D40 1.37605 -0.01061 0.00000 -0.01640 -0.01659 1.35946 D41 1.10569 -0.00609 0.00000 -0.00904 -0.00798 1.09771 D42 -2.88960 -0.00292 0.00000 -0.00791 -0.00706 -2.89667 D43 -0.78320 -0.01060 0.00000 -0.00943 -0.00877 -0.79197 D44 2.72759 -0.01083 0.00000 -0.05002 -0.05053 2.67706 D45 -1.45937 -0.01127 0.00000 -0.05443 -0.05502 -1.51440 D46 0.62790 -0.00603 0.00000 -0.05253 -0.05340 0.57450 D47 0.68720 0.00023 0.00000 0.01853 0.01875 0.70595 D48 2.78342 -0.00021 0.00000 0.01412 0.01425 2.79767 D49 -1.41249 0.00503 0.00000 0.01601 0.01588 -1.39661 D50 -1.34887 0.00857 0.00000 0.04450 0.04472 -1.30415 D51 0.74735 0.00813 0.00000 0.04009 0.04023 0.78758 D52 2.83462 0.01337 0.00000 0.04199 0.04186 2.87648 D53 0.06172 0.00099 0.00000 0.00877 0.00881 0.07053 D54 -2.12677 0.00132 0.00000 0.03394 0.03439 -2.09238 D55 2.00108 -0.01046 0.00000 -0.02303 -0.02309 1.97799 D56 2.22405 0.00003 0.00000 -0.00371 -0.00366 2.22040 D57 0.03556 0.00036 0.00000 0.02145 0.02193 0.05749 D58 -2.11978 -0.01142 0.00000 -0.03552 -0.03555 -2.15533 D59 -1.92380 0.01118 0.00000 0.02994 0.02983 -1.89397 D60 2.17090 0.01152 0.00000 0.05511 0.05541 2.22631 D61 0.01556 -0.00026 0.00000 -0.00186 -0.00207 0.01349 D62 -2.13883 -0.00341 0.00000 -0.02661 -0.02629 -2.16512 D63 1.00227 -0.00487 0.00000 -0.02896 -0.02881 0.97346 D64 2.05454 0.01080 0.00000 0.02912 0.02962 2.08416 D65 -1.08754 0.00935 0.00000 0.02677 0.02710 -1.06045 D66 -0.19455 0.00255 0.00000 0.00235 0.00229 -0.19226 D67 2.94655 0.00109 0.00000 0.00000 -0.00023 2.94632 D68 2.06504 0.00123 0.00000 -0.03054 -0.03104 2.03400 D69 -1.06292 0.00328 0.00000 -0.01832 -0.01872 -1.08164 D70 0.16566 -0.00177 0.00000 0.00110 0.00148 0.16714 D71 -2.96229 0.00028 0.00000 0.01332 0.01380 -2.94850 D72 -2.10227 -0.01114 0.00000 -0.05200 -0.05218 -2.15445 D73 1.05296 -0.00909 0.00000 -0.03977 -0.03986 1.01310 D74 0.37304 0.00031 0.00000 0.02362 0.02345 0.39649 D75 2.57785 -0.00116 0.00000 0.01884 0.01894 2.59679 D76 -1.61049 -0.00261 0.00000 0.01521 0.01531 -1.59518 D77 -1.64859 -0.00272 0.00000 0.00863 0.00839 -1.64020 D78 0.55622 -0.00418 0.00000 0.00386 0.00387 0.56009 D79 2.65107 -0.00563 0.00000 0.00022 0.00024 2.65131 D80 2.53487 -0.00076 0.00000 0.01284 0.01264 2.54751 D81 -1.54351 -0.00223 0.00000 0.00807 0.00813 -1.53538 D82 0.55134 -0.00368 0.00000 0.00443 0.00450 0.55584 D83 0.28546 -0.00087 0.00000 -0.00016 0.00002 0.28548 D84 -2.85565 0.00052 0.00000 0.00210 0.00237 -2.85328 D85 -0.27580 0.00072 0.00000 -0.00174 -0.00212 -0.27791 D86 2.85267 -0.00088 0.00000 -0.01300 -0.01300 2.83966 Item Value Threshold Converged? Maximum Force 0.066875 0.000450 NO RMS Force 0.015730 0.000300 NO Maximum Displacement 0.146468 0.001800 NO RMS Displacement 0.039698 0.001200 NO Predicted change in Energy=-2.617136D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552412 -0.660372 -0.547630 2 6 0 -1.335738 -1.309708 -0.036886 3 6 0 -1.539188 1.363225 0.131317 4 6 0 -2.680376 0.653310 -0.399497 5 1 0 -3.335005 -1.243183 -1.016020 6 1 0 -3.583083 1.170870 -0.697282 7 6 0 0.528595 -0.732542 -1.102800 8 1 0 0.591725 -1.333215 -1.999027 9 6 0 0.541963 0.730268 -1.189817 10 1 0 0.561429 1.243723 -2.137315 11 1 0 -1.712681 2.428836 0.056741 12 1 0 -1.442034 -2.378276 -0.182581 13 6 0 -0.999313 0.773005 1.434955 14 1 0 0.056527 1.041688 1.467616 15 1 0 -1.498198 1.159448 2.322278 16 6 0 -1.209575 -0.813807 1.418193 17 1 0 -0.413768 -1.293854 1.982540 18 1 0 -2.171327 -1.047910 1.874121 19 6 0 1.686978 -1.058156 -0.159249 20 6 0 1.710379 1.137202 -0.312605 21 8 0 2.508541 0.048992 0.104759 22 8 0 1.925951 -2.160780 0.352788 23 8 0 1.985945 2.285035 0.066084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470643 0.000000 3 C 2.362739 2.685937 0.000000 4 C 1.328186 2.406861 1.445009 0.000000 5 H 1.082363 2.227150 3.366705 2.098887 0.000000 6 H 2.106686 3.411737 2.213839 1.082323 2.447609 7 C 3.131457 2.223743 3.192336 3.565490 3.898165 8 H 3.527729 2.750575 4.043506 4.148665 4.048904 9 C 3.452744 3.002751 2.545038 3.318735 4.353803 10 H 3.981041 3.811963 3.094117 3.725305 4.756491 11 H 3.257855 3.758665 1.082215 2.072940 4.155295 12 H 2.077833 1.083680 3.755901 3.281928 2.359321 13 C 2.897814 2.572391 1.529476 2.491087 3.940526 14 H 3.710092 3.119454 2.106036 3.335804 4.784514 15 H 3.558017 3.418886 2.200800 3.010280 4.504523 16 C 2.385626 1.542430 2.550326 2.760378 3.259940 17 H 3.372960 2.219992 3.428362 3.821396 4.186593 18 H 2.481992 2.102069 3.041470 2.884895 3.121728 19 C 4.275687 3.035632 4.044213 4.696873 5.097902 20 C 4.632267 3.916915 3.287528 4.418194 5.622894 21 O 5.151898 4.079781 4.255822 5.248270 6.088752 22 O 4.808088 3.393344 4.947206 5.450072 5.513010 23 O 5.445067 4.895545 3.644249 4.965264 6.475476 6 7 8 9 10 6 H 0.000000 7 C 4.548991 0.000000 8 H 5.039246 1.080748 0.000000 9 C 4.177646 1.465457 2.217038 0.000000 10 H 4.388164 2.230902 2.580824 1.077853 0.000000 11 H 2.376853 4.045017 4.867186 3.085849 3.374900 12 H 4.176774 2.727383 2.920240 3.822802 4.577524 13 C 3.373514 3.322857 4.331258 3.044140 3.926653 14 H 4.236771 3.158763 4.236061 2.719299 3.645720 15 H 3.669417 4.406663 5.408773 4.084271 4.912957 16 C 3.748029 3.063209 3.897674 3.500539 4.473425 17 H 4.827098 3.274514 4.106756 3.882569 4.935941 18 H 3.678064 4.031265 4.766249 4.462239 5.367603 19 C 5.747311 1.529106 2.158708 2.360421 3.237013 20 C 5.307528 2.348822 3.193488 1.516672 2.158935 21 O 6.245780 2.447281 3.163953 2.451019 3.200864 22 O 6.523189 2.472085 2.827730 3.557135 4.433191 23 O 5.730460 3.549074 4.393207 2.465699 2.822861 11 12 13 14 15 11 H 0.000000 12 H 4.820669 0.000000 13 C 2.269393 3.569733 0.000000 14 H 2.654213 4.082277 1.089979 0.000000 15 H 2.605765 4.335085 1.088837 1.778056 0.000000 16 C 3.552661 2.250350 1.600770 2.246847 2.189614 17 H 4.387972 2.630789 2.216895 2.437433 2.703720 18 H 3.949809 2.555732 2.209574 3.081396 2.350825 19 C 4.874776 3.396171 3.620884 3.116794 4.606636 20 C 3.677237 4.723685 3.244848 2.431777 4.151876 21 O 4.846099 4.645561 3.820819 2.975769 4.712161 22 O 5.864458 3.417199 4.281980 3.872130 5.160195 23 O 3.701433 5.793042 3.615496 2.689398 4.300769 16 17 18 19 20 16 C 0.000000 17 H 1.087310 0.000000 18 H 1.089790 1.777993 0.000000 19 C 3.307273 3.009310 4.361332 0.000000 20 C 3.915129 3.961026 4.962271 2.200832 0.000000 21 O 4.036573 3.724136 5.122012 1.403725 1.412606 22 O 3.575046 2.980258 4.510058 1.238980 3.371336 23 O 4.652136 4.715917 5.626761 3.364086 1.239702 21 22 23 21 O 0.000000 22 O 2.298700 0.000000 23 O 2.296625 4.455454 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570194 0.576415 -0.729862 2 6 0 1.402398 1.282160 -0.181257 3 6 0 1.540778 -1.386639 0.088219 4 6 0 2.669779 -0.733417 -0.533641 5 1 0 3.341262 1.115988 -1.264489 6 1 0 3.539761 -1.289489 -0.858200 7 6 0 -0.533820 0.718382 -1.118404 8 1 0 -0.630226 1.283795 -2.034389 9 6 0 -0.592556 -0.745695 -1.142755 10 1 0 -0.679117 -1.296381 -2.065262 11 1 0 1.680241 -2.459124 0.049308 12 1 0 1.529962 2.340261 -0.377504 13 6 0 1.091099 -0.728046 1.393341 14 1 0 0.031691 -0.963385 1.494954 15 1 0 1.627852 -1.092936 2.267594 16 6 0 1.343987 0.849755 1.298170 17 1 0 0.594541 1.375978 1.884397 18 1 0 2.335814 1.073218 1.690580 19 6 0 -1.628243 1.116642 -0.127549 20 6 0 -1.720994 -1.081442 -0.186621 21 8 0 -2.464145 0.046271 0.227440 22 8 0 -1.807607 2.245819 0.349796 23 8 0 -2.006686 -2.204168 0.254658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2465650 0.7293514 0.5803518 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 456.8833806834 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) = 0.690123778295E-01 A.U. after 16 cycles Convg = 0.6578D-08 -V/T = 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040325980 -0.055299802 -0.007417610 2 6 -0.019920871 0.028251772 0.012247542 3 6 -0.022859146 -0.025711868 0.026163293 4 6 0.035776615 0.051092462 0.006126678 5 1 -0.004741290 -0.011238657 -0.008873006 6 1 -0.006327806 0.011548988 -0.008074582 7 6 -0.005592831 0.043904820 0.032365594 8 1 -0.019311694 -0.011667837 -0.006345366 9 6 0.010015370 -0.046107400 0.035119335 10 1 -0.020009001 0.010365574 -0.006436823 11 1 0.020577693 0.016858816 -0.002706297 12 1 0.020696207 -0.014831871 -0.002327024 13 6 -0.009015142 -0.042389082 -0.053111986 14 1 0.020319560 -0.000033050 0.006684492 15 1 -0.011628750 0.010248793 0.010719688 16 6 0.024881735 0.044053861 -0.043460578 17 1 0.015399388 -0.007866811 0.005272481 18 1 -0.016296211 -0.003049324 0.013835021 19 6 -0.017672738 -0.051412902 0.007357789 20 6 -0.016904797 0.053594483 0.001365488 21 8 -0.030086090 0.000537892 -0.002147759 22 8 0.006614088 0.038368025 -0.010457671 23 8 0.005759732 -0.039216882 -0.005898696 ------------------------------------------------------------------- Cartesian Forces: Max 0.055299802 RMS 0.024772678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053440718 RMS 0.012432325 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 --- -0.06920 -0.00129 0.00047 0.00374 0.00636 Eigenvalues --- 0.00742 0.01054 0.01204 0.01623 0.01755 Eigenvalues --- 0.01861 0.02082 0.02325 0.02693 0.02834 Eigenvalues --- 0.02937 0.03211 0.03276 0.03352 0.03629 Eigenvalues --- 0.03811 0.03964 0.03993 0.04265 0.04514 Eigenvalues --- 0.04963 0.05541 0.06004 0.06397 0.06563 Eigenvalues --- 0.07914 0.10152 0.10684 0.11087 0.11311 Eigenvalues --- 0.12547 0.13575 0.15397 0.16341 0.17720 Eigenvalues --- 0.17850 0.24670 0.25071 0.25585 0.29167 Eigenvalues --- 0.30821 0.31531 0.33319 0.37065 0.39645 Eigenvalues --- 0.39721 0.40321 0.40457 0.40583 0.40692 Eigenvalues --- 0.41923 0.42144 0.43716 0.44935 0.50269 Eigenvalues --- 0.85004 0.96554 0.97251 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D60 1 0.72418 0.52428 -0.12512 0.10746 0.09024 D46 R7 D6 R1 D58 1 -0.08829 -0.08765 -0.08593 -0.08534 -0.08359 RFO step: Lambda0=1.088946622D-02 Lambda=-9.07438667D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.04163890 RMS(Int)= 0.00136136 Iteration 2 RMS(Cart)= 0.00152295 RMS(Int)= 0.00067901 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00067901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77911 -0.02946 0.00000 -0.06542 -0.06468 2.71444 R2 2.50991 0.05281 0.00000 0.03853 0.03916 2.54907 R3 2.04537 0.01332 0.00000 0.01169 0.01169 2.05706 R4 4.20226 -0.05344 0.00000 0.16491 0.16457 4.36683 R5 2.04786 0.01291 0.00000 0.01043 0.01043 2.05829 R6 2.91477 -0.01866 0.00000 -0.03790 -0.03773 2.87704 R7 2.73067 -0.02807 0.00000 -0.04475 -0.04487 2.68580 R8 4.80943 -0.04530 0.00000 -0.07648 -0.07640 4.73303 R9 2.04509 0.01349 0.00000 0.01335 0.01335 2.05844 R10 2.89029 -0.02404 0.00000 -0.02720 -0.02752 2.86277 R11 2.04529 0.01302 0.00000 0.01153 0.01153 2.05683 R12 2.04232 0.01062 0.00000 0.00717 0.00717 2.04949 R13 2.76931 -0.02061 0.00000 -0.06492 -0.06533 2.70399 R14 2.88959 -0.01744 0.00000 -0.02671 -0.02651 2.86308 R15 2.03685 0.01023 0.00000 0.00959 0.00959 2.04644 R16 2.86609 -0.01799 0.00000 -0.01534 -0.01547 2.85062 R17 2.05976 0.01988 0.00000 0.01912 0.01912 2.07888 R18 2.05760 0.01770 0.00000 0.01822 0.01822 2.07582 R19 3.02502 -0.02430 0.00000 -0.05303 -0.05313 2.97189 R20 2.05472 0.01748 0.00000 0.01769 0.01769 2.07241 R21 2.05940 0.02082 0.00000 0.02116 0.02116 2.08057 R22 2.65266 -0.01447 0.00000 0.00021 0.00024 2.65290 R23 2.34133 -0.03719 0.00000 -0.01550 -0.01550 2.32583 R24 2.66944 -0.01528 0.00000 -0.00758 -0.00782 2.66162 R25 2.34270 -0.03683 0.00000 -0.01573 -0.01573 2.32697 A1 2.06881 -0.00762 0.00000 -0.00416 -0.00423 2.06458 A2 2.10682 -0.00184 0.00000 0.00561 0.00556 2.11237 A3 2.10736 0.00942 0.00000 -0.00107 -0.00113 2.10623 A4 1.99602 -0.00710 0.00000 -0.07100 -0.07036 1.92566 A5 1.88340 0.00238 0.00000 0.04411 0.04160 1.92499 A6 1.82693 0.01291 0.00000 0.05537 0.05318 1.88011 A7 1.84805 -0.00304 0.00000 -0.01778 -0.01671 1.83134 A8 1.87566 -0.01206 0.00000 -0.03755 -0.03692 1.83874 A9 2.03966 0.00658 0.00000 0.02216 0.01933 2.05899 A10 1.91020 -0.00706 0.00000 -0.02576 -0.02601 1.88419 A11 1.90904 0.00327 0.00000 0.02787 0.02789 1.93693 A12 1.98480 0.00812 0.00000 0.02897 0.02762 2.01242 A13 1.91793 -0.00159 0.00000 -0.03203 -0.03247 1.88546 A14 1.62867 -0.01126 0.00000 -0.00568 -0.00438 1.62429 A15 2.08897 0.00433 0.00000 -0.00795 -0.00899 2.07998 A16 2.03846 -0.00342 0.00000 0.00831 0.00736 2.04582 A17 2.12074 0.00721 0.00000 -0.00495 -0.00450 2.11625 A18 2.12330 -0.00375 0.00000 -0.00365 -0.00320 2.12010 A19 1.87781 -0.00751 0.00000 -0.04399 -0.04297 1.83484 A20 1.87045 0.00705 0.00000 -0.01519 -0.01599 1.85446 A21 1.85883 -0.01198 0.00000 -0.03137 -0.03069 1.82814 A22 2.10020 0.00256 0.00000 0.03648 0.03533 2.13553 A23 1.92741 0.00403 0.00000 0.02822 0.02584 1.95325 A24 1.81552 0.00415 0.00000 0.01857 0.01808 1.83360 A25 1.78234 0.00318 0.00000 0.02805 0.02786 1.81020 A26 1.93116 -0.00458 0.00000 -0.05507 -0.05481 1.87635 A27 1.83692 -0.01216 0.00000 -0.03455 -0.03503 1.80190 A28 2.12689 0.00245 0.00000 0.02047 0.02015 2.14703 A29 1.81368 0.00611 0.00000 0.01821 0.01881 1.83250 A30 1.94626 0.00288 0.00000 0.01741 0.01526 1.96152 A31 1.84662 0.00143 0.00000 0.00999 0.01040 1.85702 A32 1.97785 -0.00635 0.00000 -0.01605 -0.01602 1.96183 A33 1.90418 0.00964 0.00000 0.01706 0.01625 1.92044 A34 1.90914 0.00148 0.00000 -0.00686 -0.00698 1.90216 A35 1.95185 -0.00773 0.00000 -0.00955 -0.00921 1.94265 A36 1.87567 0.00118 0.00000 0.00485 0.00492 1.88059 A37 1.91700 0.00489 0.00000 0.01446 0.01483 1.93183 A38 1.99057 -0.00247 0.00000 -0.00469 -0.00506 1.98552 A39 1.82701 0.00080 0.00000 -0.00271 -0.00263 1.82438 A40 1.91355 -0.00177 0.00000 0.00162 0.00179 1.91534 A41 1.90126 -0.00220 0.00000 -0.00438 -0.00480 1.89646 A42 1.91127 0.00079 0.00000 -0.00474 -0.00471 1.90655 A43 1.97303 -0.01138 0.00000 -0.02453 -0.02430 1.94873 A44 2.20265 0.02361 0.00000 0.04648 0.04634 2.24899 A45 2.10750 -0.01223 0.00000 -0.02199 -0.02213 2.08537 A46 1.98175 -0.01222 0.00000 -0.02794 -0.02812 1.95363 A47 2.20974 0.02430 0.00000 0.04339 0.04348 2.25322 A48 2.09142 -0.01212 0.00000 -0.01553 -0.01545 2.07597 A49 1.79398 0.01368 0.00000 0.02002 0.01965 1.81362 D1 -1.16007 -0.00421 0.00000 -0.00615 -0.00543 -1.16550 D2 3.07191 0.00224 0.00000 0.02877 0.03056 3.10247 D3 0.88784 -0.01434 0.00000 -0.05374 -0.05479 0.83305 D4 2.00267 -0.00222 0.00000 -0.02652 -0.02616 1.97651 D5 -0.04853 0.00424 0.00000 0.00840 0.00983 -0.03870 D6 -2.23260 -0.01235 0.00000 -0.07411 -0.07552 -2.30812 D7 0.11114 0.00020 0.00000 -0.00245 -0.00246 0.10868 D8 -3.06942 0.00134 0.00000 -0.01106 -0.01121 -3.08063 D9 -3.05161 -0.00194 0.00000 0.01801 0.01828 -3.03333 D10 0.05102 -0.00080 0.00000 0.00940 0.00953 0.06055 D11 -1.43339 0.00568 0.00000 0.02766 0.02820 -1.40519 D12 0.84822 0.00859 0.00000 0.03294 0.03328 0.88150 D13 2.78302 0.01104 0.00000 0.03347 0.03385 2.81687 D14 0.63792 0.00252 0.00000 0.02970 0.03015 0.66808 D15 2.91953 0.00543 0.00000 0.03498 0.03524 2.95477 D16 -1.42885 0.00789 0.00000 0.03551 0.03581 -1.39304 D17 2.83001 0.00165 0.00000 0.02410 0.02339 2.85340 D18 -1.17157 0.00456 0.00000 0.02938 0.02848 -1.14309 D19 0.76324 0.00702 0.00000 0.02991 0.02904 0.79228 D20 -1.10175 0.00740 0.00000 0.05409 0.05532 -1.04643 D21 3.02559 0.00774 0.00000 0.04418 0.04512 3.07071 D22 0.93703 0.00760 0.00000 0.05441 0.05538 0.99241 D23 1.02701 -0.00006 0.00000 -0.01791 -0.01786 1.00915 D24 -1.12883 0.00027 0.00000 -0.02782 -0.02807 -1.15690 D25 3.06579 0.00014 0.00000 -0.01759 -0.01780 3.04799 D26 3.09967 -0.00884 0.00000 -0.05489 -0.05489 3.04478 D27 0.94383 -0.00851 0.00000 -0.06481 -0.06509 0.87873 D28 -1.14473 -0.00864 0.00000 -0.05458 -0.05483 -1.19956 D29 0.88545 0.00234 0.00000 0.05692 0.05715 0.94259 D30 -2.21712 0.00093 0.00000 0.06558 0.06595 -2.15117 D31 2.98754 -0.00194 0.00000 0.01897 0.01819 3.00573 D32 -0.11502 -0.00335 0.00000 0.02762 0.02699 -0.08804 D33 -0.90935 0.01569 0.00000 0.06395 0.06407 -0.84528 D34 2.27127 0.01429 0.00000 0.07261 0.07287 2.34414 D35 -0.93738 -0.00693 0.00000 -0.01929 -0.01833 -0.95570 D36 1.35143 -0.00454 0.00000 -0.00859 -0.00871 1.34272 D37 -2.82706 -0.01084 0.00000 -0.03814 -0.03683 -2.86389 D38 -3.03404 -0.00558 0.00000 -0.01772 -0.01750 -3.05153 D39 -0.74523 -0.00318 0.00000 -0.00701 -0.00788 -0.75311 D40 1.35946 -0.00949 0.00000 -0.03657 -0.03600 1.32346 D41 1.09771 -0.00458 0.00000 0.00358 0.00360 1.10131 D42 -2.89667 -0.00218 0.00000 0.01429 0.01322 -2.88345 D43 -0.79197 -0.00849 0.00000 -0.01527 -0.01490 -0.80687 D44 2.67706 -0.01078 0.00000 -0.03802 -0.03809 2.63897 D45 -1.51440 -0.01165 0.00000 -0.04909 -0.04904 -1.56344 D46 0.57450 -0.00756 0.00000 -0.04146 -0.04204 0.53246 D47 0.70595 0.00076 0.00000 -0.01352 -0.01334 0.69260 D48 2.79767 -0.00012 0.00000 -0.02459 -0.02430 2.77338 D49 -1.39661 0.00397 0.00000 -0.01696 -0.01729 -1.41390 D50 -1.30415 0.00863 0.00000 0.03122 0.03090 -1.27325 D51 0.78758 0.00776 0.00000 0.02016 0.01995 0.80752 D52 2.87648 0.01185 0.00000 0.02779 0.02695 2.90343 D53 0.07053 0.00098 0.00000 -0.01516 -0.01493 0.05560 D54 -2.09238 0.00270 0.00000 0.02070 0.02106 -2.07132 D55 1.97799 -0.00913 0.00000 -0.03719 -0.03697 1.94102 D56 2.22040 -0.00112 0.00000 -0.06219 -0.06286 2.15753 D57 0.05749 0.00060 0.00000 -0.02632 -0.02687 0.03062 D58 -2.15533 -0.01123 0.00000 -0.08421 -0.08490 -2.24023 D59 -1.89397 0.00977 0.00000 0.01789 0.01803 -1.87594 D60 2.22631 0.01149 0.00000 0.05376 0.05402 2.28033 D61 0.01349 -0.00034 0.00000 -0.00413 -0.00401 0.00948 D62 -2.16512 -0.00270 0.00000 0.03550 0.03599 -2.12913 D63 0.97346 -0.00423 0.00000 0.02364 0.02405 0.99751 D64 2.08416 0.01089 0.00000 0.09078 0.09112 2.17528 D65 -1.06045 0.00936 0.00000 0.07892 0.07918 -0.98126 D66 -0.19226 0.00219 0.00000 0.01403 0.01348 -0.17878 D67 2.94632 0.00066 0.00000 0.00217 0.00154 2.94786 D68 2.03400 0.00015 0.00000 0.01970 0.01910 2.05310 D69 -1.08164 0.00222 0.00000 0.02366 0.02336 -1.05828 D70 0.16714 -0.00136 0.00000 -0.00566 -0.00552 0.16163 D71 -2.94850 0.00071 0.00000 -0.00170 -0.00126 -2.94976 D72 -2.15445 -0.01125 0.00000 -0.05833 -0.05907 -2.21352 D73 1.01310 -0.00919 0.00000 -0.05437 -0.05482 0.95828 D74 0.39649 0.00021 0.00000 -0.01884 -0.01852 0.37797 D75 2.59679 -0.00074 0.00000 -0.01349 -0.01312 2.58367 D76 -1.59518 -0.00217 0.00000 -0.02097 -0.02069 -1.61587 D77 -1.64020 -0.00300 0.00000 -0.03610 -0.03599 -1.67619 D78 0.56009 -0.00395 0.00000 -0.03075 -0.03059 0.52950 D79 2.65131 -0.00538 0.00000 -0.03823 -0.03816 2.61315 D80 2.54751 -0.00098 0.00000 -0.02509 -0.02511 2.52240 D81 -1.53538 -0.00193 0.00000 -0.01975 -0.01972 -1.55510 D82 0.55584 -0.00336 0.00000 -0.02723 -0.02729 0.52855 D83 0.28548 -0.00079 0.00000 -0.01463 -0.01412 0.27137 D84 -2.85328 0.00058 0.00000 -0.00362 -0.00357 -2.85685 D85 -0.27791 0.00062 0.00000 0.01216 0.01192 -0.26600 D86 2.83966 -0.00070 0.00000 0.00949 0.00914 2.84881 Item Value Threshold Converged? Maximum Force 0.053441 0.000450 NO RMS Force 0.012432 0.000300 NO Maximum Displacement 0.175685 0.001800 NO RMS Displacement 0.041816 0.001200 NO Predicted change in Energy=-3.038508D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533119 -0.680718 -0.551143 2 6 0 -1.384260 -1.331952 0.013938 3 6 0 -1.521889 1.345189 0.131738 4 6 0 -2.632537 0.659066 -0.430119 5 1 0 -3.305595 -1.250880 -1.064105 6 1 0 -3.508689 1.195106 -0.790251 7 6 0 0.529840 -0.712917 -1.123142 8 1 0 0.540435 -1.328772 -2.015805 9 6 0 0.517593 0.716816 -1.179266 10 1 0 0.490322 1.270602 -2.109489 11 1 0 -1.651558 2.424133 0.056939 12 1 0 -1.455705 -2.410136 -0.123078 13 6 0 -0.977879 0.754066 1.416100 14 1 0 0.092945 1.004586 1.444190 15 1 0 -1.465747 1.170078 2.308048 16 6 0 -1.201079 -0.802611 1.429615 17 1 0 -0.387428 -1.288706 1.981311 18 1 0 -2.157765 -1.016955 1.930597 19 6 0 1.666129 -1.060206 -0.183093 20 6 0 1.651269 1.152249 -0.284445 21 8 0 2.449136 0.064646 0.120905 22 8 0 1.947080 -2.147742 0.320041 23 8 0 1.923834 2.278856 0.131195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436419 0.000000 3 C 2.364997 2.683263 0.000000 4 C 1.348908 2.391555 1.421263 0.000000 5 H 1.088547 2.204604 3.369158 2.121989 0.000000 6 H 2.127821 3.397931 2.195442 1.088427 2.469634 7 C 3.116077 2.310829 3.165457 3.516142 3.873429 8 H 3.465825 2.797198 4.001898 4.066160 3.962795 9 C 3.413866 3.039446 2.504610 3.238499 4.301378 10 H 3.921388 3.846594 3.012915 3.598126 4.675434 11 H 3.284358 3.765829 1.089279 2.077260 4.183097 12 H 2.082054 1.089202 3.764543 3.301396 2.377289 13 C 2.889190 2.546109 1.514912 2.481017 3.948352 14 H 3.703756 3.112420 2.108608 3.325759 4.788397 15 H 3.569272 3.395546 2.184064 3.019949 4.540649 16 C 2.390103 1.522465 2.529910 2.764812 3.293717 17 H 3.374457 2.205924 3.412524 3.827444 4.218019 18 H 2.532386 2.090721 3.036438 2.933843 3.215661 19 C 4.232394 3.068801 4.006058 4.636319 5.052779 20 C 4.576024 3.933792 3.206145 4.314562 5.563578 21 O 5.082330 4.081280 4.172403 5.145908 6.020945 22 O 4.794090 3.443404 4.926436 5.423450 5.505525 23 O 5.393430 4.898486 3.569978 4.868194 6.421426 6 7 8 9 10 6 H 0.000000 7 C 4.478960 0.000000 8 H 4.926190 1.084544 0.000000 9 C 4.073210 1.430887 2.210147 0.000000 10 H 4.211671 2.215580 2.601545 1.082930 0.000000 11 H 2.382682 3.999021 4.815121 3.024623 3.257559 12 H 4.202099 2.796975 2.955730 3.845422 4.613100 13 C 3.386369 3.297424 4.292023 2.995622 3.853856 14 H 4.242733 3.119597 4.197186 2.673137 3.585709 15 H 3.711292 4.393302 5.381888 4.037381 4.832281 16 C 3.774088 3.085562 3.896233 3.474011 4.436700 17 H 4.857277 3.287939 4.103592 3.851030 4.904605 18 H 3.757821 4.079336 4.790783 4.453622 5.344864 19 C 5.677483 1.515075 2.167521 2.338655 3.244410 20 C 5.184867 2.332351 3.222891 1.508486 2.166239 21 O 6.132195 2.415772 3.185951 2.417981 3.204051 22 O 6.494058 2.479932 2.847022 3.535117 4.439577 23 O 5.615682 3.530905 4.420224 2.476851 2.844679 11 12 13 14 15 11 H 0.000000 12 H 4.841583 0.000000 13 C 2.256166 3.550994 0.000000 14 H 2.642512 4.063861 1.100097 0.000000 15 H 2.583538 4.327633 1.098477 1.789737 0.000000 16 C 3.535399 2.249406 1.572654 2.222761 2.175591 17 H 4.368799 2.612905 2.200230 2.403839 2.704653 18 H 3.950686 2.579035 2.189372 3.064133 2.324752 19 C 4.817186 3.401729 3.583264 3.063711 4.581331 20 C 3.555685 4.729685 3.156395 2.332029 4.054272 21 O 4.731486 4.629455 3.727903 2.861155 4.618645 22 O 5.824213 3.441532 4.263475 3.826055 5.158245 23 O 3.579113 5.785550 3.520783 2.588412 4.178198 16 17 18 19 20 16 C 0.000000 17 H 1.096670 0.000000 18 H 1.100988 1.791791 0.000000 19 C 3.299707 2.992316 4.369407 0.000000 20 C 3.859452 3.904894 4.911272 2.214825 0.000000 21 O 3.973528 3.652228 5.066397 1.403854 1.408468 22 O 3.598810 2.991269 4.552177 1.230777 3.367915 23 O 4.576725 4.635986 5.546140 3.363707 1.231378 21 22 23 21 O 0.000000 22 O 2.277362 0.000000 23 O 2.275692 4.430686 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547482 0.602551 -0.711024 2 6 0 1.447514 1.303878 -0.109766 3 6 0 1.511641 -1.372110 0.076985 4 6 0 2.613116 -0.735933 -0.557067 5 1 0 3.310319 1.134619 -1.276637 6 1 0 3.454298 -1.308241 -0.943783 7 6 0 -0.537597 0.713953 -1.135073 8 1 0 -0.573852 1.305665 -2.043257 9 6 0 -0.570351 -0.716469 -1.151229 10 1 0 -0.605192 -1.295595 -2.065634 11 1 0 1.605557 -2.456162 0.026581 12 1 0 1.543951 2.375278 -0.280538 13 6 0 1.049099 -0.730219 1.368878 14 1 0 -0.025982 -0.946710 1.455744 15 1 0 1.567709 -1.137013 2.247635 16 6 0 1.318570 0.818625 1.327524 17 1 0 0.547724 1.344242 1.903900 18 1 0 2.304631 1.016693 1.775437 19 6 0 -1.615565 1.121262 -0.151439 20 6 0 -1.671050 -1.092519 -0.190721 21 8 0 -2.415565 0.029687 0.221749 22 8 0 -1.839210 2.230065 0.333692 23 8 0 -1.956015 -2.198614 0.269326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2487003 0.7455452 0.5922047 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 458.8697625953 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) = 0.374633376607E-01 A.U. after 16 cycles Convg = 0.5320D-08 -V/T = 1.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030854606 -0.050794888 -0.004163998 2 6 -0.033442880 0.015601079 0.011280674 3 6 -0.032587926 -0.013039851 0.021853853 4 6 0.029074638 0.046995979 0.005377767 5 1 -0.001441955 -0.006778195 -0.008966390 6 1 -0.002300279 0.007694822 -0.008987240 7 6 0.007103691 0.036320791 0.015655825 8 1 -0.021288637 -0.010131299 -0.002137973 9 6 0.015957659 -0.036772200 0.016299499 10 1 -0.021781503 0.009114657 -0.002352201 11 1 0.018896665 0.011247142 -0.001660753 12 1 0.020300706 -0.009977153 -0.001635705 13 6 -0.001177604 -0.031187386 -0.039381172 14 1 0.013598401 -0.000241993 0.007563663 15 1 -0.008050069 0.008605833 0.006767969 16 6 0.022044790 0.031076577 -0.031189904 17 1 0.010743477 -0.006098872 0.003077163 18 1 -0.010253817 -0.002619542 0.011352500 19 6 -0.014465444 -0.037406903 0.007682004 20 6 -0.014070774 0.038370514 0.003961303 21 8 -0.019478087 0.000114170 0.000999186 22 8 0.005583053 0.023355625 -0.006473044 23 8 0.006181288 -0.023448908 -0.004923025 ------------------------------------------------------------------- Cartesian Forces: Max 0.050794888 RMS 0.019582669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047464109 RMS 0.009217689 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 --- -0.08421 -0.00792 0.00060 0.00378 0.00662 Eigenvalues --- 0.00742 0.01062 0.01267 0.01650 0.01757 Eigenvalues --- 0.01865 0.02096 0.02318 0.02674 0.02822 Eigenvalues --- 0.02935 0.03206 0.03273 0.03366 0.03621 Eigenvalues --- 0.03846 0.03951 0.03980 0.04415 0.04502 Eigenvalues --- 0.04984 0.05540 0.06012 0.06442 0.06560 Eigenvalues --- 0.07891 0.10131 0.10671 0.11103 0.11304 Eigenvalues --- 0.12524 0.13562 0.15371 0.16452 0.17747 Eigenvalues --- 0.18006 0.24690 0.25066 0.25541 0.29169 Eigenvalues --- 0.30796 0.31484 0.33314 0.37053 0.39645 Eigenvalues --- 0.39721 0.40321 0.40456 0.40581 0.40697 Eigenvalues --- 0.41922 0.42106 0.43717 0.44925 0.50287 Eigenvalues --- 0.84260 0.96553 0.97283 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D58 1 -0.62057 -0.60323 0.13289 -0.11580 0.10682 D6 R1 D60 R7 D64 1 0.10533 0.10285 -0.10182 0.09848 -0.09512 RFO step: Lambda0=2.497560940D-04 Lambda=-6.61089227D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.04547909 RMS(Int)= 0.00228516 Iteration 2 RMS(Cart)= 0.00361080 RMS(Int)= 0.00048926 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00048926 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71444 -0.02324 0.00000 -0.04684 -0.04618 2.66825 R2 2.54907 0.04746 0.00000 0.03595 0.03624 2.58531 R3 2.05706 0.00880 0.00000 0.00635 0.00635 2.06341 R4 4.36683 -0.03401 0.00000 0.07761 0.07753 4.44436 R5 2.05829 0.00875 0.00000 0.00620 0.00620 2.06449 R6 2.87704 -0.01024 0.00000 -0.02059 -0.02041 2.85663 R7 2.68580 -0.02291 0.00000 -0.02882 -0.02916 2.65664 R8 4.73303 -0.02915 0.00000 -0.22675 -0.22675 4.50628 R9 2.05844 0.00900 0.00000 0.00869 0.00869 2.06713 R10 2.86277 -0.01359 0.00000 -0.00785 -0.00813 2.85464 R11 2.05683 0.00861 0.00000 0.00672 0.00672 2.06355 R12 2.04949 0.00730 0.00000 0.00404 0.00404 2.05353 R13 2.70399 -0.01394 0.00000 -0.03027 -0.03042 2.67357 R14 2.86308 -0.00865 0.00000 -0.01325 -0.01311 2.84997 R15 2.04644 0.00723 0.00000 0.00716 0.00716 2.05360 R16 2.85062 -0.00867 0.00000 0.00294 0.00282 2.85345 R17 2.07888 0.01337 0.00000 0.01113 0.01113 2.09002 R18 2.07582 0.01233 0.00000 0.01159 0.01159 2.08741 R19 2.97189 -0.01353 0.00000 -0.02329 -0.02344 2.94844 R20 2.07241 0.01222 0.00000 0.01147 0.01147 2.08387 R21 2.08057 0.01459 0.00000 0.01445 0.01445 2.09501 R22 2.65290 -0.00741 0.00000 0.00477 0.00483 2.65773 R23 2.32583 -0.02201 0.00000 -0.00920 -0.00920 2.31663 R24 2.66162 -0.00810 0.00000 -0.00526 -0.00539 2.65623 R25 2.32697 -0.02175 0.00000 -0.00936 -0.00936 2.31761 A1 2.06458 -0.00593 0.00000 -0.00746 -0.00705 2.05753 A2 2.11237 -0.00055 0.00000 0.00727 0.00701 2.11938 A3 2.10623 0.00648 0.00000 0.00020 -0.00008 2.10616 A4 1.92566 -0.00780 0.00000 -0.07596 -0.07536 1.85031 A5 1.92499 0.00248 0.00000 0.03596 0.03398 1.95897 A6 1.88011 0.01119 0.00000 0.04458 0.04297 1.92308 A7 1.83134 -0.00275 0.00000 -0.00472 -0.00384 1.82750 A8 1.83874 -0.00943 0.00000 -0.02633 -0.02605 1.81270 A9 2.05899 0.00411 0.00000 0.01208 0.01018 2.06917 A10 1.88419 -0.00736 0.00000 -0.02233 -0.02307 1.86111 A11 1.93693 0.00330 0.00000 0.01811 0.01810 1.95502 A12 2.01242 0.00692 0.00000 0.01499 0.01447 2.02690 A13 1.88546 -0.00187 0.00000 -0.03328 -0.03337 1.85209 A14 1.62429 -0.00824 0.00000 0.02574 0.02669 1.65098 A15 2.07998 0.00251 0.00000 -0.01222 -0.01227 2.06771 A16 2.04582 -0.00230 0.00000 0.00704 0.00642 2.05225 A17 2.11625 0.00462 0.00000 -0.00523 -0.00492 2.11132 A18 2.12010 -0.00231 0.00000 -0.00190 -0.00160 2.11850 A19 1.83484 -0.00791 0.00000 -0.03786 -0.03735 1.79748 A20 1.85446 0.00558 0.00000 -0.01479 -0.01524 1.83923 A21 1.82814 -0.00985 0.00000 -0.01666 -0.01609 1.81205 A22 2.13553 0.00292 0.00000 0.02596 0.02512 2.16065 A23 1.95325 0.00351 0.00000 0.02180 0.02052 1.97377 A24 1.83360 0.00340 0.00000 0.01217 0.01172 1.84533 A25 1.81020 0.00273 0.00000 0.03333 0.03309 1.84329 A26 1.87635 -0.00574 0.00000 -0.05244 -0.05216 1.82419 A27 1.80190 -0.00963 0.00000 -0.01736 -0.01777 1.78412 A28 2.14703 0.00289 0.00000 0.01303 0.01305 2.16008 A29 1.83250 0.00463 0.00000 0.00849 0.00887 1.84137 A30 1.96152 0.00252 0.00000 0.01065 0.00954 1.97106 A31 1.85702 0.00195 0.00000 0.01115 0.01159 1.86862 A32 1.96183 -0.00524 0.00000 -0.00977 -0.00991 1.95192 A33 1.92044 0.00715 0.00000 0.01014 0.00966 1.93009 A34 1.90216 0.00035 0.00000 -0.00700 -0.00706 1.89510 A35 1.94265 -0.00580 0.00000 -0.01045 -0.01039 1.93226 A36 1.88059 0.00131 0.00000 0.00527 0.00544 1.88603 A37 1.93183 0.00386 0.00000 0.00863 0.00888 1.94071 A38 1.98552 -0.00173 0.00000 0.00131 0.00093 1.98645 A39 1.82438 0.00024 0.00000 -0.00572 -0.00552 1.81886 A40 1.91534 -0.00107 0.00000 -0.00103 -0.00092 1.91442 A41 1.89646 -0.00146 0.00000 -0.00001 -0.00028 1.89618 A42 1.90655 0.00016 0.00000 -0.00360 -0.00357 1.90298 A43 1.94873 -0.00849 0.00000 -0.01653 -0.01629 1.93244 A44 2.24899 0.01712 0.00000 0.03186 0.03174 2.28073 A45 2.08537 -0.00865 0.00000 -0.01535 -0.01547 2.06990 A46 1.95363 -0.00906 0.00000 -0.01766 -0.01782 1.93581 A47 2.25322 0.01753 0.00000 0.02545 0.02553 2.27875 A48 2.07597 -0.00850 0.00000 -0.00771 -0.00764 2.06832 A49 1.81362 0.00972 0.00000 0.01503 0.01489 1.82851 D1 -1.16550 -0.00369 0.00000 0.00774 0.00852 -1.15698 D2 3.10247 0.00278 0.00000 0.03691 0.03843 3.14089 D3 0.83305 -0.01274 0.00000 -0.03836 -0.03910 0.79395 D4 1.97651 -0.00300 0.00000 -0.00915 -0.00873 1.96778 D5 -0.03870 0.00347 0.00000 0.02002 0.02118 -0.01753 D6 -2.30812 -0.01205 0.00000 -0.05526 -0.05635 -2.36448 D7 0.10868 0.00037 0.00000 0.00113 0.00118 0.10986 D8 -3.08063 0.00047 0.00000 -0.00110 -0.00122 -3.08185 D9 -3.03333 -0.00032 0.00000 0.01797 0.01830 -3.01504 D10 0.06055 -0.00022 0.00000 0.01574 0.01589 0.07644 D11 -1.40519 0.00533 0.00000 0.02342 0.02400 -1.38119 D12 0.88150 0.00736 0.00000 0.02220 0.02294 0.90444 D13 2.81687 0.00928 0.00000 0.02307 0.02367 2.84054 D14 0.66808 0.00273 0.00000 0.02463 0.02500 0.69308 D15 2.95477 0.00476 0.00000 0.02341 0.02393 2.97871 D16 -1.39304 0.00668 0.00000 0.02428 0.02466 -1.36838 D17 2.85340 0.00116 0.00000 0.02248 0.02158 2.87498 D18 -1.14309 0.00319 0.00000 0.02125 0.02051 -1.12257 D19 0.79228 0.00511 0.00000 0.02212 0.02124 0.81353 D20 -1.04643 0.00820 0.00000 0.04722 0.04792 -0.99851 D21 3.07071 0.00789 0.00000 0.04080 0.04137 3.11208 D22 0.99241 0.00847 0.00000 0.04819 0.04878 1.04119 D23 1.00915 -0.00022 0.00000 -0.03240 -0.03247 0.97668 D24 -1.15690 -0.00053 0.00000 -0.03882 -0.03902 -1.19592 D25 3.04799 0.00006 0.00000 -0.03143 -0.03161 3.01637 D26 3.04478 -0.00824 0.00000 -0.05074 -0.05061 2.99417 D27 0.87873 -0.00855 0.00000 -0.05715 -0.05716 0.82157 D28 -1.19956 -0.00797 0.00000 -0.04976 -0.04975 -1.24932 D29 0.94259 0.00298 0.00000 0.06189 0.06198 1.00458 D30 -2.15117 0.00267 0.00000 0.06423 0.06450 -2.08668 D31 3.00573 -0.00188 0.00000 0.01825 0.01780 3.02353 D32 -0.08804 -0.00219 0.00000 0.02059 0.02031 -0.06772 D33 -0.84528 0.01385 0.00000 0.03715 0.03702 -0.80826 D34 2.34414 0.01354 0.00000 0.03949 0.03954 2.38367 D35 -0.95570 -0.00625 0.00000 -0.02736 -0.02647 -0.98217 D36 1.34272 -0.00449 0.00000 -0.02213 -0.02197 1.32075 D37 -2.86389 -0.00889 0.00000 -0.04180 -0.04078 -2.90467 D38 -3.05153 -0.00499 0.00000 -0.01764 -0.01760 -3.06914 D39 -0.75311 -0.00323 0.00000 -0.01241 -0.01310 -0.76621 D40 1.32346 -0.00763 0.00000 -0.03207 -0.03191 1.29155 D41 1.10131 -0.00377 0.00000 -0.00624 -0.00613 1.09518 D42 -2.88345 -0.00201 0.00000 -0.00101 -0.00163 -2.88507 D43 -0.80687 -0.00641 0.00000 -0.02067 -0.02044 -0.82731 D44 2.63897 -0.00966 0.00000 -0.01706 -0.01692 2.62205 D45 -1.56344 -0.01096 0.00000 -0.02405 -0.02386 -1.58730 D46 0.53246 -0.00784 0.00000 -0.01684 -0.01692 0.51554 D47 0.69260 0.00135 0.00000 -0.00905 -0.00887 0.68374 D48 2.77338 0.00005 0.00000 -0.01604 -0.01580 2.75757 D49 -1.41390 0.00317 0.00000 -0.00883 -0.00887 -1.42277 D50 -1.27325 0.00800 0.00000 0.01769 0.01751 -1.25574 D51 0.80752 0.00670 0.00000 0.01070 0.01057 0.81809 D52 2.90343 0.00982 0.00000 0.01790 0.01751 2.92093 D53 0.05560 0.00064 0.00000 -0.00494 -0.00449 0.05111 D54 -2.07132 0.00405 0.00000 0.02780 0.02813 -2.04319 D55 1.94102 -0.00728 0.00000 -0.00892 -0.00851 1.93251 D56 2.15753 -0.00314 0.00000 -0.05217 -0.05243 2.10510 D57 0.03062 0.00027 0.00000 -0.01944 -0.01981 0.01080 D58 -2.24023 -0.01106 0.00000 -0.05615 -0.05645 -2.29669 D59 -1.87594 0.00800 0.00000 0.01448 0.01474 -1.86120 D60 2.28033 0.01141 0.00000 0.04722 0.04736 2.32769 D61 0.00948 0.00008 0.00000 0.01050 0.01072 0.02020 D62 -2.12913 -0.00248 0.00000 0.01360 0.01389 -2.11524 D63 0.99751 -0.00342 0.00000 0.01175 0.01200 1.00951 D64 2.17528 0.01060 0.00000 0.05713 0.05735 2.23263 D65 -0.98126 0.00966 0.00000 0.05529 0.05546 -0.92580 D66 -0.17878 0.00114 0.00000 -0.00459 -0.00483 -0.18361 D67 2.94786 0.00020 0.00000 -0.00644 -0.00672 2.94114 D68 2.05310 -0.00010 0.00000 0.01951 0.01917 2.07227 D69 -1.05828 0.00154 0.00000 0.01663 0.01640 -1.04188 D70 0.16163 -0.00116 0.00000 -0.01337 -0.01330 0.14832 D71 -2.94976 0.00048 0.00000 -0.01625 -0.01607 -2.96583 D72 -2.21352 -0.01116 0.00000 -0.04708 -0.04740 -2.26092 D73 0.95828 -0.00952 0.00000 -0.04996 -0.05017 0.90811 D74 0.37797 -0.00029 0.00000 -0.02981 -0.02930 0.34868 D75 2.58367 -0.00052 0.00000 -0.02263 -0.02228 2.56138 D76 -1.61587 -0.00184 0.00000 -0.02762 -0.02733 -1.64320 D77 -1.67619 -0.00365 0.00000 -0.04359 -0.04330 -1.71949 D78 0.52950 -0.00388 0.00000 -0.03641 -0.03628 0.49322 D79 2.61315 -0.00519 0.00000 -0.04140 -0.04133 2.57182 D80 2.52240 -0.00149 0.00000 -0.03220 -0.03199 2.49040 D81 -1.55510 -0.00172 0.00000 -0.02502 -0.02498 -1.58007 D82 0.52855 -0.00304 0.00000 -0.03001 -0.03002 0.49853 D83 0.27137 -0.00037 0.00000 -0.00145 -0.00127 0.27010 D84 -2.85685 0.00022 0.00000 -0.00026 -0.00009 -2.85694 D85 -0.26600 0.00048 0.00000 0.00889 0.00873 -0.25727 D86 2.84881 -0.00047 0.00000 0.01211 0.01180 2.86061 Item Value Threshold Converged? Maximum Force 0.047464 0.000450 NO RMS Force 0.009218 0.000300 NO Maximum Displacement 0.216016 0.001800 NO RMS Displacement 0.048300 0.001200 NO Predicted change in Energy=-2.518089D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.503277 -0.700158 -0.562611 2 6 0 -1.418649 -1.359051 0.056363 3 6 0 -1.466186 1.322866 0.116410 4 6 0 -2.560410 0.663627 -0.470486 5 1 0 -3.267031 -1.253799 -1.112539 6 1 0 -3.405135 1.219750 -0.882309 7 6 0 0.503236 -0.697109 -1.126603 8 1 0 0.469682 -1.320942 -2.015750 9 6 0 0.457979 0.716674 -1.155021 10 1 0 0.376011 1.300088 -2.068185 11 1 0 -1.552182 2.410480 0.037243 12 1 0 -1.464665 -2.442823 -0.073393 13 6 0 -0.948732 0.733472 1.407456 14 1 0 0.133464 0.956573 1.455295 15 1 0 -1.439830 1.181574 2.289610 16 6 0 -1.196871 -0.806440 1.445811 17 1 0 -0.379317 -1.300890 1.996410 18 1 0 -2.154191 -0.998178 1.971018 19 6 0 1.637673 -1.051273 -0.198107 20 6 0 1.587450 1.174630 -0.263614 21 8 0 2.395320 0.090162 0.119836 22 8 0 1.958548 -2.125426 0.297968 23 8 0 1.862447 2.289992 0.165875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411979 0.000000 3 C 2.372604 2.683011 0.000000 4 C 1.368086 2.381683 1.405834 0.000000 5 H 1.091907 2.189504 3.375287 2.141978 0.000000 6 H 2.145134 3.387838 2.183482 1.091985 2.488076 7 C 3.058956 2.351854 3.082856 3.415848 3.811170 8 H 3.366819 2.803729 3.909401 3.937996 3.844909 9 C 3.335775 3.049232 2.384621 3.095492 4.214294 10 H 3.815499 3.847796 2.857738 3.402983 4.550534 11 H 3.307639 3.771945 1.093877 2.079858 4.205907 12 H 2.086846 1.092481 3.770469 3.317886 2.396273 13 C 2.890167 2.534745 1.510610 2.475692 3.959058 14 H 3.710674 3.119003 2.117939 3.324365 4.800301 15 H 3.578687 3.382694 2.177948 3.023590 4.565559 16 C 2.398281 1.511665 2.524636 2.773541 3.321273 17 H 3.379448 2.201676 3.405845 3.834327 4.243427 18 H 2.574869 2.082584 3.049618 2.981199 3.288173 19 C 4.171763 3.082302 3.920383 4.543014 4.993329 20 C 4.509797 3.944434 3.080761 4.184336 5.493991 21 O 5.008651 4.080515 4.053492 5.023604 5.948714 22 O 4.762338 3.471479 4.863382 5.365661 5.482330 23 O 5.341464 4.908473 3.466638 4.755175 6.364303 6 7 8 9 10 6 H 0.000000 7 C 4.359976 0.000000 8 H 4.770116 1.086682 0.000000 9 C 3.905266 1.414792 2.211983 0.000000 10 H 3.963561 2.211687 2.623228 1.086720 0.000000 11 H 2.386808 3.903382 4.714470 2.886385 3.063286 12 H 4.223056 2.833621 2.961936 3.853427 4.623491 13 C 3.393140 3.252111 4.236845 2.923253 3.762456 14 H 4.249157 3.088299 4.165125 2.641327 3.548485 15 H 3.731615 4.356084 5.333381 3.960214 4.722468 16 C 3.794999 3.085390 3.876147 3.438420 4.388575 17 H 4.878137 3.301009 4.101052 3.834468 4.884316 18 H 3.824335 4.092410 4.783639 4.419985 5.291419 19 C 5.572754 1.508140 2.177327 2.330880 3.258510 20 C 5.030976 2.328878 3.247656 1.509979 2.177109 21 O 5.993791 2.398622 3.203127 2.402304 3.213871 22 O 6.430579 2.487454 2.866567 3.527097 4.453903 23 O 5.476452 3.527141 4.442762 2.488499 2.860145 11 12 13 14 15 11 H 0.000000 12 H 4.855353 0.000000 13 C 2.248108 3.542309 0.000000 14 H 2.639341 4.055465 1.105989 0.000000 15 H 2.568266 4.326737 1.104612 1.794982 0.000000 16 C 3.529716 2.248876 1.560248 2.208641 2.173299 17 H 4.357547 2.601168 2.193110 2.377370 2.715379 18 H 3.964953 2.596547 2.183883 3.052931 2.315844 19 C 4.713205 3.402421 3.528830 3.004634 4.543717 20 C 3.387496 4.736830 3.069090 2.261918 3.960231 21 O 4.579679 4.620913 3.640672 2.765883 4.539545 22 O 5.741746 3.457896 4.225700 3.764180 5.143137 23 O 3.419174 5.790204 3.444852 2.535744 4.079691 16 17 18 19 20 16 C 0.000000 17 H 1.102739 0.000000 18 H 1.108633 1.800682 0.000000 19 C 3.285886 2.991063 4.368770 0.000000 20 C 3.820892 3.886397 4.869759 2.227433 0.000000 21 O 3.932676 3.627005 5.030845 1.406411 1.405616 22 O 3.607483 3.005025 4.580874 1.225909 3.368004 23 O 4.537131 4.612028 5.495816 3.368540 1.226425 21 22 23 21 O 0.000000 22 O 2.265244 0.000000 23 O 2.263918 4.418439 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.523564 0.587782 -0.702185 2 6 0 1.496222 1.311176 -0.058015 3 6 0 1.426148 -1.367717 0.073028 4 6 0 2.523394 -0.774414 -0.575364 5 1 0 3.287772 1.091715 -1.297416 6 1 0 3.324505 -1.378931 -1.005725 7 6 0 -0.500944 0.708232 -1.143834 8 1 0 -0.476553 1.307127 -2.050259 9 6 0 -0.520225 -0.706405 -1.135572 10 1 0 -0.502538 -1.315928 -2.035087 11 1 0 1.460014 -2.459787 0.020078 12 1 0 1.585252 2.388060 -0.218973 13 6 0 0.989790 -0.722682 1.367426 14 1 0 -0.098375 -0.894664 1.465046 15 1 0 1.496644 -1.170310 2.240866 16 6 0 1.307976 0.804717 1.353790 17 1 0 0.537003 1.349919 1.923341 18 1 0 2.293954 0.965632 1.834439 19 6 0 -1.578753 1.137446 -0.180201 20 6 0 -1.630966 -1.089364 -0.187083 21 8 0 -2.372828 0.040363 0.199069 22 8 0 -1.830304 2.237408 0.299027 23 8 0 -1.937483 -2.179703 0.283372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2479402 0.7685517 0.6074042 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 461.1366206879 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) = 0.126591534766E-01 A.U. after 15 cycles Convg = 0.8101D-08 -V/T = 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017191343 -0.030765227 -0.004713393 2 6 -0.026209187 0.006335826 0.010453047 3 6 -0.025151044 -0.003820119 0.019431805 4 6 0.018669302 0.028329286 0.000394789 5 1 0.000106238 -0.004213832 -0.007855749 6 1 -0.000173643 0.005041596 -0.008648763 7 6 0.008103771 0.023292913 0.011008218 8 1 -0.019909466 -0.008230317 0.000171336 9 6 0.015449640 -0.021564375 0.009320462 10 1 -0.020394047 0.006795561 0.000210028 11 1 0.017246875 0.007699807 -0.000780878 12 1 0.018666370 -0.007256024 -0.000672452 13 6 0.001312380 -0.025393424 -0.030317173 14 1 0.009110720 -0.000274413 0.008103592 15 1 -0.006006209 0.007014871 0.004074280 16 6 0.018617289 0.024175746 -0.023242768 17 1 0.007644117 -0.004985879 0.001453144 18 1 -0.006391050 -0.001891257 0.009518416 19 6 -0.011840943 -0.026298024 0.005114226 20 6 -0.012879699 0.026133427 0.001579133 21 8 -0.014134902 -0.000597404 0.003430839 22 8 0.004885696 0.014436757 -0.004151551 23 8 0.006086453 -0.013965497 -0.003880588 ------------------------------------------------------------------- Cartesian Forces: Max 0.030765227 RMS 0.014032784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031421659 RMS 0.006780431 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 --- -0.08386 -0.00133 0.00061 0.00376 0.00657 Eigenvalues --- 0.00742 0.01062 0.01213 0.01561 0.01762 Eigenvalues --- 0.01850 0.02088 0.02311 0.02634 0.02804 Eigenvalues --- 0.02956 0.03200 0.03258 0.03366 0.03619 Eigenvalues --- 0.03804 0.03933 0.03969 0.04201 0.04493 Eigenvalues --- 0.04971 0.05505 0.05985 0.06346 0.06556 Eigenvalues --- 0.07878 0.10122 0.10665 0.11100 0.11291 Eigenvalues --- 0.12498 0.13552 0.15344 0.16399 0.17874 Eigenvalues --- 0.18058 0.24678 0.25062 0.25657 0.29195 Eigenvalues --- 0.30782 0.31453 0.33312 0.37349 0.39645 Eigenvalues --- 0.39721 0.40321 0.40452 0.40580 0.40706 Eigenvalues --- 0.41925 0.42242 0.43717 0.45015 0.50295 Eigenvalues --- 0.84201 0.96553 0.97316 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D58 1 0.64880 0.58492 -0.13190 0.11414 -0.10375 D6 D60 R1 R7 D64 1 -0.10311 0.09944 -0.09709 -0.09581 0.09071 RFO step: Lambda0=4.309080875D-04 Lambda=-5.12694712D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.05295374 RMS(Int)= 0.00174651 Iteration 2 RMS(Cart)= 0.00248787 RMS(Int)= 0.00059495 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00059494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66825 -0.01015 0.00000 -0.01757 -0.01669 2.65156 R2 2.58531 0.03142 0.00000 0.02868 0.02910 2.61441 R3 2.06341 0.00602 0.00000 0.00402 0.00402 2.06742 R4 4.44436 -0.02726 0.00000 0.10076 0.10076 4.54512 R5 2.06449 0.00649 0.00000 0.00412 0.00412 2.06861 R6 2.85663 -0.00593 0.00000 -0.01836 -0.01842 2.83821 R7 2.65664 -0.01127 0.00000 -0.00754 -0.00797 2.64867 R8 4.50628 -0.02294 0.00000 -0.21290 -0.21295 4.29333 R9 2.06713 0.00636 0.00000 0.00608 0.00608 2.07321 R10 2.85464 -0.00841 0.00000 -0.00732 -0.00748 2.84716 R11 2.06355 0.00596 0.00000 0.00470 0.00470 2.06825 R12 2.05353 0.00520 0.00000 0.00174 0.00174 2.05527 R13 2.67357 -0.00579 0.00000 -0.00535 -0.00548 2.66809 R14 2.84997 -0.00578 0.00000 -0.01417 -0.01403 2.83594 R15 2.05360 0.00501 0.00000 0.00477 0.00477 2.05838 R16 2.85345 -0.00676 0.00000 -0.00336 -0.00348 2.84996 R17 2.09002 0.00921 0.00000 0.00861 0.00861 2.09863 R18 2.08741 0.00877 0.00000 0.01029 0.01029 2.09771 R19 2.94844 -0.00941 0.00000 -0.01828 -0.01862 2.92982 R20 2.08387 0.00863 0.00000 0.00971 0.00971 2.09358 R21 2.09501 0.01036 0.00000 0.01237 0.01237 2.10738 R22 2.65773 -0.00447 0.00000 0.00479 0.00485 2.66258 R23 2.31663 -0.01305 0.00000 -0.00375 -0.00375 2.31289 R24 2.65623 -0.00440 0.00000 -0.00241 -0.00253 2.65370 R25 2.31761 -0.01270 0.00000 -0.00371 -0.00371 2.31390 A1 2.05753 -0.00422 0.00000 -0.00629 -0.00593 2.05160 A2 2.11938 0.00000 0.00000 0.00443 0.00418 2.12356 A3 2.10616 0.00422 0.00000 0.00157 0.00129 2.10745 A4 1.85031 -0.00776 0.00000 -0.09237 -0.09166 1.75865 A5 1.95897 0.00261 0.00000 0.03612 0.03350 1.99247 A6 1.92308 0.00855 0.00000 0.04260 0.04099 1.96407 A7 1.82750 -0.00259 0.00000 -0.00781 -0.00691 1.82059 A8 1.81270 -0.00621 0.00000 -0.01169 -0.01136 1.80134 A9 2.06917 0.00221 0.00000 0.00902 0.00710 2.07627 A10 1.86111 -0.00758 0.00000 -0.03540 -0.03698 1.82414 A11 1.95502 0.00339 0.00000 0.01821 0.01759 1.97262 A12 2.02690 0.00550 0.00000 0.01609 0.01590 2.04279 A13 1.85209 -0.00221 0.00000 -0.04674 -0.04676 1.80533 A14 1.65098 -0.00498 0.00000 0.04617 0.04760 1.69858 A15 2.06771 0.00139 0.00000 -0.01010 -0.01000 2.05772 A16 2.05225 -0.00171 0.00000 0.00456 0.00352 2.05577 A17 2.11132 0.00293 0.00000 -0.00304 -0.00253 2.10879 A18 2.11850 -0.00123 0.00000 -0.00172 -0.00122 2.11729 A19 1.79748 -0.00744 0.00000 -0.05217 -0.05163 1.74586 A20 1.83923 0.00456 0.00000 -0.01497 -0.01571 1.82351 A21 1.81205 -0.00717 0.00000 -0.00530 -0.00443 1.80762 A22 2.16065 0.00277 0.00000 0.02454 0.02322 2.18387 A23 1.97377 0.00284 0.00000 0.02842 0.02717 2.00094 A24 1.84533 0.00206 0.00000 0.00742 0.00698 1.85231 A25 1.84329 0.00162 0.00000 0.02725 0.02665 1.86994 A26 1.82419 -0.00546 0.00000 -0.06183 -0.06111 1.76308 A27 1.78412 -0.00663 0.00000 -0.00328 -0.00359 1.78054 A28 2.16008 0.00305 0.00000 0.01342 0.01309 2.17317 A29 1.84137 0.00314 0.00000 0.00480 0.00514 1.84651 A30 1.97106 0.00184 0.00000 0.01553 0.01470 1.98575 A31 1.86862 0.00217 0.00000 0.01760 0.01811 1.88673 A32 1.95192 -0.00437 0.00000 -0.01359 -0.01378 1.93814 A33 1.93009 0.00560 0.00000 0.01120 0.01072 1.94082 A34 1.89510 -0.00022 0.00000 -0.00981 -0.00984 1.88526 A35 1.93226 -0.00473 0.00000 -0.01229 -0.01233 1.91993 A36 1.88603 0.00130 0.00000 0.00605 0.00626 1.89229 A37 1.94071 0.00303 0.00000 0.01073 0.01062 1.95133 A38 1.98645 -0.00155 0.00000 -0.00194 -0.00228 1.98417 A39 1.81886 0.00030 0.00000 -0.00403 -0.00368 1.81519 A40 1.91442 -0.00051 0.00000 0.00031 0.00062 1.91505 A41 1.89618 -0.00116 0.00000 -0.00038 -0.00064 1.89554 A42 1.90298 -0.00016 0.00000 -0.00522 -0.00527 1.89771 A43 1.93244 -0.00609 0.00000 -0.00985 -0.00966 1.92278 A44 2.28073 0.01256 0.00000 0.02506 0.02496 2.30569 A45 2.06990 -0.00648 0.00000 -0.01522 -0.01532 2.05459 A46 1.93581 -0.00634 0.00000 -0.01034 -0.01053 1.92528 A47 2.27875 0.01274 0.00000 0.01967 0.01977 2.29852 A48 2.06832 -0.00643 0.00000 -0.00929 -0.00920 2.05912 A49 1.82851 0.00749 0.00000 0.01351 0.01331 1.84182 D1 -1.15698 -0.00355 0.00000 -0.00092 0.00013 -1.15685 D2 3.14089 0.00269 0.00000 0.04347 0.04524 -3.09705 D3 0.79395 -0.01081 0.00000 -0.04220 -0.04297 0.75098 D4 1.96778 -0.00340 0.00000 -0.02001 -0.01940 1.94839 D5 -0.01753 0.00285 0.00000 0.02438 0.02572 0.00819 D6 -2.36448 -0.01066 0.00000 -0.06129 -0.06249 -2.42697 D7 0.10986 0.00016 0.00000 -0.00180 -0.00166 0.10820 D8 -3.08185 -0.00007 0.00000 -0.00634 -0.00654 -3.08839 D9 -3.01504 0.00004 0.00000 0.01711 0.01764 -2.99739 D10 0.07644 -0.00018 0.00000 0.01256 0.01277 0.08920 D11 -1.38119 0.00476 0.00000 0.04425 0.04438 -1.33681 D12 0.90444 0.00629 0.00000 0.03541 0.03602 0.94046 D13 2.84054 0.00745 0.00000 0.03600 0.03629 2.87683 D14 0.69308 0.00295 0.00000 0.03934 0.03981 0.73289 D15 2.97871 0.00447 0.00000 0.03049 0.03145 3.01016 D16 -1.36838 0.00564 0.00000 0.03108 0.03172 -1.33666 D17 2.87498 0.00115 0.00000 0.04008 0.03909 2.91408 D18 -1.12257 0.00267 0.00000 0.03123 0.03074 -1.09184 D19 0.81353 0.00384 0.00000 0.03182 0.03101 0.84453 D20 -0.99851 0.00782 0.00000 0.05545 0.05609 -0.94242 D21 3.11208 0.00727 0.00000 0.04793 0.04845 -3.12265 D22 1.04119 0.00809 0.00000 0.05789 0.05836 1.09955 D23 0.97668 -0.00059 0.00000 -0.03830 -0.03830 0.93838 D24 -1.19592 -0.00113 0.00000 -0.04582 -0.04593 -1.24186 D25 3.01637 -0.00032 0.00000 -0.03586 -0.03602 2.98035 D26 2.99417 -0.00715 0.00000 -0.05175 -0.05143 2.94274 D27 0.82157 -0.00769 0.00000 -0.05926 -0.05907 0.76251 D28 -1.24932 -0.00688 0.00000 -0.04930 -0.04916 -1.29848 D29 1.00458 0.00356 0.00000 0.08131 0.08130 1.08588 D30 -2.08668 0.00366 0.00000 0.08591 0.08625 -2.00043 D31 3.02353 -0.00180 0.00000 0.01383 0.01306 3.03660 D32 -0.06772 -0.00170 0.00000 0.01844 0.01801 -0.04971 D33 -0.80826 0.01153 0.00000 0.03980 0.03959 -0.76867 D34 2.38367 0.01164 0.00000 0.04441 0.04453 2.42820 D35 -0.98217 -0.00565 0.00000 -0.03433 -0.03282 -1.01499 D36 1.32075 -0.00435 0.00000 -0.03954 -0.03865 1.28211 D37 -2.90467 -0.00711 0.00000 -0.04740 -0.04608 -2.95075 D38 -3.06914 -0.00465 0.00000 -0.01394 -0.01414 -3.08328 D39 -0.76621 -0.00334 0.00000 -0.01915 -0.01997 -0.78618 D40 1.29155 -0.00611 0.00000 -0.02701 -0.02740 1.26415 D41 1.09518 -0.00362 0.00000 -0.00832 -0.00793 1.08725 D42 -2.88507 -0.00231 0.00000 -0.01353 -0.01376 -2.89883 D43 -0.82731 -0.00508 0.00000 -0.02139 -0.02119 -0.84850 D44 2.62205 -0.00815 0.00000 -0.01150 -0.01132 2.61073 D45 -1.58730 -0.00955 0.00000 -0.02020 -0.02001 -1.60731 D46 0.51554 -0.00699 0.00000 -0.01396 -0.01407 0.50147 D47 0.68374 0.00181 0.00000 -0.00101 -0.00064 0.68310 D48 2.75757 0.00041 0.00000 -0.00971 -0.00933 2.74824 D49 -1.42277 0.00297 0.00000 -0.00347 -0.00339 -1.42616 D50 -1.25574 0.00704 0.00000 0.02863 0.02842 -1.22733 D51 0.81809 0.00564 0.00000 0.01994 0.01973 0.83782 D52 2.92093 0.00820 0.00000 0.02618 0.02567 2.94660 D53 0.05111 0.00045 0.00000 -0.00854 -0.00779 0.04332 D54 -2.04319 0.00440 0.00000 0.04285 0.04361 -1.99958 D55 1.93251 -0.00506 0.00000 0.00005 0.00068 1.93318 D56 2.10510 -0.00383 0.00000 -0.07742 -0.07772 2.02738 D57 0.01080 0.00011 0.00000 -0.02603 -0.02632 -0.01551 D58 -2.29669 -0.00934 0.00000 -0.06883 -0.06925 -2.36594 D59 -1.86120 0.00580 0.00000 0.00038 0.00067 -1.86052 D60 2.32769 0.00975 0.00000 0.05177 0.05207 2.37976 D61 0.02020 0.00029 0.00000 0.00896 0.00914 0.02934 D62 -2.11524 -0.00204 0.00000 0.02073 0.02111 -2.09412 D63 1.00951 -0.00280 0.00000 0.01961 0.01994 1.02945 D64 2.23263 0.00938 0.00000 0.07246 0.07269 2.30532 D65 -0.92580 0.00862 0.00000 0.07133 0.07152 -0.85428 D66 -0.18361 0.00092 0.00000 0.00488 0.00459 -0.17901 D67 2.94114 0.00016 0.00000 0.00375 0.00342 2.94456 D68 2.07227 -0.00095 0.00000 0.01017 0.00968 2.08195 D69 -1.04188 0.00058 0.00000 0.00842 0.00806 -1.03383 D70 0.14832 -0.00127 0.00000 -0.01989 -0.01979 0.12853 D71 -2.96583 0.00026 0.00000 -0.02164 -0.02141 -2.98724 D72 -2.26092 -0.01012 0.00000 -0.05696 -0.05719 -2.31811 D73 0.90811 -0.00859 0.00000 -0.05871 -0.05881 0.84930 D74 0.34868 -0.00044 0.00000 -0.03427 -0.03365 0.31503 D75 2.56138 -0.00061 0.00000 -0.02866 -0.02825 2.53314 D76 -1.64320 -0.00179 0.00000 -0.03504 -0.03465 -1.67785 D77 -1.71949 -0.00370 0.00000 -0.05546 -0.05511 -1.77460 D78 0.49322 -0.00386 0.00000 -0.04985 -0.04971 0.44351 D79 2.57182 -0.00504 0.00000 -0.05623 -0.05611 2.51571 D80 2.49040 -0.00149 0.00000 -0.04010 -0.03985 2.45056 D81 -1.58007 -0.00165 0.00000 -0.03449 -0.03445 -1.61452 D82 0.49853 -0.00283 0.00000 -0.04087 -0.04084 0.45768 D83 0.27010 -0.00056 0.00000 -0.01508 -0.01487 0.25523 D84 -2.85694 -0.00011 0.00000 -0.01455 -0.01432 -2.87127 D85 -0.25727 0.00071 0.00000 0.02112 0.02098 -0.23628 D86 2.86061 -0.00026 0.00000 0.02315 0.02288 2.88348 Item Value Threshold Converged? Maximum Force 0.031422 0.000450 NO RMS Force 0.006780 0.000300 NO Maximum Displacement 0.239869 0.001800 NO RMS Displacement 0.054348 0.001200 NO Predicted change in Energy=-2.040122D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.472393 -0.718645 -0.579043 2 6 0 -1.453077 -1.388443 0.114634 3 6 0 -1.408659 1.300391 0.112685 4 6 0 -2.484755 0.663548 -0.520538 5 1 0 -3.213273 -1.259908 -1.174894 6 1 0 -3.283355 1.238051 -1.000175 7 6 0 0.478144 -0.682840 -1.133310 8 1 0 0.375677 -1.313426 -2.013503 9 6 0 0.404146 0.727111 -1.131000 10 1 0 0.249078 1.338448 -2.019075 11 1 0 -1.443938 2.393263 0.023243 12 1 0 -1.469856 -2.476419 -0.004961 13 6 0 -0.938418 0.714771 1.418798 14 1 0 0.150632 0.910906 1.512680 15 1 0 -1.449392 1.196363 2.278568 16 6 0 -1.209775 -0.810488 1.479380 17 1 0 -0.395077 -1.313347 2.036863 18 1 0 -2.170720 -0.979763 2.019333 19 6 0 1.626986 -1.041498 -0.236836 20 6 0 1.543041 1.196583 -0.260951 21 8 0 2.362304 0.113366 0.096044 22 8 0 1.996215 -2.107786 0.237188 23 8 0 1.831800 2.303558 0.175549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403147 0.000000 3 C 2.384643 2.689201 0.000000 4 C 1.383486 2.382954 1.401614 0.000000 5 H 1.094033 2.185794 3.386683 2.158381 0.000000 6 H 2.159554 3.389866 2.181016 1.094471 2.505043 7 C 3.002359 2.405172 3.007612 3.311649 3.736482 8 H 3.243908 2.806944 3.812685 3.784104 3.686013 9 C 3.266396 3.078384 2.271930 2.953380 4.127456 10 H 3.702935 3.858235 2.700730 3.189819 4.410439 11 H 3.332333 3.782821 1.097094 2.090673 4.232227 12 H 2.103431 1.094659 3.779137 3.339946 2.426550 13 C 2.898125 2.527691 1.506654 2.480888 3.975118 14 H 3.729746 3.132638 2.131448 3.337728 4.821965 15 H 3.588834 3.371030 2.168762 3.031644 4.590310 16 C 2.416556 1.501918 2.522542 2.792495 3.355764 17 H 3.392916 2.195442 3.400211 3.849048 4.273227 18 H 2.628830 2.076032 3.068410 3.041387 3.371719 19 C 4.126288 3.119405 3.849902 4.460279 4.935156 20 C 4.460156 3.974940 2.977065 4.071198 5.430669 21 O 4.951997 4.100354 3.953412 4.916996 5.881175 22 O 4.750200 3.525633 4.819163 5.322925 5.463665 23 O 5.313115 4.942164 3.392767 4.669776 6.322558 6 7 8 9 10 6 H 0.000000 7 C 4.225686 0.000000 8 H 4.574427 1.087602 0.000000 9 C 3.725029 1.411893 2.223379 0.000000 10 H 3.677814 2.218706 2.654901 1.089246 0.000000 11 H 2.401115 3.807154 4.604224 2.742946 2.854820 12 H 4.251649 2.878333 2.965263 3.878460 4.643771 13 C 3.409396 3.236235 4.197751 2.881684 3.690270 14 H 4.267755 3.106213 4.175197 2.662160 3.558901 15 H 3.757036 4.346000 5.296395 3.909087 4.623281 16 C 3.826806 3.113120 3.868699 3.432643 4.357220 17 H 4.906668 3.348142 4.123048 3.851959 4.888516 18 H 3.908208 4.128414 4.781133 4.412250 5.247692 19 C 5.467219 1.500713 2.190038 2.328700 3.277065 20 C 4.882855 2.329645 3.276328 1.508135 2.187571 21 O 5.860040 2.386486 3.229955 2.390962 3.231142 22 O 6.371778 2.492644 2.884919 3.527500 4.474342 23 O 5.355599 3.530449 4.471556 2.496087 2.872772 11 12 13 14 15 11 H 0.000000 12 H 4.869833 0.000000 13 C 2.240639 3.534573 0.000000 14 H 2.637889 4.050085 1.110546 0.000000 15 H 2.553251 4.324842 1.110059 1.796705 0.000000 16 C 3.526924 2.246383 1.550393 2.194314 2.173378 17 H 4.346693 2.583976 2.188718 2.349441 2.732883 18 H 3.986213 2.613227 2.179599 3.036446 2.307172 19 C 4.614737 3.420994 3.522343 3.008706 4.560634 20 C 3.230302 4.757523 3.035019 2.272924 3.924770 21 O 4.437421 4.626299 3.606401 2.744890 4.523861 22 O 5.669203 3.494020 4.239705 3.761058 5.191998 23 O 3.280503 5.812202 3.426955 2.560024 4.051517 16 17 18 19 20 16 C 0.000000 17 H 1.107875 0.000000 18 H 1.115177 1.806790 0.000000 19 C 3.323549 3.054890 4.417769 0.000000 20 C 3.825583 3.916122 4.871160 2.239785 0.000000 21 O 3.940415 3.661344 5.044033 1.408975 1.404278 22 O 3.674832 3.096489 4.670313 1.223927 3.372294 23 O 4.544055 4.637400 5.495443 3.376597 1.224462 21 22 23 21 O 0.000000 22 O 2.255540 0.000000 23 O 2.254927 4.414837 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.499099 0.566561 -0.719655 2 6 0 1.556276 1.314909 0.001374 3 6 0 1.343429 -1.365035 0.067673 4 6 0 2.427474 -0.812006 -0.627687 5 1 0 3.244640 1.046396 -1.360619 6 1 0 3.165924 -1.446544 -1.127608 7 6 0 -0.469986 0.706674 -1.142814 8 1 0 -0.368248 1.310087 -2.041936 9 6 0 -0.484449 -0.704740 -1.108991 10 1 0 -0.408440 -1.343955 -1.987674 11 1 0 1.306068 -2.459628 0.003741 12 1 0 1.635749 2.396736 -0.145631 13 6 0 0.970547 -0.722277 1.378333 14 1 0 -0.123270 -0.846550 1.524739 15 1 0 1.488821 -1.216554 2.226456 16 6 0 1.339407 0.783558 1.389319 17 1 0 0.583951 1.349340 1.969460 18 1 0 2.332576 0.903028 1.882231 19 6 0 -1.552241 1.157267 -0.205888 20 6 0 -1.609873 -1.081609 -0.178476 21 8 0 -2.342613 0.059128 0.187322 22 8 0 -1.832047 2.255002 0.257452 23 8 0 -1.947323 -2.158149 0.297440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2403800 0.7812428 0.6167769 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 462.1831131851 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) = -0.699782872124E-02 A.U. after 15 cycles Convg = 0.6640D-08 -V/T = 0.9999 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 0.013920079 -0.016641869 -0.001016037 2 6 -0.023783489 0.004788425 0.003699571 3 6 -0.022661848 0.000519379 0.014158887 4 6 0.014026516 0.013660900 0.000312383 5 1 0.001360785 -0.002584018 -0.006262767 6 1 0.001508834 0.002969976 -0.007505776 7 6 0.006677139 0.019116164 0.008522171 8 1 -0.017357821 -0.005994114 0.002181990 9 6 0.013871628 -0.017127212 0.003619989 10 1 -0.017424715 0.004138803 0.001726995 11 1 0.014699376 0.004973116 0.000288746 12 1 0.015915428 -0.004776850 0.000120884 13 6 0.002693923 -0.020547128 -0.022681231 14 1 0.006354752 0.000378568 0.006522465 15 1 -0.004456289 0.005241523 0.002102797 16 6 0.014481669 0.018298878 -0.017133054 17 1 0.005172227 -0.003824781 0.000344017 18 1 -0.003529551 -0.001351298 0.007728867 19 6 -0.008984774 -0.019239740 0.003829903 20 6 -0.009955334 0.018335665 0.002112152 21 8 -0.010765480 -0.000697399 0.004556513 22 8 0.003557445 0.009966453 -0.003419619 23 8 0.004679501 -0.009603442 -0.003809844 ------------------------------------------------------------------- Cartesian Forces: Max 0.023783489 RMS 0.010617416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023200066 RMS 0.005126618 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 --- -0.08360 0.00036 0.00375 0.00562 0.00657 Eigenvalues --- 0.00777 0.01064 0.01315 0.01627 0.01763 Eigenvalues --- 0.01842 0.02077 0.02299 0.02664 0.02788 Eigenvalues --- 0.02948 0.03191 0.03237 0.03373 0.03610 Eigenvalues --- 0.03823 0.03915 0.03951 0.04171 0.04476 Eigenvalues --- 0.04948 0.05472 0.05915 0.06308 0.06555 Eigenvalues --- 0.07894 0.10045 0.10645 0.11094 0.11274 Eigenvalues --- 0.12460 0.13540 0.15317 0.16405 0.17891 Eigenvalues --- 0.17992 0.24670 0.25054 0.25655 0.29212 Eigenvalues --- 0.30766 0.31400 0.33306 0.37331 0.39648 Eigenvalues --- 0.39721 0.40321 0.40451 0.40577 0.40705 Eigenvalues --- 0.41924 0.42237 0.43717 0.45008 0.50295 Eigenvalues --- 0.84390 0.96552 0.97324 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D6 1 0.66029 0.57477 -0.13493 0.11365 -0.10340 D58 D60 R1 R7 D46 1 -0.10333 0.09869 -0.09682 -0.09560 -0.09183 RFO step: Lambda0=3.250543205D-04 Lambda=-3.86040018D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.781 Iteration 1 RMS(Cart)= 0.06788772 RMS(Int)= 0.00209584 Iteration 2 RMS(Cart)= 0.00220266 RMS(Int)= 0.00099759 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00099759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65156 -0.00885 0.00000 -0.04010 -0.04008 2.61148 R2 2.61441 0.01707 0.00000 0.03824 0.03860 2.65301 R3 2.06742 0.00377 0.00000 0.00672 0.00672 2.07414 R4 4.54512 -0.02320 0.00000 -0.15680 -0.15673 4.38839 R5 2.06861 0.00449 0.00000 0.00813 0.00813 2.07673 R6 2.83821 -0.00386 0.00000 -0.01320 -0.01369 2.82453 R7 2.64867 -0.00820 0.00000 -0.03230 -0.03198 2.61669 R8 4.29333 -0.01747 0.00000 -0.07168 -0.07151 4.22181 R9 2.07321 0.00446 0.00000 0.00780 0.00780 2.08101 R10 2.84716 -0.00659 0.00000 -0.01522 -0.01533 2.83184 R11 2.06825 0.00375 0.00000 0.00668 0.00668 2.07493 R12 2.05527 0.00334 0.00000 0.00481 0.00481 2.06008 R13 2.66809 -0.00667 0.00000 -0.02503 -0.02441 2.64368 R14 2.83594 -0.00420 0.00000 -0.00915 -0.00913 2.82680 R15 2.05838 0.00340 0.00000 0.00457 0.00457 2.06294 R16 2.84996 -0.00486 0.00000 -0.01208 -0.01197 2.83800 R17 2.09863 0.00685 0.00000 0.01514 0.01514 2.11377 R18 2.09771 0.00595 0.00000 0.01502 0.01502 2.11272 R19 2.92982 -0.00761 0.00000 -0.03621 -0.03701 2.89281 R20 2.09358 0.00571 0.00000 0.01377 0.01377 2.10735 R21 2.10738 0.00699 0.00000 0.01515 0.01515 2.12253 R22 2.66258 -0.00308 0.00000 0.00052 0.00028 2.66285 R23 2.31289 -0.00893 0.00000 -0.00613 -0.00613 2.30676 R24 2.65370 -0.00300 0.00000 0.00329 0.00319 2.65690 R25 2.31390 -0.00894 0.00000 -0.00624 -0.00624 2.30766 A1 2.05160 -0.00198 0.00000 0.00123 -0.00001 2.05159 A2 2.12356 -0.00036 0.00000 0.00435 0.00481 2.12837 A3 2.10745 0.00232 0.00000 -0.00644 -0.00605 2.10140 A4 1.75865 -0.00644 0.00000 -0.08140 -0.08132 1.67732 A5 1.99247 0.00227 0.00000 0.05040 0.04770 2.04018 A6 1.96407 0.00629 0.00000 0.05188 0.05004 2.01410 A7 1.82059 -0.00221 0.00000 -0.03377 -0.03264 1.78795 A8 1.80134 -0.00423 0.00000 -0.00508 -0.00362 1.79772 A9 2.07627 0.00069 0.00000 -0.01596 -0.01917 2.05710 A10 1.82414 -0.00710 0.00000 -0.09480 -0.09452 1.72961 A11 1.97262 0.00331 0.00000 0.04929 0.04686 2.01948 A12 2.04279 0.00441 0.00000 0.03989 0.03803 2.08082 A13 1.80533 -0.00159 0.00000 -0.02100 -0.01983 1.78550 A14 1.69858 -0.00345 0.00000 0.00273 0.00391 1.70249 A15 2.05772 0.00029 0.00000 -0.01590 -0.01822 2.03950 A16 2.05577 -0.00117 0.00000 0.00327 0.00189 2.05766 A17 2.10879 0.00182 0.00000 -0.00664 -0.00619 2.10260 A18 2.11729 -0.00069 0.00000 0.00212 0.00269 2.11997 A19 1.74586 -0.00627 0.00000 -0.08996 -0.08923 1.65662 A20 1.82351 0.00378 0.00000 0.03405 0.03376 1.85728 A21 1.80762 -0.00560 0.00000 -0.03108 -0.03097 1.77665 A22 2.18387 0.00167 0.00000 0.02068 0.01976 2.20363 A23 2.00094 0.00220 0.00000 0.03364 0.03030 2.03124 A24 1.85231 0.00183 0.00000 0.01103 0.01099 1.86330 A25 1.86994 0.00079 0.00000 -0.01055 -0.01100 1.85893 A26 1.76308 -0.00421 0.00000 -0.05764 -0.05661 1.70647 A27 1.78054 -0.00510 0.00000 -0.01813 -0.01769 1.76285 A28 2.17317 0.00205 0.00000 0.02664 0.02482 2.19799 A29 1.84651 0.00259 0.00000 0.01177 0.01134 1.85785 A30 1.98575 0.00161 0.00000 0.02965 0.02755 2.01330 A31 1.88673 0.00149 0.00000 0.02114 0.02142 1.90815 A32 1.93814 -0.00310 0.00000 -0.02484 -0.02454 1.91360 A33 1.94082 0.00353 0.00000 0.01302 0.01200 1.95281 A34 1.88526 -0.00032 0.00000 -0.01434 -0.01437 1.87089 A35 1.91993 -0.00279 0.00000 -0.00923 -0.00877 1.91116 A36 1.89229 0.00103 0.00000 0.01315 0.01313 1.90541 A37 1.95133 0.00166 0.00000 0.01178 0.01115 1.96249 A38 1.98417 -0.00140 0.00000 -0.01712 -0.01698 1.96719 A39 1.81519 0.00085 0.00000 0.00826 0.00839 1.82358 A40 1.91505 0.00026 0.00000 0.00810 0.00882 1.92387 A41 1.89554 -0.00096 0.00000 -0.00248 -0.00291 1.89263 A42 1.89771 -0.00046 0.00000 -0.00895 -0.00903 1.88868 A43 1.92278 -0.00436 0.00000 -0.01645 -0.01640 1.90638 A44 2.30569 0.00885 0.00000 0.03178 0.03175 2.33744 A45 2.05459 -0.00451 0.00000 -0.01537 -0.01541 2.03918 A46 1.92528 -0.00458 0.00000 -0.01628 -0.01611 1.90917 A47 2.29852 0.00892 0.00000 0.03224 0.03214 2.33065 A48 2.05912 -0.00437 0.00000 -0.01618 -0.01628 2.04284 A49 1.84182 0.00483 0.00000 0.01783 0.01752 1.85934 D1 -1.15685 -0.00273 0.00000 -0.04278 -0.04126 -1.19811 D2 -3.09705 0.00254 0.00000 0.02249 0.02640 -3.07065 D3 0.75098 -0.00862 0.00000 -0.07176 -0.07229 0.67869 D4 1.94839 -0.00307 0.00000 -0.06989 -0.06969 1.87869 D5 0.00819 0.00220 0.00000 -0.00462 -0.00204 0.00615 D6 -2.42697 -0.00896 0.00000 -0.09887 -0.10073 -2.52770 D7 0.10820 0.00008 0.00000 -0.00590 -0.00603 0.10217 D8 -3.08839 -0.00070 0.00000 -0.03127 -0.03241 -3.12080 D9 -2.99739 0.00047 0.00000 0.02072 0.02171 -2.97568 D10 0.08920 -0.00030 0.00000 -0.00465 -0.00467 0.08453 D11 -1.33681 0.00384 0.00000 0.03761 0.03800 -1.29881 D12 0.94046 0.00436 0.00000 0.03223 0.03148 0.97194 D13 2.87683 0.00565 0.00000 0.04497 0.04340 2.92023 D14 0.73289 0.00300 0.00000 0.04853 0.05056 0.78344 D15 3.01016 0.00352 0.00000 0.04315 0.04403 3.05419 D16 -1.33666 0.00481 0.00000 0.05590 0.05596 -1.28070 D17 2.91408 0.00074 0.00000 0.01235 0.01314 2.92722 D18 -1.09184 0.00126 0.00000 0.00697 0.00662 -1.08522 D19 0.84453 0.00255 0.00000 0.01972 0.01854 0.86307 D20 -0.94242 0.00688 0.00000 0.07083 0.07166 -0.87076 D21 -3.12265 0.00629 0.00000 0.06390 0.06428 -3.05837 D22 1.09955 0.00703 0.00000 0.07835 0.07865 1.17820 D23 0.93838 -0.00028 0.00000 -0.00546 -0.00581 0.93256 D24 -1.24186 -0.00087 0.00000 -0.01239 -0.01319 -1.25504 D25 2.98035 -0.00013 0.00000 0.00206 0.00118 2.98152 D26 2.94274 -0.00574 0.00000 -0.05966 -0.05803 2.88471 D27 0.76251 -0.00632 0.00000 -0.06659 -0.06540 0.69710 D28 -1.29848 -0.00558 0.00000 -0.05214 -0.05104 -1.34951 D29 1.08588 0.00251 0.00000 0.04756 0.04612 1.13200 D30 -2.00043 0.00320 0.00000 0.07335 0.07307 -1.92736 D31 3.03660 -0.00186 0.00000 -0.00819 -0.01167 3.02493 D32 -0.04971 -0.00117 0.00000 0.01760 0.01528 -0.03443 D33 -0.76867 0.00910 0.00000 0.08516 0.08547 -0.68320 D34 2.42820 0.00979 0.00000 0.11095 0.11243 2.54063 D35 -1.01499 -0.00371 0.00000 -0.03810 -0.03766 -1.05265 D36 1.28211 -0.00335 0.00000 -0.04617 -0.04547 1.23664 D37 -2.95075 -0.00474 0.00000 -0.03997 -0.03932 -2.99007 D38 -3.08328 -0.00379 0.00000 -0.04491 -0.04603 -3.12930 D39 -0.78618 -0.00342 0.00000 -0.05299 -0.05383 -0.84001 D40 1.26415 -0.00482 0.00000 -0.04678 -0.04768 1.21647 D41 1.08725 -0.00240 0.00000 -0.02271 -0.02231 1.06494 D42 -2.89883 -0.00204 0.00000 -0.03078 -0.03012 -2.92896 D43 -0.84850 -0.00343 0.00000 -0.02458 -0.02397 -0.87247 D44 2.61073 -0.00687 0.00000 -0.05789 -0.05803 2.55270 D45 -1.60731 -0.00814 0.00000 -0.07677 -0.07685 -1.68416 D46 0.50147 -0.00655 0.00000 -0.06814 -0.06896 0.43251 D47 0.68310 0.00203 0.00000 0.03830 0.03900 0.72210 D48 2.74824 0.00076 0.00000 0.01942 0.02018 2.76842 D49 -1.42616 0.00235 0.00000 0.02805 0.02807 -1.39809 D50 -1.22733 0.00590 0.00000 0.06650 0.06557 -1.16176 D51 0.83782 0.00463 0.00000 0.04762 0.04674 0.88456 D52 2.94660 0.00622 0.00000 0.05625 0.05464 3.00124 D53 0.04332 0.00047 0.00000 0.00823 0.00845 0.05177 D54 -1.99958 0.00420 0.00000 0.08013 0.08094 -1.91864 D55 1.93318 -0.00384 0.00000 -0.01138 -0.01109 1.92209 D56 2.02738 -0.00372 0.00000 -0.07171 -0.07181 1.95558 D57 -0.01551 0.00001 0.00000 0.00019 0.00068 -0.01484 D58 -2.36594 -0.00803 0.00000 -0.09131 -0.09135 -2.45729 D59 -1.86052 0.00448 0.00000 0.02502 0.02499 -1.83554 D60 2.37976 0.00822 0.00000 0.09692 0.09747 2.47724 D61 0.02934 0.00017 0.00000 0.00542 0.00544 0.03478 D62 -2.09412 -0.00166 0.00000 -0.01526 -0.01494 -2.10907 D63 1.02945 -0.00236 0.00000 -0.01861 -0.01861 1.01084 D64 2.30532 0.00793 0.00000 0.09401 0.09529 2.40061 D65 -0.85428 0.00723 0.00000 0.09066 0.09162 -0.76266 D66 -0.17901 0.00096 0.00000 0.01397 0.01369 -0.16533 D67 2.94456 0.00026 0.00000 0.01063 0.01002 2.95458 D68 2.08195 -0.00133 0.00000 -0.03742 -0.03763 2.04432 D69 -1.03383 -0.00003 0.00000 -0.02636 -0.02656 -1.06039 D70 0.12853 -0.00109 0.00000 -0.02284 -0.02246 0.10607 D71 -2.98724 0.00021 0.00000 -0.01178 -0.01139 -2.99864 D72 -2.31811 -0.00831 0.00000 -0.10264 -0.10284 -2.42094 D73 0.84930 -0.00700 0.00000 -0.09157 -0.09177 0.75753 D74 0.31503 -0.00032 0.00000 -0.00723 -0.00731 0.30772 D75 2.53314 -0.00072 0.00000 -0.01460 -0.01437 2.51877 D76 -1.67785 -0.00169 0.00000 -0.02220 -0.02193 -1.69978 D77 -1.77460 -0.00262 0.00000 -0.03594 -0.03614 -1.81074 D78 0.44351 -0.00301 0.00000 -0.04331 -0.04320 0.40031 D79 2.51571 -0.00399 0.00000 -0.05091 -0.05077 2.46494 D80 2.45056 -0.00125 0.00000 -0.02110 -0.02145 2.42911 D81 -1.61452 -0.00165 0.00000 -0.02847 -0.02851 -1.64302 D82 0.45768 -0.00262 0.00000 -0.03608 -0.03607 0.42161 D83 0.25523 -0.00099 0.00000 -0.02621 -0.02592 0.22930 D84 -2.87127 -0.00056 0.00000 -0.02396 -0.02352 -2.89479 D85 -0.23628 0.00103 0.00000 0.02915 0.02879 -0.20750 D86 2.88348 0.00015 0.00000 0.02061 0.02060 2.90408 Item Value Threshold Converged? Maximum Force 0.023200 0.000450 NO RMS Force 0.005127 0.000300 NO Maximum Displacement 0.333919 0.001800 NO RMS Displacement 0.068118 0.001200 NO Predicted change in Energy=-2.399613D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388281 -0.727205 -0.623441 2 6 0 -1.434253 -1.385579 0.128971 3 6 0 -1.402314 1.307945 0.146874 4 6 0 -2.409953 0.675166 -0.561384 5 1 0 -3.069287 -1.264001 -1.296331 6 1 0 -3.160172 1.245882 -1.124471 7 6 0 0.394581 -0.670498 -1.110705 8 1 0 0.198974 -1.331221 -1.955455 9 6 0 0.341019 0.727392 -1.123913 10 1 0 0.107692 1.351451 -1.988687 11 1 0 -1.387414 2.406894 0.077745 12 1 0 -1.381838 -2.477843 0.019772 13 6 0 -0.919909 0.703819 1.430600 14 1 0 0.174569 0.903931 1.545676 15 1 0 -1.437534 1.191457 2.293276 16 6 0 -1.171562 -0.805318 1.481134 17 1 0 -0.337195 -1.317719 2.014863 18 1 0 -2.119919 -0.988360 2.054440 19 6 0 1.534942 -1.050058 -0.220106 20 6 0 1.485181 1.204772 -0.276322 21 8 0 2.273007 0.105008 0.106556 22 8 0 1.915581 -2.103057 0.266079 23 8 0 1.819420 2.300938 0.145508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381938 0.000000 3 C 2.389007 2.693773 0.000000 4 C 1.403911 2.382279 1.384693 0.000000 5 H 1.097587 2.172465 3.387705 2.176060 0.000000 6 H 2.177136 3.387404 2.170308 1.098004 2.517401 7 C 2.825768 2.322234 2.953738 3.158793 3.519244 8 H 2.972034 2.648626 3.734850 3.574286 3.334740 9 C 3.132954 3.030833 2.234088 2.808382 3.952917 10 H 3.523435 3.788589 2.615842 2.972051 4.172906 11 H 3.363923 3.793108 1.101222 2.110202 4.265237 12 H 2.119289 1.098960 3.787976 3.366932 2.460289 13 C 2.902247 2.514831 1.498545 2.487781 3.991027 14 H 3.732811 3.136434 2.146260 3.342423 4.826959 15 H 3.618346 3.365314 2.149850 3.059615 4.645123 16 C 2.432231 1.494675 2.509856 2.810218 3.395006 17 H 3.393569 2.182826 3.393814 3.860695 4.293159 18 H 2.703936 2.082150 3.070306 3.113515 3.493557 19 C 3.957094 3.008412 3.784484 4.319150 4.733176 20 C 4.342435 3.923936 2.920165 3.941296 5.280003 21 O 4.790938 3.995764 3.867385 4.764592 5.690552 22 O 4.605155 3.428551 4.759997 5.207059 5.290940 23 O 5.240771 4.917018 3.371291 4.585894 6.219898 6 7 8 9 10 6 H 0.000000 7 C 4.038436 0.000000 8 H 4.314610 1.090147 0.000000 9 C 3.539374 1.398977 2.224753 0.000000 10 H 3.381856 2.222934 2.684430 1.091662 0.000000 11 H 2.436379 3.749434 4.541369 2.692989 2.760334 12 H 4.282277 2.774913 2.777631 3.814417 4.573413 13 C 3.441076 3.174092 4.105930 2.848865 3.628624 14 H 4.285687 3.095738 4.153844 2.680593 3.563210 15 H 3.827720 4.290758 5.205168 3.880178 4.555055 16 C 3.866675 3.031272 3.736989 3.379847 4.281098 17 H 4.939299 3.274686 4.006381 3.807147 4.832267 18 H 4.022368 4.054859 4.644790 4.370577 5.175311 19 C 5.304084 1.495880 2.208008 2.324144 3.306382 20 C 4.722325 2.324272 3.302284 1.501802 2.202540 21 O 5.686516 2.368886 3.258260 2.373604 3.260714 22 O 6.237972 2.502240 2.911646 3.524594 4.504005 23 O 5.246172 3.526707 4.498051 2.504625 2.895915 11 12 13 14 15 11 H 0.000000 12 H 4.885084 0.000000 13 C 2.224689 3.510953 0.000000 14 H 2.617920 4.023330 1.118557 0.000000 15 H 2.527524 4.316906 1.118005 1.800125 0.000000 16 C 3.512036 2.230949 1.530809 2.176641 2.171963 17 H 4.327601 2.533289 2.183469 2.327610 2.753946 18 H 3.996453 2.627393 2.166257 3.017330 2.296583 19 C 4.536452 3.256335 3.439071 2.964232 4.491891 20 C 3.134049 4.676444 2.991487 2.264483 3.891692 21 O 4.324141 4.476220 3.508045 2.666981 4.441872 22 O 5.593291 3.327778 4.156281 3.702766 5.119251 23 O 3.209299 5.753313 3.421428 2.572476 4.056057 16 17 18 19 20 16 C 0.000000 17 H 1.115163 0.000000 18 H 1.123194 1.813325 0.000000 19 C 3.206131 2.927734 4.305272 0.000000 20 C 3.766615 3.864394 4.820687 2.256079 0.000000 21 O 3.818797 3.532555 4.928235 1.409122 1.405968 22 O 3.562434 2.958041 4.552587 1.220684 3.379523 23 O 4.514276 4.608704 5.475572 3.382864 1.221161 21 22 23 21 O 0.000000 22 O 2.242488 0.000000 23 O 2.242625 4.406694 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.415650 0.528754 -0.740658 2 6 0 1.543009 1.289882 0.013620 3 6 0 1.297192 -1.389659 0.140307 4 6 0 2.327600 -0.867462 -0.623201 5 1 0 3.114193 0.983106 -1.455010 6 1 0 3.010560 -1.517699 -1.185669 7 6 0 -0.377719 0.679217 -1.139924 8 1 0 -0.158673 1.289846 -2.016035 9 6 0 -0.436177 -0.717933 -1.098790 10 1 0 -0.282590 -1.390771 -1.944619 11 1 0 1.192463 -2.485614 0.115718 12 1 0 1.574135 2.377947 -0.137565 13 6 0 0.907991 -0.700831 1.412972 14 1 0 -0.194449 -0.807271 1.569386 15 1 0 1.413897 -1.196108 2.278244 16 6 0 1.280641 0.783823 1.395329 17 1 0 0.508214 1.381687 1.933385 18 1 0 2.259347 0.910863 1.931575 19 6 0 -1.453551 1.182894 -0.230775 20 6 0 -1.585520 -1.069086 -0.198172 21 8 0 -2.269868 0.104387 0.164286 22 8 0 -1.732483 2.280707 0.224278 23 8 0 -1.991624 -2.118042 0.277228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2355508 0.8210989 0.6428452 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 465.7779152810 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) = -0.308717060359E-01 A.U. after 15 cycles Convg = 0.5106D-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 -0.000955161 0.003753889 -0.006214235 2 6 -0.010777423 -0.006974130 0.006507183 3 6 -0.013438150 0.008524483 0.012855120 4 6 0.001687613 -0.003065326 -0.004120728 5 1 0.002314506 -0.000325119 -0.003929369 6 1 0.002782829 0.000633774 -0.004975621 7 6 0.006609284 0.003192344 0.001905614 8 1 -0.012746961 -0.002938909 0.003322954 9 6 0.012704167 -0.003333299 -0.002737473 10 1 -0.013144467 0.001696944 0.002995224 11 1 0.010209344 0.001799581 0.000189622 12 1 0.011046066 -0.001556530 0.000091970 13 6 0.004976369 -0.009025331 -0.012143941 14 1 0.001883673 0.001118270 0.004559494 15 1 -0.002267122 0.002361663 0.000386388 16 6 0.007472011 0.007549639 -0.007049356 17 1 0.002479549 -0.001673927 -0.000884382 18 1 -0.000083305 -0.001517172 0.004766935 19 6 -0.005525999 -0.008190118 0.002245019 20 6 -0.006007670 0.007900905 0.001672906 21 8 -0.005436168 0.000055586 0.005892140 22 8 0.002749380 0.002592970 -0.002256368 23 8 0.003467636 -0.002580187 -0.003079095 ------------------------------------------------------------------- Cartesian Forces: Max 0.013438150 RMS 0.005899834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012747521 RMS 0.002839120 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 --- -0.08313 0.00036 0.00348 0.00555 0.00621 Eigenvalues --- 0.00769 0.01061 0.01383 0.01620 0.01810 Eigenvalues --- 0.01831 0.02086 0.02266 0.02590 0.02771 Eigenvalues --- 0.02917 0.03122 0.03212 0.03340 0.03598 Eigenvalues --- 0.03830 0.03858 0.03916 0.04076 0.04436 Eigenvalues --- 0.04898 0.05309 0.05793 0.06264 0.06550 Eigenvalues --- 0.07886 0.09903 0.10594 0.11078 0.11234 Eigenvalues --- 0.12387 0.13510 0.15223 0.16358 0.17860 Eigenvalues --- 0.17980 0.24624 0.25036 0.25719 0.29178 Eigenvalues --- 0.30723 0.31268 0.33292 0.37546 0.39648 Eigenvalues --- 0.39721 0.40321 0.40445 0.40570 0.40710 Eigenvalues --- 0.41921 0.42326 0.43716 0.45041 0.50278 Eigenvalues --- 0.84174 0.96550 0.97321 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D58 1 0.66361 0.57960 -0.13659 0.11149 -0.10200 D6 D60 D46 R1 R7 1 -0.10169 0.09731 -0.09254 -0.09149 -0.09074 RFO step: Lambda0=1.311175824D-04 Lambda=-2.21049837D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.873 Iteration 1 RMS(Cart)= 0.06880015 RMS(Int)= 0.00220462 Iteration 2 RMS(Cart)= 0.00239391 RMS(Int)= 0.00092747 Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00092747 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61148 0.00705 0.00000 0.02865 0.02845 2.63993 R2 2.65301 0.00283 0.00000 0.01286 0.01290 2.66591 R3 2.07414 0.00113 0.00000 0.00097 0.00097 2.07511 R4 4.38839 -0.01275 0.00000 -0.18899 -0.18903 4.19935 R5 2.07673 0.00206 0.00000 0.00203 0.00203 2.07877 R6 2.82453 0.00009 0.00000 -0.01173 -0.01221 2.81232 R7 2.61669 0.00434 0.00000 0.01176 0.01200 2.62869 R8 4.22181 -0.00728 0.00000 -0.02336 -0.02296 4.19885 R9 2.08101 0.00192 0.00000 0.00204 0.00204 2.08305 R10 2.83184 -0.00144 0.00000 -0.01283 -0.01289 2.81895 R11 2.07493 0.00098 0.00000 0.00188 0.00188 2.07680 R12 2.06008 0.00149 0.00000 0.00145 0.00145 2.06153 R13 2.64368 0.00170 0.00000 0.01813 0.01905 2.66273 R14 2.82680 -0.00133 0.00000 -0.00901 -0.00894 2.81786 R15 2.06294 0.00141 0.00000 0.00025 0.00025 2.06319 R16 2.83800 -0.00177 0.00000 -0.01634 -0.01621 2.82178 R17 2.11377 0.00251 0.00000 0.00844 0.00844 2.12221 R18 2.11272 0.00238 0.00000 0.00936 0.00936 2.12208 R19 2.89281 0.00017 0.00000 0.00698 0.00636 2.89917 R20 2.10735 0.00220 0.00000 0.00857 0.00857 2.11592 R21 2.12253 0.00275 0.00000 0.00752 0.00752 2.13005 R22 2.66285 0.00024 0.00000 0.00153 0.00121 2.66407 R23 2.30676 -0.00228 0.00000 -0.00024 -0.00024 2.30652 R24 2.65690 0.00005 0.00000 0.00515 0.00493 2.66183 R25 2.30766 -0.00243 0.00000 -0.00061 -0.00061 2.30705 A1 2.05159 -0.00106 0.00000 0.00093 -0.00002 2.05157 A2 2.12837 0.00026 0.00000 -0.00549 -0.00540 2.12296 A3 2.10140 0.00074 0.00000 0.00213 0.00209 2.10349 A4 1.67732 -0.00454 0.00000 -0.06702 -0.06714 1.61019 A5 2.04018 0.00216 0.00000 0.04526 0.04188 2.08206 A6 2.01410 0.00294 0.00000 0.03400 0.03268 2.04678 A7 1.78795 -0.00206 0.00000 -0.05220 -0.05082 1.73712 A8 1.79772 -0.00154 0.00000 0.00694 0.00774 1.80545 A9 2.05710 -0.00013 0.00000 -0.01009 -0.01259 2.04452 A10 1.72961 -0.00516 0.00000 -0.09640 -0.09585 1.63376 A11 2.01948 0.00230 0.00000 0.04529 0.04216 2.06164 A12 2.08082 0.00223 0.00000 0.02803 0.02610 2.10692 A13 1.78550 -0.00098 0.00000 -0.02095 -0.01963 1.76587 A14 1.70249 -0.00150 0.00000 0.00357 0.00406 1.70655 A15 2.03950 -0.00026 0.00000 -0.01003 -0.01212 2.02738 A16 2.05766 0.00029 0.00000 0.00802 0.00730 2.06496 A17 2.10260 0.00009 0.00000 -0.00319 -0.00324 2.09936 A18 2.11997 -0.00045 0.00000 -0.00739 -0.00728 2.11269 A19 1.65662 -0.00468 0.00000 -0.10405 -0.10312 1.55350 A20 1.85728 0.00250 0.00000 0.04026 0.04002 1.89730 A21 1.77665 -0.00266 0.00000 -0.01793 -0.01758 1.75907 A22 2.20363 0.00098 0.00000 0.00831 0.00723 2.21085 A23 2.03124 0.00173 0.00000 0.04660 0.04381 2.07505 A24 1.86330 0.00041 0.00000 0.00182 0.00148 1.86478 A25 1.85893 0.00001 0.00000 -0.01758 -0.01778 1.84115 A26 1.70647 -0.00314 0.00000 -0.06776 -0.06727 1.63920 A27 1.76285 -0.00206 0.00000 -0.00288 -0.00236 1.76048 A28 2.19799 0.00114 0.00000 0.01252 0.00948 2.20748 A29 1.85785 0.00096 0.00000 0.00545 0.00476 1.86261 A30 2.01330 0.00145 0.00000 0.04730 0.04590 2.05920 A31 1.90815 0.00059 0.00000 0.01581 0.01571 1.92386 A32 1.91360 -0.00165 0.00000 -0.01555 -0.01521 1.89839 A33 1.95281 0.00214 0.00000 0.01424 0.01376 1.96658 A34 1.87089 -0.00048 0.00000 -0.01374 -0.01375 1.85714 A35 1.91116 -0.00114 0.00000 -0.00542 -0.00513 1.90603 A36 1.90541 0.00044 0.00000 0.00339 0.00317 1.90859 A37 1.96249 0.00053 0.00000 0.00843 0.00796 1.97045 A38 1.96719 -0.00090 0.00000 -0.01528 -0.01495 1.95224 A39 1.82358 0.00079 0.00000 0.01603 0.01591 1.83948 A40 1.92387 0.00048 0.00000 -0.00116 -0.00084 1.92303 A41 1.89263 -0.00033 0.00000 0.00124 0.00098 1.89361 A42 1.88868 -0.00061 0.00000 -0.00857 -0.00856 1.88013 A43 1.90638 -0.00180 0.00000 -0.00390 -0.00408 1.90230 A44 2.33744 0.00357 0.00000 0.01491 0.01500 2.35244 A45 2.03918 -0.00177 0.00000 -0.01107 -0.01099 2.02819 A46 1.90917 -0.00191 0.00000 -0.00426 -0.00438 1.90479 A47 2.33065 0.00373 0.00000 0.01771 0.01777 2.34842 A48 2.04284 -0.00183 0.00000 -0.01357 -0.01352 2.02932 A49 1.85934 0.00270 0.00000 0.01604 0.01518 1.87452 D1 -1.19811 -0.00184 0.00000 -0.03660 -0.03571 -1.23382 D2 -3.07065 0.00251 0.00000 0.04922 0.05232 -3.01833 D3 0.67869 -0.00523 0.00000 -0.05543 -0.05572 0.62297 D4 1.87869 -0.00279 0.00000 -0.07944 -0.07947 1.79923 D5 0.00615 0.00156 0.00000 0.00639 0.00856 0.01471 D6 -2.52770 -0.00618 0.00000 -0.09826 -0.09947 -2.62717 D7 0.10217 -0.00023 0.00000 -0.01763 -0.01777 0.08439 D8 -3.12080 -0.00124 0.00000 -0.05322 -0.05432 3.10806 D9 -2.97568 0.00072 0.00000 0.02480 0.02576 -2.94992 D10 0.08453 -0.00029 0.00000 -0.01078 -0.01079 0.07374 D11 -1.29881 0.00219 0.00000 0.04308 0.04316 -1.25565 D12 0.97194 0.00203 0.00000 0.01916 0.01807 0.99001 D13 2.92023 0.00227 0.00000 0.02773 0.02599 2.94622 D14 0.78344 0.00254 0.00000 0.05691 0.05892 0.84236 D15 3.05419 0.00238 0.00000 0.03298 0.03383 3.08802 D16 -1.28070 0.00262 0.00000 0.04156 0.04175 -1.23895 D17 2.92722 0.00090 0.00000 0.02683 0.02782 2.95504 D18 -1.08522 0.00074 0.00000 0.00291 0.00273 -1.08249 D19 0.86307 0.00098 0.00000 0.01148 0.01065 0.87373 D20 -0.87076 0.00505 0.00000 0.06948 0.06976 -0.80100 D21 -3.05837 0.00469 0.00000 0.07652 0.07651 -2.98186 D22 1.17820 0.00540 0.00000 0.08483 0.08485 1.26305 D23 0.93256 -0.00002 0.00000 0.00733 0.00684 0.93941 D24 -1.25504 -0.00038 0.00000 0.01437 0.01359 -1.24146 D25 2.98152 0.00033 0.00000 0.02268 0.02193 3.00345 D26 2.88471 -0.00361 0.00000 -0.05648 -0.05527 2.82944 D27 0.69710 -0.00397 0.00000 -0.04945 -0.04852 0.64858 D28 -1.34951 -0.00326 0.00000 -0.04114 -0.04018 -1.38969 D29 1.13200 0.00150 0.00000 0.03564 0.03461 1.16662 D30 -1.92736 0.00249 0.00000 0.07138 0.07125 -1.85611 D31 3.02493 -0.00177 0.00000 -0.02776 -0.03078 2.99415 D32 -0.03443 -0.00078 0.00000 0.00797 0.00585 -0.02858 D33 -0.68320 0.00578 0.00000 0.08230 0.08255 -0.60064 D34 2.54063 0.00677 0.00000 0.11804 0.11919 2.65982 D35 -1.05265 -0.00207 0.00000 -0.03238 -0.03253 -1.08519 D36 1.23664 -0.00239 0.00000 -0.06072 -0.05994 1.17669 D37 -2.99007 -0.00231 0.00000 -0.03154 -0.03118 -3.02124 D38 -3.12930 -0.00248 0.00000 -0.04179 -0.04324 3.11064 D39 -0.84001 -0.00280 0.00000 -0.07013 -0.07065 -0.91066 D40 1.21647 -0.00272 0.00000 -0.04095 -0.04188 1.17459 D41 1.06494 -0.00145 0.00000 -0.02652 -0.02640 1.03854 D42 -2.92896 -0.00177 0.00000 -0.05486 -0.05381 -2.98276 D43 -0.87247 -0.00169 0.00000 -0.02568 -0.02504 -0.89751 D44 2.55270 -0.00413 0.00000 -0.04488 -0.04490 2.50780 D45 -1.68416 -0.00533 0.00000 -0.06127 -0.06132 -1.74548 D46 0.43251 -0.00450 0.00000 -0.05824 -0.05879 0.37372 D47 0.72210 0.00225 0.00000 0.05877 0.05924 0.78134 D48 2.76842 0.00105 0.00000 0.04237 0.04283 2.81124 D49 -1.39809 0.00188 0.00000 0.04540 0.04536 -1.35273 D50 -1.16176 0.00433 0.00000 0.08408 0.08323 -1.07853 D51 0.88456 0.00312 0.00000 0.06768 0.06681 0.95137 D52 3.00124 0.00395 0.00000 0.07072 0.06934 3.07058 D53 0.05177 0.00021 0.00000 0.00963 0.00977 0.06154 D54 -1.91864 0.00384 0.00000 0.11169 0.11190 -1.80675 D55 1.92209 -0.00170 0.00000 0.00156 0.00191 1.92400 D56 1.95558 -0.00342 0.00000 -0.09214 -0.09180 1.86378 D57 -0.01484 0.00021 0.00000 0.00992 0.01033 -0.00451 D58 -2.45729 -0.00534 0.00000 -0.10021 -0.09966 -2.55695 D59 -1.83554 0.00200 0.00000 0.01235 0.01216 -1.82338 D60 2.47724 0.00563 0.00000 0.11441 0.11429 2.59152 D61 0.03478 0.00008 0.00000 0.00429 0.00430 0.03908 D62 -2.10907 -0.00082 0.00000 -0.00361 -0.00366 -2.11273 D63 1.01084 -0.00132 0.00000 -0.00733 -0.00769 1.00316 D64 2.40061 0.00553 0.00000 0.11224 0.11391 2.51453 D65 -0.76266 0.00503 0.00000 0.10852 0.10988 -0.65278 D66 -0.16533 0.00099 0.00000 0.03399 0.03363 -0.13170 D67 2.95458 0.00049 0.00000 0.03027 0.02960 2.98418 D68 2.04432 -0.00151 0.00000 -0.05962 -0.05942 1.98490 D69 -1.06039 -0.00079 0.00000 -0.05483 -0.05467 -1.11505 D70 0.10607 -0.00102 0.00000 -0.04106 -0.04062 0.06545 D71 -2.99864 -0.00030 0.00000 -0.03628 -0.03586 -3.03450 D72 -2.42094 -0.00577 0.00000 -0.12408 -0.12472 -2.54567 D73 0.75753 -0.00505 0.00000 -0.11930 -0.11997 0.63757 D74 0.30772 -0.00031 0.00000 -0.01191 -0.01227 0.29545 D75 2.51877 -0.00071 0.00000 -0.02662 -0.02667 2.49210 D76 -1.69978 -0.00137 0.00000 -0.03693 -0.03693 -1.73671 D77 -1.81074 -0.00168 0.00000 -0.03757 -0.03789 -1.84864 D78 0.40031 -0.00208 0.00000 -0.05227 -0.05229 0.34802 D79 2.46494 -0.00274 0.00000 -0.06259 -0.06255 2.40239 D80 2.42911 -0.00070 0.00000 -0.01987 -0.02026 2.40885 D81 -1.64302 -0.00110 0.00000 -0.03457 -0.03466 -1.67769 D82 0.42161 -0.00176 0.00000 -0.04489 -0.04492 0.37669 D83 0.22930 -0.00125 0.00000 -0.05752 -0.05728 0.17202 D84 -2.89479 -0.00092 0.00000 -0.05487 -0.05444 -2.94923 D85 -0.20750 0.00129 0.00000 0.06014 0.05992 -0.14758 D86 2.90408 0.00084 0.00000 0.05696 0.05685 2.96093 Item Value Threshold Converged? Maximum Force 0.012748 0.000450 NO RMS Force 0.002839 0.000300 NO Maximum Displacement 0.356296 0.001800 NO RMS Displacement 0.069052 0.001200 NO Predicted change in Energy=-1.486890D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323898 -0.719709 -0.673866 2 6 0 -1.403312 -1.387844 0.137123 3 6 0 -1.406509 1.330264 0.187940 4 6 0 -2.355104 0.688845 -0.601839 5 1 0 -2.930727 -1.253688 -1.417138 6 1 0 -3.039689 1.261542 -1.243055 7 6 0 0.316064 -0.676215 -1.077584 8 1 0 0.010430 -1.356176 -1.874036 9 6 0 0.289465 0.732041 -1.116977 10 1 0 -0.038086 1.351918 -1.953924 11 1 0 -1.341488 2.429246 0.132458 12 1 0 -1.271772 -2.473724 0.020336 13 6 0 -0.918947 0.705559 1.451769 14 1 0 0.172766 0.924964 1.597389 15 1 0 -1.455546 1.176991 2.318285 16 6 0 -1.137279 -0.812667 1.483665 17 1 0 -0.274459 -1.316476 1.989077 18 1 0 -2.063162 -1.028131 2.089333 19 6 0 1.457317 -1.062413 -0.199000 20 6 0 1.449860 1.206478 -0.305739 21 8 0 2.195001 0.093168 0.129465 22 8 0 1.851479 -2.109983 0.287816 23 8 0 1.842930 2.299809 0.069180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396991 0.000000 3 C 2.405556 2.718585 0.000000 4 C 1.410739 2.400960 1.391043 0.000000 5 H 1.098103 2.183283 3.402400 2.183916 0.000000 6 H 2.182129 3.406151 2.172497 1.098998 2.523601 7 C 2.671007 2.222202 2.931683 3.037245 3.315181 8 H 2.700849 2.458542 3.671025 3.375848 2.978199 9 C 3.022184 2.988674 2.221938 2.694621 3.795110 10 H 3.339929 3.707103 2.541777 2.763399 3.929974 11 H 3.395763 3.817594 1.102301 2.143737 4.300109 12 H 2.159966 1.100035 3.810062 3.400375 2.511365 13 C 2.919521 2.518976 1.491723 2.506020 4.014541 14 H 3.754581 3.156814 2.155209 3.358941 4.844127 15 H 3.647530 3.367280 2.136415 3.094288 4.694438 16 C 2.464071 1.488213 2.518639 2.843758 3.438840 17 H 3.412857 2.170055 3.395713 3.881139 4.319955 18 H 2.792557 2.091869 3.099761 3.205565 3.619238 19 C 3.826295 2.898635 3.751816 4.214705 4.558002 20 C 4.252877 3.881652 2.901359 3.851411 5.145597 21 O 4.661176 3.891184 3.808504 4.646837 5.520788 22 O 4.504605 3.337343 4.739173 5.130328 5.148749 23 O 5.199237 4.913399 3.393078 4.546313 6.133864 6 7 8 9 10 6 H 0.000000 7 C 3.878577 0.000000 8 H 4.068638 1.090915 0.000000 9 C 3.373357 1.409058 2.238672 0.000000 10 H 3.085956 2.237569 2.709706 1.091795 0.000000 11 H 2.477792 3.722307 4.492563 2.664883 2.685607 12 H 4.321331 2.637743 2.545899 3.742709 4.478305 13 C 3.474009 3.135630 4.021874 2.838912 3.576652 14 H 4.301310 3.120863 4.157011 2.723714 3.583095 15 H 3.898692 4.254985 5.112883 3.878668 4.504615 16 C 3.918738 2.948020 3.589818 3.344408 4.208405 17 H 4.973867 3.187955 3.873807 3.763244 4.766912 18 H 4.159449 3.976672 4.485052 4.348963 5.110136 19 C 5.168547 1.491146 2.232829 2.329512 3.338410 20 C 4.586680 2.329328 3.331472 1.493222 2.225230 21 O 5.536324 2.362059 3.299540 2.364919 3.303276 22 O 6.134678 2.505496 2.937906 3.534180 4.536586 23 O 5.161388 3.535973 4.527733 2.505617 2.920559 11 12 13 14 15 11 H 0.000000 12 H 4.904748 0.000000 13 C 2.211385 3.504472 0.000000 14 H 2.588794 4.015577 1.123023 0.000000 15 H 2.521704 4.317645 1.122958 1.798501 0.000000 16 C 3.518162 2.217776 1.534175 2.179107 2.180968 17 H 4.314628 2.491946 2.189221 2.318939 2.778618 18 H 4.037775 2.645144 2.172877 3.009312 2.298734 19 C 4.487188 3.080233 3.390781 2.970985 4.453810 20 C 3.078766 4.588844 2.991822 2.309138 3.915067 21 O 4.238399 4.315016 3.438050 2.633652 4.392277 22 O 5.551917 3.155717 4.117927 3.707285 5.085608 23 O 3.187676 5.700033 3.475795 2.648598 4.147184 16 17 18 19 20 16 C 0.000000 17 H 1.119698 0.000000 18 H 1.127172 1.814566 0.000000 19 C 3.102526 2.802013 4.198978 0.000000 20 C 3.737941 3.821616 4.803245 2.271412 0.000000 21 O 3.709244 3.397571 4.819787 1.409764 1.408580 22 O 3.470701 2.836116 4.443004 1.220556 3.393010 23 O 4.535408 4.609431 5.514867 3.394871 1.220836 21 22 23 21 O 0.000000 22 O 2.235387 0.000000 23 O 2.235364 4.415217 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.351116 0.475117 -0.777152 2 6 0 1.517907 1.275679 0.007990 3 6 0 1.267832 -1.422318 0.229294 4 6 0 2.252088 -0.923051 -0.617449 5 1 0 2.986330 0.902928 -1.564115 6 1 0 2.863631 -1.596057 -1.234599 7 6 0 -0.290662 0.658275 -1.126062 8 1 0 0.057104 1.256534 -1.969413 9 6 0 -0.397061 -0.745919 -1.077467 10 1 0 -0.150226 -1.443750 -1.880038 11 1 0 1.098802 -2.511481 0.244195 12 1 0 1.485727 2.360049 -0.174172 13 6 0 0.872967 -0.678583 1.460626 14 1 0 -0.230470 -0.784010 1.640881 15 1 0 1.384758 -1.145426 2.344460 16 6 0 1.233250 0.811150 1.392894 17 1 0 0.434434 1.424404 1.882317 18 1 0 2.190232 0.974004 1.965766 19 6 0 -1.368195 1.203769 -0.251489 20 6 0 -1.575939 -1.057840 -0.215687 21 8 0 -2.202326 0.145586 0.163128 22 8 0 -1.650112 2.311653 0.176147 23 8 0 -2.060080 -2.084099 0.234691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2236597 0.8515022 0.6608276 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 467.9977748429 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) = -0.442163126770E-01 A.U. after 15 cycles Convg = 0.6466D-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 0.005614010 0.006968683 0.006049222 2 6 -0.013730463 0.002992263 -0.005605987 3 6 -0.009588526 0.000801352 0.001763467 4 6 0.003695610 -0.009464940 0.001465242 5 1 0.001695337 0.000286046 -0.001236774 6 1 0.002254755 -0.000183292 -0.002262291 7 6 0.003798727 0.006145538 0.000346761 8 1 -0.004563794 -0.000378418 0.000976471 9 6 0.006914301 -0.007490303 -0.002063492 10 1 -0.006733082 0.000091009 0.002553847 11 1 0.005255232 0.000051277 -0.000418419 12 1 0.004539462 -0.000175485 -0.000172598 13 6 0.001981562 -0.009703142 -0.004401054 14 1 -0.000271980 0.001111276 0.001833147 15 1 -0.001230459 -0.000026426 -0.000498365 16 6 0.002681507 0.009525784 -0.001640735 17 1 0.000999390 -0.000059947 -0.001422918 18 1 0.001639638 -0.000634260 0.002365145 19 6 -0.001464081 -0.002012929 0.000906272 20 6 -0.003011125 0.002510353 0.001687837 21 8 -0.003460279 0.000021236 0.004613336 22 8 0.001249036 0.000578215 -0.002106028 23 8 0.001735221 -0.000953889 -0.002732085 ------------------------------------------------------------------- Cartesian Forces: Max 0.013730463 RMS 0.004094079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008671109 RMS 0.001730028 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 --- -0.08325 0.00039 0.00281 0.00527 0.00676 Eigenvalues --- 0.00792 0.01076 0.01377 0.01703 0.01783 Eigenvalues --- 0.01906 0.02102 0.02230 0.02700 0.02842 Eigenvalues --- 0.02915 0.03115 0.03170 0.03314 0.03555 Eigenvalues --- 0.03778 0.03857 0.03904 0.04118 0.04403 Eigenvalues --- 0.04861 0.05295 0.05746 0.06246 0.06542 Eigenvalues --- 0.07884 0.09731 0.10518 0.11043 0.11169 Eigenvalues --- 0.12309 0.13475 0.15127 0.16373 0.17809 Eigenvalues --- 0.17928 0.24584 0.24998 0.25892 0.29140 Eigenvalues --- 0.30673 0.31107 0.33260 0.37630 0.39647 Eigenvalues --- 0.39720 0.40320 0.40439 0.40561 0.40711 Eigenvalues --- 0.41917 0.42354 0.43716 0.45120 0.50253 Eigenvalues --- 0.84352 0.96545 0.97319 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D6 1 0.66015 0.57256 -0.14022 0.11653 -0.10636 D58 D60 D46 D33 D64 1 -0.10518 0.10170 -0.09599 0.09375 0.09181 RFO step: Lambda0=1.272891162D-05 Lambda=-8.09216674D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05173354 RMS(Int)= 0.00165919 Iteration 2 RMS(Cart)= 0.00197193 RMS(Int)= 0.00058260 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00058259 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63993 -0.00787 0.00000 -0.03433 -0.03441 2.60552 R2 2.66591 -0.00867 0.00000 -0.01107 -0.01085 2.65506 R3 2.07511 -0.00024 0.00000 0.00178 0.00178 2.07689 R4 4.19935 -0.00406 0.00000 -0.07668 -0.07648 4.12288 R5 2.07877 0.00073 0.00000 0.00163 0.00163 2.08039 R6 2.81232 0.00063 0.00000 0.01641 0.01620 2.82852 R7 2.62869 -0.00352 0.00000 -0.00224 -0.00194 2.62675 R8 4.19885 -0.00367 0.00000 -0.12171 -0.12171 4.07714 R9 2.08305 0.00038 0.00000 -0.00148 -0.00148 2.08157 R10 2.81895 -0.00173 0.00000 0.00733 0.00713 2.82607 R11 2.07680 -0.00018 0.00000 0.00015 0.00015 2.07695 R12 2.06153 0.00080 0.00000 0.00396 0.00396 2.06549 R13 2.66273 -0.00695 0.00000 -0.01748 -0.01704 2.64570 R14 2.81786 -0.00060 0.00000 -0.00115 -0.00111 2.81675 R15 2.06319 0.00011 0.00000 0.00069 0.00069 2.06388 R16 2.82178 -0.00102 0.00000 -0.00849 -0.00848 2.81330 R17 2.12221 0.00019 0.00000 0.00379 0.00379 2.12600 R18 2.12208 0.00019 0.00000 0.00483 0.00483 2.12692 R19 2.89917 -0.00778 0.00000 -0.04832 -0.04890 2.85027 R20 2.11592 0.00015 0.00000 0.00530 0.00530 2.12122 R21 2.13005 0.00005 0.00000 0.00146 0.00146 2.13150 R22 2.66407 -0.00044 0.00000 -0.00149 -0.00156 2.66251 R23 2.30652 -0.00093 0.00000 0.00032 0.00032 2.30683 R24 2.66183 -0.00011 0.00000 -0.00151 -0.00162 2.66021 R25 2.30705 -0.00113 0.00000 -0.00010 -0.00010 2.30695 A1 2.05157 0.00125 0.00000 0.01161 0.01110 2.06267 A2 2.12296 -0.00083 0.00000 -0.00975 -0.00983 2.11314 A3 2.10349 -0.00051 0.00000 -0.00571 -0.00588 2.09761 A4 1.61019 -0.00076 0.00000 0.00199 0.00202 1.61221 A5 2.08206 0.00094 0.00000 0.04496 0.04466 2.12672 A6 2.04678 0.00079 0.00000 0.01001 0.00906 2.05584 A7 1.73712 -0.00136 0.00000 -0.03780 -0.03832 1.69880 A8 1.80545 -0.00083 0.00000 -0.04721 -0.04719 1.75826 A9 2.04452 -0.00024 0.00000 -0.01234 -0.01530 2.02922 A10 1.63376 -0.00179 0.00000 -0.01712 -0.01707 1.61669 A11 2.06164 0.00158 0.00000 0.03653 0.03569 2.09733 A12 2.10692 0.00014 0.00000 -0.01177 -0.01212 2.09480 A13 1.76587 -0.00112 0.00000 -0.04083 -0.04012 1.72575 A14 1.70655 -0.00025 0.00000 -0.00892 -0.00963 1.69692 A15 2.02738 -0.00031 0.00000 0.00429 0.00324 2.03062 A16 2.06496 0.00067 0.00000 0.00741 0.00733 2.07229 A17 2.09936 -0.00040 0.00000 -0.00352 -0.00371 2.09565 A18 2.11269 -0.00035 0.00000 -0.00697 -0.00712 2.10558 A19 1.55350 -0.00073 0.00000 -0.01849 -0.01882 1.53468 A20 1.89730 -0.00037 0.00000 -0.00700 -0.00692 1.89037 A21 1.75907 -0.00077 0.00000 -0.00433 -0.00367 1.75540 A22 2.21085 -0.00066 0.00000 -0.01148 -0.01162 2.19923 A23 2.07505 0.00055 0.00000 0.02739 0.02762 2.10267 A24 1.86478 0.00112 0.00000 0.00228 0.00142 1.86620 A25 1.84115 0.00026 0.00000 0.02874 0.02898 1.87013 A26 1.63920 -0.00136 0.00000 -0.06780 -0.06749 1.57170 A27 1.76048 -0.00132 0.00000 -0.01978 -0.01955 1.74093 A28 2.20748 -0.00068 0.00000 -0.00891 -0.00932 2.19816 A29 1.86261 0.00122 0.00000 0.00972 0.00880 1.87141 A30 2.05920 0.00088 0.00000 0.03658 0.03558 2.09478 A31 1.92386 -0.00031 0.00000 -0.01061 -0.01063 1.91323 A32 1.89839 0.00029 0.00000 -0.00855 -0.00842 1.88997 A33 1.96658 -0.00016 0.00000 0.01600 0.01531 1.98189 A34 1.85714 -0.00027 0.00000 -0.01229 -0.01251 1.84463 A35 1.90603 0.00080 0.00000 0.01195 0.01222 1.91825 A36 1.90859 -0.00036 0.00000 0.00184 0.00205 1.91063 A37 1.97045 -0.00030 0.00000 0.01475 0.01408 1.98453 A38 1.95224 -0.00024 0.00000 -0.02459 -0.02436 1.92788 A39 1.83948 0.00081 0.00000 0.00953 0.00939 1.84888 A40 1.92303 0.00043 0.00000 0.00102 0.00142 1.92445 A41 1.89361 -0.00030 0.00000 0.01108 0.01086 1.90447 A42 1.88013 -0.00040 0.00000 -0.01157 -0.01164 1.86849 A43 1.90230 -0.00084 0.00000 0.00132 -0.00032 1.90198 A44 2.35244 0.00076 0.00000 0.00030 0.00111 2.35355 A45 2.02819 0.00007 0.00000 -0.00152 -0.00070 2.02749 A46 1.90479 -0.00084 0.00000 -0.00138 -0.00314 1.90166 A47 2.34842 0.00097 0.00000 0.00384 0.00465 2.35307 A48 2.02932 -0.00012 0.00000 -0.00182 -0.00103 2.02829 A49 1.87452 -0.00042 0.00000 0.00944 0.00676 1.88128 D1 -1.23382 -0.00046 0.00000 0.02922 0.02936 -1.20445 D2 -3.01833 0.00140 0.00000 0.06454 0.06600 -2.95233 D3 0.62297 -0.00167 0.00000 -0.02164 -0.02179 0.60118 D4 1.79923 -0.00140 0.00000 -0.01143 -0.01159 1.78764 D5 0.01471 0.00046 0.00000 0.02390 0.02505 0.03976 D6 -2.62717 -0.00261 0.00000 -0.06229 -0.06274 -2.68991 D7 0.08439 -0.00047 0.00000 -0.02981 -0.02976 0.05463 D8 3.10806 -0.00130 0.00000 -0.05954 -0.05985 3.04821 D9 -2.94992 0.00048 0.00000 0.01064 0.01108 -2.93884 D10 0.07374 -0.00036 0.00000 -0.01909 -0.01900 0.05474 D11 -1.25565 0.00078 0.00000 0.01182 0.01177 -1.24388 D12 0.99001 -0.00033 0.00000 -0.01014 -0.00996 0.98005 D13 2.94622 0.00044 0.00000 -0.01193 -0.01233 2.93389 D14 0.84236 0.00139 0.00000 0.05288 0.05246 0.89482 D15 3.08802 0.00028 0.00000 0.03092 0.03074 3.11875 D16 -1.23895 0.00105 0.00000 0.02913 0.02836 -1.21059 D17 2.95504 0.00033 0.00000 0.00911 0.00958 2.96462 D18 -1.08249 -0.00078 0.00000 -0.01285 -0.01214 -1.09463 D19 0.87373 -0.00001 0.00000 -0.01464 -0.01451 0.85922 D20 -0.80100 0.00206 0.00000 0.07188 0.07190 -0.72909 D21 -2.98186 0.00191 0.00000 0.07850 0.07849 -2.90337 D22 1.26305 0.00204 0.00000 0.09926 0.09917 1.36222 D23 0.93941 0.00096 0.00000 0.05090 0.05045 0.98985 D24 -1.24146 0.00082 0.00000 0.05753 0.05703 -1.18443 D25 3.00345 0.00094 0.00000 0.07829 0.07772 3.08117 D26 2.82944 -0.00128 0.00000 -0.02887 -0.02797 2.80147 D27 0.64858 -0.00143 0.00000 -0.02225 -0.02139 0.62719 D28 -1.38969 -0.00130 0.00000 -0.00149 -0.00070 -1.39040 D29 1.16662 0.00070 0.00000 0.00863 0.00832 1.17493 D30 -1.85611 0.00154 0.00000 0.03834 0.03833 -1.81778 D31 2.99415 -0.00130 0.00000 -0.04065 -0.04155 2.95260 D32 -0.02858 -0.00045 0.00000 -0.01094 -0.01154 -0.04011 D33 -0.60064 0.00208 0.00000 0.03188 0.03194 -0.56870 D34 2.65982 0.00292 0.00000 0.06159 0.06195 2.72177 D35 -1.08519 0.00070 0.00000 0.00702 0.00693 -1.07826 D36 1.17669 -0.00053 0.00000 -0.02173 -0.02226 1.15443 D37 -3.02124 -0.00022 0.00000 -0.00514 -0.00406 -3.02531 D38 3.11064 -0.00026 0.00000 -0.01877 -0.01908 3.09156 D39 -0.91066 -0.00148 0.00000 -0.04753 -0.04827 -0.95894 D40 1.17459 -0.00118 0.00000 -0.03094 -0.03008 1.14451 D41 1.03854 0.00044 0.00000 -0.00983 -0.00999 1.02855 D42 -2.98276 -0.00079 0.00000 -0.03858 -0.03918 -3.02195 D43 -0.89751 -0.00048 0.00000 -0.02199 -0.02099 -0.91850 D44 2.50780 -0.00161 0.00000 0.03849 0.03840 2.54620 D45 -1.74548 -0.00194 0.00000 0.01277 0.01293 -1.73256 D46 0.37372 -0.00231 0.00000 0.01959 0.01962 0.39335 D47 0.78134 0.00064 0.00000 0.06708 0.06703 0.84837 D48 2.81124 0.00031 0.00000 0.04136 0.04156 2.85280 D49 -1.35273 -0.00006 0.00000 0.04818 0.04825 -1.30448 D50 -1.07853 0.00216 0.00000 0.11776 0.11745 -0.96108 D51 0.95137 0.00183 0.00000 0.09205 0.09197 1.04335 D52 3.07058 0.00146 0.00000 0.09887 0.09867 -3.11394 D53 0.06154 0.00033 0.00000 0.00519 0.00534 0.06687 D54 -1.80675 0.00229 0.00000 0.07643 0.07595 -1.73080 D55 1.92400 -0.00057 0.00000 -0.00169 -0.00130 1.92270 D56 1.86378 -0.00131 0.00000 -0.03174 -0.03140 1.83237 D57 -0.00451 0.00064 0.00000 0.03950 0.03921 0.03470 D58 -2.55695 -0.00222 0.00000 -0.03862 -0.03804 -2.59499 D59 -1.82338 0.00086 0.00000 0.01209 0.01182 -1.81155 D60 2.59152 0.00282 0.00000 0.08333 0.08243 2.67396 D61 0.03908 -0.00004 0.00000 0.00521 0.00519 0.04427 D62 -2.11273 0.00116 0.00000 0.07572 0.07557 -2.03715 D63 1.00316 0.00071 0.00000 0.08084 0.08071 1.08386 D64 2.51453 0.00233 0.00000 0.09323 0.09340 2.60792 D65 -0.65278 0.00187 0.00000 0.09835 0.09853 -0.55425 D66 -0.13170 0.00082 0.00000 0.06701 0.06694 -0.06476 D67 2.98418 0.00037 0.00000 0.07213 0.07208 3.05626 D68 1.98490 -0.00057 0.00000 -0.04908 -0.04899 1.93591 D69 -1.11505 -0.00061 0.00000 -0.06954 -0.06923 -1.18428 D70 0.06545 -0.00072 0.00000 -0.07576 -0.07559 -0.01014 D71 -3.03450 -0.00076 0.00000 -0.09622 -0.09584 -3.13033 D72 -2.54567 -0.00266 0.00000 -0.12906 -0.13030 -2.67597 D73 0.63757 -0.00270 0.00000 -0.14952 -0.15055 0.48702 D74 0.29545 -0.00069 0.00000 -0.06972 -0.06974 0.22571 D75 2.49210 -0.00090 0.00000 -0.09029 -0.09027 2.40183 D76 -1.73671 -0.00132 0.00000 -0.09715 -0.09711 -1.83382 D77 -1.84864 -0.00076 0.00000 -0.07570 -0.07576 -1.92440 D78 0.34802 -0.00098 0.00000 -0.09627 -0.09629 0.25173 D79 2.40239 -0.00140 0.00000 -0.10313 -0.10313 2.29926 D80 2.40885 -0.00069 0.00000 -0.06870 -0.06878 2.34007 D81 -1.67769 -0.00090 0.00000 -0.08927 -0.08931 -1.76700 D82 0.37669 -0.00132 0.00000 -0.09613 -0.09615 0.28054 D83 0.17202 -0.00141 0.00000 -0.11387 -0.11385 0.05817 D84 -2.94923 -0.00107 0.00000 -0.11794 -0.11793 -3.06717 D85 -0.14758 0.00131 0.00000 0.11716 0.11696 -0.03062 D86 2.96093 0.00137 0.00000 0.13357 0.13313 3.09406 Item Value Threshold Converged? Maximum Force 0.008671 0.000450 NO RMS Force 0.001730 0.000300 NO Maximum Displacement 0.234849 0.001800 NO RMS Displacement 0.051651 0.001200 NO Predicted change in Energy=-5.676528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319424 -0.709384 -0.673661 2 6 0 -1.417028 -1.383906 0.121161 3 6 0 -1.388972 1.340682 0.172141 4 6 0 -2.328730 0.694655 -0.622625 5 1 0 -2.915654 -1.238797 -1.430054 6 1 0 -2.972421 1.266328 -1.305865 7 6 0 0.281189 -0.683812 -1.056072 8 1 0 -0.049762 -1.350265 -1.856687 9 6 0 0.249767 0.715592 -1.084334 10 1 0 -0.138015 1.331849 -1.898376 11 1 0 -1.255355 2.431393 0.095707 12 1 0 -1.233428 -2.463115 0.004661 13 6 0 -0.911409 0.700513 1.436506 14 1 0 0.170124 0.959776 1.606086 15 1 0 -1.472806 1.158174 2.297998 16 6 0 -1.090144 -0.796994 1.458717 17 1 0 -0.179945 -1.290758 1.892007 18 1 0 -1.958320 -1.055487 2.130807 19 6 0 1.410971 -1.074606 -0.165766 20 6 0 1.394586 1.198874 -0.264484 21 8 0 2.087031 0.088178 0.253741 22 8 0 1.839205 -2.132314 0.267867 23 8 0 1.823874 2.297220 0.051206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378782 0.000000 3 C 2.404972 2.725209 0.000000 4 C 1.404997 2.388478 1.390017 0.000000 5 H 1.099044 2.161759 3.398749 2.175927 0.000000 6 H 2.174747 3.388124 2.167335 1.099075 2.508844 7 C 2.628703 2.181732 2.897675 2.983240 3.266141 8 H 2.638493 2.404669 3.626406 3.301257 2.899617 9 C 2.966471 2.939272 2.157530 2.619592 3.736181 10 H 3.228793 3.617973 2.419094 2.613960 3.813505 11 H 3.404210 3.818807 1.101520 2.164345 4.307532 12 H 2.171424 1.100897 3.810659 3.400689 2.527300 13 C 2.902262 2.516066 1.495494 2.499770 3.999386 14 H 3.765792 3.196389 2.152225 3.358826 4.855296 15 H 3.610443 3.347223 2.135324 3.078554 4.661079 16 C 2.462893 1.496788 2.512814 2.844485 3.445675 17 H 3.390873 2.162163 3.368110 3.857786 4.303824 18 H 2.848724 2.107020 3.146769 3.283532 3.691859 19 C 3.782485 2.859296 3.713150 4.162255 4.510551 20 C 4.195563 3.837272 2.821161 3.774332 5.087137 21 O 4.573076 3.803030 3.695677 4.542551 5.442691 22 O 4.495042 3.344353 4.742573 5.114334 5.127377 23 O 5.170301 4.905000 3.354396 4.501819 6.095955 6 7 8 9 10 6 H 0.000000 7 C 3.801503 0.000000 8 H 3.961300 1.093011 0.000000 9 C 3.276413 1.400042 2.225761 0.000000 10 H 2.896415 2.224432 2.683889 1.092159 0.000000 11 H 2.504016 3.659517 4.423373 2.569409 2.536496 12 H 4.318602 2.566153 2.470652 3.672868 4.384431 13 C 3.476854 3.090565 3.974072 2.775463 3.481115 14 H 4.295233 3.130623 4.168386 2.702652 3.537604 15 H 3.904917 4.209418 5.057542 3.821428 4.406970 16 C 3.929781 2.866623 3.518581 3.248136 4.087615 17 H 4.956108 3.045029 3.751426 3.615066 4.609429 18 H 4.269653 3.912767 4.430531 4.283632 5.024660 19 C 5.098424 1.490561 2.251432 2.323138 3.345493 20 C 4.489964 2.326106 3.334571 1.488733 2.244137 21 O 5.423879 2.360644 3.330001 2.357887 3.336039 22 O 6.097470 2.505671 2.948479 3.530628 4.538991 23 O 5.090071 3.534472 4.522689 2.503759 2.929474 11 12 13 14 15 11 H 0.000000 12 H 4.895404 0.000000 13 C 2.216300 3.487467 0.000000 14 H 2.545367 4.031217 1.125029 0.000000 15 H 2.553127 4.293068 1.125517 1.793690 0.000000 16 C 3.508215 2.216026 1.508300 2.167080 2.161829 17 H 4.270552 2.458928 2.169720 2.295475 2.798855 18 H 4.098063 2.650922 2.159077 2.977733 2.272437 19 C 4.412447 2.991630 3.333433 2.969490 4.401319 20 C 2.944661 4.515426 2.908496 2.248446 3.845765 21 O 4.084994 4.194829 3.280935 2.502609 4.242207 22 O 5.516644 3.101578 4.117828 3.760011 5.090988 23 O 3.082472 5.657743 3.456921 2.634634 4.148927 16 17 18 19 20 16 C 0.000000 17 H 1.122500 0.000000 18 H 1.127942 1.809695 0.000000 19 C 2.995261 2.610012 4.077590 0.000000 20 C 3.623093 3.650736 4.696972 2.275682 0.000000 21 O 3.511401 3.118423 4.603935 1.408939 1.407723 22 O 3.432534 2.724521 4.364780 1.220724 3.402631 23 O 4.477360 4.503047 5.465380 3.403936 1.220783 21 22 23 21 O 0.000000 22 O 2.234323 0.000000 23 O 2.233863 4.434856 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.346609 0.484633 -0.720455 2 6 0 1.504297 1.281077 0.026021 3 6 0 1.239942 -1.422908 0.238954 4 6 0 2.233998 -0.909358 -0.585828 5 1 0 2.988232 0.914210 -1.502556 6 1 0 2.827245 -1.574472 -1.228982 7 6 0 -0.245544 0.661044 -1.120089 8 1 0 0.143787 1.247177 -1.956476 9 6 0 -0.335538 -0.735005 -1.064728 10 1 0 -0.000803 -1.430182 -1.837706 11 1 0 1.012411 -2.500602 0.226613 12 1 0 1.415250 2.363180 -0.155910 13 6 0 0.816809 -0.669184 1.459347 14 1 0 -0.283519 -0.823358 1.635979 15 1 0 1.334430 -1.121159 2.350737 16 6 0 1.124690 0.805897 1.393674 17 1 0 0.259754 1.401579 1.789977 18 1 0 2.010475 1.028226 2.055648 19 6 0 -1.339208 1.200716 -0.263104 20 6 0 -1.519827 -1.067485 -0.226132 21 8 0 -2.114520 0.127978 0.219841 22 8 0 -1.675089 2.315575 0.103558 23 8 0 -2.043470 -2.103698 0.151190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2281407 0.8822214 0.6756763 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9933623919 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) = -0.480013837916E-01 A.U. after 15 cycles Convg = 0.5039D-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 -0.009379243 0.010210266 -0.008011508 2 6 0.007232462 -0.002994034 0.012951147 3 6 -0.001913456 -0.002764295 0.005110453 4 6 -0.003470871 -0.003670860 -0.000483810 5 1 -0.000226764 0.000428403 -0.001022282 6 1 0.000641961 -0.000052189 -0.001296176 7 6 0.003732930 -0.007514815 -0.000991082 8 1 -0.000195166 -0.000512070 0.000609165 9 6 0.003061894 0.006832996 -0.005845684 10 1 -0.000393807 0.000730578 -0.000624171 11 1 0.000988710 0.000136715 0.000701246 12 1 -0.000209774 -0.000216982 0.000008736 13 6 0.000320316 0.010068281 -0.001459101 14 1 -0.001026581 0.000531863 0.003000485 15 1 -0.001110079 0.000111529 -0.000673013 16 6 -0.001067357 -0.010524602 -0.002058257 17 1 0.000645445 -0.000135819 -0.000623687 18 1 0.001259408 -0.000565441 0.000969258 19 6 -0.001329685 -0.002796769 0.000351522 20 6 0.000502085 0.003095411 0.000320520 21 8 0.000649770 -0.000671062 0.001795519 22 8 0.000551903 0.000765230 -0.001291435 23 8 0.000735896 -0.000492335 -0.001437842 ------------------------------------------------------------------- Cartesian Forces: Max 0.012951147 RMS 0.003771599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013938602 RMS 0.001784107 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 --- -0.08302 -0.00237 0.00054 0.00591 0.00662 Eigenvalues --- 0.00798 0.01076 0.01370 0.01674 0.01769 Eigenvalues --- 0.01869 0.02080 0.02214 0.02669 0.02867 Eigenvalues --- 0.02948 0.03080 0.03145 0.03346 0.03571 Eigenvalues --- 0.03740 0.03858 0.03895 0.04175 0.04360 Eigenvalues --- 0.04915 0.05362 0.06142 0.06235 0.06534 Eigenvalues --- 0.07865 0.09675 0.10452 0.11002 0.11100 Eigenvalues --- 0.12258 0.13447 0.15066 0.16379 0.17773 Eigenvalues --- 0.18169 0.24550 0.24882 0.26222 0.29028 Eigenvalues --- 0.30641 0.31065 0.33146 0.37811 0.39647 Eigenvalues --- 0.39720 0.40323 0.40433 0.40557 0.40709 Eigenvalues --- 0.41924 0.42457 0.43713 0.45224 0.50357 Eigenvalues --- 0.84251 0.96530 0.97317 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D6 1 0.65156 0.56694 -0.14296 0.12001 -0.11171 D58 D60 D64 D72 D33 1 -0.10676 0.10646 0.10011 -0.09822 0.09545 RFO step: Lambda0=1.061548160D-04 Lambda=-7.64563660D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08187301 RMS(Int)= 0.00522935 Iteration 2 RMS(Cart)= 0.00603433 RMS(Int)= 0.00098611 Iteration 3 RMS(Cart)= 0.00002623 RMS(Int)= 0.00098574 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60552 0.01394 0.00000 0.08935 0.08979 2.69531 R2 2.65506 -0.00425 0.00000 -0.03429 -0.03356 2.62150 R3 2.07689 0.00062 0.00000 -0.00145 -0.00145 2.07545 R4 4.12288 0.00296 0.00000 -0.11306 -0.11395 4.00892 R5 2.08039 0.00018 0.00000 0.00283 0.00283 2.08322 R6 2.82852 -0.00259 0.00000 -0.05201 -0.05156 2.77695 R7 2.62675 0.00337 0.00000 0.02227 0.02249 2.64924 R8 4.07714 0.00646 0.00000 0.04422 0.04470 4.12184 R9 2.08157 0.00021 0.00000 0.00405 0.00405 2.08563 R10 2.82607 -0.00036 0.00000 -0.03607 -0.03652 2.78955 R11 2.07695 0.00040 0.00000 0.00031 0.00031 2.07726 R12 2.06549 -0.00007 0.00000 0.00220 0.00220 2.06769 R13 2.64570 0.00766 0.00000 0.06557 0.06508 2.71078 R14 2.81675 -0.00051 0.00000 -0.01200 -0.01191 2.80484 R15 2.06388 0.00102 0.00000 0.00286 0.00286 2.06674 R16 2.81330 0.00128 0.00000 -0.00691 -0.00686 2.80644 R17 2.12600 -0.00041 0.00000 -0.00470 -0.00470 2.12130 R18 2.12692 0.00008 0.00000 -0.00024 -0.00024 2.12668 R19 2.85027 0.00846 0.00000 0.09578 0.09575 2.94602 R20 2.12122 0.00034 0.00000 0.00102 0.00102 2.12224 R21 2.13150 -0.00026 0.00000 -0.00534 -0.00534 2.12616 R22 2.66251 0.00186 0.00000 -0.00373 -0.00390 2.65860 R23 2.30683 -0.00093 0.00000 -0.00044 -0.00044 2.30639 R24 2.66021 0.00259 0.00000 0.00615 0.00593 2.66614 R25 2.30695 -0.00056 0.00000 -0.00135 -0.00135 2.30560 A1 2.06267 -0.00110 0.00000 -0.01667 -0.01736 2.04530 A2 2.11314 0.00127 0.00000 -0.00643 -0.00641 2.10673 A3 2.09761 -0.00019 0.00000 0.01834 0.01839 2.11600 A4 1.61221 -0.00137 0.00000 0.02760 0.02703 1.63924 A5 2.12672 0.00028 0.00000 -0.03872 -0.03851 2.08821 A6 2.05584 0.00008 0.00000 0.03113 0.03046 2.08629 A7 1.69880 -0.00108 0.00000 -0.04831 -0.04796 1.65084 A8 1.75826 0.00280 0.00000 0.02574 0.02327 1.78153 A9 2.02922 -0.00044 0.00000 0.00534 0.00618 2.03540 A10 1.61669 -0.00066 0.00000 -0.00901 -0.00991 1.60678 A11 2.09733 -0.00048 0.00000 -0.00324 -0.00306 2.09426 A12 2.09480 0.00140 0.00000 0.02827 0.02504 2.11984 A13 1.72575 -0.00058 0.00000 -0.05326 -0.05364 1.67212 A14 1.69692 0.00189 0.00000 0.07179 0.07261 1.76954 A15 2.03062 -0.00113 0.00000 -0.02776 -0.02509 2.00553 A16 2.07229 0.00086 0.00000 -0.02038 -0.02112 2.05117 A17 2.09565 -0.00065 0.00000 0.01739 0.01775 2.11340 A18 2.10558 -0.00024 0.00000 0.00074 0.00107 2.10665 A19 1.53468 -0.00023 0.00000 0.02058 0.02102 1.55570 A20 1.89037 -0.00018 0.00000 0.00578 0.00527 1.89564 A21 1.75540 0.00058 0.00000 0.00554 0.00573 1.76112 A22 2.19923 0.00014 0.00000 -0.01744 -0.01680 2.18243 A23 2.10267 -0.00037 0.00000 0.00299 0.00294 2.10561 A24 1.86620 0.00015 0.00000 -0.00205 -0.00321 1.86300 A25 1.87013 -0.00162 0.00000 -0.03433 -0.03440 1.83573 A26 1.57170 0.00013 0.00000 0.00593 0.00498 1.57668 A27 1.74093 0.00204 0.00000 0.03426 0.03469 1.77562 A28 2.19816 0.00084 0.00000 -0.00614 -0.00525 2.19291 A29 1.87141 -0.00093 0.00000 -0.01321 -0.01413 1.85728 A30 2.09478 -0.00010 0.00000 0.01875 0.01878 2.11356 A31 1.91323 0.00118 0.00000 0.03677 0.03910 1.95233 A32 1.88997 -0.00045 0.00000 -0.00253 -0.00267 1.88730 A33 1.98189 -0.00039 0.00000 -0.01684 -0.02136 1.96053 A34 1.84463 -0.00056 0.00000 0.00065 -0.00013 1.84451 A35 1.91825 -0.00049 0.00000 -0.00060 0.00075 1.91900 A36 1.91063 0.00070 0.00000 -0.01644 -0.01526 1.89537 A37 1.98453 -0.00104 0.00000 -0.01533 -0.01863 1.96590 A38 1.92788 0.00040 0.00000 0.00922 0.00892 1.93680 A39 1.84888 0.00031 0.00000 0.03021 0.03207 1.88095 A40 1.92445 0.00069 0.00000 -0.01792 -0.01615 1.90830 A41 1.90447 0.00004 0.00000 -0.00110 -0.00082 1.90366 A42 1.86849 -0.00040 0.00000 -0.00261 -0.00341 1.86508 A43 1.90198 -0.00014 0.00000 0.00569 0.00338 1.90536 A44 2.35355 0.00023 0.00000 -0.00071 0.00005 2.35361 A45 2.02749 -0.00008 0.00000 -0.00428 -0.00352 2.02397 A46 1.90166 -0.00048 0.00000 0.00542 0.00302 1.90467 A47 2.35307 0.00025 0.00000 -0.00089 -0.00010 2.35297 A48 2.02829 0.00024 0.00000 -0.00377 -0.00300 2.02529 A49 1.88128 0.00140 0.00000 0.01095 0.00738 1.88866 D1 -1.20445 -0.00182 0.00000 0.01025 0.01043 -1.19402 D2 -2.95233 0.00029 0.00000 0.05592 0.05590 -2.89643 D3 0.60118 0.00063 0.00000 0.06014 0.05921 0.66039 D4 1.78764 -0.00199 0.00000 -0.02435 -0.02395 1.76369 D5 0.03976 0.00012 0.00000 0.02132 0.02151 0.06127 D6 -2.68991 0.00046 0.00000 0.02555 0.02482 -2.66509 D7 0.05463 -0.00015 0.00000 -0.06917 -0.06990 -0.01527 D8 3.04821 -0.00030 0.00000 -0.08627 -0.08639 2.96182 D9 -2.93884 -0.00011 0.00000 -0.03273 -0.03310 -2.97194 D10 0.05474 -0.00026 0.00000 -0.04983 -0.04959 0.00515 D11 -1.24388 -0.00013 0.00000 0.02019 0.02041 -1.22348 D12 0.98005 -0.00011 0.00000 0.01068 0.01187 0.99192 D13 2.93389 0.00025 0.00000 0.01274 0.01261 2.94650 D14 0.89482 -0.00024 0.00000 -0.02057 -0.02056 0.87425 D15 3.11875 -0.00022 0.00000 -0.03009 -0.02910 3.08965 D16 -1.21059 0.00014 0.00000 -0.02802 -0.02836 -1.23895 D17 2.96462 -0.00031 0.00000 -0.02236 -0.02252 2.94210 D18 -1.09463 -0.00028 0.00000 -0.03188 -0.03106 -1.12569 D19 0.85922 0.00007 0.00000 -0.02981 -0.03032 0.82889 D20 -0.72909 0.00071 0.00000 0.07120 0.07229 -0.65680 D21 -2.90337 0.00026 0.00000 0.09930 0.10051 -2.80286 D22 1.36222 0.00036 0.00000 0.08117 0.08163 1.44386 D23 0.98985 0.00071 0.00000 0.12614 0.12712 1.11697 D24 -1.18443 0.00026 0.00000 0.15424 0.15534 -1.02908 D25 3.08117 0.00036 0.00000 0.13611 0.13646 -3.06556 D26 2.80147 0.00087 0.00000 0.08610 0.08630 2.88778 D27 0.62719 0.00042 0.00000 0.11420 0.11453 0.74172 D28 -1.39040 0.00052 0.00000 0.09607 0.09564 -1.29475 D29 1.17493 0.00148 0.00000 0.04348 0.04492 1.21985 D30 -1.81778 0.00167 0.00000 0.05924 0.05987 -1.75791 D31 2.95260 0.00033 0.00000 -0.02477 -0.02387 2.92873 D32 -0.04011 0.00052 0.00000 -0.00901 -0.00892 -0.04903 D33 -0.56870 -0.00053 0.00000 -0.03892 -0.03867 -0.60737 D34 2.72177 -0.00035 0.00000 -0.02317 -0.02372 2.69805 D35 -1.07826 -0.00157 0.00000 -0.02911 -0.02917 -1.10742 D36 1.15443 -0.00101 0.00000 -0.04168 -0.04075 1.11368 D37 -3.02531 -0.00087 0.00000 -0.01787 -0.01626 -3.04157 D38 3.09156 -0.00085 0.00000 -0.01602 -0.01766 3.07390 D39 -0.95894 -0.00029 0.00000 -0.02859 -0.02924 -0.98818 D40 1.14451 -0.00016 0.00000 -0.00478 -0.00475 1.13976 D41 1.02855 -0.00001 0.00000 0.00729 0.00519 1.03374 D42 -3.02195 0.00055 0.00000 -0.00528 -0.00639 -3.02834 D43 -0.91850 0.00068 0.00000 0.01853 0.01810 -0.90040 D44 2.54620 0.00124 0.00000 0.17594 0.17679 2.72298 D45 -1.73256 0.00095 0.00000 0.19479 0.19637 -1.53619 D46 0.39335 0.00126 0.00000 0.16092 0.16176 0.55510 D47 0.84837 0.00060 0.00000 0.13781 0.13680 0.98517 D48 2.85280 0.00031 0.00000 0.15666 0.15639 3.00919 D49 -1.30448 0.00062 0.00000 0.12280 0.12177 -1.18271 D50 -0.96108 0.00052 0.00000 0.16690 0.16666 -0.79442 D51 1.04335 0.00023 0.00000 0.18575 0.18625 1.22960 D52 -3.11394 0.00054 0.00000 0.15188 0.15164 -2.96230 D53 0.06687 -0.00046 0.00000 -0.00896 -0.00967 0.05720 D54 -1.73080 0.00028 0.00000 0.01414 0.01374 -1.71706 D55 1.92270 0.00079 0.00000 0.00995 0.00960 1.93230 D56 1.83237 -0.00084 0.00000 0.01462 0.01410 1.84648 D57 0.03470 -0.00010 0.00000 0.03772 0.03751 0.07221 D58 -2.59499 0.00041 0.00000 0.03353 0.03337 -2.56161 D59 -1.81155 -0.00111 0.00000 -0.01679 -0.01698 -1.82854 D60 2.67396 -0.00038 0.00000 0.00631 0.00643 2.68039 D61 0.04427 0.00013 0.00000 0.00211 0.00229 0.04656 D62 -2.03715 -0.00008 0.00000 0.07254 0.07284 -1.96431 D63 1.08386 0.00053 0.00000 0.11854 0.11905 1.20292 D64 2.60792 -0.00008 0.00000 0.04419 0.04374 2.65166 D65 -0.55425 0.00053 0.00000 0.09019 0.08995 -0.46429 D66 -0.06476 0.00001 0.00000 0.08047 0.07989 0.01513 D67 3.05626 0.00062 0.00000 0.12647 0.12611 -3.10082 D68 1.93591 -0.00142 0.00000 -0.11185 -0.11185 1.82406 D69 -1.18428 -0.00163 0.00000 -0.15921 -0.15942 -1.34370 D70 -0.01014 -0.00019 0.00000 -0.08408 -0.08351 -0.09365 D71 -3.13033 -0.00040 0.00000 -0.13144 -0.13108 3.02177 D72 -2.67597 -0.00007 0.00000 -0.08004 -0.07964 -2.75561 D73 0.48702 -0.00028 0.00000 -0.12741 -0.12721 0.35981 D74 0.22571 -0.00047 0.00000 -0.16178 -0.16002 0.06568 D75 2.40183 -0.00018 0.00000 -0.17523 -0.17423 2.22760 D76 -1.83382 -0.00024 0.00000 -0.18946 -0.18804 -2.02186 D77 -1.92440 -0.00136 0.00000 -0.19725 -0.19616 -2.12056 D78 0.25173 -0.00106 0.00000 -0.21071 -0.21037 0.04136 D79 2.29926 -0.00113 0.00000 -0.22494 -0.22418 2.07508 D80 2.34007 -0.00081 0.00000 -0.18830 -0.18779 2.15227 D81 -1.76700 -0.00051 0.00000 -0.20176 -0.20201 -1.96900 D82 0.28054 -0.00057 0.00000 -0.21599 -0.21582 0.06472 D83 0.05817 -0.00007 0.00000 -0.13236 -0.13239 -0.07421 D84 -3.06717 -0.00056 0.00000 -0.16872 -0.16886 3.04716 D85 -0.03062 0.00021 0.00000 0.13421 0.13457 0.10396 D86 3.09406 0.00038 0.00000 0.17167 0.17215 -3.01697 Item Value Threshold Converged? Maximum Force 0.013939 0.000450 NO RMS Force 0.001784 0.000300 NO Maximum Displacement 0.460117 0.001800 NO RMS Displacement 0.082288 0.001200 NO Predicted change in Energy=-7.731520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348665 -0.673814 -0.670310 2 6 0 -1.386510 -1.350639 0.136215 3 6 0 -1.397152 1.335702 0.192064 4 6 0 -2.337735 0.713061 -0.640397 5 1 0 -2.945174 -1.222842 -1.411230 6 1 0 -2.930490 1.300918 -1.355516 7 6 0 0.261458 -0.711781 -1.037041 8 1 0 -0.078363 -1.369577 -1.842673 9 6 0 0.258941 0.721800 -1.087794 10 1 0 -0.138840 1.329908 -1.905166 11 1 0 -1.212338 2.419996 0.101356 12 1 0 -1.198497 -2.424818 -0.025219 13 6 0 -1.001289 0.743566 1.485022 14 1 0 0.014684 1.092412 1.810916 15 1 0 -1.716289 1.111520 2.272354 16 6 0 -1.046480 -0.814571 1.461524 17 1 0 -0.062265 -1.220574 1.818876 18 1 0 -1.829184 -1.170635 2.187110 19 6 0 1.396326 -1.106769 -0.165789 20 6 0 1.433639 1.171730 -0.298375 21 8 0 2.040591 0.051136 0.306938 22 8 0 1.878482 -2.169820 0.190650 23 8 0 1.970484 2.247890 -0.092834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426294 0.000000 3 C 2.384789 2.686943 0.000000 4 C 1.387240 2.401418 1.401916 0.000000 5 H 1.098280 2.200080 3.393092 2.170458 0.000000 6 H 2.169698 3.411728 2.178839 1.099240 2.524418 7 C 2.636033 2.121430 2.907555 2.990535 3.268591 8 H 2.648167 2.372257 3.632891 3.299637 2.902806 9 C 2.986912 2.915598 2.181183 2.634951 3.761995 10 H 3.228482 3.592945 2.445763 2.610609 3.825706 11 H 3.385021 3.774816 1.103665 2.174935 4.308237 12 H 2.192041 1.102394 3.772028 3.394494 2.533111 13 C 2.910299 2.520589 1.476168 2.510861 4.004213 14 H 3.855056 3.276654 2.161748 3.418584 4.950090 15 H 3.499512 3.276288 2.116533 3.004843 4.530805 16 C 2.502042 1.469501 2.521542 2.901563 3.467627 17 H 3.423831 2.145202 3.311041 3.868428 4.329522 18 H 2.946445 2.105832 3.232428 3.435364 3.767785 19 C 3.803544 2.809779 3.727901 4.180938 4.518099 20 C 4.224948 3.808471 2.877637 3.814526 5.113358 21 O 4.554792 3.706635 3.671701 4.528281 5.425217 22 O 4.565967 3.366630 4.797756 5.174758 5.170149 23 O 5.246416 4.926590 3.500604 4.606113 6.160183 6 7 8 9 10 6 H 0.000000 7 C 3.786940 0.000000 8 H 3.937448 1.094174 0.000000 9 C 3.252619 1.434482 2.248883 0.000000 10 H 2.845394 2.254412 2.700886 1.093674 0.000000 11 H 2.515325 3.643632 4.407495 2.542167 2.523256 12 H 4.318634 2.467741 2.381464 3.626900 4.330710 13 C 3.478665 3.173856 4.048545 2.864966 3.546968 14 H 4.329413 3.380365 4.406672 2.932496 3.726826 15 H 3.830352 4.264739 5.076621 3.917143 4.470762 16 C 3.995059 2.822072 3.487548 3.250166 4.093556 17 H 4.966025 2.918892 3.664614 3.510658 4.514345 18 H 4.457762 3.869945 4.398192 4.320483 5.084948 19 C 5.092519 1.484258 2.248492 2.342521 3.364456 20 C 4.492200 2.338215 3.336053 1.485103 2.253771 21 O 5.388632 2.356616 3.336048 2.359945 3.358360 22 O 6.128855 2.499574 2.933263 3.552294 4.550838 23 O 5.148852 3.545695 4.510630 2.499655 2.928564 11 12 13 14 15 11 H 0.000000 12 H 4.846488 0.000000 13 C 2.183916 3.515448 0.000000 14 H 2.488104 4.148989 1.122542 0.000000 15 H 2.584436 4.248839 1.125392 1.791524 0.000000 16 C 3.512832 2.196909 1.558969 2.210141 2.194519 17 H 4.186442 2.478289 2.202515 2.314279 2.894841 18 H 4.198035 2.620141 2.200569 2.943256 2.286535 19 C 4.394834 2.913781 3.449271 3.263846 4.533621 20 C 2.952820 4.465189 3.048393 2.543389 4.066241 21 O 4.029307 4.090522 3.334723 2.729561 4.370518 22 O 5.534217 3.095065 4.296079 4.091596 5.293681 23 O 3.193382 5.646346 3.685655 2.963874 4.525235 16 17 18 19 20 16 C 0.000000 17 H 1.123040 0.000000 18 H 1.125115 1.805573 0.000000 19 C 2.949716 2.465630 3.993010 0.000000 20 C 3.632302 3.527549 4.723380 2.282659 0.000000 21 O 3.407715 2.885344 4.472464 1.406873 1.410860 22 O 3.465144 2.705307 4.327934 1.220491 3.406316 23 O 4.571298 4.451623 5.596601 3.404221 1.220070 21 22 23 21 O 0.000000 22 O 2.229898 0.000000 23 O 2.233934 4.427752 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.348739 0.502566 -0.763702 2 6 0 1.439976 1.288665 0.004747 3 6 0 1.304465 -1.382998 0.256768 4 6 0 2.262402 -0.875733 -0.632282 5 1 0 2.960814 0.962393 -1.551193 6 1 0 2.808923 -1.545961 -1.310838 7 6 0 -0.261639 0.659945 -1.095109 8 1 0 0.098953 1.237774 -1.951441 9 6 0 -0.338582 -0.771446 -1.040905 10 1 0 0.010315 -1.458316 -1.817179 11 1 0 1.058909 -2.458966 0.248243 12 1 0 1.308173 2.357210 -0.232132 13 6 0 0.965282 -0.677784 1.508447 14 1 0 -0.062161 -0.944774 1.873384 15 1 0 1.673295 -1.027333 2.310345 16 6 0 1.095321 0.869607 1.370411 17 1 0 0.141506 1.354804 1.711058 18 1 0 1.909459 1.232798 2.056818 19 6 0 -1.357086 1.179727 -0.239045 20 6 0 -1.521567 -1.096730 -0.204084 21 8 0 -2.055082 0.096869 0.326209 22 8 0 -1.773704 2.291060 0.045501 23 8 0 -2.112719 -2.123497 0.087223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209389 0.8629183 0.6660736 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 469.2709048777 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) = -0.473621102518E-01 A.U. after 16 cycles Convg = 0.3054D-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 0.013089475 -0.006821888 0.009767732 2 6 -0.006280042 0.005383389 -0.029186470 3 6 0.011811652 0.008617663 -0.011751825 4 6 -0.001003945 -0.004723884 0.002297826 5 1 0.000116521 -0.000554348 0.001056443 6 1 -0.000283595 0.000100157 0.000562812 7 6 -0.011725449 0.009928522 0.003184174 8 1 0.002601433 0.001166313 -0.001365248 9 6 -0.007812851 -0.011454938 0.007489662 10 1 0.002283884 -0.001428702 0.000325868 11 1 -0.001618087 0.000688542 -0.000635683 12 1 -0.003079379 -0.001332186 0.001545051 13 6 -0.002141150 -0.025437901 0.006826134 14 1 0.000717973 -0.000874198 -0.002960648 15 1 -0.000689394 -0.000840152 -0.000341582 16 6 0.003680514 0.025129508 0.011421161 17 1 -0.000047945 0.000348574 -0.000142145 18 1 0.000422074 0.001329058 0.000729336 19 6 0.001676419 0.001326808 -0.002010601 20 6 -0.003377700 -0.001823623 0.000241256 21 8 0.002680169 0.001718536 -0.000304732 22 8 -0.000586364 -0.001526437 0.001522113 23 8 -0.000434214 0.001081189 0.001729366 ------------------------------------------------------------------- Cartesian Forces: Max 0.029186470 RMS 0.007298617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021276901 RMS 0.003057905 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 --- -0.08371 -0.00132 0.00119 0.00627 0.00694 Eigenvalues --- 0.00812 0.01079 0.01378 0.01724 0.01768 Eigenvalues --- 0.01888 0.02088 0.02250 0.02679 0.02872 Eigenvalues --- 0.02946 0.03100 0.03159 0.03355 0.03587 Eigenvalues --- 0.03747 0.03865 0.03894 0.04168 0.04360 Eigenvalues --- 0.04945 0.05370 0.06214 0.06508 0.06583 Eigenvalues --- 0.07885 0.09660 0.10436 0.10959 0.11033 Eigenvalues --- 0.12238 0.13437 0.15014 0.16376 0.17788 Eigenvalues --- 0.18564 0.24368 0.24647 0.26704 0.29028 Eigenvalues --- 0.30642 0.31060 0.32879 0.37905 0.39647 Eigenvalues --- 0.39720 0.40324 0.40434 0.40558 0.40707 Eigenvalues --- 0.41930 0.42491 0.43697 0.45265 0.50428 Eigenvalues --- 0.84228 0.96501 0.97317 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D6 1 0.64463 0.57558 -0.14207 0.12042 -0.11309 D46 D58 D60 D33 R1 1 -0.10855 -0.10692 0.10347 0.09651 -0.09617 RFO step: Lambda0=8.699758281D-04 Lambda=-7.94902104D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.09319247 RMS(Int)= 0.00423355 Iteration 2 RMS(Cart)= 0.00568512 RMS(Int)= 0.00094541 Iteration 3 RMS(Cart)= 0.00001310 RMS(Int)= 0.00094534 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69531 -0.01823 0.00000 -0.07907 -0.07819 2.61712 R2 2.62150 -0.00148 0.00000 0.00678 0.00793 2.62943 R3 2.07545 -0.00050 0.00000 0.00435 0.00435 2.07979 R4 4.00892 -0.00674 0.00000 -0.01587 -0.01527 3.99366 R5 2.08322 0.00055 0.00000 0.00472 0.00472 2.08795 R6 2.77695 0.01326 0.00000 0.07572 0.07494 2.85189 R7 2.64924 -0.00042 0.00000 0.00270 0.00290 2.65214 R8 4.12184 -0.01085 0.00000 0.11826 0.11714 4.23898 R9 2.08563 0.00046 0.00000 -0.00325 -0.00325 2.08238 R10 2.78955 0.00542 0.00000 0.05028 0.05082 2.84037 R11 2.07726 -0.00016 0.00000 0.00070 0.00070 2.07796 R12 2.06769 -0.00050 0.00000 -0.00071 -0.00071 2.06698 R13 2.71078 -0.01155 0.00000 -0.06452 -0.06565 2.64512 R14 2.80484 0.00195 0.00000 0.02047 0.02066 2.82550 R15 2.06674 -0.00187 0.00000 -0.00323 -0.00323 2.06351 R16 2.80644 -0.00094 0.00000 0.00186 0.00150 2.80794 R17 2.12130 -0.00048 0.00000 -0.00009 -0.00009 2.12121 R18 2.12668 -0.00008 0.00000 0.00611 0.00611 2.13279 R19 2.94602 -0.02128 0.00000 -0.11530 -0.11550 2.83053 R20 2.12224 -0.00021 0.00000 0.00527 0.00527 2.12750 R21 2.12616 -0.00024 0.00000 0.00040 0.00040 2.12656 R22 2.65860 0.00064 0.00000 0.00366 0.00407 2.66267 R23 2.30639 0.00154 0.00000 0.00063 0.00063 2.30702 R24 2.66614 -0.00130 0.00000 0.00374 0.00379 2.66993 R25 2.30560 0.00105 0.00000 0.00126 0.00126 2.30686 A1 2.04530 0.00155 0.00000 0.01374 0.01354 2.05884 A2 2.10673 -0.00159 0.00000 -0.00216 -0.00178 2.10495 A3 2.11600 0.00013 0.00000 -0.01293 -0.01307 2.10293 A4 1.63924 0.00242 0.00000 0.05184 0.05218 1.69143 A5 2.08821 -0.00078 0.00000 0.02405 0.02313 2.11134 A6 2.08629 -0.00009 0.00000 -0.00458 -0.00599 2.08030 A7 1.65084 0.00216 0.00000 0.03010 0.02799 1.67884 A8 1.78153 -0.00354 0.00000 -0.05684 -0.05613 1.72540 A9 2.03540 0.00042 0.00000 -0.02898 -0.02737 2.00802 A10 1.60678 0.00068 0.00000 0.02568 0.02291 1.62969 A11 2.09426 0.00112 0.00000 0.02407 0.02410 2.11836 A12 2.11984 -0.00296 0.00000 -0.05492 -0.05478 2.06506 A13 1.67212 0.00114 0.00000 0.01636 0.01728 1.68940 A14 1.76954 -0.00169 0.00000 -0.04983 -0.05064 1.71890 A15 2.00553 0.00181 0.00000 0.03388 0.03420 2.03973 A16 2.05117 -0.00086 0.00000 0.01367 0.01257 2.06374 A17 2.11340 0.00047 0.00000 -0.01399 -0.01352 2.09988 A18 2.10665 0.00031 0.00000 -0.00495 -0.00499 2.10166 A19 1.55570 0.00138 0.00000 0.04518 0.04457 1.60027 A20 1.89564 -0.00005 0.00000 -0.02228 -0.02376 1.87188 A21 1.76112 -0.00071 0.00000 -0.03857 -0.03700 1.72413 A22 2.18243 -0.00037 0.00000 0.02322 0.02446 2.20689 A23 2.10561 -0.00015 0.00000 -0.02057 -0.02002 2.08559 A24 1.86300 0.00009 0.00000 0.00123 -0.00061 1.86238 A25 1.83573 0.00210 0.00000 0.04249 0.04116 1.87690 A26 1.57668 0.00083 0.00000 -0.02085 -0.02032 1.55636 A27 1.77562 -0.00379 0.00000 -0.06766 -0.06820 1.70742 A28 2.19291 -0.00148 0.00000 0.01462 0.01467 2.20758 A29 1.85728 0.00209 0.00000 0.01703 0.01788 1.87516 A30 2.11356 -0.00040 0.00000 -0.00998 -0.01186 2.10169 A31 1.95233 -0.00216 0.00000 -0.01301 -0.01269 1.93964 A32 1.88730 0.00037 0.00000 -0.04248 -0.04176 1.84554 A33 1.96053 0.00185 0.00000 0.01490 0.01241 1.97293 A34 1.84451 0.00139 0.00000 0.01069 0.00970 1.85421 A35 1.91900 -0.00018 0.00000 0.02287 0.02375 1.94275 A36 1.89537 -0.00129 0.00000 0.00589 0.00650 1.90187 A37 1.96590 0.00036 0.00000 0.03008 0.02606 1.99196 A38 1.93680 0.00000 0.00000 -0.04132 -0.04028 1.89652 A39 1.88095 0.00082 0.00000 -0.00641 -0.00570 1.87524 A40 1.90830 -0.00027 0.00000 0.01952 0.02161 1.92991 A41 1.90366 -0.00104 0.00000 0.00408 0.00469 1.90835 A42 1.86508 0.00010 0.00000 -0.00770 -0.00880 1.85627 A43 1.90536 0.00023 0.00000 -0.00157 -0.00170 1.90366 A44 2.35361 -0.00050 0.00000 -0.00573 -0.00568 2.34792 A45 2.02397 0.00029 0.00000 0.00745 0.00751 2.03148 A46 1.90467 0.00081 0.00000 -0.00134 -0.00238 1.90230 A47 2.35297 -0.00015 0.00000 0.00431 0.00477 2.35774 A48 2.02529 -0.00066 0.00000 -0.00331 -0.00284 2.02245 A49 1.88866 -0.00315 0.00000 -0.01287 -0.01318 1.87547 D1 -1.19402 0.00199 0.00000 -0.00521 -0.00476 -1.19877 D2 -2.89643 -0.00182 0.00000 -0.07382 -0.07391 -2.97035 D3 0.66039 -0.00070 0.00000 -0.04136 -0.04043 0.61996 D4 1.76369 0.00250 0.00000 -0.01466 -0.01390 1.74979 D5 0.06127 -0.00131 0.00000 -0.08328 -0.08306 -0.02179 D6 -2.66509 -0.00019 0.00000 -0.05081 -0.04958 -2.71466 D7 -0.01527 0.00044 0.00000 -0.00993 -0.00814 -0.02341 D8 2.96182 -0.00009 0.00000 -0.04622 -0.04495 2.91687 D9 -2.97194 0.00012 0.00000 -0.00164 -0.00026 -2.97221 D10 0.00515 -0.00042 0.00000 -0.03793 -0.03707 -0.03192 D11 -1.22348 0.00022 0.00000 0.00544 0.00416 -1.21932 D12 0.99192 0.00038 0.00000 0.04384 0.04299 1.03492 D13 2.94650 0.00015 0.00000 0.02054 0.01954 2.96604 D14 0.87425 0.00003 0.00000 0.04043 0.04121 0.91546 D15 3.08965 0.00018 0.00000 0.07884 0.08004 -3.11349 D16 -1.23895 -0.00005 0.00000 0.05553 0.05658 -1.18237 D17 2.94210 0.00035 0.00000 0.00704 0.00864 2.95074 D18 -1.12569 0.00050 0.00000 0.04544 0.04747 -1.07821 D19 0.82889 0.00028 0.00000 0.02214 0.02401 0.85291 D20 -0.65680 -0.00065 0.00000 0.11212 0.11241 -0.54439 D21 -2.80286 -0.00056 0.00000 0.09558 0.09597 -2.70689 D22 1.44386 -0.00118 0.00000 0.13142 0.13073 1.57459 D23 1.11697 0.00002 0.00000 0.13726 0.13800 1.25497 D24 -1.02908 0.00011 0.00000 0.12073 0.12156 -0.90753 D25 -3.06556 -0.00050 0.00000 0.15657 0.15632 -2.90924 D26 2.88778 0.00071 0.00000 0.13148 0.13252 3.02029 D27 0.74172 0.00080 0.00000 0.11494 0.11608 0.85780 D28 -1.29475 0.00018 0.00000 0.15078 0.15084 -1.14391 D29 1.21985 -0.00235 0.00000 -0.07386 -0.07462 1.14524 D30 -1.75791 -0.00184 0.00000 -0.03681 -0.03693 -1.79484 D31 2.92873 -0.00050 0.00000 -0.03698 -0.03701 2.89172 D32 -0.04903 0.00001 0.00000 0.00007 0.00068 -0.04836 D33 -0.60737 -0.00020 0.00000 -0.02025 -0.01923 -0.62660 D34 2.69805 0.00032 0.00000 0.01680 0.01847 2.71652 D35 -1.10742 0.00276 0.00000 0.10206 0.10219 -1.00524 D36 1.11368 0.00193 0.00000 0.11940 0.11948 1.23315 D37 -3.04157 0.00121 0.00000 0.09471 0.09652 -2.94505 D38 3.07390 0.00141 0.00000 0.07250 0.07202 -3.13727 D39 -0.98818 0.00059 0.00000 0.08985 0.08931 -0.89887 D40 1.13976 -0.00014 0.00000 0.06516 0.06635 1.20611 D41 1.03374 -0.00042 0.00000 0.04341 0.04306 1.07680 D42 -3.02834 -0.00125 0.00000 0.06076 0.06035 -2.96799 D43 -0.90040 -0.00197 0.00000 0.03607 0.03739 -0.86301 D44 2.72298 -0.00127 0.00000 0.12556 0.12479 2.84777 D45 -1.53619 -0.00056 0.00000 0.10553 0.10548 -1.43070 D46 0.55510 -0.00079 0.00000 0.09390 0.09351 0.64862 D47 0.98517 -0.00008 0.00000 0.14393 0.14326 1.12843 D48 3.00919 0.00063 0.00000 0.12390 0.12395 3.13314 D49 -1.18271 0.00041 0.00000 0.11227 0.11198 -1.07072 D50 -0.79442 -0.00106 0.00000 0.14070 0.14079 -0.65363 D51 1.22960 -0.00035 0.00000 0.12067 0.12148 1.35108 D52 -2.96230 -0.00058 0.00000 0.10903 0.10951 -2.85279 D53 0.05720 0.00090 0.00000 -0.06641 -0.06450 -0.00730 D54 -1.71706 -0.00120 0.00000 -0.07896 -0.07762 -1.79468 D55 1.93230 -0.00169 0.00000 -0.11825 -0.11716 1.81514 D56 1.84648 0.00250 0.00000 -0.01281 -0.01201 1.83447 D57 0.07221 0.00040 0.00000 -0.02536 -0.02512 0.04709 D58 -2.56161 -0.00009 0.00000 -0.06465 -0.06467 -2.62628 D59 -1.82854 0.00169 0.00000 -0.01358 -0.01276 -1.84130 D60 2.68039 -0.00041 0.00000 -0.02613 -0.02588 2.65451 D61 0.04656 -0.00090 0.00000 -0.06542 -0.06542 -0.01886 D62 -1.96431 0.00095 0.00000 0.10147 0.10211 -1.86220 D63 1.20292 -0.00013 0.00000 0.09335 0.09404 1.29695 D64 2.65166 -0.00021 0.00000 0.07658 0.07655 2.72821 D65 -0.46429 -0.00130 0.00000 0.06846 0.06847 -0.39582 D66 0.01513 0.00064 0.00000 0.06156 0.06139 0.07652 D67 -3.10082 -0.00045 0.00000 0.05344 0.05331 -3.04751 D68 1.82406 0.00225 0.00000 0.07452 0.07279 1.89685 D69 -1.34370 0.00188 0.00000 0.05690 0.05541 -1.28829 D70 -0.09365 0.00075 0.00000 0.04879 0.04927 -0.04437 D71 3.02177 0.00038 0.00000 0.03117 0.03190 3.05367 D72 -2.75561 0.00072 0.00000 0.00348 0.00394 -2.75167 D73 0.35981 0.00035 0.00000 -0.01414 -0.01343 0.34637 D74 0.06568 -0.00082 0.00000 -0.14148 -0.14185 -0.07617 D75 2.22760 -0.00077 0.00000 -0.15930 -0.15933 2.06826 D76 -2.02186 -0.00138 0.00000 -0.15528 -0.15488 -2.17674 D77 -2.12056 0.00077 0.00000 -0.15280 -0.15310 -2.27366 D78 0.04136 0.00083 0.00000 -0.17063 -0.17058 -0.12922 D79 2.07508 0.00022 0.00000 -0.16661 -0.16612 1.90896 D80 2.15227 -0.00007 0.00000 -0.18127 -0.18197 1.97031 D81 -1.96900 -0.00001 0.00000 -0.19910 -0.19945 -2.16845 D82 0.06472 -0.00063 0.00000 -0.19507 -0.19499 -0.13027 D83 -0.07421 0.00004 0.00000 -0.03023 -0.02954 -0.10375 D84 3.04716 0.00088 0.00000 -0.02401 -0.02330 3.02386 D85 0.10396 -0.00069 0.00000 -0.01221 -0.01199 0.09197 D86 -3.01697 -0.00040 0.00000 0.00157 0.00152 -3.01546 Item Value Threshold Converged? Maximum Force 0.021277 0.000450 NO RMS Force 0.003058 0.000300 NO Maximum Displacement 0.446469 0.001800 NO RMS Displacement 0.092803 0.001200 NO Predicted change in Energy=-5.923819D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359944 -0.676142 -0.633605 2 6 0 -1.379092 -1.316740 0.105016 3 6 0 -1.428407 1.387425 0.158802 4 6 0 -2.381480 0.715075 -0.621758 5 1 0 -2.979521 -1.238134 -1.348842 6 1 0 -2.995846 1.266855 -1.347868 7 6 0 0.263101 -0.726747 -1.087195 8 1 0 -0.060803 -1.371264 -1.909436 9 6 0 0.292726 0.672677 -1.089660 10 1 0 -0.041330 1.327767 -1.896906 11 1 0 -1.241603 2.466116 0.033049 12 1 0 -1.212851 -2.404634 0.006824 13 6 0 -1.020568 0.775692 1.469772 14 1 0 -0.062332 1.224090 1.844900 15 1 0 -1.819461 1.074590 2.208839 16 6 0 -0.938928 -0.719071 1.419017 17 1 0 0.109272 -1.065785 1.639359 18 1 0 -1.592923 -1.155581 2.224071 19 6 0 1.370620 -1.178537 -0.190045 20 6 0 1.390557 1.096433 -0.182416 21 8 0 1.972484 -0.050596 0.402287 22 8 0 1.844113 -2.264321 0.105399 23 8 0 1.897550 2.164632 0.121076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384918 0.000000 3 C 2.398745 2.705149 0.000000 4 C 1.391434 2.379340 1.403451 0.000000 5 H 1.100579 2.163620 3.401838 2.168255 0.000000 6 H 2.165590 3.376348 2.177488 1.099610 2.505042 7 C 2.662456 2.113352 2.980508 3.047833 3.293109 8 H 2.719741 2.408086 3.709220 3.375865 2.975046 9 C 3.010641 2.860072 2.243172 2.715162 3.798154 10 H 3.314748 3.576412 2.480621 2.734538 3.939186 11 H 3.401308 3.786038 1.101946 2.189574 4.318732 12 H 2.171096 1.104894 3.801220 3.390191 2.513896 13 C 2.885471 2.523761 1.503061 2.496047 3.979645 14 H 3.877227 3.349160 2.176181 3.423732 4.977200 15 H 3.381815 3.215347 2.110318 2.908160 4.399037 16 C 2.496875 1.509156 2.503009 2.881405 3.477713 17 H 3.378641 2.152304 3.251883 3.806305 4.301126 18 H 2.997415 2.135905 3.280134 3.495700 3.833428 19 C 3.790284 2.768948 3.813188 4.224973 4.502231 20 C 4.172751 3.684695 2.854411 3.816636 5.090023 21 O 4.498257 3.595074 3.700439 4.537832 5.385077 22 O 4.554397 3.359606 4.903823 5.221225 5.141528 23 O 5.173568 4.780858 3.415767 4.578550 6.125790 6 7 8 9 10 6 H 0.000000 7 C 3.829247 0.000000 8 H 3.986164 1.093799 0.000000 9 C 3.351780 1.399740 2.230407 0.000000 10 H 3.005715 2.229201 2.699130 1.091963 0.000000 11 H 2.534270 3.703168 4.460159 2.613630 2.541893 12 H 4.300476 2.488095 2.463153 3.597066 4.350571 13 C 3.475925 3.231595 4.116991 2.878549 3.549397 14 H 4.336023 3.536785 4.564089 3.006953 3.743301 15 H 3.751135 4.294848 5.102477 3.937381 4.481406 16 C 3.978751 2.779574 3.503578 3.122082 3.998822 17 H 4.899642 2.751855 3.565977 3.240903 4.272814 18 H 4.538186 3.820105 4.413592 4.228358 5.055384 19 C 5.136781 1.495190 2.245534 2.323393 3.344927 20 C 4.541789 2.326751 3.343438 1.485898 2.245727 21 O 5.429827 2.365952 3.349998 2.360215 3.352852 22 O 6.164931 2.507192 2.913042 3.530003 4.524070 23 O 5.187401 3.534320 4.523350 2.503452 2.920934 11 12 13 14 15 11 H 0.000000 12 H 4.870905 0.000000 13 C 2.229476 3.505947 0.000000 14 H 2.493214 4.227275 1.122496 0.000000 15 H 2.646569 4.161952 1.128623 1.800640 0.000000 16 C 3.486823 2.215952 1.497851 2.173861 2.148576 17 H 4.108457 2.491123 2.167103 2.305477 2.936925 18 H 4.247434 2.573086 2.150900 2.854700 2.241699 19 C 4.489652 2.866425 3.505964 3.459331 4.583431 20 C 2.975016 4.367038 2.940429 2.497437 4.002848 21 O 4.098845 3.980483 3.283388 2.801148 4.348393 22 O 5.648354 3.061769 4.394267 4.339286 5.384659 23 O 3.154826 5.528639 3.501935 2.774406 4.400354 16 17 18 19 20 16 C 0.000000 17 H 1.125827 0.000000 18 H 1.125327 1.802060 0.000000 19 C 2.852052 2.224956 3.822443 0.000000 20 C 3.359635 3.104149 4.445661 2.275071 0.000000 21 O 3.155459 2.456118 4.153554 1.409025 1.412867 22 O 3.443647 2.607526 4.187038 1.220822 3.403413 23 O 4.248059 3.992332 5.256406 3.398711 1.220737 21 22 23 21 O 0.000000 22 O 2.237231 0.000000 23 O 2.234262 4.429303 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291433 0.814890 -0.608076 2 6 0 1.265317 1.379076 0.131369 3 6 0 1.468751 -1.318377 0.117419 4 6 0 2.392485 -0.572679 -0.631130 5 1 0 2.887667 1.429756 -1.299248 6 1 0 3.047490 -1.069409 -1.361451 7 6 0 -0.323645 0.727945 -1.100492 8 1 0 -0.025812 1.411141 -1.901076 9 6 0 -0.272996 -0.670353 -1.138845 10 1 0 0.109232 -1.284024 -1.957191 11 1 0 1.345831 -2.402294 -0.038463 12 1 0 1.038392 2.457938 0.058212 13 6 0 1.008353 -0.765353 1.437036 14 1 0 0.072266 -1.277230 1.785921 15 1 0 1.812715 -1.037520 2.180487 16 6 0 0.841909 0.723154 1.422897 17 1 0 -0.227397 1.003756 1.635814 18 1 0 1.458567 1.174977 2.248700 19 6 0 -1.467592 1.092336 -0.209315 20 6 0 -1.357241 -1.179501 -0.259598 21 8 0 -2.012006 -0.083145 0.344950 22 8 0 -2.006583 2.141305 0.106216 23 8 0 -1.806360 -2.282400 0.008923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2284631 0.8812713 0.6767530 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 471.0875776688 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) = -0.468397001250E-01 A.U. after 16 cycles Convg = 0.4788D-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 -0.004585341 -0.001417557 -0.007209696 2 6 0.008237605 -0.005869187 0.019281445 3 6 -0.003001835 -0.010723168 -0.000453633 4 6 0.011939654 0.015540240 0.002768128 5 1 -0.000715640 0.000397805 0.000301141 6 1 -0.000721218 0.000328154 0.000812364 7 6 0.002496681 -0.007071078 -0.000988817 8 1 -0.000845763 0.000572635 -0.000302073 9 6 -0.002356850 0.010756229 0.001015222 10 1 -0.001478538 0.000140638 0.001077938 11 1 -0.000989351 -0.001911297 0.000552269 12 1 -0.001063930 0.001166829 0.000648318 13 6 -0.007695352 0.019270484 -0.008819728 14 1 0.000963865 -0.000283424 -0.001976806 15 1 0.000914092 0.000917529 0.000806711 16 6 -0.000370478 -0.020980591 -0.008036879 17 1 -0.002221379 0.000290956 0.004328103 18 1 -0.000301007 -0.000859511 -0.000321369 19 6 0.001479962 -0.001431389 -0.000845162 20 6 0.001483396 0.000651529 0.000058236 21 8 0.001304297 -0.000159965 -0.004001401 22 8 -0.000738288 0.000977837 0.000115013 23 8 -0.001734582 -0.000303700 0.001190675 ------------------------------------------------------------------- Cartesian Forces: Max 0.020980591 RMS 0.005817843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017150705 RMS 0.002766539 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 --- -0.08395 -0.00910 0.00305 0.00670 0.00789 Eigenvalues --- 0.00978 0.01120 0.01403 0.01761 0.01807 Eigenvalues --- 0.01889 0.02156 0.02334 0.02766 0.02884 Eigenvalues --- 0.02940 0.03114 0.03159 0.03420 0.03609 Eigenvalues --- 0.03762 0.03864 0.03894 0.04187 0.04357 Eigenvalues --- 0.04950 0.05420 0.06201 0.06501 0.06807 Eigenvalues --- 0.07923 0.09614 0.10373 0.10900 0.11006 Eigenvalues --- 0.12150 0.13416 0.14941 0.16369 0.17782 Eigenvalues --- 0.19179 0.24097 0.24617 0.26902 0.29421 Eigenvalues --- 0.30697 0.31643 0.32873 0.37897 0.39646 Eigenvalues --- 0.39720 0.40324 0.40437 0.40570 0.40706 Eigenvalues --- 0.41982 0.42491 0.43676 0.45230 0.50468 Eigenvalues --- 0.84348 0.96498 0.97321 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D6 1 -0.64231 -0.57811 0.14129 -0.11896 0.11365 D58 D46 D60 D64 D33 1 0.11035 0.10576 -0.10312 -0.09628 -0.09529 RFO step: Lambda0=9.494001096D-07 Lambda=-1.35470134D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.08099192 RMS(Int)= 0.00271292 Iteration 2 RMS(Cart)= 0.00411937 RMS(Int)= 0.00073852 Iteration 3 RMS(Cart)= 0.00000677 RMS(Int)= 0.00073850 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61712 0.00947 0.00000 0.02013 0.02098 2.63809 R2 2.62943 0.00715 0.00000 0.00440 0.00585 2.63528 R3 2.07979 0.00000 0.00000 -0.00025 -0.00025 2.07954 R4 3.99366 0.00490 0.00000 0.15909 0.15941 4.15306 R5 2.08795 -0.00137 0.00000 -0.00088 -0.00088 2.08706 R6 2.85189 -0.00871 0.00000 -0.03583 -0.03667 2.81522 R7 2.65214 -0.01302 0.00000 -0.02599 -0.02544 2.62669 R8 4.23898 -0.00322 0.00000 -0.14105 -0.14137 4.09761 R9 2.08238 -0.00210 0.00000 -0.00116 -0.00116 2.08121 R10 2.84037 -0.00884 0.00000 -0.03138 -0.03168 2.80869 R11 2.07796 0.00003 0.00000 0.00149 0.00149 2.07945 R12 2.06698 0.00014 0.00000 -0.00148 -0.00148 2.06550 R13 2.64512 0.00941 0.00000 0.01663 0.01559 2.66071 R14 2.82550 -0.00080 0.00000 -0.00604 -0.00635 2.81915 R15 2.06351 -0.00026 0.00000 -0.00071 -0.00071 2.06280 R16 2.80794 -0.00005 0.00000 0.00140 0.00111 2.80905 R17 2.12121 0.00005 0.00000 0.00038 0.00038 2.12159 R18 2.13279 0.00012 0.00000 -0.00055 -0.00055 2.13224 R19 2.83053 0.01715 0.00000 0.07139 0.06992 2.90045 R20 2.12750 -0.00131 0.00000 -0.00345 -0.00345 2.12405 R21 2.12656 0.00028 0.00000 0.00127 0.00127 2.12783 R22 2.66267 -0.00028 0.00000 0.00390 0.00472 2.66739 R23 2.30702 -0.00113 0.00000 -0.00097 -0.00097 2.30605 R24 2.66993 0.00002 0.00000 -0.00239 -0.00155 2.66838 R25 2.30686 -0.00069 0.00000 -0.00064 -0.00064 2.30622 A1 2.05884 -0.00068 0.00000 0.00584 0.00510 2.06394 A2 2.10495 0.00102 0.00000 -0.00021 0.00008 2.10502 A3 2.10293 -0.00024 0.00000 -0.00554 -0.00506 2.09787 A4 1.69143 -0.00624 0.00000 -0.09301 -0.09356 1.59787 A5 2.11134 0.00107 0.00000 -0.02803 -0.02677 2.08456 A6 2.08030 -0.00093 0.00000 0.01324 0.01403 2.09433 A7 1.67884 0.00133 0.00000 0.04284 0.04142 1.72026 A8 1.72540 0.00514 0.00000 0.04265 0.04246 1.76786 A9 2.00802 -0.00008 0.00000 0.01979 0.01767 2.02569 A10 1.62969 -0.00152 0.00000 -0.02459 -0.02654 1.60315 A11 2.11836 -0.00134 0.00000 -0.00557 -0.00551 2.11285 A12 2.06506 0.00119 0.00000 0.00133 0.00175 2.06681 A13 1.68940 -0.00117 0.00000 -0.03251 -0.03201 1.65738 A14 1.71890 0.00361 0.00000 0.06023 0.06106 1.77996 A15 2.03973 -0.00017 0.00000 0.00373 0.00331 2.04304 A16 2.06374 0.00150 0.00000 0.00037 -0.00076 2.06298 A17 2.09988 -0.00019 0.00000 -0.00217 -0.00174 2.09814 A18 2.10166 -0.00102 0.00000 0.00536 0.00590 2.10756 A19 1.60027 0.00020 0.00000 0.01307 0.01307 1.61334 A20 1.87188 -0.00113 0.00000 -0.05115 -0.05181 1.82007 A21 1.72413 0.00174 0.00000 0.03273 0.03356 1.75769 A22 2.20689 0.00011 0.00000 0.00680 0.00614 2.21303 A23 2.08559 -0.00027 0.00000 -0.00058 -0.00052 2.08507 A24 1.86238 -0.00019 0.00000 -0.00224 -0.00174 1.86064 A25 1.87690 0.00052 0.00000 0.05109 0.04973 1.92663 A26 1.55636 -0.00316 0.00000 -0.07102 -0.07053 1.48583 A27 1.70742 0.00305 0.00000 0.01054 0.01117 1.71859 A28 2.20758 0.00193 0.00000 0.00992 0.01010 2.21768 A29 1.87516 -0.00190 0.00000 -0.00080 -0.00139 1.87377 A30 2.10169 0.00005 0.00000 -0.00164 -0.00140 2.10029 A31 1.93964 -0.00102 0.00000 -0.00014 0.00005 1.93969 A32 1.84554 -0.00148 0.00000 0.00495 0.00510 1.85064 A33 1.97293 0.00318 0.00000 0.00511 0.00464 1.97757 A34 1.85421 0.00062 0.00000 0.00919 0.00907 1.86327 A35 1.94275 -0.00157 0.00000 -0.00801 -0.00841 1.93434 A36 1.90187 0.00017 0.00000 -0.01041 -0.00973 1.89214 A37 1.99196 -0.00426 0.00000 -0.01836 -0.01889 1.97306 A38 1.89652 0.00313 0.00000 0.03865 0.03877 1.93529 A39 1.87524 0.00087 0.00000 0.00393 0.00408 1.87932 A40 1.92991 0.00022 0.00000 -0.02001 -0.02025 1.90966 A41 1.90835 0.00192 0.00000 0.01238 0.01326 1.92161 A42 1.85627 -0.00173 0.00000 -0.01598 -0.01623 1.84005 A43 1.90366 -0.00040 0.00000 0.00051 -0.00061 1.90305 A44 2.34792 0.00022 0.00000 0.00178 0.00234 2.35026 A45 2.03148 0.00018 0.00000 -0.00228 -0.00172 2.02976 A46 1.90230 0.00023 0.00000 -0.00017 -0.00125 1.90104 A47 2.35774 -0.00039 0.00000 -0.00123 -0.00070 2.35704 A48 2.02245 0.00015 0.00000 0.00131 0.00186 2.02431 A49 1.87547 0.00239 0.00000 0.00486 0.00484 1.88031 D1 -1.19877 -0.00158 0.00000 -0.01317 -0.01277 -1.21154 D2 -2.97035 0.00055 0.00000 0.00192 0.00059 -2.96976 D3 0.61996 0.00043 0.00000 -0.01594 -0.01650 0.60346 D4 1.74979 -0.00102 0.00000 -0.01324 -0.01263 1.73715 D5 -0.02179 0.00111 0.00000 0.00185 0.00072 -0.02106 D6 -2.71466 0.00099 0.00000 -0.01601 -0.01637 -2.73103 D7 -0.02341 -0.00009 0.00000 -0.00750 -0.00777 -0.03118 D8 2.91687 0.00142 0.00000 0.01294 0.01275 2.92962 D9 -2.97221 -0.00080 0.00000 -0.00804 -0.00849 -2.98070 D10 -0.03192 0.00072 0.00000 0.01240 0.01203 -0.01989 D11 -1.21932 -0.00015 0.00000 0.07455 0.07386 -1.14545 D12 1.03492 -0.00028 0.00000 0.07261 0.07132 1.10624 D13 2.96604 -0.00013 0.00000 0.06851 0.06673 3.03277 D14 0.91546 -0.00004 0.00000 0.03575 0.03494 0.95040 D15 -3.11349 -0.00017 0.00000 0.03381 0.03239 -3.08110 D16 -1.18237 -0.00002 0.00000 0.02971 0.02781 -1.15456 D17 2.95074 0.00120 0.00000 0.07446 0.07472 3.02545 D18 -1.07821 0.00107 0.00000 0.07252 0.07217 -1.00604 D19 0.85291 0.00122 0.00000 0.06843 0.06759 0.92050 D20 -0.54439 0.00110 0.00000 0.05920 0.05851 -0.48589 D21 -2.70689 0.00142 0.00000 0.06867 0.06906 -2.63783 D22 1.57459 0.00142 0.00000 0.06595 0.06607 1.64065 D23 1.25497 -0.00341 0.00000 -0.02085 -0.02240 1.23257 D24 -0.90753 -0.00309 0.00000 -0.01137 -0.01185 -0.91937 D25 -2.90924 -0.00308 0.00000 -0.01409 -0.01484 -2.92408 D26 3.02029 0.00068 0.00000 0.05424 0.05303 3.07332 D27 0.85780 0.00100 0.00000 0.06372 0.06358 0.92138 D28 -1.14391 0.00101 0.00000 0.06100 0.06059 -1.08332 D29 1.14524 0.00365 0.00000 0.05610 0.05606 1.20130 D30 -1.79484 0.00204 0.00000 0.03654 0.03635 -1.75849 D31 2.89172 0.00110 0.00000 0.00122 0.00117 2.89288 D32 -0.04836 -0.00052 0.00000 -0.01835 -0.01855 -0.06690 D33 -0.62660 0.00015 0.00000 0.00051 0.00056 -0.62603 D34 2.71652 -0.00147 0.00000 -0.01905 -0.01915 2.69737 D35 -1.00524 -0.00277 0.00000 0.03147 0.03383 -0.97141 D36 1.23315 -0.00181 0.00000 0.02614 0.02691 1.26007 D37 -2.94505 -0.00204 0.00000 0.01443 0.01614 -2.92891 D38 -3.13727 -0.00097 0.00000 0.04621 0.04713 -3.09013 D39 -0.89887 -0.00001 0.00000 0.04088 0.04022 -0.85866 D40 1.20611 -0.00024 0.00000 0.02917 0.02944 1.23555 D41 1.07680 -0.00131 0.00000 0.03692 0.03887 1.11567 D42 -2.96799 -0.00035 0.00000 0.03159 0.03195 -2.93604 D43 -0.86301 -0.00058 0.00000 0.01988 0.02118 -0.84184 D44 2.84777 0.00069 0.00000 0.03199 0.03162 2.87939 D45 -1.43070 0.00010 0.00000 0.04552 0.04522 -1.38548 D46 0.64862 0.00112 0.00000 0.03883 0.03922 0.68784 D47 1.12843 0.00012 0.00000 0.02602 0.02710 1.15553 D48 3.13314 -0.00047 0.00000 0.03955 0.04071 -3.10934 D49 -1.07072 0.00055 0.00000 0.03287 0.03470 -1.03602 D50 -0.65363 -0.00048 0.00000 0.02933 0.02915 -0.62448 D51 1.35108 -0.00108 0.00000 0.04285 0.04275 1.39383 D52 -2.85279 -0.00005 0.00000 0.03617 0.03675 -2.81604 D53 -0.00730 -0.00202 0.00000 -0.07356 -0.07350 -0.08080 D54 -1.79468 0.00084 0.00000 -0.02578 -0.02495 -1.81963 D55 1.81514 0.00084 0.00000 -0.04131 -0.04054 1.77460 D56 1.83447 -0.00266 0.00000 -0.09593 -0.09672 1.73775 D57 0.04709 0.00019 0.00000 -0.04815 -0.04817 -0.00108 D58 -2.62628 0.00020 0.00000 -0.06369 -0.06376 -2.69003 D59 -1.84130 -0.00344 0.00000 -0.08911 -0.08993 -1.93123 D60 2.65451 -0.00058 0.00000 -0.04133 -0.04138 2.61313 D61 -0.01886 -0.00058 0.00000 -0.05686 -0.05697 -0.07583 D62 -1.86220 0.00035 0.00000 0.07307 0.07344 -1.78876 D63 1.29695 0.00052 0.00000 0.07254 0.07296 1.36992 D64 2.72821 -0.00084 0.00000 0.03862 0.03822 2.76643 D65 -0.39582 -0.00067 0.00000 0.03808 0.03774 -0.35808 D66 0.07652 -0.00027 0.00000 0.02961 0.02956 0.10608 D67 -3.04751 -0.00009 0.00000 0.02908 0.02908 -3.01843 D68 1.89685 0.00246 0.00000 0.12567 0.12465 2.02150 D69 -1.28829 0.00192 0.00000 0.12278 0.12194 -1.16635 D70 -0.04437 0.00122 0.00000 0.06648 0.06652 0.02215 D71 3.05367 0.00069 0.00000 0.06359 0.06381 3.11749 D72 -2.75167 0.00058 0.00000 0.04839 0.04850 -2.70317 D73 0.34637 0.00004 0.00000 0.04549 0.04579 0.39216 D74 -0.07617 0.00044 0.00000 -0.05959 -0.05963 -0.13580 D75 2.06826 0.00161 0.00000 -0.03762 -0.03801 2.03025 D76 -2.17674 0.00078 0.00000 -0.06132 -0.06166 -2.23840 D77 -2.27366 0.00057 0.00000 -0.05696 -0.05656 -2.33021 D78 -0.12922 0.00175 0.00000 -0.03499 -0.03494 -0.16417 D79 1.90896 0.00091 0.00000 -0.05870 -0.05859 1.85037 D80 1.97031 0.00063 0.00000 -0.05716 -0.05689 1.91342 D81 -2.16845 0.00181 0.00000 -0.03519 -0.03527 -2.20372 D82 -0.13027 0.00097 0.00000 -0.05890 -0.05892 -0.18918 D83 -0.10375 0.00085 0.00000 0.01145 0.01158 -0.09217 D84 3.02386 0.00071 0.00000 0.01191 0.01201 3.03587 D85 0.09197 -0.00120 0.00000 -0.04702 -0.04727 0.04470 D86 -3.01546 -0.00077 0.00000 -0.04468 -0.04508 -3.06054 Item Value Threshold Converged? Maximum Force 0.017151 0.000450 NO RMS Force 0.002767 0.000300 NO Maximum Displacement 0.488620 0.001800 NO RMS Displacement 0.081376 0.001200 NO Predicted change in Energy=-7.358025D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324730 -0.686586 -0.614694 2 6 0 -1.389203 -1.330523 0.197096 3 6 0 -1.395004 1.381357 0.138927 4 6 0 -2.312999 0.707224 -0.657874 5 1 0 -2.927026 -1.257721 -1.337206 6 1 0 -2.891031 1.242330 -1.426259 7 6 0 0.259890 -0.732905 -1.127011 8 1 0 -0.117346 -1.344992 -1.950250 9 6 0 0.269304 0.673318 -1.057127 10 1 0 -0.096522 1.372002 -1.811827 11 1 0 -1.179913 2.449509 -0.021432 12 1 0 -1.269975 -2.426064 0.124089 13 6 0 -1.073824 0.820521 1.477353 14 1 0 -0.143589 1.286685 1.899012 15 1 0 -1.924607 1.122570 2.154162 16 6 0 -0.968577 -0.710699 1.484826 17 1 0 0.081300 -1.011757 1.750339 18 1 0 -1.617980 -1.139238 2.298768 19 6 0 1.434230 -1.206862 -0.338435 20 6 0 1.376206 1.064665 -0.145396 21 8 0 2.037253 -0.101252 0.299047 22 8 0 1.961691 -2.291582 -0.153168 23 8 0 1.837786 2.123799 0.247740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396018 0.000000 3 C 2.389294 2.712510 0.000000 4 C 1.394528 2.395158 1.389987 0.000000 5 H 1.100445 2.173541 3.389807 2.167839 0.000000 6 H 2.167961 3.392689 2.169616 1.100398 2.501895 7 C 2.635313 2.197707 2.968397 2.985602 3.236673 8 H 2.662659 2.495781 3.664704 3.271501 2.877106 9 C 2.962111 2.887750 2.168360 2.613205 3.744847 10 H 3.261262 3.606999 2.343413 2.585790 3.892616 11 H 3.390820 3.792123 1.101330 2.173591 4.304325 12 H 2.164276 1.104426 3.809503 3.393650 2.499245 13 C 2.865797 2.522996 1.486296 2.471352 3.959190 14 H 3.869095 3.361228 2.161690 3.402908 4.969369 15 H 3.331622 3.183461 2.099672 2.868955 4.342842 16 C 2.499543 1.489750 2.523882 2.899851 3.478307 17 H 3.389409 2.162534 3.240851 3.806186 4.317807 18 H 3.031938 2.122723 3.326865 3.554462 3.866257 19 C 3.804837 2.876432 3.864107 4.219893 4.474448 20 C 4.121170 3.674468 2.803700 3.741741 5.033059 21 O 4.494934 3.641716 3.742212 4.527032 5.353392 22 O 4.600263 3.503543 4.984296 5.246002 5.135209 23 O 5.095939 4.727406 3.318733 4.478375 6.053938 6 7 8 9 10 6 H 0.000000 7 C 3.730872 0.000000 8 H 3.829116 1.093015 0.000000 9 C 3.232298 1.407990 2.240702 0.000000 10 H 2.823962 2.242016 2.720598 1.091587 0.000000 11 H 2.521655 3.663755 4.387212 2.515502 2.353778 12 H 4.299828 2.602409 2.607711 3.656614 4.421547 13 C 3.451249 3.312799 4.165664 2.872151 3.475335 14 H 4.313680 3.660377 4.662965 3.047205 3.712119 15 H 3.710489 4.356709 5.118716 3.915028 4.374149 16 C 3.998070 2.886402 3.595368 3.147916 3.995753 17 H 4.899636 2.896342 3.720869 3.279739 4.289867 18 H 4.600908 3.927781 4.510919 4.255494 5.051550 19 C 5.088201 1.491832 2.241521 2.325650 3.341351 20 C 4.458865 2.332592 3.360751 1.486484 2.245078 21 O 5.391648 2.364666 3.353882 2.358985 3.343540 22 O 6.136629 2.504790 2.906533 3.531564 4.517659 23 O 5.093228 3.541250 4.548211 2.503340 2.923792 11 12 13 14 15 11 H 0.000000 12 H 4.878576 0.000000 13 C 2.216126 3.522799 0.000000 14 H 2.472698 4.266569 1.122695 0.000000 15 H 2.654910 4.140355 1.128333 1.806671 0.000000 16 C 3.507191 2.210186 1.534851 2.200386 2.173218 17 H 4.087811 2.543796 2.183134 2.314199 2.956702 18 H 4.295851 2.550736 2.193509 2.866834 2.287073 19 C 4.505917 3.002184 3.701041 3.703169 4.787596 20 C 2.909794 4.388632 2.948825 2.557083 4.023268 21 O 4.118160 4.046371 3.452082 3.040120 4.542634 22 O 5.689023 3.246325 4.643074 4.631160 5.664231 23 O 3.047138 5.511327 3.418766 2.711698 4.335033 16 17 18 19 20 16 C 0.000000 17 H 1.123999 0.000000 18 H 1.125998 1.790133 0.000000 19 C 3.056786 2.496290 4.034278 0.000000 20 C 3.362670 3.095501 4.449301 2.280454 0.000000 21 O 3.288238 2.600196 4.293835 1.411522 1.412047 22 O 3.710618 2.966001 4.489313 1.220310 3.406942 23 O 4.176175 3.895480 5.176529 3.405843 1.220401 21 22 23 21 O 0.000000 22 O 2.237801 0.000000 23 O 2.234563 4.435276 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.180942 1.012116 -0.593034 2 6 0 1.200447 1.443708 0.302077 3 6 0 1.537710 -1.224395 -0.051743 4 6 0 2.339256 -0.359639 -0.787802 5 1 0 2.684452 1.727707 -1.260407 6 1 0 2.953203 -0.733436 -1.621001 7 6 0 -0.405152 0.786981 -1.047248 8 1 0 -0.133208 1.525326 -1.805914 9 6 0 -0.239309 -0.608694 -1.131047 10 1 0 0.184717 -1.171980 -1.964397 11 1 0 1.450439 -2.288094 -0.323510 12 1 0 0.945103 2.517080 0.351358 13 6 0 1.194041 -0.853255 1.345835 14 1 0 0.342495 -1.474702 1.731992 15 1 0 2.097220 -1.115838 1.969095 16 6 0 0.901636 0.643108 1.522368 17 1 0 -0.168022 0.779929 1.839362 18 1 0 1.519742 1.061333 2.365520 19 6 0 -1.602381 1.023330 -0.189144 20 6 0 -1.259227 -1.230434 -0.246264 21 8 0 -2.043685 -0.210558 0.335419 22 8 0 -2.252847 2.007347 0.123521 23 8 0 -1.573959 -2.374825 0.037798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196611 0.8678444 0.6708890 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 469.6170579057 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) = -0.479200836330E-01 A.U. after 16 cycles Convg = 0.5031D-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 0.003320398 -0.007029968 0.001410761 2 6 -0.006687648 -0.002149383 -0.000788740 3 6 -0.000949365 0.000246383 0.002031626 4 6 -0.003070997 0.004206965 -0.003945710 5 1 0.000003661 0.000059294 0.000696219 6 1 -0.000122219 -0.000140764 0.000210562 7 6 0.005047510 0.003570475 0.000732766 8 1 -0.002165866 0.000847650 0.001655477 9 6 0.001168032 -0.000568367 -0.000558299 10 1 0.001760734 -0.000787379 -0.003063052 11 1 -0.001738512 0.001043382 0.002048467 12 1 0.002189714 0.001746300 -0.000209079 13 6 -0.001694986 -0.007632014 0.003441040 14 1 0.000496152 -0.001734837 -0.001517699 15 1 0.001590557 -0.000015851 0.001036791 16 6 0.003339250 0.007279639 -0.001944663 17 1 0.000531463 -0.000260846 -0.001898855 18 1 -0.001043372 0.002251791 -0.000827595 19 6 -0.003825995 0.000797297 0.003907642 20 6 0.004628075 -0.002748492 -0.001950478 21 8 -0.000688530 -0.000188883 -0.002502827 22 8 -0.000803936 0.000957936 0.000676389 23 8 -0.001284120 0.000249674 0.001359256 ------------------------------------------------------------------- Cartesian Forces: Max 0.007632014 RMS 0.002625112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008238807 RMS 0.001561690 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 --- -0.08379 -0.00340 0.00299 0.00711 0.00779 Eigenvalues --- 0.00952 0.01157 0.01421 0.01781 0.01820 Eigenvalues --- 0.01886 0.02249 0.02376 0.02835 0.02939 Eigenvalues --- 0.03098 0.03122 0.03203 0.03522 0.03620 Eigenvalues --- 0.03847 0.03872 0.04116 0.04179 0.04765 Eigenvalues --- 0.05170 0.05562 0.06196 0.06503 0.06898 Eigenvalues --- 0.08029 0.09804 0.10370 0.10946 0.11011 Eigenvalues --- 0.12122 0.13420 0.14888 0.16367 0.17746 Eigenvalues --- 0.20447 0.24028 0.24672 0.26970 0.29562 Eigenvalues --- 0.30706 0.32513 0.33198 0.37894 0.39646 Eigenvalues --- 0.39724 0.40333 0.40438 0.40615 0.40710 Eigenvalues --- 0.42102 0.42508 0.43667 0.45233 0.50622 Eigenvalues --- 0.84125 0.96508 0.97322 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D58 D34 1 -0.62650 -0.59291 0.14100 0.11830 -0.11606 D6 D46 D64 D60 D3 1 0.11593 0.10056 -0.09985 -0.09840 0.09554 RFO step: Lambda0=1.344145754D-04 Lambda=-4.21518328D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09519224 RMS(Int)= 0.00444626 Iteration 2 RMS(Cart)= 0.00494434 RMS(Int)= 0.00134010 Iteration 3 RMS(Cart)= 0.00001812 RMS(Int)= 0.00133995 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00133995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63809 -0.00329 0.00000 -0.01191 -0.01281 2.62529 R2 2.63528 0.00478 0.00000 0.01253 0.01104 2.64632 R3 2.07954 -0.00049 0.00000 -0.00149 -0.00149 2.07805 R4 4.15306 -0.00210 0.00000 -0.10808 -0.10807 4.04500 R5 2.08706 -0.00148 0.00000 -0.00560 -0.00560 2.08146 R6 2.81522 -0.00169 0.00000 -0.02292 -0.02183 2.79339 R7 2.62669 0.00341 0.00000 0.01016 0.00966 2.63635 R8 4.09761 0.00502 0.00000 0.02599 0.02577 4.12338 R9 2.08121 0.00037 0.00000 0.00100 0.00100 2.08222 R10 2.80869 0.00196 0.00000 -0.00016 0.00026 2.80895 R11 2.07945 -0.00015 0.00000 -0.00287 -0.00287 2.07658 R12 2.06550 -0.00097 0.00000 -0.00450 -0.00450 2.06100 R13 2.66071 -0.00280 0.00000 0.00944 0.00905 2.66977 R14 2.81915 -0.00179 0.00000 -0.02025 -0.02012 2.79903 R15 2.06280 0.00102 0.00000 0.00386 0.00386 2.06666 R16 2.80905 0.00070 0.00000 0.01237 0.01223 2.82128 R17 2.12159 -0.00088 0.00000 0.00029 0.00029 2.12188 R18 2.13224 -0.00058 0.00000 -0.00238 -0.00238 2.12986 R19 2.90045 -0.00824 0.00000 -0.03059 -0.02869 2.87176 R20 2.12405 0.00012 0.00000 0.00206 0.00206 2.12611 R21 2.12783 -0.00085 0.00000 -0.00109 -0.00109 2.12674 R22 2.66739 -0.00217 0.00000 -0.00526 -0.00523 2.66216 R23 2.30605 -0.00110 0.00000 -0.00139 -0.00139 2.30467 R24 2.66838 -0.00208 0.00000 -0.00073 -0.00083 2.66755 R25 2.30622 0.00017 0.00000 -0.00095 -0.00095 2.30527 A1 2.06394 -0.00002 0.00000 -0.00086 -0.00129 2.06265 A2 2.10502 -0.00012 0.00000 0.00342 0.00365 2.10868 A3 2.09787 0.00021 0.00000 -0.00087 -0.00092 2.09696 A4 1.59787 0.00261 0.00000 -0.00159 -0.00113 1.59674 A5 2.08456 -0.00044 0.00000 0.01904 0.01834 2.10290 A6 2.09433 0.00088 0.00000 0.01043 0.00995 2.10428 A7 1.72026 -0.00019 0.00000 0.01087 0.01163 1.73189 A8 1.76786 -0.00398 0.00000 -0.03196 -0.03385 1.73401 A9 2.02569 0.00019 0.00000 -0.01913 -0.01819 2.00751 A10 1.60315 0.00213 0.00000 0.04068 0.04135 1.64450 A11 2.11285 0.00006 0.00000 0.01246 0.01057 2.12342 A12 2.06681 0.00018 0.00000 -0.00112 -0.00102 2.06579 A13 1.65738 0.00108 0.00000 0.01905 0.01954 1.67692 A14 1.77996 -0.00336 0.00000 -0.02949 -0.03191 1.74805 A15 2.04304 -0.00021 0.00000 -0.02224 -0.02081 2.02223 A16 2.06298 -0.00250 0.00000 -0.01142 -0.01140 2.05158 A17 2.09814 0.00122 0.00000 0.00886 0.00831 2.10644 A18 2.10756 0.00131 0.00000 0.00938 0.00899 2.11655 A19 1.61334 -0.00172 0.00000 -0.04515 -0.04312 1.57022 A20 1.82007 0.00268 0.00000 0.05770 0.05483 1.87490 A21 1.75769 -0.00263 0.00000 -0.06445 -0.06301 1.69468 A22 2.21303 -0.00017 0.00000 -0.01986 -0.01789 2.19514 A23 2.08507 0.00097 0.00000 0.02966 0.02729 2.11235 A24 1.86064 0.00005 0.00000 0.01700 0.01628 1.87692 A25 1.92663 -0.00250 0.00000 -0.06744 -0.06947 1.85716 A26 1.48583 0.00292 0.00000 0.05832 0.05697 1.54280 A27 1.71859 0.00009 0.00000 0.07646 0.07756 1.79616 A28 2.21768 -0.00048 0.00000 -0.03527 -0.03226 2.18542 A29 1.87377 -0.00027 0.00000 -0.02095 -0.02145 1.85233 A30 2.10029 0.00046 0.00000 0.02926 0.02435 2.12465 A31 1.93969 -0.00056 0.00000 -0.00499 -0.00434 1.93535 A32 1.85064 0.00152 0.00000 0.02312 0.02372 1.87436 A33 1.97757 -0.00006 0.00000 -0.01280 -0.01512 1.96245 A34 1.86327 0.00009 0.00000 -0.00357 -0.00389 1.85938 A35 1.93434 -0.00016 0.00000 -0.00457 -0.00383 1.93051 A36 1.89214 -0.00075 0.00000 0.00492 0.00543 1.89758 A37 1.97306 0.00276 0.00000 0.01561 0.01391 1.98697 A38 1.93529 -0.00196 0.00000 -0.02185 -0.02137 1.91392 A39 1.87932 -0.00011 0.00000 0.00858 0.00927 1.88859 A40 1.90966 0.00024 0.00000 0.00499 0.00570 1.91536 A41 1.92161 -0.00250 0.00000 -0.02165 -0.02127 1.90033 A42 1.84005 0.00144 0.00000 0.01386 0.01366 1.85371 A43 1.90305 0.00080 0.00000 0.00023 -0.00094 1.90212 A44 2.35026 -0.00010 0.00000 0.00425 0.00479 2.35505 A45 2.02976 -0.00071 0.00000 -0.00463 -0.00403 2.02573 A46 1.90104 -0.00017 0.00000 0.00584 0.00363 1.90467 A47 2.35704 -0.00021 0.00000 -0.00456 -0.00462 2.35242 A48 2.02431 0.00046 0.00000 0.00148 0.00135 2.02566 A49 1.88031 -0.00026 0.00000 0.00348 0.00140 1.88171 D1 -1.21154 0.00116 0.00000 0.02738 0.03007 -1.18148 D2 -2.96976 -0.00008 0.00000 0.01317 0.01463 -2.95513 D3 0.60346 -0.00177 0.00000 -0.00908 -0.00859 0.59487 D4 1.73715 0.00164 0.00000 0.03707 0.03864 1.77579 D5 -0.02106 0.00040 0.00000 0.02286 0.02319 0.00213 D6 -2.73103 -0.00129 0.00000 0.00060 -0.00002 -2.73105 D7 -0.03118 0.00024 0.00000 -0.03938 -0.03928 -0.07046 D8 2.92962 0.00057 0.00000 0.00364 0.00263 2.93225 D9 -2.98070 -0.00020 0.00000 -0.04952 -0.04831 -3.02900 D10 -0.01989 0.00013 0.00000 -0.00650 -0.00640 -0.02630 D11 -1.14545 0.00074 0.00000 0.12596 0.12786 -1.01759 D12 1.10624 0.00064 0.00000 0.10354 0.10618 1.21242 D13 3.03277 0.00059 0.00000 0.11685 0.11590 -3.13451 D14 0.95040 0.00077 0.00000 0.14633 0.14778 1.09817 D15 -3.08110 0.00067 0.00000 0.12391 0.12610 -2.95500 D16 -1.15456 0.00062 0.00000 0.13722 0.13581 -1.01875 D17 3.02545 -0.00021 0.00000 0.12046 0.12268 -3.13505 D18 -1.00604 -0.00031 0.00000 0.09803 0.10101 -0.90503 D19 0.92050 -0.00036 0.00000 0.11134 0.11072 1.03122 D20 -0.48589 0.00109 0.00000 0.07560 0.07600 -0.40989 D21 -2.63783 0.00023 0.00000 0.07417 0.07470 -2.56313 D22 1.64065 -0.00038 0.00000 0.06428 0.06458 1.70524 D23 1.23257 0.00201 0.00000 0.05711 0.05648 1.28905 D24 -0.91937 0.00115 0.00000 0.05568 0.05518 -0.86419 D25 -2.92408 0.00054 0.00000 0.04580 0.04506 -2.87901 D26 3.07332 -0.00039 0.00000 0.04524 0.04568 3.11900 D27 0.92138 -0.00124 0.00000 0.04380 0.04438 0.96576 D28 -1.08332 -0.00186 0.00000 0.03392 0.03426 -1.04906 D29 1.20130 -0.00124 0.00000 0.00482 0.00197 1.20327 D30 -1.75849 -0.00156 0.00000 -0.03837 -0.04010 -1.79859 D31 2.89288 0.00133 0.00000 0.05330 0.05234 2.94522 D32 -0.06690 0.00101 0.00000 0.01012 0.01027 -0.05663 D33 -0.62603 0.00138 0.00000 0.01583 0.01534 -0.61070 D34 2.69737 0.00106 0.00000 -0.02735 -0.02674 2.67063 D35 -0.97141 -0.00047 0.00000 0.10808 0.10504 -0.86637 D36 1.26007 -0.00026 0.00000 0.08131 0.07930 1.33936 D37 -2.92891 0.00057 0.00000 0.11710 0.11851 -2.81041 D38 -3.09013 -0.00088 0.00000 0.08885 0.08586 -3.00427 D39 -0.85866 -0.00067 0.00000 0.06208 0.06011 -0.79855 D40 1.23555 0.00015 0.00000 0.09787 0.09932 1.33487 D41 1.11567 -0.00025 0.00000 0.11295 0.10905 1.22471 D42 -2.93604 -0.00004 0.00000 0.08618 0.08330 -2.85274 D43 -0.84184 0.00078 0.00000 0.12197 0.12251 -0.71933 D44 2.87939 -0.00116 0.00000 0.03791 0.03737 2.91677 D45 -1.38548 -0.00048 0.00000 0.04427 0.04406 -1.34141 D46 0.68784 -0.00045 0.00000 0.05809 0.05742 0.74526 D47 1.15553 -0.00177 0.00000 0.00753 0.00771 1.16324 D48 -3.10934 -0.00109 0.00000 0.01389 0.01440 -3.09494 D49 -1.03602 -0.00106 0.00000 0.02771 0.02776 -1.00826 D50 -0.62448 -0.00106 0.00000 0.00922 0.00899 -0.61549 D51 1.39383 -0.00038 0.00000 0.01558 0.01568 1.40952 D52 -2.81604 -0.00035 0.00000 0.02940 0.02904 -2.78699 D53 -0.08080 0.00056 0.00000 -0.12187 -0.12171 -0.20251 D54 -1.81963 -0.00106 0.00000 -0.12694 -0.12665 -1.94628 D55 1.77460 -0.00055 0.00000 -0.07312 -0.07249 1.70210 D56 1.73775 0.00045 0.00000 -0.14256 -0.14214 1.59562 D57 -0.00108 -0.00118 0.00000 -0.14763 -0.14708 -0.14816 D58 -2.69003 -0.00067 0.00000 -0.09381 -0.09293 -2.78296 D59 -1.93123 0.00242 0.00000 -0.07900 -0.07930 -2.01053 D60 2.61313 0.00079 0.00000 -0.08407 -0.08425 2.52888 D61 -0.07583 0.00130 0.00000 -0.03025 -0.03009 -0.10592 D62 -1.78876 -0.00329 0.00000 -0.08045 -0.07730 -1.86606 D63 1.36992 -0.00221 0.00000 -0.06854 -0.06653 1.30339 D64 2.76643 0.00006 0.00000 0.00340 0.00560 2.77203 D65 -0.35808 0.00113 0.00000 0.01532 0.01638 -0.34170 D66 0.10608 -0.00136 0.00000 -0.03709 -0.03755 0.06852 D67 -3.01843 -0.00029 0.00000 -0.02517 -0.02677 -3.04521 D68 2.02150 -0.00353 0.00000 0.03962 0.03669 2.05819 D69 -1.16635 -0.00154 0.00000 0.12011 0.11735 -1.04900 D70 0.02215 -0.00075 0.00000 0.08818 0.08842 0.11057 D71 3.11749 0.00124 0.00000 0.16867 0.16907 -2.99663 D72 -2.70317 -0.00001 0.00000 0.15645 0.15719 -2.54598 D73 0.39216 0.00199 0.00000 0.23695 0.23785 0.63001 D74 -0.13580 -0.00075 0.00000 -0.09555 -0.09538 -0.23118 D75 2.03025 -0.00115 0.00000 -0.10907 -0.10897 1.92128 D76 -2.23840 -0.00070 0.00000 -0.10172 -0.10135 -2.33975 D77 -2.33021 0.00017 0.00000 -0.07523 -0.07514 -2.40535 D78 -0.16417 -0.00022 0.00000 -0.08875 -0.08873 -0.25289 D79 1.85037 0.00023 0.00000 -0.08140 -0.08110 1.76927 D80 1.91342 0.00061 0.00000 -0.07126 -0.07148 1.84194 D81 -2.20372 0.00021 0.00000 -0.08477 -0.08507 -2.28879 D82 -0.18918 0.00066 0.00000 -0.07742 -0.07745 -0.26663 D83 -0.09217 0.00092 0.00000 0.09316 0.09405 0.00188 D84 3.03587 0.00007 0.00000 0.08379 0.08565 3.12152 D85 0.04470 -0.00015 0.00000 -0.11178 -0.11313 -0.06843 D86 -3.06054 -0.00170 0.00000 -0.17483 -0.17667 3.04598 Item Value Threshold Converged? Maximum Force 0.008239 0.000450 NO RMS Force 0.001562 0.000300 NO Maximum Displacement 0.457881 0.001800 NO RMS Displacement 0.095768 0.001200 NO Predicted change in Energy=-3.507654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309016 -0.732726 -0.603028 2 6 0 -1.337728 -1.314540 0.202009 3 6 0 -1.445344 1.384258 0.094693 4 6 0 -2.340407 0.664145 -0.696887 5 1 0 -2.919055 -1.345726 -1.282241 6 1 0 -2.952512 1.161236 -1.462239 7 6 0 0.219827 -0.676994 -1.120634 8 1 0 -0.250586 -1.225124 -1.937790 9 6 0 0.314740 0.728700 -1.015925 10 1 0 0.045231 1.439301 -1.802332 11 1 0 -1.281387 2.463749 -0.053353 12 1 0 -1.162908 -2.401562 0.169833 13 6 0 -1.114705 0.857272 1.444672 14 1 0 -0.224790 1.389616 1.875315 15 1 0 -1.986094 1.090877 2.120252 16 6 0 -0.889123 -0.645559 1.441481 17 1 0 0.199756 -0.866784 1.618195 18 1 0 -1.446478 -1.099332 2.307517 19 6 0 1.352311 -1.258481 -0.363497 20 6 0 1.430947 0.999155 -0.062059 21 8 0 2.066042 -0.218601 0.264062 22 8 0 1.789554 -2.384802 -0.197404 23 8 0 1.867058 1.995719 0.490040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389241 0.000000 3 C 2.390474 2.703074 0.000000 4 C 1.400372 2.393443 1.395098 0.000000 5 H 1.099658 2.169001 3.394198 2.171878 0.000000 6 H 2.177022 3.392156 2.178378 1.098880 2.513638 7 C 2.581873 2.140520 2.915232 2.921132 3.213394 8 H 2.502235 2.401793 3.516718 3.078397 2.750457 9 C 3.031558 2.896350 2.182000 2.675024 3.851181 10 H 3.420309 3.676085 2.413203 2.741194 4.100471 11 H 3.402296 3.787327 1.101862 2.185002 4.324838 12 H 2.167001 1.101460 3.797085 3.396508 2.511447 13 C 2.854390 2.512114 1.486432 2.475059 3.942706 14 H 3.871759 3.369131 2.158795 3.408573 4.971048 15 H 3.293335 3.144211 2.116925 2.871221 4.287704 16 C 2.490724 1.478199 2.498675 2.897268 3.468360 17 H 3.353466 2.137738 3.177200 3.762415 4.285895 18 H 3.057718 2.119270 3.326381 3.596582 3.887873 19 C 3.706631 2.749409 3.875679 4.176578 4.369928 20 C 4.156848 3.617800 2.906188 3.839056 5.090170 21 O 4.489688 3.576392 3.863635 4.595591 5.339724 22 O 4.437585 3.329397 4.975511 5.157726 4.942424 23 O 5.106741 4.616430 3.391488 4.569972 6.100255 6 7 8 9 10 6 H 0.000000 7 C 3.682326 0.000000 8 H 3.636106 1.090632 0.000000 9 C 3.325841 1.412781 2.233127 0.000000 10 H 3.029760 2.230225 2.684216 1.093629 0.000000 11 H 2.544437 3.641016 4.268657 2.546479 2.422465 12 H 4.308118 2.559570 2.580390 3.658962 4.483444 13 C 3.452544 3.273491 4.064987 2.848575 3.496748 14 H 4.316468 3.666643 4.623559 3.014493 3.687882 15 H 3.711221 4.300558 4.984330 3.906483 4.431066 16 C 3.994205 2.791987 3.487563 3.062142 3.967617 17 H 4.851673 2.745470 3.602255 3.081781 4.128185 18 H 4.646436 3.834992 4.412325 4.181968 5.055761 19 C 5.059029 1.481183 2.246951 2.334761 3.325167 20 C 4.604507 2.323116 3.360556 1.492959 2.267706 21 O 5.483608 2.352874 3.350822 2.367025 3.332012 22 O 6.054865 2.496598 2.921638 3.541038 4.499136 23 O 5.266499 3.528602 4.555502 2.506583 2.980541 11 12 13 14 15 11 H 0.000000 12 H 4.871868 0.000000 13 C 2.202868 3.499648 0.000000 14 H 2.447431 4.261662 1.122850 0.000000 15 H 2.665698 4.083981 1.127075 1.803173 0.000000 16 C 3.472202 2.185313 1.519670 2.184373 2.163165 17 H 4.010025 2.512000 2.174922 2.310344 2.976984 18 H 4.277441 2.519109 2.163995 2.806097 2.263464 19 C 4.570290 2.813788 3.719147 3.809455 4.778435 20 C 3.082509 4.283309 2.961539 2.578244 4.055498 21 O 4.301283 3.898758 3.559283 3.229614 4.645426 22 O 5.741069 2.975261 4.652116 4.753944 5.630932 23 O 3.229091 5.349701 3.331410 2.581119 4.280550 16 17 18 19 20 16 C 0.000000 17 H 1.125089 0.000000 18 H 1.125422 1.799814 0.000000 19 C 2.942388 2.325707 3.872062 0.000000 20 C 3.216899 2.796571 4.277629 2.279029 0.000000 21 O 3.209612 2.395170 4.158027 1.408756 1.411606 22 O 3.589739 2.851007 4.289402 1.219577 3.405596 23 O 3.934224 3.499507 4.884883 3.403426 1.219895 21 22 23 21 O 0.000000 22 O 2.232000 0.000000 23 O 2.234698 4.434811 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.142200 1.122679 -0.449550 2 6 0 1.099507 1.400975 0.425284 3 6 0 1.616029 -1.189598 -0.148079 4 6 0 2.385243 -0.215145 -0.784514 5 1 0 2.646846 1.930166 -0.999590 6 1 0 3.060339 -0.472262 -1.612569 7 6 0 -0.352353 0.776758 -1.018420 8 1 0 0.023178 1.524170 -1.718299 9 6 0 -0.231354 -0.623500 -1.161899 10 1 0 0.137507 -1.136444 -2.054567 11 1 0 1.617287 -2.238694 -0.484970 12 1 0 0.760978 2.437728 0.579412 13 6 0 1.218796 -0.963176 1.266283 14 1 0 0.423462 -1.690996 1.580151 15 1 0 2.120468 -1.176963 1.907828 16 6 0 0.766994 0.465365 1.520337 17 1 0 -0.341563 0.485050 1.711487 18 1 0 1.255016 0.839508 2.462900 19 6 0 -1.554655 1.038751 -0.193963 20 6 0 -1.286421 -1.222324 -0.291744 21 8 0 -2.097155 -0.190677 0.228877 22 8 0 -2.157087 2.039362 0.157065 23 8 0 -1.561688 -2.354432 0.069784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2335181 0.8841935 0.6768698 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 471.4000955011 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) = -0.473863414850E-01 A.U. after 16 cycles Convg = 0.3487D-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 -0.007217048 0.007432925 -0.006207049 2 6 -0.000510141 -0.006634078 -0.001208970 3 6 0.001783354 0.002863870 -0.002423113 4 6 -0.000624647 -0.002506230 0.001294847 5 1 -0.000087347 -0.000140254 -0.000096021 6 1 0.000547277 -0.000235845 -0.000192734 7 6 -0.001365658 0.001281531 -0.003462764 8 1 0.002465749 -0.000732493 -0.003549887 9 6 -0.001730858 -0.003236239 0.003719778 10 1 0.000566925 0.000612648 0.002359458 11 1 -0.001830226 -0.000105611 -0.000708833 12 1 0.000400299 -0.001829374 -0.001481560 13 6 0.000302379 -0.000472645 0.001863384 14 1 0.000856720 -0.000615561 -0.000932715 15 1 0.000318580 0.001045089 -0.000103255 16 6 0.003704424 0.002498565 0.010708878 17 1 -0.000493791 -0.000159866 0.002887312 18 1 -0.000422799 -0.000396466 0.000274055 19 6 0.004632593 0.000022988 -0.001307477 20 6 -0.002414354 0.000669229 -0.002738023 21 8 -0.000751572 0.002449473 0.001093927 22 8 0.000147081 -0.002636789 0.001098579 23 8 0.001723060 0.000825132 -0.000887820 ------------------------------------------------------------------- Cartesian Forces: Max 0.010708878 RMS 0.002701149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011998240 RMS 0.001664459 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 --- -0.08364 0.00080 0.00289 0.00677 0.00833 Eigenvalues --- 0.00954 0.01170 0.01427 0.01789 0.01817 Eigenvalues --- 0.01885 0.02271 0.02385 0.02834 0.02942 Eigenvalues --- 0.03122 0.03127 0.03241 0.03527 0.03602 Eigenvalues --- 0.03848 0.03870 0.04128 0.04218 0.04779 Eigenvalues --- 0.05419 0.05590 0.06200 0.06502 0.06873 Eigenvalues --- 0.08013 0.09890 0.10403 0.11010 0.11034 Eigenvalues --- 0.12095 0.13424 0.14832 0.16376 0.17727 Eigenvalues --- 0.20514 0.23837 0.24926 0.27136 0.29697 Eigenvalues --- 0.30719 0.32588 0.33314 0.38006 0.39646 Eigenvalues --- 0.39724 0.40357 0.40445 0.40634 0.40721 Eigenvalues --- 0.42118 0.42575 0.43656 0.45435 0.50628 Eigenvalues --- 0.83977 0.96543 0.97342 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D58 D6 1 -0.62495 -0.59218 0.14080 0.11800 0.11706 D34 D64 D46 R7 D60 1 -0.11582 -0.10220 0.10088 0.09884 -0.09767 RFO step: Lambda0=2.352314280D-06 Lambda=-3.53474194D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05333914 RMS(Int)= 0.00119454 Iteration 2 RMS(Cart)= 0.00149924 RMS(Int)= 0.00030885 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00030884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62529 0.00896 0.00000 0.01383 0.01371 2.63899 R2 2.64632 -0.00296 0.00000 -0.00565 -0.00586 2.64046 R3 2.07805 0.00019 0.00000 -0.00040 -0.00040 2.07766 R4 4.04500 0.00539 0.00000 0.07940 0.07926 4.12426 R5 2.08146 0.00191 0.00000 0.00096 0.00096 2.08241 R6 2.79339 0.01200 0.00000 0.03076 0.03089 2.82428 R7 2.63635 0.00096 0.00000 0.00438 0.00430 2.64065 R8 4.12338 -0.00008 0.00000 -0.03248 -0.03247 4.09092 R9 2.08222 -0.00028 0.00000 -0.00027 -0.00027 2.08194 R10 2.80895 0.00373 0.00000 0.00874 0.00896 2.81791 R11 2.07658 -0.00028 0.00000 0.00058 0.00058 2.07716 R12 2.06100 0.00196 0.00000 0.00287 0.00287 2.06387 R13 2.66977 0.00070 0.00000 -0.00239 -0.00260 2.66716 R14 2.79903 0.00374 0.00000 0.01114 0.01122 2.81025 R15 2.06666 -0.00144 0.00000 -0.00047 -0.00047 2.06619 R16 2.82128 -0.00248 0.00000 -0.00668 -0.00676 2.81453 R17 2.12188 0.00003 0.00000 0.00003 0.00003 2.12191 R18 2.12986 -0.00009 0.00000 -0.00022 -0.00022 2.12964 R19 2.87176 0.00136 0.00000 -0.00526 -0.00485 2.86691 R20 2.12611 0.00001 0.00000 -0.00142 -0.00142 2.12469 R21 2.12674 0.00058 0.00000 0.00006 0.00006 2.12680 R22 2.66216 0.00163 0.00000 0.00358 0.00363 2.66579 R23 2.30467 0.00264 0.00000 0.00102 0.00102 2.30569 R24 2.66755 -0.00033 0.00000 -0.00301 -0.00306 2.66449 R25 2.30527 0.00089 0.00000 0.00106 0.00106 2.30633 A1 2.06265 -0.00101 0.00000 -0.00270 -0.00291 2.05974 A2 2.10868 0.00047 0.00000 -0.00231 -0.00222 2.10645 A3 2.09696 0.00051 0.00000 0.00554 0.00562 2.10258 A4 1.59674 -0.00120 0.00000 0.00336 0.00361 1.60034 A5 2.10290 0.00042 0.00000 0.00539 0.00528 2.10818 A6 2.10428 -0.00056 0.00000 -0.01076 -0.01106 2.09322 A7 1.73189 -0.00009 0.00000 -0.01233 -0.01215 1.71974 A8 1.73401 0.00139 0.00000 0.01039 0.00988 1.74390 A9 2.00751 0.00012 0.00000 0.00465 0.00511 2.01261 A10 1.64450 -0.00056 0.00000 -0.00260 -0.00236 1.64215 A11 2.12342 -0.00116 0.00000 -0.01477 -0.01486 2.10857 A12 2.06579 0.00071 0.00000 0.00124 0.00093 2.06672 A13 1.67692 0.00015 0.00000 0.00538 0.00539 1.68231 A14 1.74805 0.00099 0.00000 0.00629 0.00590 1.75395 A15 2.02223 0.00022 0.00000 0.00972 0.01008 2.03231 A16 2.05158 0.00194 0.00000 0.00918 0.00903 2.06061 A17 2.10644 -0.00105 0.00000 -0.00377 -0.00380 2.10264 A18 2.11655 -0.00094 0.00000 -0.00737 -0.00732 2.10923 A19 1.57022 0.00134 0.00000 0.01706 0.01732 1.58754 A20 1.87490 -0.00172 0.00000 -0.01725 -0.01798 1.85693 A21 1.69468 0.00147 0.00000 0.01747 0.01785 1.71252 A22 2.19514 -0.00014 0.00000 -0.00294 -0.00239 2.19275 A23 2.11235 0.00011 0.00000 0.00055 0.00019 2.11255 A24 1.87692 -0.00047 0.00000 -0.00565 -0.00601 1.87091 A25 1.85716 0.00210 0.00000 0.02702 0.02653 1.88369 A26 1.54280 -0.00136 0.00000 -0.00819 -0.00831 1.53449 A27 1.79616 0.00023 0.00000 -0.01045 -0.01037 1.78579 A28 2.18542 0.00009 0.00000 0.00845 0.00894 2.19436 A29 1.85233 0.00099 0.00000 0.01106 0.01060 1.86292 A30 2.12465 -0.00158 0.00000 -0.02473 -0.02483 2.09982 A31 1.93535 0.00007 0.00000 -0.00070 -0.00041 1.93494 A32 1.87436 -0.00163 0.00000 -0.01287 -0.01265 1.86171 A33 1.96245 0.00179 0.00000 0.01364 0.01274 1.97518 A34 1.85938 0.00046 0.00000 0.00101 0.00086 1.86024 A35 1.93051 -0.00128 0.00000 -0.00852 -0.00805 1.92246 A36 1.89758 0.00052 0.00000 0.00684 0.00696 1.90453 A37 1.98697 -0.00322 0.00000 -0.00253 -0.00364 1.98333 A38 1.91392 0.00193 0.00000 0.00311 0.00346 1.91737 A39 1.88859 0.00099 0.00000 -0.00929 -0.00895 1.87964 A40 1.91536 0.00011 0.00000 -0.00079 -0.00038 1.91498 A41 1.90033 0.00148 0.00000 0.00987 0.01011 1.91044 A42 1.85371 -0.00117 0.00000 -0.00027 -0.00044 1.85327 A43 1.90212 -0.00183 0.00000 -0.00119 -0.00133 1.90078 A44 2.35505 0.00067 0.00000 -0.00015 -0.00015 2.35490 A45 2.02573 0.00117 0.00000 0.00174 0.00175 2.02748 A46 1.90467 0.00060 0.00000 -0.00037 -0.00075 1.90392 A47 2.35242 0.00008 0.00000 0.00209 0.00215 2.35457 A48 2.02566 -0.00065 0.00000 -0.00104 -0.00099 2.02467 A49 1.88171 0.00083 0.00000 0.00291 0.00260 1.88431 D1 -1.18148 -0.00038 0.00000 -0.00138 -0.00081 -1.18229 D2 -2.95513 0.00039 0.00000 0.01022 0.01045 -2.94468 D3 0.59487 0.00043 0.00000 0.01123 0.01121 0.60608 D4 1.77579 -0.00046 0.00000 0.00249 0.00280 1.77859 D5 0.00213 0.00031 0.00000 0.01409 0.01407 0.01620 D6 -2.73105 0.00036 0.00000 0.01510 0.01482 -2.71623 D7 -0.07046 0.00031 0.00000 0.02329 0.02317 -0.04729 D8 2.93225 -0.00018 0.00000 0.00706 0.00673 2.93898 D9 -3.02900 0.00039 0.00000 0.02030 0.02041 -3.00859 D10 -0.02630 -0.00010 0.00000 0.00407 0.00398 -0.02232 D11 -1.01759 -0.00089 0.00000 -0.05065 -0.05042 -1.06802 D12 1.21242 -0.00093 0.00000 -0.05123 -0.05064 1.16178 D13 -3.13451 -0.00131 0.00000 -0.05500 -0.05504 3.09363 D14 1.09817 -0.00072 0.00000 -0.04605 -0.04587 1.05230 D15 -2.95500 -0.00076 0.00000 -0.04663 -0.04609 -3.00108 D16 -1.01875 -0.00114 0.00000 -0.05039 -0.05049 -1.06924 D17 -3.13505 -0.00025 0.00000 -0.04172 -0.04121 3.10692 D18 -0.90503 -0.00029 0.00000 -0.04230 -0.04143 -0.94646 D19 1.03122 -0.00066 0.00000 -0.04606 -0.04583 0.98538 D20 -0.40989 -0.00069 0.00000 -0.06439 -0.06415 -0.47404 D21 -2.56313 -0.00001 0.00000 -0.06391 -0.06367 -2.62680 D22 1.70524 -0.00020 0.00000 -0.06012 -0.06005 1.64519 D23 1.28905 -0.00139 0.00000 -0.05660 -0.05659 1.23246 D24 -0.86419 -0.00070 0.00000 -0.05612 -0.05611 -0.92031 D25 -2.87901 -0.00089 0.00000 -0.05233 -0.05249 -2.93150 D26 3.11900 -0.00072 0.00000 -0.06384 -0.06373 3.05527 D27 0.96576 -0.00004 0.00000 -0.06336 -0.06326 0.90250 D28 -1.04906 -0.00023 0.00000 -0.05957 -0.05963 -1.10869 D29 1.20327 0.00015 0.00000 0.00135 0.00084 1.20411 D30 -1.79859 0.00065 0.00000 0.01737 0.01704 -1.78155 D31 2.94522 -0.00024 0.00000 0.00340 0.00308 2.94830 D32 -0.05663 0.00026 0.00000 0.01941 0.01928 -0.03735 D33 -0.61070 -0.00082 0.00000 -0.00469 -0.00483 -0.61552 D34 2.67063 -0.00032 0.00000 0.01133 0.01137 2.68200 D35 -0.86637 -0.00014 0.00000 -0.04031 -0.04098 -0.90735 D36 1.33936 -0.00013 0.00000 -0.02927 -0.02943 1.30993 D37 -2.81041 -0.00208 0.00000 -0.05804 -0.05804 -2.86845 D38 -3.00427 0.00112 0.00000 -0.02567 -0.02629 -3.03056 D39 -0.79855 0.00113 0.00000 -0.01463 -0.01473 -0.81328 D40 1.33487 -0.00082 0.00000 -0.04339 -0.04334 1.29153 D41 1.22471 0.00064 0.00000 -0.03849 -0.03950 1.18521 D42 -2.85274 0.00065 0.00000 -0.02746 -0.02795 -2.88069 D43 -0.71933 -0.00130 0.00000 -0.05622 -0.05655 -0.77588 D44 2.91677 0.00027 0.00000 -0.05015 -0.05028 2.86649 D45 -1.34141 -0.00009 0.00000 -0.05675 -0.05671 -1.39812 D46 0.74526 0.00056 0.00000 -0.04860 -0.04889 0.69637 D47 1.16324 0.00015 0.00000 -0.05112 -0.05123 1.11201 D48 -3.09494 -0.00021 0.00000 -0.05772 -0.05766 3.13059 D49 -1.00826 0.00044 0.00000 -0.04956 -0.04984 -1.05811 D50 -0.61549 -0.00061 0.00000 -0.06341 -0.06360 -0.67908 D51 1.40952 -0.00097 0.00000 -0.07001 -0.07003 1.33949 D52 -2.78699 -0.00032 0.00000 -0.06186 -0.06221 -2.84921 D53 -0.20251 -0.00005 0.00000 0.05520 0.05520 -0.14731 D54 -1.94628 0.00006 0.00000 0.04149 0.04137 -1.90491 D55 1.70210 0.00147 0.00000 0.05909 0.05921 1.76131 D56 1.59562 0.00026 0.00000 0.06238 0.06239 1.65800 D57 -0.14816 0.00037 0.00000 0.04867 0.04857 -0.09959 D58 -2.78296 0.00178 0.00000 0.06627 0.06640 -2.71656 D59 -2.01053 -0.00083 0.00000 0.04477 0.04473 -1.96580 D60 2.52888 -0.00072 0.00000 0.03106 0.03091 2.55978 D61 -0.10592 0.00069 0.00000 0.04866 0.04874 -0.05718 D62 -1.86606 0.00116 0.00000 -0.01452 -0.01375 -1.87982 D63 1.30339 0.00069 0.00000 -0.03394 -0.03335 1.27004 D64 2.77203 -0.00134 0.00000 -0.04543 -0.04526 2.72677 D65 -0.34170 -0.00181 0.00000 -0.06485 -0.06486 -0.40656 D66 0.06852 -0.00025 0.00000 -0.02782 -0.02787 0.04066 D67 -3.04521 -0.00072 0.00000 -0.04724 -0.04747 -3.09267 D68 2.05819 0.00178 0.00000 -0.02500 -0.02573 2.03246 D69 -1.04900 0.00096 0.00000 -0.05153 -0.05208 -1.10108 D70 0.11057 -0.00098 0.00000 -0.05457 -0.05461 0.05595 D71 -2.99663 -0.00180 0.00000 -0.08109 -0.08096 -3.07759 D72 -2.54598 -0.00018 0.00000 -0.04906 -0.04922 -2.59520 D73 0.63001 -0.00100 0.00000 -0.07559 -0.07557 0.55444 D74 -0.23118 0.00103 0.00000 0.07707 0.07707 -0.15410 D75 1.92128 0.00133 0.00000 0.07871 0.07869 1.99997 D76 -2.33975 0.00083 0.00000 0.08353 0.08369 -2.25606 D77 -2.40535 0.00059 0.00000 0.07435 0.07434 -2.33101 D78 -0.25289 0.00089 0.00000 0.07599 0.07595 -0.17694 D79 1.76927 0.00039 0.00000 0.08081 0.08096 1.85022 D80 1.84194 0.00045 0.00000 0.07393 0.07380 1.91574 D81 -2.28879 0.00075 0.00000 0.07557 0.07542 -2.21337 D82 -0.26663 0.00025 0.00000 0.08039 0.08042 -0.18621 D83 0.00188 -0.00049 0.00000 -0.00748 -0.00719 -0.00531 D84 3.12152 -0.00012 0.00000 0.00780 0.00825 3.12976 D85 -0.06843 0.00092 0.00000 0.03826 0.03794 -0.03049 D86 3.04598 0.00158 0.00000 0.05929 0.05877 3.10475 Item Value Threshold Converged? Maximum Force 0.011998 0.000450 NO RMS Force 0.001664 0.000300 NO Maximum Displacement 0.243311 0.001800 NO RMS Displacement 0.053292 0.001200 NO Predicted change in Energy=-2.167218D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329754 -0.722720 -0.614621 2 6 0 -1.369256 -1.335890 0.192636 3 6 0 -1.423515 1.373573 0.110957 4 6 0 -2.338297 0.673011 -0.679639 5 1 0 -2.942406 -1.316873 -1.307749 6 1 0 -2.941377 1.192033 -1.438006 7 6 0 0.245542 -0.687326 -1.124534 8 1 0 -0.180724 -1.252928 -1.955910 9 6 0 0.297371 0.719829 -1.028172 10 1 0 -0.001501 1.424681 -1.808773 11 1 0 -1.263402 2.453891 -0.034152 12 1 0 -1.197720 -2.423079 0.138564 13 6 0 -1.082847 0.826531 1.455684 14 1 0 -0.150929 1.306409 1.858270 15 1 0 -1.921821 1.122970 2.147264 16 6 0 -0.939658 -0.683757 1.466933 17 1 0 0.124752 -0.962212 1.698520 18 1 0 -1.564380 -1.113428 2.298652 19 6 0 1.387241 -1.224253 -0.337289 20 6 0 1.426520 1.045811 -0.113285 21 8 0 2.074866 -0.148502 0.262656 22 8 0 1.835004 -2.337973 -0.118612 23 8 0 1.881627 2.074002 0.361286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396495 0.000000 3 C 2.396283 2.711236 0.000000 4 C 1.397270 2.394908 1.397374 0.000000 5 H 1.099448 2.174009 3.399743 2.172351 0.000000 6 H 2.172171 3.394253 2.176270 1.099187 2.512286 7 C 2.625531 2.182463 2.925661 2.953755 3.254674 8 H 2.588148 2.456774 3.565806 3.161207 2.837444 9 C 3.025518 2.914446 2.164820 2.659024 3.836987 10 H 3.384980 3.673845 2.389582 2.701956 4.051674 11 H 3.400721 3.798035 1.101717 2.177977 4.319694 12 H 2.177157 1.101966 3.803460 3.399433 2.521794 13 C 2.870734 2.520592 1.491173 2.481799 3.960896 14 H 3.870378 3.352670 2.162658 3.409802 4.969670 15 H 3.346787 3.189340 2.111317 2.892628 4.351039 16 C 2.503348 1.494545 2.511054 2.899100 3.480042 17 H 3.381209 2.153922 3.220772 3.794233 4.309396 18 H 3.037368 2.126703 3.315271 3.558163 3.866066 19 C 3.760918 2.809191 3.853566 4.194812 4.438041 20 C 4.181942 3.685437 2.877570 3.825387 5.108476 21 O 4.527694 3.643729 3.818166 4.586808 5.385562 22 O 4.494472 3.371695 4.944312 5.176603 5.027955 23 O 5.148765 4.714239 3.387806 4.566625 6.128214 6 7 8 9 10 6 H 0.000000 7 C 3.713046 0.000000 8 H 3.723878 1.092151 0.000000 9 C 3.298550 1.411403 2.231825 0.000000 10 H 2.972283 2.233783 2.687631 1.093379 0.000000 11 H 2.525607 3.651450 4.313450 2.535953 2.408516 12 H 4.312187 2.586747 2.605831 3.670755 4.475301 13 C 3.458492 3.273211 4.095967 2.843577 3.490526 14 H 4.320315 3.609611 4.593372 2.979362 3.671992 15 H 3.728060 4.321955 5.050975 3.894963 4.407822 16 C 3.995515 2.849634 3.551871 3.118629 4.006982 17 H 4.886688 2.838976 3.678680 3.208412 4.244326 18 H 4.601509 3.895585 4.476076 4.230213 5.074990 19 C 5.078086 1.487119 2.253724 2.333365 3.333275 20 C 4.566705 2.328326 3.355995 1.489383 2.248881 21 O 5.463697 2.358189 3.351041 2.362144 3.328216 22 O 6.084042 2.502580 2.935327 3.541437 4.515193 23 O 5.222709 3.536859 4.548753 2.504845 2.945666 11 12 13 14 15 11 H 0.000000 12 H 4.880469 0.000000 13 C 2.213710 3.508271 0.000000 14 H 2.477009 4.238188 1.122866 0.000000 15 H 2.638834 4.139282 1.126959 1.803670 0.000000 16 C 3.493265 2.203724 1.517103 2.176235 2.166046 17 H 4.074172 2.513270 2.171835 2.290886 2.955979 18 H 4.272976 2.552568 2.169311 2.836792 2.269836 19 C 4.543847 2.888882 3.677200 3.686556 4.757347 20 C 3.037208 4.356979 2.967604 2.538363 4.040721 21 O 4.243180 3.987344 3.513567 3.101115 4.598032 22 O 5.706945 3.044798 4.583269 4.597120 5.588028 23 O 3.192475 5.454881 3.397352 2.638456 4.308179 16 17 18 19 20 16 C 0.000000 17 H 1.124339 0.000000 18 H 1.125455 1.798942 0.000000 19 C 2.993628 2.409784 3.958854 0.000000 20 C 3.329759 3.001565 4.407407 2.281428 0.000000 21 O 3.290006 2.554754 4.280242 1.410674 1.409989 22 O 3.598491 2.849500 4.347239 1.220117 3.408355 23 O 4.097237 3.754118 5.078195 3.407479 1.220458 21 22 23 21 O 0.000000 22 O 2.235326 0.000000 23 O 2.233069 4.438244 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.213821 0.996102 -0.538372 2 6 0 1.204671 1.404098 0.336474 3 6 0 1.534351 -1.255054 -0.077077 4 6 0 2.364092 -0.372900 -0.774206 5 1 0 2.754962 1.730277 -1.152325 6 1 0 3.008638 -0.730628 -1.589561 7 6 0 -0.349854 0.759114 -1.052983 8 1 0 0.007283 1.462872 -1.807947 9 6 0 -0.256696 -0.647095 -1.130159 10 1 0 0.103976 -1.216781 -1.990886 11 1 0 1.483778 -2.320211 -0.353957 12 1 0 0.922459 2.466342 0.415981 13 6 0 1.154414 -0.914418 1.324070 14 1 0 0.280835 -1.533037 1.663184 15 1 0 2.026815 -1.205477 1.975404 16 6 0 0.857922 0.560423 1.520384 17 1 0 -0.226745 0.697713 1.782658 18 1 0 1.444617 0.947029 2.399574 19 6 0 -1.531682 1.075688 -0.207651 20 6 0 -1.336545 -1.196679 -0.264050 21 8 0 -2.099259 -0.130211 0.254587 22 8 0 -2.088374 2.102417 0.145346 23 8 0 -1.679066 -2.316429 0.079980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2229039 0.8735191 0.6713673 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0529893972 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) = -0.493749889756E-01 A.U. after 16 cycles Convg = 0.2985D-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 0.002825894 0.000389023 0.000540749 2 6 -0.001282787 0.002437454 0.001941477 3 6 -0.000151177 -0.001933778 -0.000534451 4 6 0.000834906 0.000554226 0.001180084 5 1 0.000077022 0.000046742 -0.000056376 6 1 0.000081615 -0.000060082 -0.000056767 7 6 -0.000366841 0.000696816 0.001101705 8 1 0.000698647 -0.000612952 0.000168177 9 6 -0.001398397 -0.001074127 0.000218376 10 1 0.000055647 -0.000067392 0.000247907 11 1 -0.000807551 -0.000039546 0.000634362 12 1 0.000239195 0.000127663 -0.001095677 13 6 -0.001029353 0.002819709 -0.000912672 14 1 0.000571945 0.000232127 -0.001074650 15 1 0.000521131 0.000316764 0.000550575 16 6 0.000730602 -0.004137129 -0.002819934 17 1 0.000093798 -0.000607289 0.000339635 18 1 -0.000456144 0.000147048 -0.000306369 19 6 -0.000472301 0.001460363 -0.000203548 20 6 -0.000167398 -0.000264630 -0.000119498 21 8 -0.000962189 -0.000299052 0.000467243 22 8 -0.000040935 -0.000309407 0.000344241 23 8 0.000404671 0.000177450 -0.000554589 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137129 RMS 0.001059610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003102897 RMS 0.000562125 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08400 -0.00287 0.00326 0.00685 0.00846 Eigenvalues --- 0.00955 0.01177 0.01401 0.01795 0.01859 Eigenvalues --- 0.01906 0.02273 0.02389 0.02836 0.02948 Eigenvalues --- 0.03123 0.03154 0.03247 0.03530 0.03626 Eigenvalues --- 0.03850 0.03866 0.04122 0.04222 0.04793 Eigenvalues --- 0.05576 0.05619 0.06212 0.06513 0.06888 Eigenvalues --- 0.08029 0.10045 0.10493 0.10999 0.11059 Eigenvalues --- 0.12155 0.13450 0.14907 0.16384 0.17857 Eigenvalues --- 0.20593 0.24047 0.24908 0.27238 0.29775 Eigenvalues --- 0.30738 0.32644 0.33332 0.38086 0.39646 Eigenvalues --- 0.39725 0.40357 0.40446 0.40638 0.40728 Eigenvalues --- 0.42131 0.42642 0.43671 0.45529 0.50669 Eigenvalues --- 0.84133 0.96539 0.97343 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D58 D6 1 -0.62674 -0.59072 0.14001 0.11959 0.11659 D34 D64 D60 D46 R7 1 -0.11470 -0.10480 -0.09740 0.09734 0.09679 RFO step: Lambda0=6.696816833D-06 Lambda=-4.53482104D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09799227 RMS(Int)= 0.00404018 Iteration 2 RMS(Cart)= 0.00513652 RMS(Int)= 0.00089525 Iteration 3 RMS(Cart)= 0.00001013 RMS(Int)= 0.00089522 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63899 -0.00190 0.00000 -0.03267 -0.03198 2.60701 R2 2.64046 -0.00038 0.00000 0.00276 0.00407 2.64453 R3 2.07766 -0.00003 0.00000 0.00245 0.00245 2.08011 R4 4.12426 -0.00192 0.00000 -0.08516 -0.08487 4.03939 R5 2.08241 -0.00003 0.00000 0.00287 0.00287 2.08529 R6 2.82428 -0.00310 0.00000 -0.05259 -0.05271 2.77156 R7 2.64065 -0.00200 0.00000 -0.02986 -0.02928 2.61137 R8 4.09092 -0.00102 0.00000 0.07125 0.07071 4.16163 R9 2.08194 -0.00024 0.00000 0.00153 0.00153 2.08348 R10 2.81791 -0.00165 0.00000 -0.01836 -0.01896 2.79895 R11 2.07716 -0.00003 0.00000 0.00223 0.00223 2.07939 R12 2.06387 -0.00008 0.00000 -0.00022 -0.00022 2.06364 R13 2.66716 -0.00142 0.00000 -0.01807 -0.01910 2.64807 R14 2.81025 -0.00082 0.00000 -0.00274 -0.00288 2.80737 R15 2.06619 -0.00024 0.00000 -0.00239 -0.00239 2.06380 R16 2.81453 -0.00042 0.00000 0.00386 0.00361 2.81813 R17 2.12191 0.00019 0.00000 0.00161 0.00161 2.12352 R18 2.12964 0.00003 0.00000 -0.00248 -0.00248 2.12717 R19 2.86691 0.00257 0.00000 0.07502 0.07410 2.94101 R20 2.12469 0.00031 0.00000 0.00004 0.00004 2.12474 R21 2.12680 -0.00003 0.00000 0.00103 0.00103 2.12783 R22 2.66579 -0.00049 0.00000 -0.00375 -0.00318 2.66261 R23 2.30569 0.00033 0.00000 0.00185 0.00185 2.30754 R24 2.66449 -0.00029 0.00000 0.00215 0.00265 2.66714 R25 2.30633 0.00008 0.00000 -0.00008 -0.00008 2.30625 A1 2.05974 0.00059 0.00000 0.01240 0.01122 2.07096 A2 2.10645 -0.00024 0.00000 0.00351 0.00427 2.11073 A3 2.10258 -0.00031 0.00000 -0.01450 -0.01409 2.08849 A4 1.60034 -0.00010 0.00000 0.00929 0.00857 1.60892 A5 2.10818 -0.00009 0.00000 -0.01287 -0.01222 2.09596 A6 2.09322 0.00051 0.00000 0.00937 0.00814 2.10136 A7 1.71974 -0.00018 0.00000 -0.03889 -0.03835 1.68139 A8 1.74390 -0.00043 0.00000 0.00510 0.00530 1.74920 A9 2.01261 -0.00014 0.00000 0.01267 0.01287 2.02549 A10 1.64215 0.00000 0.00000 -0.03263 -0.03249 1.60966 A11 2.10857 -0.00006 0.00000 -0.00223 -0.00146 2.10711 A12 2.06672 0.00038 0.00000 0.02787 0.02613 2.09285 A13 1.68231 0.00052 0.00000 0.04432 0.04517 1.72748 A14 1.75395 -0.00068 0.00000 -0.04362 -0.04437 1.70958 A15 2.03231 -0.00026 0.00000 -0.01261 -0.01200 2.02031 A16 2.06061 -0.00014 0.00000 0.00774 0.00630 2.06691 A17 2.10264 0.00004 0.00000 -0.01084 -0.01012 2.09252 A18 2.10923 0.00008 0.00000 -0.00125 -0.00099 2.10825 A19 1.58754 0.00009 0.00000 -0.01771 -0.01773 1.56981 A20 1.85693 0.00021 0.00000 0.03164 0.02934 1.88627 A21 1.71252 -0.00059 0.00000 -0.02029 -0.01871 1.69381 A22 2.19275 -0.00013 0.00000 0.01714 0.01748 2.21023 A23 2.11255 0.00004 0.00000 -0.01667 -0.01681 2.09574 A24 1.87091 0.00021 0.00000 0.00182 0.00171 1.87262 A25 1.88369 0.00008 0.00000 -0.00953 -0.01225 1.87144 A26 1.53449 0.00027 0.00000 0.03082 0.03185 1.56634 A27 1.78579 -0.00030 0.00000 -0.04587 -0.04499 1.74080 A28 2.19436 -0.00015 0.00000 0.01867 0.01863 2.21299 A29 1.86292 0.00015 0.00000 0.00388 0.00348 1.86641 A30 2.09982 -0.00005 0.00000 -0.01317 -0.01285 2.08697 A31 1.93494 -0.00047 0.00000 -0.01289 -0.01147 1.92347 A32 1.86171 0.00034 0.00000 0.02668 0.02769 1.88940 A33 1.97518 -0.00039 0.00000 0.00422 0.00036 1.97554 A34 1.86024 -0.00002 0.00000 -0.00333 -0.00389 1.85635 A35 1.92246 0.00062 0.00000 -0.00006 0.00028 1.92274 A36 1.90453 -0.00008 0.00000 -0.01443 -0.01263 1.89190 A37 1.98333 -0.00032 0.00000 -0.00317 -0.00653 1.97680 A38 1.91737 -0.00030 0.00000 0.01086 0.01176 1.92913 A39 1.87964 0.00022 0.00000 0.00228 0.00323 1.88288 A40 1.91498 0.00065 0.00000 0.00084 0.00168 1.91666 A41 1.91044 -0.00021 0.00000 -0.01836 -0.01722 1.89322 A42 1.85327 -0.00004 0.00000 0.00814 0.00758 1.86085 A43 1.90078 0.00000 0.00000 0.00412 0.00332 1.90411 A44 2.35490 0.00005 0.00000 -0.00107 -0.00086 2.35403 A45 2.02748 -0.00005 0.00000 -0.00285 -0.00266 2.02482 A46 1.90392 -0.00019 0.00000 -0.00114 -0.00201 1.90191 A47 2.35457 0.00000 0.00000 -0.00132 -0.00091 2.35365 A48 2.02467 0.00018 0.00000 0.00253 0.00294 2.02762 A49 1.88431 -0.00015 0.00000 -0.00450 -0.00459 1.87972 D1 -1.18229 -0.00013 0.00000 -0.03932 -0.03883 -1.22112 D2 -2.94468 0.00014 0.00000 0.00249 0.00246 -2.94223 D3 0.60608 -0.00061 0.00000 -0.02636 -0.02610 0.57998 D4 1.77859 0.00006 0.00000 -0.03210 -0.03130 1.74730 D5 0.01620 0.00034 0.00000 0.00971 0.00999 0.02619 D6 -2.71623 -0.00042 0.00000 -0.01914 -0.01856 -2.73479 D7 -0.04729 0.00035 0.00000 0.05368 0.05482 0.00753 D8 2.93898 0.00016 0.00000 0.02230 0.02343 2.96240 D9 -3.00859 0.00015 0.00000 0.04455 0.04545 -2.96314 D10 -0.02232 -0.00004 0.00000 0.01317 0.01405 -0.00827 D11 -1.06802 -0.00044 0.00000 -0.11336 -0.11397 -1.18199 D12 1.16178 -0.00049 0.00000 -0.09393 -0.09476 1.06702 D13 3.09363 -0.00043 0.00000 -0.09111 -0.09244 3.00119 D14 1.05230 -0.00057 0.00000 -0.12959 -0.12943 0.92288 D15 -3.00108 -0.00062 0.00000 -0.11016 -0.11022 -3.11130 D16 -1.06924 -0.00056 0.00000 -0.10734 -0.10790 -1.17713 D17 3.10692 -0.00088 0.00000 -0.12572 -0.12505 2.98187 D18 -0.94646 -0.00093 0.00000 -0.10630 -0.10585 -1.05231 D19 0.98538 -0.00087 0.00000 -0.10347 -0.10352 0.88186 D20 -0.47404 0.00059 0.00000 -0.08073 -0.08079 -0.55483 D21 -2.62680 0.00020 0.00000 -0.08782 -0.08722 -2.71403 D22 1.64519 0.00028 0.00000 -0.10439 -0.10435 1.54084 D23 1.23246 0.00035 0.00000 -0.06428 -0.06523 1.16723 D24 -0.92031 -0.00004 0.00000 -0.07136 -0.07166 -0.99197 D25 -2.93150 0.00004 0.00000 -0.08794 -0.08879 -3.02028 D26 3.05527 -0.00012 0.00000 -0.10232 -0.10261 2.95265 D27 0.90250 -0.00052 0.00000 -0.10941 -0.10905 0.79346 D28 -1.10869 -0.00043 0.00000 -0.12598 -0.12617 -1.23486 D29 1.20411 -0.00052 0.00000 -0.03427 -0.03491 1.16920 D30 -1.78155 -0.00033 0.00000 -0.00188 -0.00238 -1.78393 D31 2.94830 0.00009 0.00000 -0.00264 -0.00207 2.94624 D32 -0.03735 0.00028 0.00000 0.02975 0.03046 -0.00689 D33 -0.61552 0.00019 0.00000 0.02909 0.03082 -0.58471 D34 2.68200 0.00038 0.00000 0.06149 0.06335 2.74535 D35 -0.90735 0.00000 0.00000 -0.08827 -0.08769 -0.99504 D36 1.30993 -0.00005 0.00000 -0.05854 -0.05814 1.25179 D37 -2.86845 -0.00007 0.00000 -0.06890 -0.06854 -2.93698 D38 -3.03056 -0.00002 0.00000 -0.08704 -0.08663 -3.11719 D39 -0.81328 -0.00007 0.00000 -0.05732 -0.05708 -0.87036 D40 1.29153 -0.00009 0.00000 -0.06768 -0.06748 1.22405 D41 1.18521 0.00026 0.00000 -0.07599 -0.07507 1.11015 D42 -2.88069 0.00022 0.00000 -0.04627 -0.04552 -2.92621 D43 -0.77588 0.00020 0.00000 -0.05663 -0.05592 -0.83180 D44 2.86649 -0.00038 0.00000 -0.15127 -0.15217 2.71432 D45 -1.39812 -0.00045 0.00000 -0.14676 -0.14717 -1.54529 D46 0.69637 -0.00055 0.00000 -0.14434 -0.14397 0.55240 D47 1.11201 -0.00010 0.00000 -0.09554 -0.09444 1.01757 D48 3.13059 -0.00017 0.00000 -0.09102 -0.08944 3.04115 D49 -1.05811 -0.00027 0.00000 -0.08860 -0.08624 -1.14435 D50 -0.67908 -0.00025 0.00000 -0.11897 -0.11891 -0.79799 D51 1.33949 -0.00032 0.00000 -0.11445 -0.11391 1.22559 D52 -2.84921 -0.00042 0.00000 -0.11203 -0.11070 -2.95991 D53 -0.14731 0.00008 0.00000 0.10686 0.10758 -0.03973 D54 -1.90491 -0.00027 0.00000 0.06514 0.06634 -1.83856 D55 1.76131 -0.00016 0.00000 0.05235 0.05311 1.81442 D56 1.65800 0.00031 0.00000 0.11717 0.11689 1.77489 D57 -0.09959 -0.00004 0.00000 0.07545 0.07565 -0.02394 D58 -2.71656 0.00007 0.00000 0.06266 0.06241 -2.65415 D59 -1.96580 0.00057 0.00000 0.11631 0.11621 -1.84960 D60 2.55978 0.00022 0.00000 0.07460 0.07497 2.63475 D61 -0.05718 0.00034 0.00000 0.06181 0.06173 0.00455 D62 -1.87982 -0.00016 0.00000 -0.07046 -0.06877 -1.94858 D63 1.27004 -0.00030 0.00000 -0.10300 -0.10162 1.16842 D64 2.72677 0.00009 0.00000 -0.03342 -0.03348 2.69329 D65 -0.40656 -0.00005 0.00000 -0.06596 -0.06633 -0.47289 D66 0.04066 -0.00010 0.00000 -0.04355 -0.04382 -0.00316 D67 -3.09267 -0.00024 0.00000 -0.07610 -0.07667 3.11384 D68 2.03246 -0.00046 0.00000 -0.08920 -0.09110 1.94136 D69 -1.10108 -0.00033 0.00000 -0.10190 -0.10358 -1.20466 D70 0.05595 -0.00048 0.00000 -0.06077 -0.06049 -0.00453 D71 -3.07759 -0.00035 0.00000 -0.07346 -0.07296 3.13263 D72 -2.59520 -0.00033 0.00000 -0.08385 -0.08348 -2.67868 D73 0.55444 -0.00020 0.00000 -0.09654 -0.09596 0.45848 D74 -0.15410 0.00015 0.00000 0.15610 0.15622 0.00212 D75 1.99997 0.00002 0.00000 0.16865 0.16816 2.16813 D76 -2.25606 0.00022 0.00000 0.16842 0.16841 -2.08765 D77 -2.33101 0.00057 0.00000 0.16999 0.17081 -2.16020 D78 -0.17694 0.00044 0.00000 0.18254 0.18275 0.00581 D79 1.85022 0.00064 0.00000 0.18232 0.18300 2.03322 D80 1.91574 0.00028 0.00000 0.18250 0.18264 2.09838 D81 -2.21337 0.00015 0.00000 0.19505 0.19458 -2.01879 D82 -0.18621 0.00035 0.00000 0.19482 0.19483 0.00862 D83 -0.00531 -0.00019 0.00000 0.00528 0.00560 0.00029 D84 3.12976 -0.00008 0.00000 0.03095 0.03151 -3.12191 D85 -0.03049 0.00042 0.00000 0.03364 0.03303 0.00254 D86 3.10475 0.00032 0.00000 0.04363 0.04287 -3.13556 Item Value Threshold Converged? Maximum Force 0.003103 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.504321 0.001800 NO RMS Displacement 0.097868 0.001200 NO Predicted change in Energy=-3.781186D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304632 -0.702500 -0.644552 2 6 0 -1.373455 -1.343537 0.146141 3 6 0 -1.434657 1.374597 0.154101 4 6 0 -2.341032 0.696438 -0.638471 5 1 0 -2.895487 -1.259570 -1.387657 6 1 0 -2.952592 1.232338 -1.379829 7 6 0 0.244650 -0.692773 -1.089730 8 1 0 -0.119067 -1.329189 -1.899186 9 6 0 0.267894 0.708236 -1.073557 10 1 0 -0.054203 1.377087 -1.874564 11 1 0 -1.303215 2.464617 0.053355 12 1 0 -1.193621 -2.425246 0.022654 13 6 0 -0.998750 0.790211 1.443384 14 1 0 0.008679 1.195553 1.732399 15 1 0 -1.716650 1.125262 2.243037 16 6 0 -0.967775 -0.765752 1.431694 17 1 0 0.056096 -1.128807 1.721644 18 1 0 -1.678250 -1.142692 2.219742 19 6 0 1.346029 -1.162903 -0.210559 20 6 0 1.394222 1.113825 -0.184271 21 8 0 2.020868 -0.045778 0.320370 22 8 0 1.755125 -2.256046 0.148263 23 8 0 1.865159 2.180427 0.176272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379570 0.000000 3 C 2.389359 2.718835 0.000000 4 C 1.399425 2.390255 1.381878 0.000000 5 H 1.100747 2.162445 3.383767 2.166718 0.000000 6 H 2.168890 3.384877 2.162708 1.100367 2.492575 7 C 2.587879 2.137553 2.939592 2.969729 3.204759 8 H 2.596832 2.399386 3.641046 3.260321 2.824007 9 C 2.965150 2.896802 2.202239 2.644982 3.738703 10 H 3.301824 3.636683 2.453801 2.687154 3.906653 11 H 3.394192 3.809931 1.102529 2.163826 4.299001 12 H 2.155774 1.103487 3.809748 3.390951 2.498825 13 C 2.879754 2.525098 1.481139 2.478837 3.976683 14 H 3.821506 3.297497 2.146229 3.375097 4.919000 15 H 3.467651 3.257258 2.122579 2.979401 4.501003 16 C 2.470220 1.466649 2.536005 2.882606 3.450895 17 H 3.369519 2.138209 3.308560 3.827255 4.289137 18 H 2.964844 2.105484 3.265418 3.462811 3.809023 19 C 3.705084 2.748719 3.782076 4.151467 4.402882 20 C 4.146374 3.715890 2.860953 3.785846 5.048044 21 O 4.480213 3.638126 3.739754 4.527299 5.344268 22 O 4.418561 3.258940 4.832837 5.110246 4.998020 23 O 5.135385 4.786215 3.396857 4.534101 6.078093 6 7 8 9 10 6 H 0.000000 7 C 3.743336 0.000000 8 H 3.854869 1.092032 0.000000 9 C 3.277196 1.401296 2.232152 0.000000 10 H 2.943871 2.233741 2.707165 1.092117 0.000000 11 H 2.508580 3.697518 4.428045 2.612123 2.541579 12 H 4.294049 2.511470 2.459567 3.627177 4.399482 13 C 3.461720 3.187781 4.054438 2.818882 3.499339 14 H 4.296096 3.403802 4.424822 2.859731 3.612076 15 H 3.829384 4.273089 5.072929 3.887431 4.447672 16 C 3.979514 2.798728 3.483177 3.158449 4.044467 17 H 4.924058 2.851228 3.630599 3.351528 4.384562 18 H 4.496847 3.853904 4.408106 4.249615 5.074461 19 C 5.057916 1.485597 2.241789 2.325576 3.343816 20 C 4.509790 2.324902 3.346535 1.491291 2.241503 21 O 5.409211 2.358376 3.339595 2.363153 3.338892 22 O 6.055286 2.501596 2.926381 3.534356 4.534882 23 O 5.150830 3.533283 4.534544 2.506127 2.921513 11 12 13 14 15 11 H 0.000000 12 H 4.891187 0.000000 13 C 2.197388 3.520740 0.000000 14 H 2.480076 4.180782 1.123720 0.000000 15 H 2.599905 4.220163 1.125649 1.800681 0.000000 16 C 3.528119 2.188680 1.556315 2.211471 2.189756 17 H 4.188509 2.475705 2.207432 2.324869 2.914671 18 H 4.224519 2.589789 2.191019 2.924145 2.268399 19 C 4.499672 2.845650 3.471047 3.335552 4.542669 20 C 3.026099 4.389165 2.912096 2.366439 3.945818 21 O 4.174076 4.010417 3.328383 2.753840 4.363144 22 O 5.625576 2.956266 4.305908 4.180084 5.279635 23 O 3.183468 5.531000 3.426405 2.614962 4.267815 16 17 18 19 20 16 C 0.000000 17 H 1.124362 0.000000 18 H 1.126001 1.804508 0.000000 19 C 2.865033 2.323468 3.879824 0.000000 20 C 3.423913 3.233031 4.506798 2.277389 0.000000 21 O 3.268851 2.645156 4.300501 1.408993 1.411391 22 O 3.358921 2.575441 4.161567 1.221096 3.405416 23 O 4.275695 4.075772 5.270164 3.405435 1.220415 21 22 23 21 O 0.000000 22 O 2.232829 0.000000 23 O 2.236292 4.437926 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.263766 0.740545 -0.625660 2 6 0 1.309117 1.355627 0.157623 3 6 0 1.415789 -1.360990 0.131651 4 6 0 2.323534 -0.657557 -0.636963 5 1 0 2.857299 1.317039 -1.351619 6 1 0 2.956080 -1.173469 -1.374884 7 6 0 -0.277348 0.694430 -1.113234 8 1 0 0.088865 1.347360 -1.908284 9 6 0 -0.277338 -0.706864 -1.115465 10 1 0 0.069034 -1.359709 -1.919541 11 1 0 1.304330 -2.451621 0.014728 12 1 0 1.113204 2.435736 0.045083 13 6 0 0.949047 -0.800889 1.420918 14 1 0 -0.056042 -1.226628 1.687914 15 1 0 1.659256 -1.134473 2.228018 16 6 0 0.892158 0.754367 1.428722 17 1 0 -0.142279 1.096569 1.706260 18 1 0 1.583185 1.132644 2.233250 19 6 0 -1.400736 1.134660 -0.246518 20 6 0 -1.411137 -1.142702 -0.250309 21 8 0 -2.065349 -0.000368 0.258715 22 8 0 -1.833950 2.216069 0.119482 23 8 0 -1.869957 -2.221604 0.088614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2218748 0.8999245 0.6845377 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 472.0894734582 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) = -0.481595070470E-01 A.U. after 16 cycles Convg = 0.4203D-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 -0.013112507 0.003518689 -0.008994706 2 6 -0.000691921 -0.014446002 -0.004308059 3 6 0.000722871 0.005339421 0.003902123 4 6 -0.005127663 -0.000239396 -0.007257002 5 1 -0.000023517 -0.000130304 0.000096453 6 1 -0.000393850 -0.000099648 0.000197140 7 6 0.003811795 -0.002369397 -0.005421799 8 1 -0.000087023 0.000130957 -0.001629386 9 6 0.006401078 0.005510494 -0.001785259 10 1 -0.002195905 -0.000214420 0.000699288 11 1 0.000879537 -0.000081409 -0.000878568 12 1 -0.000401552 -0.001543475 0.000827730 13 6 0.002912970 -0.019959425 0.005992263 14 1 -0.000581698 -0.001695002 0.001032948 15 1 0.000045975 -0.000372972 -0.000906266 16 6 0.004341208 0.025657190 0.016386335 17 1 -0.001183012 0.001367105 0.002250284 18 1 0.000469566 0.000712047 0.000228970 19 6 0.004060927 -0.001811934 0.002696099 20 6 -0.000413137 -0.000169904 -0.000764548 21 8 -0.000397412 0.001338011 -0.000632804 22 8 0.000753337 0.000014035 -0.001507978 23 8 0.000209931 -0.000454662 -0.000223260 ------------------------------------------------------------------- Cartesian Forces: Max 0.025657190 RMS 0.005633014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020530248 RMS 0.003014008 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 --- -0.08421 -0.00363 0.00332 0.00748 0.00849 Eigenvalues --- 0.00952 0.01178 0.01401 0.01795 0.01872 Eigenvalues --- 0.01973 0.02271 0.02422 0.02828 0.02963 Eigenvalues --- 0.03117 0.03179 0.03246 0.03541 0.03633 Eigenvalues --- 0.03863 0.03874 0.04147 0.04228 0.04814 Eigenvalues --- 0.05601 0.05817 0.06261 0.06540 0.06927 Eigenvalues --- 0.08067 0.10148 0.10604 0.10980 0.11095 Eigenvalues --- 0.12211 0.13475 0.15005 0.16383 0.18157 Eigenvalues --- 0.20841 0.24419 0.24913 0.27479 0.29918 Eigenvalues --- 0.30734 0.32717 0.33364 0.38290 0.39647 Eigenvalues --- 0.39726 0.40358 0.40444 0.40641 0.40746 Eigenvalues --- 0.42147 0.42836 0.43706 0.45802 0.50691 Eigenvalues --- 0.84267 0.96538 0.97343 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D58 1 -0.62955 -0.58623 0.14097 -0.11894 0.11676 D6 D46 D60 D64 D33 1 0.11641 0.10511 -0.10243 -0.10178 -0.09706 RFO step: Lambda0=1.969676721D-04 Lambda=-9.60406536D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.922 Iteration 1 RMS(Cart)= 0.11402240 RMS(Int)= 0.00551527 Iteration 2 RMS(Cart)= 0.00644538 RMS(Int)= 0.00138848 Iteration 3 RMS(Cart)= 0.00001859 RMS(Int)= 0.00138835 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00138835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60701 0.01405 0.00000 0.05489 0.05572 2.66273 R2 2.64453 0.00015 0.00000 -0.00739 -0.00664 2.63789 R3 2.08011 0.00001 0.00000 -0.00396 -0.00396 2.07614 R4 4.03939 0.01041 0.00000 0.05306 0.05175 4.09113 R5 2.08529 0.00135 0.00000 -0.00060 -0.00060 2.08469 R6 2.77156 0.02053 0.00000 0.08371 0.08318 2.85474 R7 2.61137 0.00948 0.00000 0.04339 0.04319 2.65456 R8 4.16163 0.00443 0.00000 -0.04212 -0.04110 4.12053 R9 2.08348 0.00010 0.00000 -0.00010 -0.00010 2.08338 R10 2.79895 0.00888 0.00000 0.02737 0.02739 2.82634 R11 2.07939 0.00004 0.00000 -0.00273 -0.00273 2.07667 R12 2.06364 0.00116 0.00000 0.00261 0.00261 2.06625 R13 2.64807 0.00575 0.00000 0.04436 0.04399 2.69205 R14 2.80737 0.00407 0.00000 0.01034 0.01033 2.81770 R15 2.06380 0.00000 0.00000 -0.00157 -0.00157 2.06223 R16 2.81813 -0.00069 0.00000 -0.01421 -0.01421 2.80392 R17 2.12352 -0.00087 0.00000 0.00396 0.00396 2.12748 R18 2.12717 -0.00078 0.00000 0.00347 0.00347 2.13063 R19 2.94101 -0.01746 0.00000 -0.18141 -0.18145 2.75956 R20 2.12474 -0.00094 0.00000 0.00068 0.00068 2.12542 R21 2.12783 -0.00037 0.00000 0.00274 0.00274 2.13058 R22 2.66261 -0.00009 0.00000 -0.00589 -0.00588 2.65673 R23 2.30754 -0.00020 0.00000 -0.00068 -0.00068 2.30686 R24 2.66714 -0.00078 0.00000 -0.00370 -0.00368 2.66346 R25 2.30625 -0.00038 0.00000 -0.00019 -0.00019 2.30606 A1 2.07096 -0.00335 0.00000 -0.02562 -0.02566 2.04530 A2 2.11073 0.00145 0.00000 0.00009 -0.00020 2.11053 A3 2.08849 0.00189 0.00000 0.02732 0.02747 2.11596 A4 1.60892 0.00023 0.00000 -0.00089 0.00013 1.60904 A5 2.09596 -0.00026 0.00000 -0.00480 -0.00539 2.09057 A6 2.10136 -0.00137 0.00000 -0.02255 -0.02246 2.07890 A7 1.68139 0.00024 0.00000 0.01228 0.01444 1.69583 A8 1.74920 0.00042 0.00000 0.03426 0.02995 1.77916 A9 2.02549 0.00128 0.00000 0.01049 0.01022 2.03571 A10 1.60966 0.00034 0.00000 -0.02958 -0.03266 1.57700 A11 2.10711 -0.00161 0.00000 -0.02101 -0.02098 2.08613 A12 2.09285 0.00096 0.00000 0.03757 0.03659 2.12944 A13 1.72748 -0.00175 0.00000 -0.02450 -0.02362 1.70386 A14 1.70958 0.00195 0.00000 0.05358 0.05458 1.76416 A15 2.02031 0.00045 0.00000 -0.01541 -0.01448 2.00584 A16 2.06691 -0.00036 0.00000 -0.02529 -0.02646 2.04045 A17 2.09252 0.00008 0.00000 0.02076 0.02086 2.11338 A18 2.10825 0.00043 0.00000 0.00815 0.00895 2.11720 A19 1.56981 0.00024 0.00000 -0.02501 -0.02200 1.54781 A20 1.88627 -0.00213 0.00000 -0.00995 -0.01491 1.87136 A21 1.69381 0.00312 0.00000 0.10145 0.10243 1.79625 A22 2.21023 0.00114 0.00000 -0.00340 -0.00400 2.20623 A23 2.09574 -0.00021 0.00000 -0.00873 -0.00989 2.08585 A24 1.87262 -0.00140 0.00000 -0.01453 -0.01418 1.85845 A25 1.87144 0.00027 0.00000 -0.01703 -0.02129 1.85014 A26 1.56634 -0.00128 0.00000 0.01476 0.01519 1.58153 A27 1.74080 0.00117 0.00000 -0.01759 -0.01460 1.72619 A28 2.21299 0.00103 0.00000 -0.02421 -0.02340 2.18959 A29 1.86641 -0.00072 0.00000 -0.00191 -0.00245 1.86396 A30 2.08697 -0.00029 0.00000 0.03671 0.03658 2.12355 A31 1.92347 0.00068 0.00000 -0.01182 -0.01158 1.91189 A32 1.88940 -0.00159 0.00000 -0.01901 -0.01749 1.87190 A33 1.97554 0.00324 0.00000 0.00693 0.00362 1.97916 A34 1.85635 0.00055 0.00000 -0.01719 -0.01816 1.83819 A35 1.92274 -0.00245 0.00000 0.01392 0.01529 1.93803 A36 1.89190 -0.00059 0.00000 0.02566 0.02633 1.91823 A37 1.97680 0.00019 0.00000 0.01673 0.01227 1.98907 A38 1.92913 0.00193 0.00000 -0.00898 -0.00720 1.92193 A39 1.88288 0.00003 0.00000 -0.03200 -0.03160 1.85127 A40 1.91666 -0.00172 0.00000 0.01948 0.01942 1.93608 A41 1.89322 0.00000 0.00000 0.01685 0.01968 1.91290 A42 1.86085 -0.00047 0.00000 -0.01450 -0.01571 1.84514 A43 1.90411 -0.00044 0.00000 0.00469 0.00406 1.90817 A44 2.35403 -0.00010 0.00000 -0.00717 -0.00713 2.34690 A45 2.02482 0.00054 0.00000 0.00318 0.00323 2.02806 A46 1.90191 0.00146 0.00000 0.00719 0.00671 1.90862 A47 2.35365 -0.00045 0.00000 -0.00234 -0.00215 2.35150 A48 2.02762 -0.00101 0.00000 -0.00489 -0.00467 2.02295 A49 1.87972 0.00111 0.00000 0.00441 0.00393 1.88365 D1 -1.22112 -0.00047 0.00000 -0.01540 -0.01264 -1.23375 D2 -2.94223 -0.00086 0.00000 -0.02855 -0.02877 -2.97100 D3 0.57998 -0.00008 0.00000 0.02024 0.01827 0.59825 D4 1.74730 -0.00028 0.00000 -0.00098 0.00086 1.74816 D5 0.02619 -0.00067 0.00000 -0.01412 -0.01527 0.01091 D6 -2.73479 0.00011 0.00000 0.03467 0.03177 -2.70302 D7 0.00753 -0.00070 0.00000 0.02304 0.02132 0.02885 D8 2.96240 0.00022 0.00000 0.04544 0.04325 3.00565 D9 -2.96314 -0.00085 0.00000 0.01148 0.01061 -2.95253 D10 -0.00827 0.00007 0.00000 0.03388 0.03253 0.02427 D11 -1.18199 0.00072 0.00000 -0.07619 -0.07652 -1.25851 D12 1.06702 0.00150 0.00000 -0.09294 -0.09307 0.97395 D13 3.00119 0.00067 0.00000 -0.07102 -0.07117 2.93002 D14 0.92288 0.00052 0.00000 -0.07983 -0.08031 0.84256 D15 -3.11130 0.00130 0.00000 -0.09658 -0.09686 3.07502 D16 -1.17713 0.00047 0.00000 -0.07467 -0.07496 -1.25210 D17 2.98187 0.00200 0.00000 -0.05811 -0.05822 2.92365 D18 -1.05231 0.00278 0.00000 -0.07485 -0.07477 -1.12708 D19 0.88186 0.00196 0.00000 -0.05294 -0.05287 0.82899 D20 -0.55483 -0.00111 0.00000 -0.12493 -0.12581 -0.68064 D21 -2.71403 -0.00047 0.00000 -0.15598 -0.15509 -2.86911 D22 1.54084 -0.00098 0.00000 -0.11527 -0.11539 1.42545 D23 1.16723 -0.00094 0.00000 -0.11085 -0.11388 1.05335 D24 -0.99197 -0.00030 0.00000 -0.14190 -0.14315 -1.13512 D25 -3.02028 -0.00081 0.00000 -0.10119 -0.10346 -3.12375 D26 2.95265 -0.00007 0.00000 -0.07517 -0.07723 2.87543 D27 0.79346 0.00057 0.00000 -0.10622 -0.10650 0.68696 D28 -1.23486 0.00007 0.00000 -0.06552 -0.06681 -1.30167 D29 1.16920 0.00232 0.00000 0.05555 0.05317 1.22236 D30 -1.78393 0.00144 0.00000 0.03158 0.02988 -1.75405 D31 2.94624 0.00021 0.00000 0.00511 0.00356 2.94979 D32 -0.00689 -0.00068 0.00000 -0.01885 -0.01973 -0.02662 D33 -0.58471 -0.00028 0.00000 0.00527 0.00369 -0.58102 D34 2.74535 -0.00117 0.00000 -0.01870 -0.01959 2.72576 D35 -0.99504 -0.00265 0.00000 -0.16603 -0.16546 -1.16050 D36 1.25179 -0.00198 0.00000 -0.19037 -0.18977 1.06202 D37 -2.93698 -0.00242 0.00000 -0.15173 -0.15107 -3.08806 D38 -3.11719 -0.00083 0.00000 -0.13486 -0.13546 3.03053 D39 -0.87036 -0.00016 0.00000 -0.15920 -0.15978 -1.03014 D40 1.22405 -0.00059 0.00000 -0.12055 -0.12107 1.10298 D41 1.11015 -0.00137 0.00000 -0.12642 -0.12783 0.98232 D42 -2.92621 -0.00070 0.00000 -0.15076 -0.15214 -3.07835 D43 -0.83180 -0.00113 0.00000 -0.11212 -0.11344 -0.94524 D44 2.71432 0.00089 0.00000 -0.07284 -0.07381 2.64051 D45 -1.54529 0.00101 0.00000 -0.11070 -0.11090 -1.65619 D46 0.55240 0.00122 0.00000 -0.08713 -0.08762 0.46478 D47 1.01757 -0.00088 0.00000 -0.07817 -0.07807 0.93950 D48 3.04115 -0.00075 0.00000 -0.11604 -0.11517 2.92598 D49 -1.14435 -0.00055 0.00000 -0.09247 -0.09188 -1.23623 D50 -0.79799 -0.00003 0.00000 -0.07465 -0.07575 -0.87374 D51 1.22559 0.00009 0.00000 -0.11252 -0.11285 1.11274 D52 -2.95991 0.00029 0.00000 -0.08895 -0.08956 -3.04947 D53 -0.03973 0.00060 0.00000 0.14646 0.14397 0.10424 D54 -1.83856 0.00158 0.00000 0.15286 0.15228 -1.68629 D55 1.81442 0.00173 0.00000 0.11897 0.11823 1.93265 D56 1.77489 -0.00028 0.00000 0.10247 0.10016 1.87505 D57 -0.02394 0.00070 0.00000 0.10887 0.10847 0.08453 D58 -2.65415 0.00085 0.00000 0.07498 0.07442 -2.57972 D59 -1.84960 -0.00147 0.00000 0.04225 0.04062 -1.80898 D60 2.63475 -0.00049 0.00000 0.04865 0.04893 2.68369 D61 0.00455 -0.00034 0.00000 0.01476 0.01489 0.01944 D62 -1.94858 0.00161 0.00000 -0.00334 0.00002 -1.94856 D63 1.16842 0.00203 0.00000 0.03486 0.03772 1.20614 D64 2.69329 -0.00047 0.00000 -0.03250 -0.03237 2.66093 D65 -0.47289 -0.00006 0.00000 0.00571 0.00533 -0.46756 D66 -0.00316 0.00015 0.00000 0.02109 0.02018 0.01702 D67 3.11384 0.00056 0.00000 0.05930 0.05789 -3.11146 D68 1.94136 0.00096 0.00000 -0.07207 -0.07482 1.86654 D69 -1.20466 0.00035 0.00000 -0.08592 -0.08807 -1.29272 D70 -0.00453 0.00042 0.00000 -0.04599 -0.04538 -0.04992 D71 3.13263 -0.00019 0.00000 -0.05985 -0.05863 3.07400 D72 -2.67868 0.00009 0.00000 -0.05682 -0.05754 -2.73623 D73 0.45848 -0.00053 0.00000 -0.07068 -0.07079 0.38769 D74 0.00212 0.00022 0.00000 0.14793 0.14688 0.14900 D75 2.16813 0.00157 0.00000 0.16320 0.16182 2.32995 D76 -2.08765 0.00007 0.00000 0.16607 0.16537 -1.92228 D77 -2.16020 -0.00116 0.00000 0.14773 0.14767 -2.01253 D78 0.00581 0.00019 0.00000 0.16300 0.16261 0.16842 D79 2.03322 -0.00132 0.00000 0.16588 0.16615 2.19937 D80 2.09838 -0.00014 0.00000 0.14605 0.14544 2.24382 D81 -2.01879 0.00121 0.00000 0.16131 0.16038 -1.85841 D82 0.00862 -0.00030 0.00000 0.16419 0.16393 0.17254 D83 0.00029 0.00012 0.00000 -0.04977 -0.04856 -0.04827 D84 -3.12191 -0.00020 0.00000 -0.07973 -0.07838 3.08289 D85 0.00254 -0.00032 0.00000 0.05896 0.05814 0.06068 D86 -3.13556 0.00016 0.00000 0.06991 0.06860 -3.06696 Item Value Threshold Converged? Maximum Force 0.020530 0.000450 NO RMS Force 0.003014 0.000300 NO Maximum Displacement 0.476139 0.001800 NO RMS Displacement 0.113578 0.001200 NO Predicted change in Energy=-8.825868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324280 -0.673281 -0.702505 2 6 0 -1.417897 -1.355510 0.133243 3 6 0 -1.379247 1.318761 0.211505 4 6 0 -2.316600 0.721525 -0.647537 5 1 0 -2.897598 -1.210011 -1.470787 6 1 0 -2.902675 1.320643 -1.358317 7 6 0 0.280186 -0.719222 -1.049380 8 1 0 -0.039500 -1.410203 -1.834173 9 6 0 0.243191 0.703620 -1.109041 10 1 0 -0.181314 1.292177 -1.924090 11 1 0 -1.207931 2.406472 0.156820 12 1 0 -1.271251 -2.442039 0.011059 13 6 0 -0.961711 0.678749 1.497185 14 1 0 0.090237 0.990892 1.749042 15 1 0 -1.605585 1.115992 2.312943 16 6 0 -1.089224 -0.775948 1.489041 17 1 0 -0.164017 -1.262686 1.903866 18 1 0 -1.930212 -1.085740 2.173085 19 6 0 1.441200 -1.076304 -0.184624 20 6 0 1.390749 1.196361 -0.307857 21 8 0 2.059790 0.100273 0.273094 22 8 0 1.945608 -2.126865 0.178818 23 8 0 1.863416 2.296141 -0.070710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409057 0.000000 3 C 2.386784 2.675695 0.000000 4 C 1.395910 2.394026 1.404733 0.000000 5 H 1.098648 2.187144 3.395612 2.178561 0.000000 6 H 2.177238 3.404573 2.187505 1.098925 2.533157 7 C 2.627865 2.164935 2.914948 2.996753 3.242957 8 H 2.654044 2.402852 3.664283 3.337298 2.888053 9 C 2.941604 2.922755 2.180492 2.601122 3.695591 10 H 3.153981 3.573794 2.448778 2.552387 3.720837 11 H 3.386673 3.767910 1.102476 2.171447 4.310803 12 H 2.178658 1.103168 3.767687 3.396269 2.521659 13 C 2.919455 2.491315 1.495635 2.537200 4.015461 14 H 3.822231 3.223488 2.151952 3.407200 4.913087 15 H 3.579239 3.300703 2.123296 3.070112 4.625602 16 C 2.517693 1.510664 2.470631 2.883373 3.495598 17 H 3.436176 2.171620 3.317339 3.883344 4.343215 18 H 2.931626 2.120423 3.151664 3.372153 3.772145 19 C 3.822234 2.890230 3.721314 4.191365 4.527390 20 C 4.177649 3.820354 2.820922 3.753038 5.053014 21 O 4.557440 3.772688 3.649039 4.515120 5.416056 22 O 4.595823 3.451121 4.788327 5.192554 5.197929 23 O 5.172371 4.913569 3.398496 4.503851 6.076229 6 7 8 9 10 6 H 0.000000 7 C 3.793032 0.000000 8 H 3.985189 1.093415 0.000000 9 C 3.215483 1.424572 2.252550 0.000000 10 H 2.779697 2.241389 2.707592 1.091287 0.000000 11 H 2.519290 3.665975 4.460526 2.570577 2.574059 12 H 4.323716 2.549429 2.446789 3.666515 4.344783 13 C 3.511875 3.159370 4.038829 2.871379 3.562363 14 H 4.326886 3.285077 4.315266 2.876553 3.695458 15 H 3.899035 4.269585 5.102240 3.911266 4.473481 16 C 3.973883 2.884802 3.542309 3.273298 4.092786 17 H 4.981534 3.035511 3.743020 3.620744 4.602267 18 H 4.382599 3.924853 4.442768 4.324100 5.049750 19 C 5.098251 1.491061 2.241645 2.336216 3.356784 20 C 4.421810 2.335094 3.342070 1.483772 2.256717 21 O 5.364408 2.363790 3.336036 2.361008 3.357202 22 O 6.144425 2.502711 2.916573 3.545202 4.542672 23 O 5.032410 3.543560 4.524144 2.497875 2.936644 11 12 13 14 15 11 H 0.000000 12 H 4.851115 0.000000 13 C 2.200506 3.470404 0.000000 14 H 2.494849 4.081575 1.125815 0.000000 15 H 2.544078 4.250886 1.127483 1.791493 0.000000 16 C 3.452057 2.234597 1.460298 2.140199 2.127177 17 H 4.195789 2.489891 2.137961 2.273154 2.811329 18 H 4.096652 2.635931 2.123266 2.928212 2.229926 19 C 4.389101 3.043175 3.417993 3.136474 4.508537 20 C 2.904037 4.519503 3.010011 2.442209 3.981592 21 O 4.001259 4.198554 3.310967 2.617397 4.315976 22 O 5.522358 3.236613 4.249949 3.953279 5.261329 23 O 3.081739 5.681828 3.613252 2.856455 4.371329 16 17 18 19 20 16 C 0.000000 17 H 1.124723 0.000000 18 H 1.127452 1.795336 0.000000 19 C 3.048675 2.640691 4.114037 0.000000 20 C 3.642679 3.654576 4.732002 2.276563 0.000000 21 O 3.487489 3.076100 4.575665 1.405879 1.409443 22 O 3.570976 2.858866 4.481408 1.220736 3.404197 23 O 4.537470 4.546942 5.555479 3.400680 1.220314 21 22 23 21 O 0.000000 22 O 2.232055 0.000000 23 O 2.231277 4.430802 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.322380 0.513651 -0.797121 2 6 0 1.474120 1.299765 0.007815 3 6 0 1.287982 -1.357072 0.264554 4 6 0 2.238064 -0.871850 -0.649327 5 1 0 2.907704 0.965337 -1.609773 6 1 0 2.773984 -1.548688 -1.329266 7 6 0 -0.282468 0.685587 -1.098588 8 1 0 0.057928 1.304358 -1.933338 9 6 0 -0.326279 -0.737894 -1.064102 10 1 0 0.046655 -1.401796 -1.845807 11 1 0 1.055053 -2.434457 0.285514 12 1 0 1.385699 2.382578 -0.183697 13 6 0 0.935242 -0.611527 1.512216 14 1 0 -0.126687 -0.845896 1.803485 15 1 0 1.571515 -1.030565 2.343349 16 6 0 1.143549 0.829852 1.404958 17 1 0 0.256317 1.394760 1.803327 18 1 0 2.015380 1.135146 2.051374 19 6 0 -1.402411 1.164234 -0.238420 20 6 0 -1.481629 -1.110786 -0.211049 21 8 0 -2.075483 0.057394 0.307816 22 8 0 -1.839261 2.263424 0.063474 23 8 0 -2.009611 -2.163884 0.107361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2175555 0.8628078 0.6708440 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 469.4154226860 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) = -0.453560479236E-01 A.U. after 16 cycles Convg = 0.4115D-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 0.006924101 -0.002325036 0.009495869 2 6 -0.001091613 0.006727058 -0.001097278 3 6 -0.001335240 0.004452401 -0.008209576 4 6 0.005758052 -0.003050296 0.009172809 5 1 0.000116190 0.000165762 0.000645525 6 1 0.000755898 0.000145953 0.000724902 7 6 -0.001269063 0.008503009 0.003149722 8 1 -0.000002241 0.001582727 -0.000344915 9 6 -0.002872668 -0.012728791 0.004230436 10 1 0.001620372 0.000710315 -0.000331681 11 1 -0.000071121 0.000463077 -0.000272173 12 1 0.000078689 0.001798686 0.001876148 13 6 0.000925213 0.045287559 -0.006136714 14 1 0.001323753 0.001190286 -0.000590713 15 1 -0.000849783 0.001755684 0.000363053 16 6 -0.006799430 -0.052552196 -0.011485764 17 1 0.001160042 -0.001365477 -0.002239207 18 1 -0.000988945 -0.002283287 0.000570408 19 6 -0.004035427 -0.001927801 -0.000483737 20 6 -0.000156595 0.001188512 -0.000654333 21 8 0.001379280 0.000917387 -0.000221337 22 8 -0.000329134 -0.000005211 0.000680263 23 8 -0.000240330 0.001349679 0.001158294 ------------------------------------------------------------------- Cartesian Forces: Max 0.052552196 RMS 0.009147360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044179688 RMS 0.004402560 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 10 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08583 -0.01619 0.00341 0.00720 0.00787 Eigenvalues --- 0.00969 0.01203 0.01366 0.01798 0.01869 Eigenvalues --- 0.02010 0.02248 0.02423 0.02833 0.03031 Eigenvalues --- 0.03088 0.03186 0.03231 0.03601 0.03646 Eigenvalues --- 0.03859 0.03888 0.04124 0.04499 0.04931 Eigenvalues --- 0.05528 0.06035 0.06351 0.06670 0.06963 Eigenvalues --- 0.08135 0.10178 0.10705 0.11013 0.11143 Eigenvalues --- 0.12273 0.13508 0.15022 0.16384 0.18634 Eigenvalues --- 0.23468 0.24640 0.24842 0.28111 0.30685 Eigenvalues --- 0.30860 0.32912 0.34144 0.38435 0.39648 Eigenvalues --- 0.39728 0.40358 0.40443 0.40646 0.40759 Eigenvalues --- 0.42175 0.43194 0.43776 0.45987 0.50716 Eigenvalues --- 0.84403 0.96528 0.97348 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D58 1 0.62074 0.58793 -0.14169 0.12167 -0.11835 D6 D46 D64 D60 D3 1 -0.11739 -0.11347 0.09840 0.09816 -0.09798 RFO step: Lambda0=1.827897185D-05 Lambda=-2.11176752D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.07774203 RMS(Int)= 0.00310013 Iteration 2 RMS(Cart)= 0.00326249 RMS(Int)= 0.00082926 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00082924 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66273 -0.01006 0.00000 -0.03106 -0.03113 2.63160 R2 2.63789 0.00274 0.00000 -0.00153 -0.00131 2.63658 R3 2.07614 -0.00059 0.00000 0.00087 0.00087 2.07701 R4 4.09113 -0.00314 0.00000 -0.01368 -0.01250 4.07864 R5 2.08469 -0.00197 0.00000 -0.00251 -0.00251 2.08218 R6 2.85474 -0.01725 0.00000 -0.03266 -0.03295 2.82179 R7 2.65456 -0.00817 0.00000 -0.01211 -0.01169 2.64287 R8 4.12053 -0.00371 0.00000 -0.09896 -0.09960 4.02093 R9 2.08338 0.00046 0.00000 0.00019 0.00019 2.08356 R10 2.82634 -0.00770 0.00000 -0.00242 -0.00260 2.82374 R11 2.07667 -0.00079 0.00000 0.00069 0.00069 2.07736 R12 2.06625 -0.00075 0.00000 -0.00008 -0.00008 2.06618 R13 2.69205 -0.00781 0.00000 -0.03880 -0.03853 2.65353 R14 2.81770 -0.00235 0.00000 -0.00383 -0.00374 2.81395 R15 2.06223 0.00000 0.00000 0.00182 0.00182 2.06405 R16 2.80392 0.00010 0.00000 0.00195 0.00167 2.80559 R17 2.12748 0.00143 0.00000 -0.00211 -0.00211 2.12537 R18 2.13063 0.00143 0.00000 -0.00745 -0.00745 2.12318 R19 2.75956 0.04418 0.00000 0.20636 0.20499 2.96455 R20 2.12542 0.00072 0.00000 -0.00587 -0.00587 2.11955 R21 2.13058 0.00171 0.00000 -0.00075 -0.00075 2.12983 R22 2.65673 0.00280 0.00000 0.00768 0.00807 2.66479 R23 2.30686 0.00007 0.00000 -0.00121 -0.00121 2.30565 R24 2.66346 0.00122 0.00000 0.00069 0.00085 2.66431 R25 2.30606 0.00135 0.00000 0.00027 0.00027 2.30633 A1 2.04530 0.00443 0.00000 0.02896 0.02787 2.07317 A2 2.11053 -0.00210 0.00000 -0.00744 -0.00668 2.10385 A3 2.11596 -0.00256 0.00000 -0.02067 -0.02043 2.09553 A4 1.60904 -0.00067 0.00000 0.01999 0.01758 1.62662 A5 2.09057 0.00224 0.00000 0.03994 0.03921 2.12978 A6 2.07890 0.00054 0.00000 -0.02295 -0.02337 2.05553 A7 1.69583 0.00183 0.00000 0.04897 0.04819 1.74401 A8 1.77916 -0.00056 0.00000 -0.04460 -0.04314 1.73602 A9 2.03571 -0.00292 0.00000 -0.02591 -0.02525 2.01046 A10 1.57700 0.00041 0.00000 0.03003 0.02816 1.60517 A11 2.08613 0.00294 0.00000 0.01887 0.01704 2.10317 A12 2.12944 -0.00270 0.00000 -0.03576 -0.03495 2.09449 A13 1.70386 0.00213 0.00000 0.05931 0.06044 1.76430 A14 1.76416 -0.00285 0.00000 -0.06435 -0.06619 1.69797 A15 2.00584 -0.00006 0.00000 0.00802 0.00890 2.01473 A16 2.04045 0.00409 0.00000 0.04132 0.04047 2.08092 A17 2.11338 -0.00155 0.00000 -0.02048 -0.02002 2.09336 A18 2.11720 -0.00283 0.00000 -0.02417 -0.02406 2.09314 A19 1.54781 -0.00058 0.00000 -0.01972 -0.02025 1.52756 A20 1.87136 0.00362 0.00000 0.01764 0.01683 1.88819 A21 1.79625 -0.00319 0.00000 0.00837 0.00976 1.80600 A22 2.20623 -0.00318 0.00000 -0.01086 -0.01026 2.19597 A23 2.08585 0.00140 0.00000 0.00340 0.00360 2.08945 A24 1.85845 0.00170 0.00000 0.00509 0.00429 1.86274 A25 1.85014 0.00264 0.00000 0.03321 0.03223 1.88238 A26 1.58153 -0.00019 0.00000 0.02644 0.02780 1.60932 A27 1.72619 -0.00248 0.00000 -0.05218 -0.05251 1.67368 A28 2.18959 -0.00254 0.00000 -0.01903 -0.02008 2.16950 A29 1.86396 0.00234 0.00000 0.01219 0.01301 1.87697 A30 2.12355 0.00014 0.00000 0.00036 0.00064 2.12419 A31 1.91189 0.00001 0.00000 -0.00418 -0.00344 1.90845 A32 1.87190 0.00059 0.00000 0.02149 0.02146 1.89337 A33 1.97916 -0.00347 0.00000 -0.00625 -0.00810 1.97106 A34 1.83819 -0.00051 0.00000 0.00261 0.00242 1.84061 A35 1.93803 0.00146 0.00000 -0.02084 -0.02136 1.91667 A36 1.91823 0.00212 0.00000 0.00938 0.01073 1.92896 A37 1.98907 -0.00393 0.00000 -0.01848 -0.02049 1.96857 A38 1.92193 -0.00044 0.00000 0.01063 0.01081 1.93274 A39 1.85127 0.00039 0.00000 0.00074 0.00164 1.85292 A40 1.93608 0.00239 0.00000 0.00583 0.00710 1.94318 A41 1.91290 0.00220 0.00000 -0.00471 -0.00486 1.90804 A42 1.84514 -0.00042 0.00000 0.00750 0.00718 1.85232 A43 1.90817 -0.00125 0.00000 -0.00494 -0.00513 1.90304 A44 2.34690 0.00078 0.00000 0.00438 0.00445 2.35135 A45 2.02806 0.00047 0.00000 0.00048 0.00056 2.02861 A46 1.90862 -0.00231 0.00000 -0.00968 -0.01056 1.89806 A47 2.35150 0.00106 0.00000 0.00522 0.00545 2.35695 A48 2.02295 0.00125 0.00000 0.00491 0.00513 2.02808 A49 1.88365 -0.00052 0.00000 0.00024 0.00008 1.88373 D1 -1.23375 0.00411 0.00000 0.03369 0.03514 -1.19862 D2 -2.97100 0.00209 0.00000 -0.04023 -0.03931 -3.01030 D3 0.59825 0.00317 0.00000 -0.01065 -0.00876 0.58949 D4 1.74816 0.00233 0.00000 0.03780 0.03874 1.78690 D5 0.01091 0.00030 0.00000 -0.03613 -0.03570 -0.02479 D6 -2.70302 0.00139 0.00000 -0.00654 -0.00516 -2.70818 D7 0.02885 0.00091 0.00000 0.06032 0.06155 0.09040 D8 3.00565 -0.00126 0.00000 0.03585 0.03637 3.04202 D9 -2.95253 0.00265 0.00000 0.05489 0.05666 -2.89587 D10 0.02427 0.00048 0.00000 0.03042 0.03148 0.05574 D11 -1.25851 -0.00141 0.00000 -0.07611 -0.07655 -1.33506 D12 0.97395 -0.00425 0.00000 -0.09136 -0.09173 0.88221 D13 2.93002 -0.00237 0.00000 -0.07554 -0.07611 2.85391 D14 0.84256 0.00096 0.00000 -0.02644 -0.02566 0.81691 D15 3.07502 -0.00188 0.00000 -0.04169 -0.04084 3.03418 D16 -1.25210 0.00000 0.00000 -0.02587 -0.02522 -1.27732 D17 2.92365 -0.00170 0.00000 -0.05018 -0.04979 2.87387 D18 -1.12708 -0.00454 0.00000 -0.06543 -0.06497 -1.19205 D19 0.82899 -0.00266 0.00000 -0.04961 -0.04935 0.77964 D20 -0.68064 0.00042 0.00000 -0.05782 -0.05690 -0.73754 D21 -2.86911 0.00059 0.00000 -0.06002 -0.05927 -2.92838 D22 1.42545 0.00108 0.00000 -0.07424 -0.07382 1.35163 D23 1.05335 -0.00055 0.00000 -0.06788 -0.06776 0.98559 D24 -1.13512 -0.00038 0.00000 -0.07009 -0.07013 -1.20525 D25 -3.12375 0.00012 0.00000 -0.08431 -0.08468 3.07476 D26 2.87543 0.00026 0.00000 -0.04503 -0.04406 2.83136 D27 0.68696 0.00043 0.00000 -0.04724 -0.04643 0.64052 D28 -1.30167 0.00092 0.00000 -0.06146 -0.06098 -1.36265 D29 1.22236 -0.00453 0.00000 -0.07434 -0.07599 1.14637 D30 -1.75405 -0.00249 0.00000 -0.05020 -0.05122 -1.80526 D31 2.94979 -0.00156 0.00000 0.01312 0.01343 2.96322 D32 -0.02662 0.00048 0.00000 0.03725 0.03820 0.01158 D33 -0.58102 -0.00099 0.00000 -0.01162 -0.01058 -0.59160 D34 2.72576 0.00105 0.00000 0.01251 0.01419 2.73995 D35 -1.16050 0.00594 0.00000 0.01301 0.01362 -1.14688 D36 1.06202 0.00378 0.00000 0.01019 0.01159 1.07361 D37 -3.08806 0.00360 0.00000 0.00982 0.01111 -3.07695 D38 3.03053 0.00272 0.00000 -0.01582 -0.01689 3.01364 D39 -1.03014 0.00056 0.00000 -0.01864 -0.01892 -1.04906 D40 1.10298 0.00038 0.00000 -0.01901 -0.01940 1.08358 D41 0.98232 0.00289 0.00000 -0.02521 -0.02456 0.95776 D42 -3.07835 0.00072 0.00000 -0.02803 -0.02659 -3.10494 D43 -0.94524 0.00055 0.00000 -0.02840 -0.02707 -0.97231 D44 2.64051 -0.00107 0.00000 -0.11955 -0.11945 2.52106 D45 -1.65619 -0.00136 0.00000 -0.10729 -0.10695 -1.76314 D46 0.46478 -0.00045 0.00000 -0.08442 -0.08340 0.38138 D47 0.93950 0.00105 0.00000 -0.10375 -0.10332 0.83617 D48 2.92598 0.00077 0.00000 -0.09148 -0.09082 2.83516 D49 -1.23623 0.00167 0.00000 -0.06861 -0.06727 -1.30350 D50 -0.87374 0.00013 0.00000 -0.14041 -0.13997 -1.01372 D51 1.11274 -0.00016 0.00000 -0.12815 -0.12747 0.98527 D52 -3.04947 0.00075 0.00000 -0.10528 -0.10392 3.12979 D53 0.10424 -0.00027 0.00000 0.05947 0.06106 0.16530 D54 -1.68629 -0.00097 0.00000 0.00713 0.00873 -1.67755 D55 1.93265 -0.00111 0.00000 0.01899 0.02010 1.95275 D56 1.87505 0.00043 0.00000 0.04262 0.04304 1.91809 D57 0.08453 -0.00027 0.00000 -0.00971 -0.00929 0.07524 D58 -2.57972 -0.00041 0.00000 0.00215 0.00208 -2.57764 D59 -1.80898 0.00106 0.00000 0.04031 0.04072 -1.76826 D60 2.68369 0.00036 0.00000 -0.01202 -0.01161 2.67208 D61 0.01944 0.00021 0.00000 -0.00016 -0.00024 0.01920 D62 -1.94856 -0.00312 0.00000 -0.05272 -0.05242 -2.00099 D63 1.20614 -0.00250 0.00000 -0.04358 -0.04330 1.16284 D64 2.66093 -0.00095 0.00000 -0.03529 -0.03523 2.62569 D65 -0.46756 -0.00032 0.00000 -0.02615 -0.02611 -0.49367 D66 0.01702 0.00019 0.00000 -0.02782 -0.02791 -0.01088 D67 -3.11146 0.00082 0.00000 -0.01868 -0.01879 -3.13025 D68 1.86654 0.00206 0.00000 0.04771 0.04660 1.91314 D69 -1.29272 0.00219 0.00000 0.08129 0.08031 -1.21241 D70 -0.04992 -0.00051 0.00000 0.02818 0.02842 -0.02149 D71 3.07400 -0.00037 0.00000 0.06175 0.06214 3.13614 D72 -2.73623 0.00028 0.00000 0.04614 0.04649 -2.68973 D73 0.38769 0.00042 0.00000 0.07972 0.08020 0.46790 D74 0.14900 -0.00033 0.00000 0.09981 0.10043 0.24943 D75 2.32995 -0.00204 0.00000 0.10443 0.10466 2.43461 D76 -1.92228 0.00017 0.00000 0.11417 0.11466 -1.80762 D77 -2.01253 0.00114 0.00000 0.12629 0.12688 -1.88565 D78 0.16842 -0.00057 0.00000 0.13090 0.13111 0.29953 D79 2.19937 0.00164 0.00000 0.14065 0.14111 2.34048 D80 2.24382 -0.00039 0.00000 0.12975 0.13019 2.37402 D81 -1.85841 -0.00210 0.00000 0.13437 0.13442 -1.72399 D82 0.17254 0.00012 0.00000 0.14411 0.14442 0.31696 D83 -0.04827 -0.00050 0.00000 0.04550 0.04571 -0.00256 D84 3.08289 -0.00099 0.00000 0.03827 0.03853 3.12142 D85 0.06068 0.00053 0.00000 -0.04611 -0.04620 0.01447 D86 -3.06696 0.00042 0.00000 -0.07266 -0.07279 -3.13975 Item Value Threshold Converged? Maximum Force 0.044180 0.000450 NO RMS Force 0.004403 0.000300 NO Maximum Displacement 0.437124 0.001800 NO RMS Displacement 0.078115 0.001200 NO Predicted change in Energy=-1.411450D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329170 -0.669565 -0.694799 2 6 0 -1.440922 -1.397240 0.093105 3 6 0 -1.346598 1.350691 0.177686 4 6 0 -2.317509 0.722977 -0.609231 5 1 0 -2.921832 -1.168385 -1.474524 6 1 0 -2.942617 1.319673 -1.288666 7 6 0 0.284773 -0.713959 -1.008465 8 1 0 0.002238 -1.418430 -1.795460 9 6 0 0.221845 0.685998 -1.097322 10 1 0 -0.184999 1.230883 -1.952065 11 1 0 -1.209121 2.443658 0.130848 12 1 0 -1.318300 -2.486546 -0.018389 13 6 0 -0.862547 0.696080 1.430677 14 1 0 0.232581 0.913820 1.565688 15 1 0 -1.374269 1.180120 2.305997 16 6 0 -1.101908 -0.854281 1.442174 17 1 0 -0.225228 -1.399308 1.880816 18 1 0 -1.981631 -1.090894 2.105766 19 6 0 1.423295 -1.035253 -0.104088 20 6 0 1.329484 1.236738 -0.276335 21 8 0 2.027832 0.166409 0.319067 22 8 0 1.927184 -2.066933 0.308670 23 8 0 1.732752 2.357547 -0.010470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392583 0.000000 3 C 2.410003 2.750851 0.000000 4 C 1.395218 2.399376 1.398546 0.000000 5 H 1.099108 2.168623 3.399545 2.165915 0.000000 6 H 2.164732 3.397940 2.167585 1.099289 2.495077 7 C 2.633070 2.158322 2.886366 2.999341 3.272007 8 H 2.684718 2.376938 3.657962 3.372534 2.952237 9 C 2.916720 2.919211 2.127786 2.586101 3.669294 10 H 3.128880 3.559086 2.428890 2.570753 3.670802 11 H 3.410039 3.848072 1.102574 2.176461 4.307836 12 H 2.186506 1.101841 3.842348 3.412998 2.535585 13 C 2.921236 2.550609 1.494258 2.505766 4.019587 14 H 3.765565 3.210936 2.147373 3.357030 4.850648 15 H 3.652116 3.397664 2.135315 3.097941 4.711981 16 C 2.471224 1.493226 2.553567 2.858967 3.452233 17 H 3.404834 2.161904 3.423539 3.883565 4.310836 18 H 2.853325 2.106424 3.175232 3.282401 3.702493 19 C 3.816237 2.893728 3.666665 4.164152 4.558064 20 C 4.146669 3.840506 2.716714 3.698017 5.029311 21 O 4.550851 3.811602 3.579006 4.478113 5.431189 22 O 4.590876 3.440799 4.734444 5.161741 5.244056 23 O 5.111842 4.917455 3.245236 4.408508 6.020033 6 7 8 9 10 6 H 0.000000 7 C 3.824947 0.000000 8 H 4.052926 1.093374 0.000000 9 C 3.232951 1.404185 2.228057 0.000000 10 H 2.837682 2.212121 2.660534 1.092249 0.000000 11 H 2.506665 3.674275 4.482607 2.577873 2.618812 12 H 4.328893 2.586921 2.458185 3.687978 4.340825 13 C 3.479998 3.042033 3.953095 2.750779 3.491136 14 H 4.288815 3.046087 4.097530 2.672758 3.556612 15 H 3.924384 4.162405 5.046700 3.791347 4.421316 16 C 3.946108 2.819256 3.466940 3.251741 4.087724 17 H 4.982236 3.012930 3.683356 3.663015 4.648710 18 H 4.272762 3.870026 4.388915 4.274625 5.008446 19 C 5.100009 1.489080 2.242090 2.322219 3.337215 20 C 4.391189 2.330806 3.334553 1.484655 2.258709 21 O 5.349783 2.361280 3.329560 2.353236 3.344812 22 O 6.142926 2.502578 2.924609 3.530386 4.521928 23 O 4.956817 3.539320 4.520936 2.501632 2.952445 11 12 13 14 15 11 H 0.000000 12 H 4.933671 0.000000 13 C 2.205379 3.526558 0.000000 14 H 2.545127 4.059190 1.124697 0.000000 15 H 2.520928 4.341698 1.123539 1.789117 0.000000 16 C 3.550700 2.200991 1.568772 2.218625 2.226916 17 H 4.335761 2.446196 2.235945 2.378961 2.855612 18 H 4.121909 2.626764 2.213904 3.035342 2.359340 19 C 4.368940 3.103215 3.252398 2.829282 4.306130 20 C 2.840241 4.576041 2.830406 2.168068 3.739241 21 O 3.962215 4.283533 3.141737 2.309894 4.068143 22 O 5.496677 3.288801 4.083594 3.651939 5.043041 23 O 2.946523 5.724877 3.401904 2.611347 4.050424 16 17 18 19 20 16 C 0.000000 17 H 1.121619 0.000000 18 H 1.127056 1.797408 0.000000 19 C 2.966535 2.605765 4.059566 0.000000 20 C 3.638310 3.744218 4.696357 2.280442 0.000000 21 O 3.478282 3.157025 4.566059 1.410148 1.409893 22 O 3.454092 2.747771 4.411467 1.220097 3.407891 23 O 4.523417 4.639462 5.492435 3.408170 1.220459 21 22 23 21 O 0.000000 22 O 2.235633 0.000000 23 O 2.235341 4.440234 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.363545 0.419524 -0.721089 2 6 0 1.536144 1.293786 -0.020831 3 6 0 1.176680 -1.415049 0.295676 4 6 0 2.216626 -0.952882 -0.517249 5 1 0 3.014535 0.790165 -1.525375 6 1 0 2.792897 -1.662957 -1.127283 7 6 0 -0.228336 0.682633 -1.103170 8 1 0 0.133901 1.285827 -1.940073 9 6 0 -0.298779 -0.719405 -1.070549 10 1 0 0.068220 -1.372840 -1.865120 11 1 0 0.935587 -2.490073 0.338885 12 1 0 1.520711 2.375869 -0.227985 13 6 0 0.736645 -0.610711 1.475598 14 1 0 -0.376471 -0.711571 1.601068 15 1 0 1.184567 -1.062484 2.401668 16 6 0 1.123703 0.905214 1.360700 17 1 0 0.296173 1.566728 1.728970 18 1 0 2.010731 1.114904 2.023622 19 6 0 -1.345854 1.187668 -0.258509 20 6 0 -1.467978 -1.089366 -0.233708 21 8 0 -2.070186 0.089973 0.250339 22 8 0 -1.755153 2.294378 0.051821 23 8 0 -1.981566 -2.139606 0.116641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243125 0.8955853 0.6792671 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 471.6430943095 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) = -0.448240773455E-01 A.U. after 15 cycles Convg = 0.8104D-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 -0.004619048 0.003548809 -0.002672001 2 6 0.008418446 0.005957241 0.007395795 3 6 0.000117793 -0.009784190 0.003523121 4 6 -0.000629062 -0.001218167 -0.002088615 5 1 -0.001208714 -0.000205389 0.000065264 6 1 -0.000679464 0.000380058 -0.000455652 7 6 -0.001396231 -0.014440796 0.001789733 8 1 0.000579865 0.000029352 -0.000852535 9 6 -0.004652602 0.012594578 -0.002821114 10 1 0.001699709 0.002391527 -0.000844449 11 1 0.000912324 -0.000416312 -0.001253035 12 1 0.000083364 0.000848935 -0.002636903 13 6 -0.005102814 -0.024493799 -0.000005970 14 1 -0.003317390 -0.002649870 0.005959403 15 1 -0.002261065 -0.004345484 -0.000611179 16 6 0.000417507 0.024464931 0.000210107 17 1 0.001775529 0.004489117 -0.001754356 18 1 0.001471208 0.003194768 0.000750703 19 6 -0.000109859 -0.001029965 -0.000647344 20 6 0.004993754 0.001064613 -0.003415354 21 8 0.002426062 -0.000904462 -0.000022401 22 8 0.000166307 -0.000032842 0.000995040 23 8 0.000914381 0.000557348 -0.000608259 ------------------------------------------------------------------- Cartesian Forces: Max 0.024493799 RMS 0.005558434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031274264 RMS 0.003469401 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 9 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08697 -0.00967 0.00226 0.00681 0.00795 Eigenvalues --- 0.00987 0.01240 0.01360 0.01816 0.01891 Eigenvalues --- 0.02005 0.02271 0.02451 0.02847 0.03044 Eigenvalues --- 0.03112 0.03215 0.03305 0.03593 0.03710 Eigenvalues --- 0.03884 0.03891 0.04221 0.04566 0.05009 Eigenvalues --- 0.05778 0.06044 0.06439 0.06705 0.07350 Eigenvalues --- 0.08345 0.10288 0.10784 0.11012 0.11150 Eigenvalues --- 0.12304 0.13523 0.15114 0.16383 0.19019 Eigenvalues --- 0.24690 0.24904 0.25626 0.29098 0.30771 Eigenvalues --- 0.31860 0.33111 0.35171 0.38514 0.39650 Eigenvalues --- 0.39729 0.40360 0.40467 0.40650 0.40761 Eigenvalues --- 0.42182 0.43489 0.44102 0.45999 0.50739 Eigenvalues --- 0.84758 0.96539 0.97361 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D58 D34 1 0.61935 0.58502 -0.14726 -0.12278 0.11935 D6 D46 D64 D33 D60 1 -0.11474 -0.10353 0.10139 0.10136 0.09849 RFO step: Lambda0=2.106752969D-04 Lambda=-9.84986654D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.897 Iteration 1 RMS(Cart)= 0.10163350 RMS(Int)= 0.00345439 Iteration 2 RMS(Cart)= 0.00477280 RMS(Int)= 0.00121125 Iteration 3 RMS(Cart)= 0.00000972 RMS(Int)= 0.00121123 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63160 0.00357 0.00000 -0.00556 -0.00524 2.62636 R2 2.63658 -0.00708 0.00000 -0.00596 -0.00414 2.63244 R3 2.07701 0.00070 0.00000 0.00168 0.00168 2.07869 R4 4.07864 -0.00160 0.00000 -0.03713 -0.03602 4.04261 R5 2.08218 -0.00056 0.00000 0.00173 0.00173 2.08391 R6 2.82179 -0.00005 0.00000 -0.02484 -0.02436 2.79743 R7 2.64287 -0.00069 0.00000 -0.02120 -0.01992 2.62295 R8 4.02093 0.00575 0.00000 0.20508 0.20369 4.22462 R9 2.08356 -0.00025 0.00000 0.00130 0.00130 2.08486 R10 2.82374 0.00276 0.00000 -0.00375 -0.00570 2.81804 R11 2.07736 0.00087 0.00000 0.00288 0.00288 2.08024 R12 2.06618 0.00044 0.00000 0.00307 0.00307 2.06924 R13 2.65353 0.01104 0.00000 0.02313 0.02276 2.67629 R14 2.81395 0.00125 0.00000 0.00612 0.00596 2.81991 R15 2.06405 0.00122 0.00000 -0.00027 -0.00027 2.06378 R16 2.80559 0.00349 0.00000 0.00630 0.00590 2.81149 R17 2.12537 -0.00303 0.00000 -0.00212 -0.00212 2.12324 R18 2.12318 -0.00132 0.00000 0.00102 0.00102 2.12420 R19 2.96455 -0.03127 0.00000 -0.07943 -0.08114 2.88340 R20 2.11955 -0.00148 0.00000 -0.00113 -0.00113 2.11843 R21 2.12983 -0.00138 0.00000 0.00133 0.00133 2.13115 R22 2.66479 0.00041 0.00000 -0.00209 -0.00126 2.66353 R23 2.30565 0.00043 0.00000 0.00102 0.00102 2.30667 R24 2.66431 0.00137 0.00000 0.00943 0.01012 2.67443 R25 2.30633 0.00068 0.00000 0.00028 0.00028 2.30662 A1 2.07317 -0.00277 0.00000 -0.01370 -0.01500 2.05817 A2 2.10385 0.00150 0.00000 0.00808 0.00857 2.11242 A3 2.09553 0.00138 0.00000 0.00361 0.00418 2.09971 A4 1.62662 0.00047 0.00000 0.01748 0.01503 1.64165 A5 2.12978 -0.00197 0.00000 -0.05286 -0.05173 2.07805 A6 2.05553 -0.00102 0.00000 0.01218 0.01184 2.06738 A7 1.74401 -0.00369 0.00000 -0.02468 -0.02366 1.72035 A8 1.73602 0.00472 0.00000 0.04700 0.04649 1.78251 A9 2.01046 0.00235 0.00000 0.02328 0.02185 2.03231 A10 1.60517 -0.00031 0.00000 -0.05835 -0.06067 1.54449 A11 2.10317 -0.00126 0.00000 -0.01163 -0.01098 2.09220 A12 2.09449 -0.00068 0.00000 0.01185 0.01263 2.10711 A13 1.76430 -0.00301 0.00000 0.01731 0.01896 1.78326 A14 1.69797 0.00562 0.00000 0.03672 0.03632 1.73429 A15 2.01473 0.00104 0.00000 0.00244 0.00123 2.01596 A16 2.08092 -0.00209 0.00000 -0.01860 -0.01934 2.06157 A17 2.09336 0.00109 0.00000 0.00685 0.00678 2.10013 A18 2.09314 0.00132 0.00000 0.00819 0.00862 2.10176 A19 1.52756 -0.00009 0.00000 -0.03792 -0.03488 1.49268 A20 1.88819 -0.00213 0.00000 0.00094 -0.00199 1.88620 A21 1.80600 0.00286 0.00000 0.09342 0.09298 1.89898 A22 2.19597 0.00204 0.00000 0.00295 0.00075 2.19673 A23 2.08945 -0.00127 0.00000 -0.02432 -0.02387 2.06557 A24 1.86274 -0.00099 0.00000 -0.00513 -0.00479 1.85795 A25 1.88238 -0.00539 0.00000 -0.06056 -0.06380 1.81858 A26 1.60932 0.00048 0.00000 0.02619 0.02635 1.63567 A27 1.67368 0.00689 0.00000 0.02710 0.03050 1.70417 A28 2.16950 0.00375 0.00000 0.02321 0.02360 2.19310 A29 1.87697 -0.00253 0.00000 -0.00312 -0.00275 1.87422 A30 2.12419 -0.00220 0.00000 -0.01856 -0.01895 2.10523 A31 1.90845 0.00302 0.00000 0.02697 0.02747 1.93591 A32 1.89337 0.00089 0.00000 0.01155 0.01193 1.90530 A33 1.97106 0.00199 0.00000 0.01040 0.00919 1.98025 A34 1.84061 0.00015 0.00000 -0.00562 -0.00642 1.83419 A35 1.91667 -0.00350 0.00000 -0.03287 -0.03333 1.88334 A36 1.92896 -0.00257 0.00000 -0.01065 -0.00979 1.91917 A37 1.96857 0.00318 0.00000 -0.01948 -0.01945 1.94913 A38 1.93274 0.00145 0.00000 0.03147 0.03114 1.96388 A39 1.85292 -0.00005 0.00000 0.01236 0.01211 1.86502 A40 1.94318 -0.00387 0.00000 -0.02664 -0.02726 1.91591 A41 1.90804 -0.00244 0.00000 -0.00338 -0.00237 1.90567 A42 1.85232 0.00176 0.00000 0.00888 0.00837 1.86069 A43 1.90304 0.00140 0.00000 0.00620 0.00524 1.90828 A44 2.35135 -0.00002 0.00000 -0.00292 -0.00327 2.34809 A45 2.02861 -0.00141 0.00000 -0.00438 -0.00467 2.02394 A46 1.89806 0.00107 0.00000 0.00158 0.00075 1.89881 A47 2.35695 -0.00041 0.00000 -0.00020 0.00020 2.35715 A48 2.02808 -0.00066 0.00000 -0.00152 -0.00114 2.02694 A49 1.88373 0.00103 0.00000 -0.00020 0.00036 1.88409 D1 -1.19862 -0.00474 0.00000 -0.05565 -0.05445 -1.25307 D2 -3.01030 -0.00020 0.00000 -0.02641 -0.02548 -3.03578 D3 0.58949 0.00075 0.00000 0.00986 0.01001 0.59951 D4 1.78690 -0.00376 0.00000 -0.07001 -0.06972 1.71718 D5 -0.02479 0.00077 0.00000 -0.04077 -0.04075 -0.06554 D6 -2.70818 0.00172 0.00000 -0.00451 -0.00526 -2.71344 D7 0.09040 -0.00146 0.00000 0.01735 0.01672 0.10712 D8 3.04202 0.00060 0.00000 -0.00300 -0.00445 3.03757 D9 -2.89587 -0.00245 0.00000 0.03123 0.03145 -2.86442 D10 0.05574 -0.00039 0.00000 0.01087 0.01029 0.06603 D11 -1.33506 0.00169 0.00000 -0.08140 -0.08275 -1.41781 D12 0.88221 0.00343 0.00000 -0.09243 -0.09495 0.78726 D13 2.85391 0.00277 0.00000 -0.05501 -0.05598 2.79793 D14 0.81691 -0.00090 0.00000 -0.13611 -0.13663 0.68028 D15 3.03418 0.00084 0.00000 -0.14714 -0.14882 2.88535 D16 -1.27732 0.00018 0.00000 -0.10972 -0.10985 -1.38717 D17 2.87387 0.00189 0.00000 -0.10508 -0.10726 2.76661 D18 -1.19205 0.00363 0.00000 -0.11611 -0.11945 -1.31150 D19 0.77964 0.00297 0.00000 -0.07869 -0.08048 0.69916 D20 -0.73754 -0.00166 0.00000 -0.05657 -0.05754 -0.79508 D21 -2.92838 -0.00010 0.00000 -0.03105 -0.03059 -2.95897 D22 1.35163 -0.00286 0.00000 -0.06386 -0.06384 1.28778 D23 0.98559 0.00127 0.00000 -0.00704 -0.00971 0.97588 D24 -1.20525 0.00283 0.00000 0.01848 0.01724 -1.18801 D25 3.07476 0.00006 0.00000 -0.01434 -0.01602 3.05874 D26 2.83136 0.00028 0.00000 -0.00304 -0.00391 2.82745 D27 0.64052 0.00184 0.00000 0.02248 0.02304 0.66357 D28 -1.36265 -0.00092 0.00000 -0.01033 -0.01022 -1.37287 D29 1.14637 0.00547 0.00000 0.01893 0.01600 1.16237 D30 -1.80526 0.00344 0.00000 0.03943 0.03739 -1.76788 D31 2.96322 0.00151 0.00000 0.00119 0.00013 2.96335 D32 0.01158 -0.00053 0.00000 0.02169 0.02152 0.03310 D33 -0.59160 -0.00079 0.00000 0.00919 0.00850 -0.58310 D34 2.73995 -0.00283 0.00000 0.02969 0.02990 2.76984 D35 -1.14688 -0.00352 0.00000 -0.14455 -0.14332 -1.29020 D36 1.07361 -0.00080 0.00000 -0.12562 -0.12557 0.94804 D37 -3.07695 -0.00220 0.00000 -0.13757 -0.13619 3.07005 D38 3.01364 -0.00166 0.00000 -0.12068 -0.11974 2.89391 D39 -1.04906 0.00106 0.00000 -0.10175 -0.10199 -1.15104 D40 1.08358 -0.00033 0.00000 -0.11369 -0.11261 0.97097 D41 0.95776 -0.00362 0.00000 -0.13813 -0.13765 0.82012 D42 -3.10494 -0.00090 0.00000 -0.11920 -0.11990 3.05835 D43 -0.97231 -0.00229 0.00000 -0.13115 -0.13052 -1.10282 D44 2.52106 0.00201 0.00000 -0.06241 -0.06350 2.45756 D45 -1.76314 0.00426 0.00000 -0.04861 -0.04946 -1.81260 D46 0.38138 0.00295 0.00000 -0.04691 -0.04702 0.33436 D47 0.83617 -0.00084 0.00000 -0.01827 -0.01652 0.81966 D48 2.83516 0.00141 0.00000 -0.00447 -0.00248 2.83268 D49 -1.30350 0.00010 0.00000 -0.00277 -0.00004 -1.30354 D50 -1.01372 -0.00067 0.00000 -0.05817 -0.05841 -1.07213 D51 0.98527 0.00158 0.00000 -0.04437 -0.04437 0.94089 D52 3.12979 0.00027 0.00000 -0.04267 -0.04194 3.08786 D53 0.16530 -0.00123 0.00000 0.13041 0.12624 0.29153 D54 -1.67755 0.00047 0.00000 0.13201 0.13134 -1.54621 D55 1.95275 0.00337 0.00000 0.13569 0.13441 2.08717 D56 1.91809 -0.00209 0.00000 0.08254 0.07924 1.99733 D57 0.07524 -0.00039 0.00000 0.08413 0.08435 0.15959 D58 -2.57764 0.00251 0.00000 0.08781 0.08742 -2.49022 D59 -1.76826 -0.00309 0.00000 0.02558 0.02236 -1.74590 D60 2.67208 -0.00139 0.00000 0.02718 0.02747 2.69954 D61 0.01920 0.00151 0.00000 0.03085 0.03054 0.04973 D62 -2.00099 -0.00041 0.00000 -0.06563 -0.06470 -2.06569 D63 1.16284 0.00071 0.00000 0.00001 0.00080 1.16364 D64 2.62569 -0.00163 0.00000 -0.06901 -0.06915 2.55654 D65 -0.49367 -0.00051 0.00000 -0.00338 -0.00365 -0.49732 D66 -0.01088 -0.00193 0.00000 -0.02589 -0.02592 -0.03680 D67 -3.13025 -0.00081 0.00000 0.03974 0.03958 -3.09067 D68 1.91314 -0.00442 0.00000 -0.08173 -0.08350 1.82964 D69 -1.21241 -0.00363 0.00000 -0.07023 -0.07165 -1.28406 D70 -0.02149 -0.00065 0.00000 -0.02621 -0.02572 -0.04722 D71 3.13614 0.00014 0.00000 -0.01471 -0.01388 3.12226 D72 -2.68973 0.00014 0.00000 -0.03665 -0.03695 -2.72668 D73 0.46790 0.00092 0.00000 -0.02515 -0.02510 0.44280 D74 0.24943 -0.00097 0.00000 0.06768 0.06760 0.31703 D75 2.43461 0.00038 0.00000 0.07350 0.07305 2.50767 D76 -1.80762 -0.00126 0.00000 0.06654 0.06600 -1.74162 D77 -1.88565 -0.00369 0.00000 0.04966 0.05037 -1.83528 D78 0.29953 -0.00234 0.00000 0.05548 0.05583 0.35536 D79 2.34048 -0.00398 0.00000 0.04852 0.04877 2.38925 D80 2.37402 -0.00030 0.00000 0.08216 0.08232 2.45634 D81 -1.72399 0.00105 0.00000 0.08797 0.08778 -1.63621 D82 0.31696 -0.00059 0.00000 0.08101 0.08073 0.39769 D83 -0.00256 0.00152 0.00000 0.00953 0.00992 0.00736 D84 3.12142 0.00065 0.00000 -0.04247 -0.04199 3.07943 D85 0.01447 -0.00052 0.00000 0.00976 0.00933 0.02380 D86 -3.13975 -0.00114 0.00000 0.00071 0.00002 -3.13973 Item Value Threshold Converged? Maximum Force 0.031274 0.000450 NO RMS Force 0.003469 0.000300 NO Maximum Displacement 0.605284 0.001800 NO RMS Displacement 0.102579 0.001200 NO Predicted change in Energy=-6.795403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311364 -0.622467 -0.719369 2 6 0 -1.456727 -1.363316 0.088285 3 6 0 -1.362993 1.330250 0.269146 4 6 0 -2.307496 0.763066 -0.575113 5 1 0 -2.850521 -1.091979 -1.555349 6 1 0 -2.894341 1.394829 -1.259422 7 6 0 0.308469 -0.739563 -0.946821 8 1 0 0.049438 -1.512611 -1.677792 9 6 0 0.225419 0.659027 -1.153595 10 1 0 -0.237424 1.149138 -2.012816 11 1 0 -1.220244 2.424202 0.277968 12 1 0 -1.369769 -2.449895 -0.078612 13 6 0 -0.909021 0.613517 1.495526 14 1 0 0.194653 0.750862 1.655068 15 1 0 -1.395030 1.078711 2.396046 16 6 0 -1.195717 -0.884820 1.464625 17 1 0 -0.358895 -1.441391 1.961263 18 1 0 -2.125655 -1.096727 2.066411 19 6 0 1.489591 -0.966817 -0.063606 20 6 0 1.386507 1.280459 -0.461366 21 8 0 2.117082 0.266764 0.203168 22 8 0 2.043183 -1.956624 0.387809 23 8 0 1.806191 2.419185 -0.330773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389808 0.000000 3 C 2.385304 2.701257 0.000000 4 C 1.393028 2.384408 1.388004 0.000000 5 H 1.099997 2.172053 3.377678 2.167240 0.000000 6 H 2.168180 3.389751 2.164652 1.100814 2.504737 7 C 2.632294 2.139259 2.925148 3.039627 3.236313 8 H 2.698947 2.325908 3.723894 3.456840 2.932863 9 C 2.875074 2.908909 2.235573 2.600217 3.562139 10 H 3.018744 3.494817 2.550893 2.549752 3.472774 11 H 3.386358 3.799631 1.103262 2.160841 4.287468 12 H 2.153292 1.102756 3.796113 3.383632 2.493454 13 C 2.898272 2.487605 1.491242 2.503126 3.998246 14 H 3.715389 3.106705 2.163963 3.351807 4.793321 15 H 3.665991 3.360515 2.141962 3.124102 4.737496 16 C 2.466440 1.480337 2.522634 2.848176 3.449859 17 H 3.415928 2.172413 3.399039 3.884569 4.323985 18 H 2.831957 2.105117 3.114808 3.235667 3.693589 19 C 3.872449 2.976755 3.677564 4.203808 4.591027 20 C 4.166767 3.921178 2.845326 3.731794 4.977716 21 O 4.610091 3.929690 3.639543 4.519837 5.442025 22 O 4.686993 3.562457 4.734940 5.220378 5.335899 23 O 5.133899 5.012939 3.404323 4.441267 5.959264 6 7 8 9 10 6 H 0.000000 7 C 3.861521 0.000000 8 H 4.158615 1.094997 0.000000 9 C 3.207103 1.416230 2.240930 0.000000 10 H 2.772575 2.236412 2.698044 1.092105 0.000000 11 H 2.495151 3.721086 4.575542 2.693540 2.799895 12 H 4.301225 2.548628 2.334529 3.655901 4.239857 13 C 3.484492 3.046008 3.938148 2.882164 3.611979 14 H 4.295444 3.000692 4.031421 2.810333 3.714659 15 H 3.963624 4.169268 5.039602 3.924531 4.558845 16 C 3.937328 2.845830 3.437923 3.355319 4.141002 17 H 4.984521 3.065109 3.662585 3.802042 4.745409 18 H 4.226097 3.889999 4.350062 4.356451 5.024880 19 C 5.121153 1.492234 2.231037 2.330145 3.355483 20 C 4.356103 2.340581 3.326963 1.487778 2.249754 21 O 5.340979 2.367752 3.313508 2.360734 3.351547 22 O 6.190699 2.504338 2.904974 3.538619 4.539816 23 O 4.899663 3.549701 4.512168 2.504802 2.935754 11 12 13 14 15 11 H 0.000000 12 H 4.889410 0.000000 13 C 2.204061 3.474866 0.000000 14 H 2.588129 3.962059 1.123572 0.000000 15 H 2.515383 4.309945 1.124076 1.784272 0.000000 16 C 3.515449 2.204843 1.525832 2.155192 2.182367 17 H 4.303280 2.489987 2.177659 2.281697 2.759262 18 H 4.051572 2.646422 2.175096 2.994431 2.318405 19 C 4.354180 3.221131 3.268285 2.753384 4.307564 20 C 2.941074 4.653933 3.089285 2.486017 3.992800 21 O 3.974654 4.429194 3.308734 2.457254 4.219348 22 O 5.463850 3.479814 4.067944 3.514753 5.006754 23 O 3.087054 5.818784 3.737403 3.053510 4.413641 16 17 18 19 20 16 C 0.000000 17 H 1.121023 0.000000 18 H 1.127757 1.803133 0.000000 19 C 3.090808 2.782484 4.198077 0.000000 20 C 3.881463 4.040300 4.937200 2.284532 0.000000 21 O 3.727205 3.484129 4.830279 1.409480 1.415246 22 O 3.577537 2.917397 4.575625 1.220639 3.410429 23 O 4.811585 4.984483 5.793750 3.411249 1.220609 21 22 23 21 O 0.000000 22 O 2.232265 0.000000 23 O 2.239344 4.440746 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330395 0.205543 -0.889446 2 6 0 1.622352 1.195933 -0.219097 3 6 0 1.178892 -1.376892 0.474230 4 6 0 2.148662 -1.114582 -0.483525 5 1 0 2.886291 0.431227 -1.811421 6 1 0 2.612150 -1.938421 -1.047668 7 6 0 -0.258293 0.644418 -1.076671 8 1 0 0.065899 1.224083 -1.947248 9 6 0 -0.372717 -0.765821 -1.014692 10 1 0 -0.021537 -1.467021 -1.774748 11 1 0 0.892039 -2.419144 0.694716 12 1 0 1.673191 2.233841 -0.588195 13 6 0 0.884501 -0.388312 1.551191 14 1 0 -0.218606 -0.337517 1.758533 15 1 0 1.347090 -0.741516 2.512859 16 6 0 1.366736 1.022934 1.228704 17 1 0 0.636688 1.773816 1.628577 18 1 0 2.344655 1.210485 1.758170 19 6 0 -1.354393 1.195131 -0.226940 20 6 0 -1.571475 -1.078779 -0.190969 21 8 0 -2.127229 0.132975 0.284121 22 8 0 -1.748457 2.319240 0.039614 23 8 0 -2.132541 -2.103124 0.163727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239331 0.8510818 0.6576505 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 468.3990461527 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) = -0.449351682545E-01 A.U. after 16 cycles Convg = 0.2632D-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 -0.005533164 -0.003655890 -0.004323166 2 6 -0.002522665 -0.011976104 -0.000424255 3 6 -0.000770865 0.002661904 0.006326748 4 6 0.000289577 0.006465309 -0.005600875 5 1 -0.000976986 -0.000243368 0.000984267 6 1 -0.000386824 -0.000153362 0.000409502 7 6 0.002480232 0.008198964 -0.004528711 8 1 -0.000346197 0.000773665 -0.000702653 9 6 0.005648740 -0.006323463 0.002803431 10 1 -0.001339749 0.000734256 0.002237898 11 1 0.003141470 -0.000968245 -0.001715398 12 1 0.002485767 -0.000539197 0.000372603 13 6 0.003718712 -0.002861479 0.001035604 14 1 0.001758237 0.003127844 -0.001798997 15 1 -0.002793880 -0.000245125 -0.001358215 16 6 0.000074557 0.008157444 0.005920454 17 1 0.001101049 -0.000792516 -0.002496920 18 1 0.000829386 -0.000160755 0.000758054 19 6 0.002071335 0.000022403 -0.002723871 20 6 -0.003786594 -0.003220329 0.005469188 21 8 -0.003146165 0.002248267 -0.001596255 22 8 -0.002181902 0.000800143 0.001955571 23 8 0.000185928 -0.002050365 -0.001004004 ------------------------------------------------------------------- Cartesian Forces: Max 0.011976104 RMS 0.003397903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007263190 RMS 0.001822508 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 --- -0.08722 -0.00120 0.00203 0.00731 0.00867 Eigenvalues --- 0.01049 0.01334 0.01362 0.01818 0.01895 Eigenvalues --- 0.02017 0.02274 0.02496 0.02849 0.03037 Eigenvalues --- 0.03111 0.03215 0.03338 0.03594 0.03743 Eigenvalues --- 0.03876 0.03893 0.04270 0.04580 0.05022 Eigenvalues --- 0.05859 0.06046 0.06614 0.06711 0.07431 Eigenvalues --- 0.08555 0.10437 0.10885 0.10976 0.11149 Eigenvalues --- 0.12298 0.13535 0.15099 0.16352 0.19375 Eigenvalues --- 0.24748 0.24979 0.25696 0.29227 0.30827 Eigenvalues --- 0.31882 0.33117 0.35168 0.38537 0.39659 Eigenvalues --- 0.39729 0.40361 0.40478 0.40649 0.40772 Eigenvalues --- 0.42180 0.43491 0.44092 0.46164 0.50966 Eigenvalues --- 0.84907 0.96541 0.97404 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D58 1 0.62695 0.58171 -0.14426 0.12129 -0.11863 D6 D46 D33 D60 R1 1 -0.11470 -0.10648 0.10184 0.10147 -0.09886 RFO step: Lambda0=5.249962704D-05 Lambda=-5.15827143D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12525569 RMS(Int)= 0.00558800 Iteration 2 RMS(Cart)= 0.00735601 RMS(Int)= 0.00168610 Iteration 3 RMS(Cart)= 0.00001782 RMS(Int)= 0.00168605 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00168605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62636 0.00653 0.00000 0.00623 0.00622 2.63258 R2 2.63244 0.00726 0.00000 0.00327 0.00439 2.63684 R3 2.07869 -0.00017 0.00000 -0.00126 -0.00126 2.07743 R4 4.04261 0.00241 0.00000 -0.01056 -0.01073 4.03188 R5 2.08391 0.00067 0.00000 -0.00019 -0.00019 2.08371 R6 2.79743 0.00652 0.00000 0.01623 0.01672 2.81415 R7 2.62295 0.00502 0.00000 0.00932 0.01037 2.63332 R8 4.22462 -0.00254 0.00000 -0.06040 -0.06077 4.16385 R9 2.08486 -0.00057 0.00000 -0.00131 -0.00131 2.08356 R10 2.81804 -0.00171 0.00000 0.00018 -0.00061 2.81743 R11 2.08024 -0.00014 0.00000 -0.00207 -0.00207 2.07816 R12 2.06924 0.00000 0.00000 -0.00219 -0.00219 2.06705 R13 2.67629 -0.00612 0.00000 -0.00304 -0.00408 2.67221 R14 2.81991 -0.00139 0.00000 -0.00272 -0.00298 2.81693 R15 2.06378 -0.00086 0.00000 0.00052 0.00052 2.06430 R16 2.81149 -0.00352 0.00000 -0.00199 -0.00196 2.80954 R17 2.12324 0.00185 0.00000 0.00001 0.00001 2.12325 R18 2.12420 0.00002 0.00000 0.00189 0.00189 2.12608 R19 2.88340 -0.00075 0.00000 0.01482 0.01452 2.89792 R20 2.11843 0.00011 0.00000 0.00206 0.00206 2.12049 R21 2.13115 -0.00025 0.00000 -0.00209 -0.00209 2.12906 R22 2.66353 -0.00200 0.00000 -0.00252 -0.00230 2.66123 R23 2.30667 -0.00092 0.00000 -0.00031 -0.00031 2.30636 R24 2.67443 -0.00453 0.00000 -0.00605 -0.00565 2.66878 R25 2.30662 -0.00196 0.00000 -0.00033 -0.00033 2.30629 A1 2.05817 -0.00195 0.00000 0.00276 0.00092 2.05909 A2 2.11242 0.00077 0.00000 -0.00228 -0.00137 2.11104 A3 2.09971 0.00102 0.00000 0.00084 0.00154 2.10125 A4 1.64165 0.00178 0.00000 -0.01548 -0.01701 1.62465 A5 2.07805 0.00022 0.00000 0.02230 0.02259 2.10064 A6 2.06738 -0.00035 0.00000 0.00637 0.00619 2.07356 A7 1.72035 0.00130 0.00000 -0.02399 -0.02119 1.69916 A8 1.78251 -0.00503 0.00000 0.00257 0.00073 1.78324 A9 2.03231 0.00105 0.00000 -0.01026 -0.01081 2.02150 A10 1.54449 0.00192 0.00000 0.04542 0.04391 1.58840 A11 2.09220 -0.00046 0.00000 0.00030 0.00107 2.09326 A12 2.10711 0.00178 0.00000 -0.00661 -0.00694 2.10018 A13 1.78326 0.00002 0.00000 -0.04419 -0.04151 1.74175 A14 1.73429 -0.00380 0.00000 -0.00876 -0.01069 1.72360 A15 2.01596 -0.00055 0.00000 0.00850 0.00838 2.02434 A16 2.06157 -0.00047 0.00000 0.00710 0.00592 2.06750 A17 2.10013 -0.00002 0.00000 -0.00188 -0.00172 2.09841 A18 2.10176 0.00062 0.00000 -0.00019 0.00028 2.10203 A19 1.49268 0.00084 0.00000 0.03615 0.04073 1.53341 A20 1.88620 0.00064 0.00000 0.01180 0.00408 1.89028 A21 1.89898 -0.00284 0.00000 -0.09935 -0.09725 1.80173 A22 2.19673 0.00029 0.00000 -0.00718 -0.00838 2.18835 A23 2.06557 0.00039 0.00000 0.02900 0.02885 2.09442 A24 1.85795 0.00002 0.00000 0.00437 0.00518 1.86313 A25 1.81858 0.00275 0.00000 0.04498 0.03755 1.85613 A26 1.63567 -0.00070 0.00000 -0.05060 -0.04866 1.58702 A27 1.70417 -0.00372 0.00000 0.02865 0.03277 1.73694 A28 2.19310 -0.00052 0.00000 -0.00502 -0.00367 2.18943 A29 1.87422 0.00038 0.00000 -0.00369 -0.00417 1.87005 A30 2.10523 0.00088 0.00000 0.00114 0.00072 2.10595 A31 1.93591 -0.00328 0.00000 -0.00598 -0.00522 1.93069 A32 1.90530 -0.00065 0.00000 -0.01987 -0.01884 1.88646 A33 1.98025 0.00149 0.00000 0.00209 -0.00131 1.97895 A34 1.83419 0.00121 0.00000 0.01003 0.00948 1.84367 A35 1.88334 0.00192 0.00000 0.02269 0.02292 1.90626 A36 1.91917 -0.00071 0.00000 -0.00805 -0.00638 1.91280 A37 1.94913 0.00083 0.00000 0.02255 0.01972 1.96885 A38 1.96388 -0.00195 0.00000 -0.02430 -0.02325 1.94063 A39 1.86502 0.00047 0.00000 -0.00166 -0.00115 1.86387 A40 1.91591 0.00052 0.00000 0.00583 0.00590 1.92181 A41 1.90567 -0.00027 0.00000 -0.00289 -0.00111 1.90455 A42 1.86069 0.00041 0.00000 -0.00048 -0.00102 1.85967 A43 1.90828 -0.00051 0.00000 -0.00277 -0.00364 1.90464 A44 2.34809 0.00017 0.00000 0.00163 0.00153 2.34962 A45 2.02394 0.00047 0.00000 0.00452 0.00451 2.02845 A46 1.89881 0.00090 0.00000 0.00292 0.00272 1.90153 A47 2.35715 -0.00012 0.00000 -0.00164 -0.00162 2.35553 A48 2.02694 -0.00077 0.00000 -0.00084 -0.00083 2.02610 A49 1.88409 -0.00078 0.00000 0.00103 0.00115 1.88524 D1 -1.25307 0.00387 0.00000 0.01042 0.01369 -1.23937 D2 -3.03578 0.00127 0.00000 0.04300 0.04448 -2.99130 D3 0.59951 -0.00101 0.00000 0.00582 0.00595 0.60546 D4 1.71718 0.00295 0.00000 0.01917 0.02115 1.73832 D5 -0.06554 0.00036 0.00000 0.05175 0.05194 -0.01361 D6 -2.71344 -0.00193 0.00000 0.01457 0.01341 -2.70003 D7 0.10712 -0.00180 0.00000 -0.04928 -0.04932 0.05781 D8 3.03757 -0.00106 0.00000 -0.02268 -0.02402 3.01355 D9 -2.86442 -0.00087 0.00000 -0.05765 -0.05643 -2.92085 D10 0.06603 -0.00012 0.00000 -0.03104 -0.03113 0.03490 D11 -1.41781 0.00028 0.00000 0.16294 0.16144 -1.25636 D12 0.78726 0.00097 0.00000 0.16956 0.16812 0.95538 D13 2.79793 -0.00015 0.00000 0.12920 0.12846 2.92638 D14 0.68028 0.00111 0.00000 0.17839 0.17784 0.85812 D15 2.88535 0.00180 0.00000 0.18501 0.18451 3.06986 D16 -1.38717 0.00067 0.00000 0.14466 0.14485 -1.24232 D17 2.76661 0.00117 0.00000 0.16025 0.15971 2.92632 D18 -1.31150 0.00186 0.00000 0.16687 0.16639 -1.14511 D19 0.69916 0.00074 0.00000 0.12652 0.12673 0.82589 D20 -0.79508 0.00089 0.00000 0.09064 0.09020 -0.70488 D21 -2.95897 0.00105 0.00000 0.08404 0.08518 -2.87378 D22 1.28778 0.00133 0.00000 0.09896 0.09954 1.38732 D23 0.97588 -0.00011 0.00000 0.07593 0.07250 1.04838 D24 -1.18801 0.00005 0.00000 0.06934 0.06748 -1.12052 D25 3.05874 0.00032 0.00000 0.08425 0.08184 3.14058 D26 2.82745 -0.00111 0.00000 0.04545 0.04426 2.87172 D27 0.66357 -0.00096 0.00000 0.03886 0.03925 0.70282 D28 -1.37287 -0.00068 0.00000 0.05377 0.05360 -1.31926 D29 1.16237 -0.00145 0.00000 0.00533 0.00162 1.16399 D30 -1.76788 -0.00212 0.00000 -0.02109 -0.02348 -1.79136 D31 2.96335 -0.00036 0.00000 -0.01930 -0.02059 2.94276 D32 0.03310 -0.00102 0.00000 -0.04572 -0.04569 -0.01259 D33 -0.58310 0.00168 0.00000 -0.01114 -0.01149 -0.59459 D34 2.76984 0.00102 0.00000 -0.03756 -0.03659 2.73325 D35 -1.29020 -0.00003 0.00000 0.17118 0.17174 -1.11845 D36 0.94804 -0.00007 0.00000 0.15961 0.15936 1.10739 D37 3.07005 0.00010 0.00000 0.15533 0.15486 -3.05828 D38 2.89391 -0.00001 0.00000 0.16445 0.16540 3.05931 D39 -1.15104 -0.00005 0.00000 0.15288 0.15302 -0.99803 D40 0.97097 0.00013 0.00000 0.14860 0.14852 1.11949 D41 0.82012 0.00185 0.00000 0.17188 0.17177 0.99189 D42 3.05835 0.00182 0.00000 0.16032 0.15938 -3.06545 D43 -1.10282 0.00199 0.00000 0.15604 0.15489 -0.94794 D44 2.45756 0.00060 0.00000 0.13263 0.13120 2.58876 D45 -1.81260 -0.00017 0.00000 0.12972 0.12882 -1.68378 D46 0.33436 -0.00053 0.00000 0.10599 0.10609 0.44044 D47 0.81966 0.00027 0.00000 0.08564 0.08733 0.90699 D48 2.83268 -0.00051 0.00000 0.08273 0.08496 2.91764 D49 -1.30354 -0.00087 0.00000 0.05900 0.06222 -1.24132 D50 -1.07213 0.00255 0.00000 0.13883 0.13851 -0.93362 D51 0.94089 0.00177 0.00000 0.13591 0.13613 1.07703 D52 3.08786 0.00141 0.00000 0.11219 0.11340 -3.08193 D53 0.29153 -0.00020 0.00000 -0.18819 -0.19079 0.10075 D54 -1.54621 -0.00129 0.00000 -0.15601 -0.15546 -1.70168 D55 2.08717 -0.00312 0.00000 -0.14088 -0.14133 1.94584 D56 1.99733 0.00152 0.00000 -0.13493 -0.13802 1.85931 D57 0.15959 0.00044 0.00000 -0.10275 -0.10269 0.05689 D58 -2.49022 -0.00140 0.00000 -0.08762 -0.08856 -2.57878 D59 -1.74590 0.00278 0.00000 -0.08078 -0.08314 -1.82903 D60 2.69954 0.00169 0.00000 -0.04860 -0.04781 2.65173 D61 0.04973 -0.00015 0.00000 -0.03347 -0.03368 0.01606 D62 -2.06569 0.00087 0.00000 0.06287 0.06701 -1.99868 D63 1.16364 -0.00115 0.00000 0.01140 0.01474 1.17838 D64 2.55654 0.00133 0.00000 0.06499 0.06562 2.62216 D65 -0.49732 -0.00069 0.00000 0.01352 0.01335 -0.48397 D66 -0.03680 0.00022 0.00000 0.02955 0.02885 -0.00795 D67 -3.09067 -0.00180 0.00000 -0.02192 -0.02342 -3.11408 D68 1.82964 0.00165 0.00000 0.08509 0.08001 1.90965 D69 -1.28406 0.00105 0.00000 0.06408 0.05990 -1.22416 D70 -0.04722 -0.00002 0.00000 0.02699 0.02805 -0.01916 D71 3.12226 -0.00061 0.00000 0.00599 0.00795 3.13021 D72 -2.72668 -0.00128 0.00000 0.04319 0.04277 -2.68392 D73 0.44280 -0.00188 0.00000 0.02219 0.02266 0.46545 D74 0.31703 -0.00015 0.00000 -0.13569 -0.13603 0.18099 D75 2.50767 -0.00169 0.00000 -0.14651 -0.14747 2.36019 D76 -1.74162 -0.00106 0.00000 -0.14544 -0.14599 -1.88761 D77 -1.83528 0.00164 0.00000 -0.14604 -0.14543 -1.98071 D78 0.35536 0.00010 0.00000 -0.15687 -0.15687 0.19849 D79 2.38925 0.00073 0.00000 -0.15579 -0.15539 2.23387 D80 2.45634 -0.00046 0.00000 -0.16605 -0.16591 2.29043 D81 -1.63621 -0.00201 0.00000 -0.17688 -0.17735 -1.81356 D82 0.39769 -0.00137 0.00000 -0.17581 -0.17587 0.22182 D83 0.00736 -0.00022 0.00000 -0.01285 -0.01141 -0.00406 D84 3.07943 0.00138 0.00000 0.02786 0.02997 3.10940 D85 0.02380 0.00011 0.00000 -0.00813 -0.00969 0.01411 D86 -3.13973 0.00059 0.00000 0.00836 0.00612 -3.13361 Item Value Threshold Converged? Maximum Force 0.007263 0.000450 NO RMS Force 0.001823 0.000300 NO Maximum Displacement 0.551896 0.001800 NO RMS Displacement 0.125092 0.001200 NO Predicted change in Energy=-4.466502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311974 -0.676491 -0.687846 2 6 0 -1.404313 -1.359843 0.118326 3 6 0 -1.401440 1.352656 0.204040 4 6 0 -2.332656 0.716791 -0.614698 5 1 0 -2.881557 -1.200976 -1.468242 6 1 0 -2.945777 1.299108 -1.317809 7 6 0 0.275561 -0.715523 -1.028424 8 1 0 -0.055391 -1.395145 -1.819032 9 6 0 0.250023 0.696568 -1.098745 10 1 0 -0.149252 1.282346 -1.929853 11 1 0 -1.268016 2.445258 0.140173 12 1 0 -1.253659 -2.444830 -0.007973 13 6 0 -0.955622 0.713296 1.474985 14 1 0 0.109084 0.989237 1.704512 15 1 0 -1.568049 1.142573 2.315488 16 6 0 -1.091006 -0.814214 1.468067 17 1 0 -0.164732 -1.285582 1.891108 18 1 0 -1.940775 -1.112499 2.145014 19 6 0 1.436588 -1.081878 -0.168273 20 6 0 1.403211 1.195906 -0.304250 21 8 0 2.089011 0.093458 0.251409 22 8 0 1.931234 -2.134589 0.201426 23 8 0 1.854841 2.298172 -0.038722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393101 0.000000 3 C 2.396240 2.713854 0.000000 4 C 1.395354 2.389885 1.393491 0.000000 5 H 1.099331 2.173634 3.392390 2.169715 0.000000 6 H 2.168305 3.392435 2.168840 1.099716 2.505429 7 C 2.610145 2.133580 2.934053 3.004245 3.224360 8 H 2.624540 2.360973 3.668116 3.331160 2.854464 9 C 2.935635 2.906358 2.203414 2.627725 3.680217 10 H 3.171275 3.570907 2.475160 2.610888 3.720949 11 H 3.394227 3.807605 1.102571 2.165845 4.299481 12 H 2.170087 1.102653 3.806269 3.395319 2.515871 13 C 2.906722 2.517887 1.490917 2.502600 4.004528 14 H 3.789399 3.213182 2.159901 3.378617 4.879276 15 H 3.589211 3.334129 2.128405 3.058088 4.640489 16 C 2.481469 1.489186 2.527737 2.867678 3.460862 17 H 3.410666 2.164448 3.366890 3.871493 4.321288 18 H 2.890154 2.111027 3.183590 3.334049 3.734772 19 C 3.806049 2.868819 3.757656 4.200203 4.511151 20 C 4.177991 3.820029 2.854645 3.779237 5.045707 21 O 4.565489 3.785909 3.710940 4.548606 5.416577 22 O 4.574021 3.425348 4.823650 5.193956 5.179032 23 O 5.160652 4.901819 3.399457 4.513053 6.059788 6 7 8 9 10 6 H 0.000000 7 C 3.810446 0.000000 8 H 3.983033 1.093836 0.000000 9 C 3.259476 1.414071 2.233239 0.000000 10 H 2.862766 2.232604 2.681427 1.092381 0.000000 11 H 2.500850 3.706587 4.478576 2.626267 2.624691 12 H 4.312308 2.523953 2.411974 3.649551 4.336493 13 C 3.479020 3.134389 4.013289 2.842173 3.544992 14 H 4.308435 3.225347 4.257663 2.822015 3.655306 15 H 3.888892 4.246548 5.081575 3.893751 4.478330 16 C 3.958207 2.847756 3.494996 3.266396 4.102234 17 H 4.971115 3.007074 3.713368 3.611117 4.603720 18 H 4.337859 3.891072 4.398661 4.312110 5.054639 19 C 5.118168 1.490657 2.247031 2.331649 3.347777 20 C 4.466727 2.334434 3.337010 1.486743 2.249489 21 O 5.409725 2.362419 3.331835 2.359774 3.343827 22 O 6.154964 2.503504 2.928431 3.540108 4.532794 23 O 5.067556 3.543443 4.523172 2.502843 2.936779 11 12 13 14 15 11 H 0.000000 12 H 4.892353 0.000000 13 C 2.208847 3.501678 0.000000 14 H 2.542353 4.072160 1.123577 0.000000 15 H 2.553235 4.285647 1.125074 1.791529 0.000000 16 C 3.524031 2.205461 1.533513 2.179119 2.185110 17 H 4.266402 2.477121 2.189562 2.298825 2.836429 18 H 4.138796 2.623469 2.180136 2.968713 2.292015 19 C 4.455414 3.020060 3.412567 3.091781 4.488328 20 C 2.982255 4.516824 2.993774 2.398458 3.961598 21 O 4.100362 4.205190 3.339331 2.614200 4.328412 22 O 5.586945 3.206812 4.250452 3.916349 5.239659 23 O 3.131433 5.670960 3.563965 2.792820 4.312063 16 17 18 19 20 16 C 0.000000 17 H 1.122112 0.000000 18 H 1.126649 1.802430 0.000000 19 C 3.022910 2.616634 4.093753 0.000000 20 C 3.660985 3.665492 4.744456 2.282084 0.000000 21 O 3.523724 3.109618 4.612943 1.408262 1.412257 22 O 3.532946 2.822926 4.451365 1.220472 3.409797 23 O 4.542617 4.543811 5.550502 3.408292 1.220436 21 22 23 21 O 0.000000 22 O 2.234186 0.000000 23 O 2.236018 4.439919 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.310529 0.536682 -0.775415 2 6 0 1.452616 1.312405 0.001096 3 6 0 1.316465 -1.386394 0.252001 4 6 0 2.263246 -0.848936 -0.617805 5 1 0 2.891338 0.983747 -1.594757 6 1 0 2.833909 -1.502806 -1.293210 7 6 0 -0.277578 0.686317 -1.078999 8 1 0 0.072461 1.299524 -1.914419 9 6 0 -0.323530 -0.726922 -1.063502 10 1 0 0.031111 -1.381095 -1.863243 11 1 0 1.127770 -2.472687 0.256845 12 1 0 1.353828 2.394077 -0.188826 13 6 0 0.925928 -0.650004 1.488142 14 1 0 -0.146874 -0.857307 1.749959 15 1 0 1.531290 -1.058475 2.343992 16 6 0 1.136923 0.865494 1.386117 17 1 0 0.242988 1.407801 1.793451 18 1 0 2.012515 1.160465 2.030841 19 6 0 -1.403288 1.162117 -0.225505 20 6 0 -1.485623 -1.118480 -0.222892 21 8 0 -2.105665 0.048732 0.274740 22 8 0 -1.838263 2.258873 0.086704 23 8 0 -1.986630 -2.178469 0.116047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2185359 0.8664565 0.6667769 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 469.3348841587 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) = -0.489812273670E-01 A.U. after 16 cycles Convg = 0.4663D-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 -0.004245307 0.001808376 -0.001114599 2 6 0.002932737 -0.003822837 0.002666343 3 6 0.001619876 -0.002015822 0.001309637 4 6 0.000280995 0.000793667 -0.002419698 5 1 -0.000493582 -0.000171942 0.000311768 6 1 -0.000200923 0.000130937 -0.000106776 7 6 -0.000289952 0.002231796 -0.000160489 8 1 0.001303112 -0.000032991 -0.000838000 9 6 0.000077764 -0.001002545 0.001453605 10 1 -0.000442902 0.000603607 0.001182348 11 1 0.001679754 -0.000622959 -0.000330891 12 1 0.000138579 -0.000171171 0.000033757 13 6 0.000461889 -0.006710368 -0.000274564 14 1 0.000375400 0.000921827 -0.000695574 15 1 -0.001238702 -0.001043916 -0.000661405 16 6 -0.000238098 0.008589052 0.000270497 17 1 0.000789767 0.000493218 -0.001786310 18 1 0.000642678 0.000452011 0.000444297 19 6 -0.000196512 0.000205591 -0.001248842 20 6 -0.001567726 -0.001459324 0.001079114 21 8 -0.000851019 0.001004527 0.000144342 22 8 -0.000764168 0.000364097 0.000958804 23 8 0.000226337 -0.000544828 -0.000217361 ------------------------------------------------------------------- Cartesian Forces: Max 0.008589052 RMS 0.001801830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007569114 RMS 0.001058091 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 9 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08692 -0.00019 0.00187 0.00583 0.00892 Eigenvalues --- 0.01009 0.01185 0.01353 0.01823 0.01894 Eigenvalues --- 0.02030 0.02269 0.02575 0.02861 0.02997 Eigenvalues --- 0.03102 0.03215 0.03461 0.03568 0.03749 Eigenvalues --- 0.03883 0.03898 0.04308 0.04488 0.05011 Eigenvalues --- 0.05931 0.06029 0.06639 0.06746 0.07489 Eigenvalues --- 0.08625 0.10525 0.11002 0.11048 0.11423 Eigenvalues --- 0.12309 0.13538 0.15101 0.16386 0.19972 Eigenvalues --- 0.24732 0.25100 0.26478 0.29295 0.30853 Eigenvalues --- 0.32177 0.33181 0.35870 0.38572 0.39663 Eigenvalues --- 0.39730 0.40366 0.40481 0.40663 0.40771 Eigenvalues --- 0.42184 0.43557 0.44354 0.46190 0.51092 Eigenvalues --- 0.85205 0.96542 0.97415 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D34 D58 1 0.60433 0.60096 -0.14472 0.11883 -0.11648 D6 D60 D46 D33 D64 1 -0.11438 0.11229 -0.10909 0.10488 0.10386 RFO step: Lambda0=3.040681176D-05 Lambda=-2.86369824D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08005110 RMS(Int)= 0.00859171 Iteration 2 RMS(Cart)= 0.00775130 RMS(Int)= 0.00102727 Iteration 3 RMS(Cart)= 0.00009278 RMS(Int)= 0.00102328 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00102328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63258 0.00420 0.00000 0.01227 0.01188 2.64446 R2 2.63684 0.00013 0.00000 -0.00513 -0.00538 2.63146 R3 2.07743 0.00012 0.00000 0.00126 0.00126 2.07869 R4 4.03188 -0.00015 0.00000 0.10103 0.10037 4.13225 R5 2.08371 0.00018 0.00000 0.00173 0.00173 2.08544 R6 2.81415 0.00002 0.00000 -0.00687 -0.00699 2.80716 R7 2.63332 0.00137 0.00000 -0.00782 -0.00766 2.62566 R8 4.16385 -0.00343 0.00000 -0.06789 -0.06707 4.09678 R9 2.08356 -0.00039 0.00000 -0.00100 -0.00100 2.08256 R10 2.81743 -0.00176 0.00000 -0.00361 -0.00354 2.81389 R11 2.07816 0.00025 0.00000 0.00052 0.00052 2.07868 R12 2.06705 0.00023 0.00000 0.00069 0.00069 2.06774 R13 2.67221 -0.00206 0.00000 -0.02022 -0.01949 2.65272 R14 2.81693 -0.00101 0.00000 -0.00021 -0.00008 2.81685 R15 2.06430 -0.00041 0.00000 -0.00331 -0.00331 2.06099 R16 2.80954 -0.00119 0.00000 -0.00742 -0.00733 2.80220 R17 2.12325 0.00044 0.00000 0.00141 0.00141 2.12466 R18 2.12608 -0.00022 0.00000 0.00398 0.00398 2.13006 R19 2.89792 -0.00757 0.00000 -0.00814 -0.00821 2.88971 R20 2.12049 -0.00023 0.00000 0.00495 0.00495 2.12544 R21 2.12906 -0.00034 0.00000 -0.00190 -0.00190 2.12716 R22 2.66123 -0.00056 0.00000 0.00540 0.00510 2.66633 R23 2.30636 -0.00033 0.00000 -0.00110 -0.00110 2.30526 R24 2.66878 -0.00155 0.00000 -0.00104 -0.00136 2.66742 R25 2.30629 -0.00046 0.00000 0.00003 0.00003 2.30632 A1 2.05909 -0.00133 0.00000 0.01819 0.01573 2.07482 A2 2.11104 0.00056 0.00000 -0.01691 -0.01603 2.09501 A3 2.10125 0.00070 0.00000 -0.00754 -0.00674 2.09450 A4 1.62465 0.00164 0.00000 0.04240 0.04246 1.66710 A5 2.10064 -0.00004 0.00000 -0.01352 -0.01418 2.08646 A6 2.07356 -0.00046 0.00000 0.00875 0.00787 2.08144 A7 1.69916 0.00053 0.00000 0.02416 0.02527 1.72443 A8 1.78324 -0.00275 0.00000 -0.09466 -0.09543 1.68781 A9 2.02150 0.00072 0.00000 0.01588 0.01718 2.03867 A10 1.58840 0.00199 0.00000 0.02259 0.02373 1.61212 A11 2.09326 -0.00029 0.00000 0.03109 0.03140 2.12466 A12 2.10018 0.00070 0.00000 -0.01144 -0.01309 2.08709 A13 1.74175 -0.00052 0.00000 -0.06865 -0.06834 1.67340 A14 1.72360 -0.00204 0.00000 0.02610 0.02457 1.74817 A15 2.02434 -0.00021 0.00000 -0.01198 -0.01066 2.01368 A16 2.06750 -0.00077 0.00000 -0.01048 -0.01217 2.05533 A17 2.09841 0.00038 0.00000 0.00526 0.00613 2.10454 A18 2.10203 0.00049 0.00000 0.00676 0.00754 2.10957 A19 1.53341 0.00125 0.00000 0.04188 0.04260 1.57601 A20 1.89028 -0.00031 0.00000 -0.01825 -0.01969 1.87059 A21 1.80173 -0.00154 0.00000 -0.02435 -0.02419 1.77754 A22 2.18835 0.00021 0.00000 0.00379 0.00436 2.19271 A23 2.09442 -0.00015 0.00000 -0.00662 -0.00674 2.08768 A24 1.86313 0.00015 0.00000 0.00042 0.00009 1.86322 A25 1.85613 0.00059 0.00000 0.02155 0.02094 1.87707 A26 1.58702 -0.00002 0.00000 -0.03793 -0.03753 1.54949 A27 1.73694 -0.00138 0.00000 -0.04915 -0.04862 1.68832 A28 2.18943 0.00035 0.00000 0.01328 0.01355 2.20298 A29 1.87005 -0.00009 0.00000 0.00671 0.00624 1.87629 A30 2.10595 0.00010 0.00000 0.01354 0.01129 2.11725 A31 1.93069 -0.00147 0.00000 -0.01065 -0.00955 1.92115 A32 1.88646 0.00005 0.00000 -0.01824 -0.01615 1.87031 A33 1.97895 0.00120 0.00000 0.01859 0.01288 1.99183 A34 1.84367 0.00072 0.00000 0.01704 0.01622 1.85990 A35 1.90626 0.00044 0.00000 0.01443 0.01634 1.92260 A36 1.91280 -0.00098 0.00000 -0.02193 -0.02035 1.89245 A37 1.96885 0.00117 0.00000 0.00769 0.00160 1.97045 A38 1.94063 -0.00106 0.00000 -0.01442 -0.01221 1.92842 A39 1.86387 0.00032 0.00000 0.02017 0.02124 1.88512 A40 1.92181 -0.00023 0.00000 -0.01959 -0.01835 1.90346 A41 1.90455 -0.00080 0.00000 0.01038 0.01230 1.91686 A42 1.85967 0.00058 0.00000 -0.00291 -0.00363 1.85603 A43 1.90464 -0.00001 0.00000 -0.00230 -0.00217 1.90248 A44 2.34962 0.00017 0.00000 0.00417 0.00410 2.35372 A45 2.02845 -0.00013 0.00000 -0.00181 -0.00187 2.02658 A46 1.90153 0.00048 0.00000 -0.00150 -0.00148 1.90005 A47 2.35553 0.00008 0.00000 0.00312 0.00306 2.35860 A48 2.02610 -0.00057 0.00000 -0.00153 -0.00158 2.02452 A49 1.88524 -0.00053 0.00000 -0.00405 -0.00445 1.88078 D1 -1.23937 0.00184 0.00000 0.10249 0.10297 -1.13641 D2 -2.99130 0.00024 0.00000 0.05075 0.05050 -2.94080 D3 0.60546 -0.00048 0.00000 0.01934 0.01863 0.62409 D4 1.73832 0.00143 0.00000 0.05880 0.05952 1.79784 D5 -0.01361 -0.00018 0.00000 0.00706 0.00705 -0.00656 D6 -2.70003 -0.00090 0.00000 -0.02435 -0.02482 -2.72486 D7 0.05781 -0.00106 0.00000 -0.09043 -0.09022 -0.03241 D8 3.01355 -0.00041 0.00000 -0.08041 -0.08020 2.93335 D9 -2.92085 -0.00063 0.00000 -0.04606 -0.04587 -2.96672 D10 0.03490 0.00001 0.00000 -0.03604 -0.03585 -0.00095 D11 -1.25636 -0.00026 0.00000 -0.07101 -0.07215 -1.32852 D12 0.95538 0.00039 0.00000 -0.05448 -0.05526 0.90012 D13 2.92638 -0.00028 0.00000 -0.07238 -0.07309 2.85330 D14 0.85812 0.00007 0.00000 -0.07359 -0.07334 0.78478 D15 3.06986 0.00072 0.00000 -0.05706 -0.05645 3.01342 D16 -1.24232 0.00005 0.00000 -0.07497 -0.07427 -1.31659 D17 2.92632 0.00028 0.00000 -0.07418 -0.07270 2.85362 D18 -1.14511 0.00092 0.00000 -0.05765 -0.05581 -1.20092 D19 0.82589 0.00026 0.00000 -0.07555 -0.07363 0.75225 D20 -0.70488 0.00033 0.00000 0.13812 0.13792 -0.56696 D21 -2.87378 0.00058 0.00000 0.16937 0.17001 -2.70377 D22 1.38732 0.00025 0.00000 0.16875 0.16864 1.55596 D23 1.04838 0.00048 0.00000 0.13449 0.13322 1.18160 D24 -1.12052 0.00072 0.00000 0.16573 0.16531 -0.95521 D25 3.14058 0.00040 0.00000 0.16512 0.16394 -2.97866 D26 2.87172 -0.00018 0.00000 0.11555 0.11485 2.98657 D27 0.70282 0.00007 0.00000 0.14679 0.14694 0.84976 D28 -1.31926 -0.00026 0.00000 0.14618 0.14557 -1.17369 D29 1.16399 -0.00007 0.00000 0.05641 0.05578 1.21977 D30 -1.79136 -0.00070 0.00000 0.04654 0.04590 -1.74546 D31 2.94276 0.00047 0.00000 -0.00566 -0.00556 2.93720 D32 -0.01259 -0.00017 0.00000 -0.01553 -0.01544 -0.02803 D33 -0.59459 0.00102 0.00000 0.01393 0.01504 -0.57955 D34 2.73325 0.00039 0.00000 0.00406 0.00516 2.73841 D35 -1.11845 -0.00052 0.00000 -0.02584 -0.02655 -1.14500 D36 1.10739 -0.00001 0.00000 -0.02083 -0.02156 1.08584 D37 -3.05828 -0.00008 0.00000 -0.02077 -0.02041 -3.07868 D38 3.05931 -0.00059 0.00000 -0.05397 -0.05462 3.00469 D39 -0.99803 -0.00008 0.00000 -0.04896 -0.04963 -1.04765 D40 1.11949 -0.00014 0.00000 -0.04890 -0.04848 1.07101 D41 0.99189 0.00034 0.00000 -0.03025 -0.03164 0.96025 D42 -3.06545 0.00085 0.00000 -0.02524 -0.02665 -3.09210 D43 -0.94794 0.00079 0.00000 -0.02518 -0.02550 -0.97344 D44 2.58876 0.00058 0.00000 0.16607 0.16521 2.75397 D45 -1.68378 0.00067 0.00000 0.17034 0.17042 -1.51336 D46 0.44044 0.00024 0.00000 0.14166 0.14153 0.58197 D47 0.90699 -0.00069 0.00000 0.12613 0.12559 1.03258 D48 2.91764 -0.00060 0.00000 0.13040 0.13080 3.04844 D49 -1.24132 -0.00102 0.00000 0.10172 0.10191 -1.13941 D50 -0.93362 0.00108 0.00000 0.19435 0.19385 -0.73977 D51 1.07703 0.00118 0.00000 0.19862 0.19906 1.27609 D52 -3.08193 0.00075 0.00000 0.16994 0.17017 -2.91177 D53 0.10075 -0.00037 0.00000 0.02501 0.02488 0.12563 D54 -1.70168 -0.00098 0.00000 0.05137 0.05115 -1.65053 D55 1.94584 -0.00171 0.00000 -0.01860 -0.01870 1.92714 D56 1.85931 0.00113 0.00000 0.06750 0.06743 1.92675 D57 0.05689 0.00052 0.00000 0.09386 0.09370 0.15059 D58 -2.57878 -0.00021 0.00000 0.02389 0.02385 -2.55493 D59 -1.82903 0.00147 0.00000 0.06080 0.06084 -1.76820 D60 2.65173 0.00085 0.00000 0.08716 0.08710 2.73883 D61 0.01606 0.00013 0.00000 0.01719 0.01726 0.03331 D62 -1.99868 0.00087 0.00000 0.04043 0.04148 -1.95720 D63 1.17838 0.00001 0.00000 0.03818 0.03901 1.21738 D64 2.62216 0.00035 0.00000 0.00713 0.00735 2.62950 D65 -0.48397 -0.00051 0.00000 0.00488 0.00487 -0.47910 D66 -0.00795 -0.00009 0.00000 0.00966 0.00948 0.00152 D67 -3.11408 -0.00095 0.00000 0.00741 0.00700 -3.10708 D68 1.90965 -0.00006 0.00000 -0.03246 -0.03303 1.87662 D69 -1.22416 0.00011 0.00000 -0.04742 -0.04778 -1.27195 D70 -0.01916 -0.00013 0.00000 -0.03858 -0.03855 -0.05771 D71 3.13021 0.00004 0.00000 -0.05355 -0.05330 3.07691 D72 -2.68392 -0.00091 0.00000 -0.10456 -0.10514 -2.78905 D73 0.46545 -0.00074 0.00000 -0.11952 -0.11989 0.34557 D74 0.18099 -0.00019 0.00000 -0.19468 -0.19544 -0.01445 D75 2.36019 -0.00089 0.00000 -0.22297 -0.22391 2.13628 D76 -1.88761 -0.00079 0.00000 -0.23163 -0.23174 -2.11935 D77 -1.98071 0.00055 0.00000 -0.20492 -0.20496 -2.18567 D78 0.19849 -0.00016 0.00000 -0.23321 -0.23343 -0.03494 D79 2.23387 -0.00006 0.00000 -0.24187 -0.24125 1.99262 D80 2.29043 -0.00002 0.00000 -0.22124 -0.22200 2.06842 D81 -1.81356 -0.00072 0.00000 -0.24953 -0.25047 -2.06403 D82 0.22182 -0.00062 0.00000 -0.25819 -0.25830 -0.03648 D83 -0.00406 0.00001 0.00000 -0.03382 -0.03346 -0.03752 D84 3.10940 0.00070 0.00000 -0.03190 -0.03137 3.07803 D85 0.01411 0.00007 0.00000 0.04446 0.04407 0.05818 D86 -3.13361 -0.00006 0.00000 0.05627 0.05567 -3.07794 Item Value Threshold Converged? Maximum Force 0.007569 0.000450 NO RMS Force 0.001058 0.000300 NO Maximum Displacement 0.423000 0.001800 NO RMS Displacement 0.083248 0.001200 NO Predicted change in Energy=-2.894610D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384277 -0.642382 -0.645843 2 6 0 -1.456255 -1.365345 0.112041 3 6 0 -1.363020 1.348259 0.170524 4 6 0 -2.325127 0.748809 -0.632939 5 1 0 -3.013246 -1.159401 -1.385493 6 1 0 -2.902717 1.340263 -1.358579 7 6 0 0.293470 -0.727880 -1.034141 8 1 0 0.022933 -1.415992 -1.840730 9 6 0 0.253465 0.673427 -1.106761 10 1 0 -0.172090 1.264807 -1.918329 11 1 0 -1.128772 2.422192 0.091174 12 1 0 -1.365741 -2.455474 -0.033879 13 6 0 -0.970894 0.702714 1.453787 14 1 0 0.048757 1.057027 1.768231 15 1 0 -1.692948 1.062172 2.241164 16 6 0 -1.011207 -0.825602 1.422489 17 1 0 0.006008 -1.225367 1.687981 18 1 0 -1.716933 -1.205201 2.213015 19 6 0 1.409104 -1.078583 -0.109856 20 6 0 1.363233 1.195095 -0.272999 21 8 0 2.012574 0.109642 0.353568 22 8 0 1.903008 -2.121418 0.285979 23 8 0 1.816010 2.302037 -0.029724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399388 0.000000 3 C 2.381611 2.715836 0.000000 4 C 1.392508 2.404076 1.389440 0.000000 5 H 1.099997 2.170079 3.381241 2.163587 0.000000 6 H 2.169713 3.402248 2.169997 1.099991 2.502251 7 C 2.707104 2.186695 2.916425 3.032924 3.353212 8 H 2.796585 2.450282 3.688780 3.414456 3.080822 9 C 2.983535 2.926639 2.167921 2.622847 3.756108 10 H 3.185964 3.562188 2.405948 2.560089 3.772647 11 H 3.392801 3.801726 1.102043 2.180783 4.308084 12 H 2.167767 1.103570 3.809222 3.398047 2.494180 13 C 2.866249 2.512514 1.489046 2.488071 3.962346 14 H 3.825624 3.297866 2.151883 3.390567 4.922844 15 H 3.423192 3.237596 2.116187 2.959444 4.453224 16 C 2.489354 1.485484 2.533153 2.903436 3.464728 17 H 3.391174 2.154389 3.286406 3.836434 4.308884 18 H 2.989177 2.123131 3.288949 3.505354 3.825151 19 C 3.855812 2.888209 3.694976 4.190162 4.603363 20 C 4.190366 3.828006 2.766339 3.732657 5.092628 21 O 4.571286 3.777128 3.600321 4.494149 5.467510 22 O 4.629973 3.447688 4.766438 5.192277 5.280989 23 O 5.166393 4.917063 3.325060 4.463788 6.094372 6 7 8 9 10 6 H 0.000000 7 C 3.820745 0.000000 8 H 4.048314 1.094201 0.000000 9 C 3.235671 1.403758 2.226551 0.000000 10 H 2.788430 2.229201 2.689003 1.090628 0.000000 11 H 2.533621 3.634840 4.448633 2.530575 2.508563 12 H 4.304037 2.595782 2.504725 3.682788 4.337792 13 C 3.470996 3.136081 4.041096 2.838366 3.510727 14 H 4.309103 3.331526 4.375054 2.907686 3.699010 15 H 3.807758 4.228210 5.074190 3.892075 4.433447 16 C 4.000390 2.783300 3.473702 3.200561 4.029267 17 H 4.932004 2.782098 3.533896 3.387807 4.386132 18 H 4.543319 3.848840 4.416380 4.293323 5.055243 19 C 5.099208 1.490615 2.243042 2.323545 3.355924 20 C 4.404303 2.328425 3.327456 1.482863 2.251485 21 O 5.348454 2.362731 3.331842 2.354756 3.356885 22 O 6.146771 2.505050 2.924927 3.531554 4.542194 23 O 4.995723 3.536577 4.507617 2.500785 2.931760 11 12 13 14 15 11 H 0.000000 12 H 4.885019 0.000000 13 C 2.199600 3.513290 0.000000 14 H 2.462269 4.193575 1.124323 0.000000 15 H 2.605840 4.201990 1.127179 1.804779 0.000000 16 C 3.512034 2.214314 1.529168 2.188002 2.167646 17 H 4.140314 2.521837 2.174093 2.284205 2.902636 18 H 4.243362 2.595197 2.184752 2.903992 2.267675 19 C 4.328586 3.098607 3.358927 3.152553 4.442167 20 C 2.801514 4.564114 2.944891 2.431776 3.959663 21 O 3.909577 4.259454 3.234702 2.599113 4.266289 22 O 5.465714 3.301307 4.195094 3.967094 5.185450 23 O 2.949711 5.723414 3.539134 2.811739 4.359700 16 17 18 19 20 16 C 0.000000 17 H 1.124733 0.000000 18 H 1.125645 1.801275 0.000000 19 C 2.875758 2.285266 3.896648 0.000000 20 C 3.549065 3.397961 4.629159 2.279986 0.000000 21 O 3.340737 2.754853 4.369849 1.410963 1.411537 22 O 3.385770 2.523316 4.202010 1.219890 3.406329 23 O 4.459170 4.320786 5.460062 3.405963 1.220454 21 22 23 21 O 0.000000 22 O 2.234771 0.000000 23 O 2.234311 4.435560 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389003 0.488457 -0.687013 2 6 0 1.489292 1.318936 -0.009435 3 6 0 1.258255 -1.371614 0.279226 4 6 0 2.259436 -0.891828 -0.556229 5 1 0 3.052530 0.908143 -1.457459 6 1 0 2.815436 -1.571393 -1.218826 7 6 0 -0.275918 0.672051 -1.126219 8 1 0 0.039153 1.273881 -1.984010 9 6 0 -0.305905 -0.730562 -1.078100 10 1 0 0.099347 -1.409968 -1.828865 11 1 0 0.971024 -2.435531 0.288040 12 1 0 1.455845 2.395556 -0.249513 13 6 0 0.883211 -0.599289 1.495825 14 1 0 -0.156911 -0.874476 1.822197 15 1 0 1.576240 -0.924675 2.323090 16 6 0 1.001130 0.916786 1.334677 17 1 0 0.002179 1.387607 1.547862 18 1 0 1.715180 1.327879 2.101627 19 6 0 -1.383894 1.155705 -0.254209 20 6 0 -1.450993 -1.123059 -0.221596 21 8 0 -2.052429 0.043058 0.298868 22 8 0 -1.829366 2.251860 0.042660 23 8 0 -1.962170 -2.181234 0.107758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2265733 0.8831657 0.6744565 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 471.0064413050 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) = -0.486653071691E-01 A.U. after 15 cycles Convg = 0.5956D-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 0.006293400 -0.011244068 -0.002379593 2 6 -0.007218027 0.002817611 -0.003463739 3 6 0.002294332 0.002061867 0.004245779 4 6 -0.001295580 0.003914006 -0.000370419 5 1 -0.000851809 -0.000185145 0.000441455 6 1 -0.000548340 -0.000151389 0.000446789 7 6 0.000454785 -0.004290736 -0.002916148 8 1 -0.002715374 -0.000226697 0.002211048 9 6 -0.001541779 0.002495177 -0.002132071 10 1 0.001827506 0.000725701 -0.002495227 11 1 -0.001934552 0.000775836 -0.000346757 12 1 0.001523416 0.001511538 0.000543017 13 6 -0.002328149 -0.003096371 0.003607604 14 1 -0.000370736 -0.000832639 0.000116556 15 1 0.000718806 0.000460269 -0.000220242 16 6 0.002984935 0.005442023 0.000908979 17 1 -0.001823428 -0.001368137 0.002110782 18 1 -0.000165675 0.001117981 -0.000454826 19 6 0.002215596 0.001191833 -0.002860737 20 6 0.002666001 -0.000011999 0.003480408 21 8 0.000106515 -0.000394251 -0.001519578 22 8 0.000237084 -0.000980452 0.000926848 23 8 -0.000528925 0.000268042 0.000120072 ------------------------------------------------------------------- Cartesian Forces: Max 0.011244068 RMS 0.002638937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006406515 RMS 0.001358116 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 --- -0.08688 0.00125 0.00317 0.00585 0.00906 Eigenvalues --- 0.01006 0.01215 0.01347 0.01820 0.01891 Eigenvalues --- 0.02022 0.02281 0.02579 0.02852 0.03027 Eigenvalues --- 0.03094 0.03208 0.03505 0.03592 0.03736 Eigenvalues --- 0.03876 0.03887 0.04289 0.04493 0.05006 Eigenvalues --- 0.05920 0.06044 0.06633 0.06723 0.07500 Eigenvalues --- 0.08611 0.10460 0.10934 0.11008 0.11439 Eigenvalues --- 0.12231 0.13508 0.14998 0.16386 0.20126 Eigenvalues --- 0.24534 0.24981 0.26441 0.29193 0.30832 Eigenvalues --- 0.32110 0.33103 0.35893 0.38566 0.39662 Eigenvalues --- 0.39729 0.40368 0.40481 0.40674 0.40769 Eigenvalues --- 0.42181 0.43538 0.44346 0.46160 0.51091 Eigenvalues --- 0.85221 0.96535 0.97417 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D34 D6 1 -0.60538 -0.59961 0.14418 -0.11741 0.11662 D58 D60 D46 D64 D33 1 0.11620 -0.11444 0.10713 -0.10378 -0.10345 RFO step: Lambda0=5.719940501D-05 Lambda=-3.19415314D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04718194 RMS(Int)= 0.00089693 Iteration 2 RMS(Cart)= 0.00117128 RMS(Int)= 0.00030075 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00030075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64446 -0.00641 0.00000 -0.01975 -0.01981 2.62465 R2 2.63146 0.00493 0.00000 0.00832 0.00846 2.63992 R3 2.07869 0.00028 0.00000 -0.00010 -0.00010 2.07859 R4 4.13225 0.00111 0.00000 -0.02655 -0.02696 4.10530 R5 2.08544 -0.00144 0.00000 -0.00256 -0.00256 2.08289 R6 2.80716 0.00432 0.00000 0.00702 0.00695 2.81410 R7 2.62566 0.00231 0.00000 0.01404 0.01423 2.63989 R8 4.09678 0.00420 0.00000 0.00908 0.00954 4.10632 R9 2.08256 0.00037 0.00000 0.00097 0.00097 2.08353 R10 2.81389 0.00186 0.00000 -0.00053 -0.00065 2.81324 R11 2.07868 -0.00009 0.00000 -0.00115 -0.00115 2.07753 R12 2.06774 -0.00082 0.00000 -0.00295 -0.00295 2.06479 R13 2.65272 0.00462 0.00000 0.01413 0.01402 2.66674 R14 2.81685 0.00082 0.00000 -0.00253 -0.00256 2.81429 R15 2.06099 0.00154 0.00000 0.00326 0.00326 2.06425 R16 2.80220 0.00293 0.00000 0.01238 0.01228 2.81448 R17 2.12466 -0.00057 0.00000 -0.00044 -0.00044 2.12422 R18 2.13006 -0.00047 0.00000 -0.00127 -0.00127 2.12879 R19 2.88971 -0.00285 0.00000 -0.01274 -0.01298 2.87673 R20 2.12544 -0.00066 0.00000 -0.00183 -0.00183 2.12361 R21 2.12716 -0.00059 0.00000 0.00106 0.00106 2.12822 R22 2.66633 -0.00044 0.00000 -0.00334 -0.00314 2.66320 R23 2.30526 0.00123 0.00000 0.00180 0.00180 2.30706 R24 2.66742 -0.00084 0.00000 -0.00452 -0.00437 2.66305 R25 2.30632 0.00007 0.00000 -0.00003 -0.00003 2.30629 A1 2.07482 -0.00065 0.00000 -0.01281 -0.01353 2.06129 A2 2.09501 0.00042 0.00000 0.01441 0.01435 2.10936 A3 2.09450 0.00055 0.00000 0.00678 0.00659 2.10109 A4 1.66710 -0.00120 0.00000 -0.03533 -0.03631 1.63080 A5 2.08646 -0.00062 0.00000 0.01716 0.01661 2.10308 A6 2.08144 0.00074 0.00000 0.01185 0.01249 2.09393 A7 1.72443 -0.00102 0.00000 -0.02197 -0.02081 1.70363 A8 1.68781 0.00253 0.00000 0.04535 0.04537 1.73318 A9 2.03867 -0.00022 0.00000 -0.02354 -0.02359 2.01508 A10 1.61212 -0.00294 0.00000 -0.01382 -0.01392 1.59820 A11 2.12466 -0.00019 0.00000 -0.02405 -0.02392 2.10074 A12 2.08709 -0.00049 0.00000 0.00340 0.00350 2.09059 A13 1.67340 0.00033 0.00000 0.01947 0.01951 1.69291 A14 1.74817 0.00344 0.00000 0.01527 0.01498 1.76315 A15 2.01368 0.00043 0.00000 0.01293 0.01246 2.02615 A16 2.05533 -0.00022 0.00000 0.00319 0.00301 2.05835 A17 2.10454 -0.00008 0.00000 -0.00205 -0.00201 2.10254 A18 2.10957 0.00035 0.00000 -0.00041 -0.00033 2.10923 A19 1.57601 -0.00172 0.00000 -0.01524 -0.01476 1.56126 A20 1.87059 -0.00031 0.00000 -0.00271 -0.00372 1.86687 A21 1.77754 0.00234 0.00000 -0.00517 -0.00469 1.77285 A22 2.19271 0.00179 0.00000 0.01235 0.01228 2.20499 A23 2.08768 -0.00042 0.00000 0.00232 0.00214 2.08982 A24 1.86322 -0.00134 0.00000 -0.00133 -0.00133 1.86188 A25 1.87707 -0.00111 0.00000 0.00144 0.00088 1.87795 A26 1.54949 0.00061 0.00000 0.01932 0.01952 1.56901 A27 1.68832 0.00097 0.00000 0.01213 0.01269 1.70100 A28 2.20298 0.00059 0.00000 0.00127 0.00108 2.20405 A29 1.87629 -0.00061 0.00000 -0.00531 -0.00562 1.87068 A30 2.11725 -0.00019 0.00000 -0.01127 -0.01147 2.10577 A31 1.92115 0.00083 0.00000 0.00671 0.00671 1.92786 A32 1.87031 -0.00010 0.00000 -0.00346 -0.00333 1.86698 A33 1.99183 -0.00075 0.00000 -0.01386 -0.01398 1.97785 A34 1.85990 -0.00026 0.00000 -0.00203 -0.00207 1.85782 A35 1.92260 -0.00041 0.00000 0.00115 0.00113 1.92373 A36 1.89245 0.00072 0.00000 0.01220 0.01227 1.90472 A37 1.97045 0.00124 0.00000 0.01082 0.01064 1.98109 A38 1.92842 0.00024 0.00000 -0.00490 -0.00513 1.92329 A39 1.88512 -0.00052 0.00000 -0.00634 -0.00635 1.87876 A40 1.90346 -0.00007 0.00000 0.02155 0.02139 1.92484 A41 1.91686 -0.00061 0.00000 -0.01462 -0.01436 1.90250 A42 1.85603 -0.00039 0.00000 -0.00822 -0.00818 1.84785 A43 1.90248 0.00118 0.00000 0.00493 0.00462 1.90710 A44 2.35372 -0.00041 0.00000 -0.00190 -0.00188 2.35184 A45 2.02658 -0.00075 0.00000 -0.00237 -0.00235 2.02423 A46 1.90005 -0.00009 0.00000 0.00194 0.00161 1.90166 A47 2.35860 -0.00042 0.00000 -0.00540 -0.00524 2.35336 A48 2.02452 0.00051 0.00000 0.00345 0.00361 2.02814 A49 1.88078 0.00093 0.00000 0.00220 0.00216 1.88294 D1 -1.13641 -0.00317 0.00000 -0.06097 -0.06019 -1.19660 D2 -2.94080 -0.00109 0.00000 -0.01783 -0.01710 -2.95791 D3 0.62409 -0.00078 0.00000 -0.02653 -0.02642 0.59767 D4 1.79784 -0.00142 0.00000 -0.01470 -0.01424 1.78360 D5 -0.00656 0.00065 0.00000 0.02844 0.02885 0.02229 D6 -2.72486 0.00097 0.00000 0.01974 0.01953 -2.70532 D7 -0.03241 0.00087 0.00000 0.03491 0.03489 0.00248 D8 2.93335 0.00118 0.00000 0.03954 0.03920 2.97255 D9 -2.96672 -0.00086 0.00000 -0.01228 -0.01179 -2.97851 D10 -0.00095 -0.00055 0.00000 -0.00765 -0.00749 -0.00844 D11 -1.32852 0.00135 0.00000 0.07559 0.07514 -1.25338 D12 0.90012 0.00251 0.00000 0.08219 0.08171 0.98184 D13 2.85330 0.00190 0.00000 0.07761 0.07702 2.93032 D14 0.78478 0.00021 0.00000 0.08033 0.08062 0.86539 D15 3.01342 0.00137 0.00000 0.08693 0.08719 3.10061 D16 -1.31659 0.00076 0.00000 0.08236 0.08250 -1.23410 D17 2.85362 0.00036 0.00000 0.06207 0.06203 2.91566 D18 -1.20092 0.00153 0.00000 0.06867 0.06861 -1.13231 D19 0.75225 0.00092 0.00000 0.06410 0.06391 0.81617 D20 -0.56696 -0.00061 0.00000 -0.00443 -0.00448 -0.57144 D21 -2.70377 -0.00158 0.00000 -0.03648 -0.03630 -2.74007 D22 1.55596 -0.00094 0.00000 -0.02033 -0.02023 1.53573 D23 1.18160 -0.00036 0.00000 -0.01628 -0.01687 1.16474 D24 -0.95521 -0.00133 0.00000 -0.04833 -0.04868 -1.00390 D25 -2.97866 -0.00069 0.00000 -0.03219 -0.03262 -3.01128 D26 2.98657 -0.00020 0.00000 -0.02231 -0.02243 2.96414 D27 0.84976 -0.00117 0.00000 -0.05436 -0.05425 0.79551 D28 -1.17369 -0.00053 0.00000 -0.03822 -0.03818 -1.21187 D29 1.21977 0.00130 0.00000 -0.01409 -0.01467 1.20511 D30 -1.74546 0.00103 0.00000 -0.01856 -0.01882 -1.76428 D31 2.93720 -0.00019 0.00000 -0.00298 -0.00335 2.93385 D32 -0.02803 -0.00046 0.00000 -0.00744 -0.00750 -0.03553 D33 -0.57955 -0.00087 0.00000 -0.02425 -0.02442 -0.60397 D34 2.73841 -0.00114 0.00000 -0.02872 -0.02857 2.70983 D35 -1.14500 -0.00049 0.00000 0.04679 0.04682 -1.09818 D36 1.08584 0.00014 0.00000 0.05587 0.05586 1.14170 D37 -3.07868 0.00007 0.00000 0.04751 0.04777 -3.03092 D38 3.00469 0.00011 0.00000 0.07095 0.07103 3.07573 D39 -1.04765 0.00073 0.00000 0.08004 0.08007 -0.96758 D40 1.07101 0.00067 0.00000 0.07167 0.07198 1.14299 D41 0.96025 -0.00114 0.00000 0.04942 0.04938 1.00962 D42 -3.09210 -0.00051 0.00000 0.05851 0.05842 -3.03369 D43 -0.97344 -0.00058 0.00000 0.05014 0.05032 -0.92312 D44 2.75397 -0.00052 0.00000 -0.00705 -0.00709 2.74688 D45 -1.51336 -0.00045 0.00000 -0.00790 -0.00792 -1.52128 D46 0.58197 -0.00008 0.00000 -0.00351 -0.00339 0.57858 D47 1.03258 0.00101 0.00000 -0.00082 -0.00062 1.03196 D48 3.04844 0.00108 0.00000 -0.00167 -0.00146 3.04699 D49 -1.13941 0.00146 0.00000 0.00272 0.00308 -1.13634 D50 -0.73977 -0.00127 0.00000 -0.03462 -0.03479 -0.77456 D51 1.27609 -0.00120 0.00000 -0.03547 -0.03562 1.24046 D52 -2.91177 -0.00083 0.00000 -0.03108 -0.03109 -2.94286 D53 0.12563 0.00064 0.00000 -0.05769 -0.05768 0.06795 D54 -1.65053 0.00045 0.00000 -0.08511 -0.08494 -1.73547 D55 1.92714 0.00104 0.00000 -0.04563 -0.04535 1.88179 D56 1.92675 -0.00101 0.00000 -0.07404 -0.07438 1.85236 D57 0.15059 -0.00120 0.00000 -0.10146 -0.10164 0.04895 D58 -2.55493 -0.00061 0.00000 -0.06197 -0.06206 -2.61698 D59 -1.76820 -0.00130 0.00000 -0.05015 -0.05028 -1.81848 D60 2.73883 -0.00149 0.00000 -0.07757 -0.07754 2.66129 D61 0.03331 -0.00090 0.00000 -0.03809 -0.03795 -0.00464 D62 -1.95720 0.00028 0.00000 0.02607 0.02689 -1.93030 D63 1.21738 -0.00042 0.00000 -0.00096 -0.00029 1.21709 D64 2.62950 0.00103 0.00000 0.04656 0.04657 2.67607 D65 -0.47910 0.00032 0.00000 0.01954 0.01938 -0.45972 D66 0.00152 0.00043 0.00000 0.02050 0.02043 0.02195 D67 -3.10708 -0.00027 0.00000 -0.00653 -0.00676 -3.11384 D68 1.87662 0.00008 0.00000 0.04847 0.04801 1.92463 D69 -1.27195 -0.00057 0.00000 0.04645 0.04609 -1.22586 D70 -0.05771 0.00105 0.00000 0.04359 0.04364 -0.01407 D71 3.07691 0.00040 0.00000 0.04156 0.04172 3.11863 D72 -2.78905 0.00137 0.00000 0.07706 0.07688 -2.71218 D73 0.34557 0.00072 0.00000 0.07503 0.07496 0.42052 D74 -0.01445 -0.00027 0.00000 0.00960 0.00947 -0.00499 D75 2.13628 0.00084 0.00000 0.02651 0.02653 2.16281 D76 -2.11935 -0.00001 0.00000 0.02073 0.02062 -2.09873 D77 -2.18567 -0.00049 0.00000 0.01018 0.01014 -2.17553 D78 -0.03494 0.00063 0.00000 0.02710 0.02720 -0.00774 D79 1.99262 -0.00023 0.00000 0.02131 0.02129 2.01391 D80 2.06842 -0.00037 0.00000 0.00498 0.00489 2.07331 D81 -2.06403 0.00075 0.00000 0.02190 0.02195 -2.04208 D82 -0.03648 -0.00011 0.00000 0.01612 0.01605 -0.02043 D83 -0.03752 0.00018 0.00000 0.00652 0.00673 -0.03079 D84 3.07803 0.00073 0.00000 0.02783 0.02818 3.10622 D85 0.05818 -0.00074 0.00000 -0.03012 -0.03040 0.02778 D86 -3.07794 -0.00022 0.00000 -0.02849 -0.02884 -3.10678 Item Value Threshold Converged? Maximum Force 0.006407 0.000450 NO RMS Force 0.001358 0.000300 NO Maximum Displacement 0.230198 0.001800 NO RMS Displacement 0.047299 0.001200 NO Predicted change in Energy=-1.874658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341118 -0.671751 -0.660946 2 6 0 -1.425582 -1.351996 0.131595 3 6 0 -1.374503 1.352864 0.174586 4 6 0 -2.319306 0.724914 -0.640611 5 1 0 -2.958204 -1.207863 -1.396927 6 1 0 -2.912016 1.302265 -1.364491 7 6 0 0.275081 -0.723151 -1.064964 8 1 0 -0.050990 -1.394988 -1.862567 9 6 0 0.255119 0.687461 -1.099529 10 1 0 -0.128829 1.308812 -1.911777 11 1 0 -1.186823 2.435074 0.078507 12 1 0 -1.288481 -2.439917 0.019737 13 6 0 -0.990939 0.734650 1.473402 14 1 0 0.020604 1.100884 1.799336 15 1 0 -1.726638 1.103009 2.242867 16 6 0 -1.016255 -0.787215 1.447297 17 1 0 -0.015917 -1.198797 1.751878 18 1 0 -1.748813 -1.155133 2.219520 19 6 0 1.416048 -1.113166 -0.190905 20 6 0 1.376844 1.164451 -0.243724 21 8 0 2.040306 0.048889 0.305144 22 8 0 1.902980 -2.174901 0.164164 23 8 0 1.822766 2.259404 0.059088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388906 0.000000 3 C 2.394060 2.705683 0.000000 4 C 1.396983 2.389267 1.396967 0.000000 5 H 1.099945 2.169351 3.396334 2.171597 0.000000 6 H 2.172012 3.390112 2.176066 1.099383 2.510763 7 C 2.647710 2.172430 2.927020 3.001301 3.286225 8 H 2.685452 2.422402 3.667747 3.336527 2.950208 9 C 2.963150 2.915442 2.172969 2.615276 3.742478 10 H 3.222023 3.596781 2.430341 2.599036 3.821529 11 H 3.395814 3.794960 1.102558 2.173544 4.311112 12 H 2.167438 1.102217 3.796915 3.393348 2.512542 13 C 2.890742 2.518621 1.488701 2.496738 3.985257 14 H 3.843560 3.299914 2.156300 3.401451 4.941630 15 H 3.458250 3.251946 2.112869 2.967938 4.483858 16 C 2.492646 1.489160 2.515565 2.888569 3.469541 17 H 3.392059 2.153124 3.293111 3.838003 4.309537 18 H 2.980197 2.121949 3.257593 3.469926 3.813672 19 C 3.812097 2.869826 3.741933 4.187319 4.538450 20 C 4.167608 3.785097 2.789336 3.743292 5.074484 21 O 4.544176 3.742322 3.657638 4.511948 5.427852 22 O 4.577405 3.428929 4.815301 5.185005 5.196467 23 O 5.142767 4.857904 3.325310 4.472248 6.082730 6 7 8 9 10 6 H 0.000000 7 C 3.788088 0.000000 8 H 3.963423 1.092638 0.000000 9 C 3.237118 1.411177 2.238867 0.000000 10 H 2.836494 2.238104 2.705368 1.092355 0.000000 11 H 2.518291 3.663205 4.441538 2.553647 2.519732 12 H 4.307654 2.562925 2.483209 3.662779 4.373615 13 C 3.473666 3.189246 4.067868 2.859171 3.540103 14 H 4.318636 3.405301 4.432159 2.937572 3.719936 15 H 3.802349 4.275919 5.089437 3.907896 4.456054 16 C 3.983213 2.825439 3.500903 3.205835 4.057613 17 H 4.935024 2.871501 3.619936 3.429571 4.441084 18 H 4.498554 3.882086 4.427592 4.292666 5.075726 19 C 5.093501 1.489260 2.241892 2.327147 3.348735 20 C 4.435024 2.334814 3.348147 1.489359 2.251732 21 O 5.374396 2.364163 3.340251 2.359614 3.347730 22 O 6.132834 2.503675 2.921284 3.536310 4.535861 23 O 5.035957 3.543227 4.534127 2.504180 2.932006 11 12 13 14 15 11 H 0.000000 12 H 4.876405 0.000000 13 C 2.208064 3.504219 0.000000 14 H 2.489818 4.173481 1.124091 0.000000 15 H 2.598125 4.205545 1.126507 1.802659 0.000000 16 C 3.505114 2.200786 1.522299 2.182642 2.170373 17 H 4.168479 2.481957 2.183217 2.300461 2.909630 18 H 4.217744 2.588749 2.168489 2.897759 2.258372 19 C 4.408801 3.019787 3.460915 3.287909 4.550951 20 C 2.879359 4.490527 2.956289 2.453063 3.977249 21 O 4.019902 4.166106 3.320172 2.723692 4.365296 22 O 5.550324 3.205700 4.307477 4.116782 5.314115 23 O 3.014775 5.636047 3.498871 2.760149 4.324860 16 17 18 19 20 16 C 0.000000 17 H 1.123764 0.000000 18 H 1.126204 1.795417 0.000000 19 C 2.950601 2.415008 3.978474 0.000000 20 C 3.520720 3.392219 4.606275 2.278566 0.000000 21 O 3.368404 2.806744 4.412701 1.409304 1.409225 22 O 3.477647 2.675029 4.312772 1.220843 3.405064 23 O 4.389653 4.266785 5.392839 3.406193 1.220437 21 22 23 21 O 0.000000 22 O 2.232482 0.000000 23 O 2.234781 4.436276 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.319665 0.637229 -0.697474 2 6 0 1.412665 1.348602 0.077355 3 6 0 1.329401 -1.353440 0.190298 4 6 0 2.281231 -0.758084 -0.641019 5 1 0 2.942746 1.146738 -1.447173 6 1 0 2.866686 -1.360984 -1.349820 7 6 0 -0.295926 0.709335 -1.102265 8 1 0 0.037748 1.356388 -1.917030 9 6 0 -0.292779 -0.701837 -1.100338 10 1 0 0.083361 -1.348515 -1.896307 11 1 0 1.128802 -2.435460 0.122270 12 1 0 1.288477 2.434824 -0.062580 13 6 0 0.953835 -0.697319 1.472751 14 1 0 -0.061845 -1.042922 1.808211 15 1 0 1.685455 -1.054397 2.251368 16 6 0 0.997259 0.822952 1.407290 17 1 0 0.002036 1.254164 1.701286 18 1 0 1.734508 1.201961 2.169622 19 6 0 -1.431758 1.135392 -0.238403 20 6 0 -1.419704 -1.143135 -0.232303 21 8 0 -2.069577 -0.005926 0.287636 22 8 0 -1.905845 2.211681 0.089166 23 8 0 -1.878491 -2.224500 0.098798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2190294 0.8796536 0.6754811 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4601951844 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) = -0.501503927232E-01 A.U. after 15 cycles Convg = 0.7735D-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 -0.003857946 0.001892083 -0.002632958 2 6 0.003104797 -0.004179101 0.003736441 3 6 -0.002873942 -0.000032964 -0.003353429 4 6 0.001854974 0.001801368 0.001978432 5 1 0.000282780 0.000205661 -0.000129545 6 1 0.000122823 0.000063135 0.000113558 7 6 0.001949483 0.003065511 -0.000850482 8 1 -0.001010130 0.000468765 0.000079892 9 6 0.001012227 -0.001054959 0.001679477 10 1 0.000544465 -0.000265169 -0.000223155 11 1 -0.000307723 -0.000043193 0.000484565 12 1 0.000144161 -0.000301547 -0.000413911 13 6 -0.000177415 -0.000369262 -0.000459833 14 1 -0.000038922 -0.000274284 -0.000516837 15 1 0.000388422 -0.000037737 0.000313830 16 6 0.000536552 0.000466517 0.001250281 17 1 0.000476397 0.000381949 -0.000167425 18 1 -0.000495309 -0.000142512 -0.000414613 19 6 -0.000602738 -0.001403802 0.001120153 20 6 -0.000602042 -0.001044498 -0.001349046 21 8 0.000146982 0.000347992 -0.000447120 22 8 -0.000345426 0.000378232 -0.000126658 23 8 -0.000252473 0.000077814 0.000328386 ------------------------------------------------------------------- Cartesian Forces: Max 0.004179101 RMS 0.001369638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004799764 RMS 0.000597272 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 10 15 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 --- -0.08834 -0.00058 0.00337 0.00626 0.00892 Eigenvalues --- 0.01015 0.01322 0.01360 0.01821 0.01912 Eigenvalues --- 0.02060 0.02298 0.02681 0.02850 0.02992 Eigenvalues --- 0.03092 0.03258 0.03525 0.03681 0.03738 Eigenvalues --- 0.03879 0.03937 0.04288 0.04497 0.05041 Eigenvalues --- 0.06005 0.06121 0.06642 0.06763 0.07480 Eigenvalues --- 0.08601 0.10514 0.11002 0.11025 0.11442 Eigenvalues --- 0.12264 0.13514 0.14996 0.16392 0.20446 Eigenvalues --- 0.24585 0.24990 0.26729 0.29299 0.30872 Eigenvalues --- 0.32251 0.33187 0.35980 0.38640 0.39663 Eigenvalues --- 0.39730 0.40371 0.40483 0.40684 0.40777 Eigenvalues --- 0.42256 0.43550 0.44349 0.46366 0.51070 Eigenvalues --- 0.85210 0.96541 0.97419 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D58 D6 1 -0.61019 -0.59346 0.14384 0.12307 0.11805 D34 D60 D64 D46 D33 1 -0.11555 -0.10963 -0.10719 0.10363 -0.10215 RFO step: Lambda0=8.658688465D-06 Lambda=-2.13959420D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11568464 RMS(Int)= 0.00723458 Iteration 2 RMS(Cart)= 0.00757123 RMS(Int)= 0.00186664 Iteration 3 RMS(Cart)= 0.00005960 RMS(Int)= 0.00186552 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00186552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62465 0.00480 0.00000 0.06602 0.06576 2.69042 R2 2.63992 0.00068 0.00000 0.00630 0.00612 2.64604 R3 2.07859 -0.00017 0.00000 -0.00495 -0.00495 2.07364 R4 4.10530 0.00012 0.00000 -0.02936 -0.02989 4.07541 R5 2.08289 0.00036 0.00000 -0.00111 -0.00111 2.08178 R6 2.81410 0.00007 0.00000 -0.00581 -0.00443 2.80967 R7 2.63989 -0.00260 0.00000 -0.03255 -0.03247 2.60742 R8 4.10632 0.00078 0.00000 0.00680 0.00656 4.11287 R9 2.08353 -0.00014 0.00000 -0.00233 -0.00233 2.08120 R10 2.81324 0.00066 0.00000 0.01363 0.01353 2.82677 R11 2.07753 -0.00011 0.00000 0.00107 0.00107 2.07860 R12 2.06479 -0.00005 0.00000 -0.00044 -0.00044 2.06435 R13 2.66674 -0.00162 0.00000 -0.00740 -0.00907 2.65767 R14 2.81429 -0.00020 0.00000 -0.00598 -0.00603 2.80827 R15 2.06425 -0.00018 0.00000 0.00129 0.00129 2.06554 R16 2.81448 -0.00133 0.00000 -0.00755 -0.00761 2.80687 R17 2.12422 -0.00027 0.00000 -0.00150 -0.00150 2.12272 R18 2.12879 -0.00005 0.00000 -0.00198 -0.00198 2.12681 R19 2.87673 -0.00002 0.00000 -0.01875 -0.01719 2.85954 R20 2.12361 0.00024 0.00000 0.00151 0.00151 2.12512 R21 2.12822 0.00008 0.00000 -0.00089 -0.00089 2.12733 R22 2.66320 -0.00008 0.00000 -0.00240 -0.00225 2.66094 R23 2.30706 -0.00050 0.00000 -0.00216 -0.00216 2.30490 R24 2.66305 -0.00008 0.00000 0.00340 0.00356 2.66660 R25 2.30629 0.00006 0.00000 0.00067 0.00067 2.30697 A1 2.06129 -0.00061 0.00000 -0.00245 -0.00317 2.05812 A2 2.10936 0.00043 0.00000 -0.00465 -0.00442 2.10494 A3 2.10109 0.00013 0.00000 0.00351 0.00347 2.10456 A4 1.63080 -0.00008 0.00000 -0.01236 -0.01323 1.61757 A5 2.10308 0.00014 0.00000 -0.01067 -0.01090 2.09218 A6 2.09393 -0.00049 0.00000 -0.02340 -0.02266 2.07127 A7 1.70363 0.00017 0.00000 0.01206 0.01458 1.71821 A8 1.73318 -0.00051 0.00000 0.00909 0.00589 1.73907 A9 2.01508 0.00051 0.00000 0.03033 0.03015 2.04524 A10 1.59820 0.00106 0.00000 0.08028 0.07797 1.67617 A11 2.10074 -0.00013 0.00000 0.02636 0.02261 2.12336 A12 2.09059 0.00016 0.00000 -0.01870 -0.01695 2.07364 A13 1.69291 0.00038 0.00000 0.03880 0.03901 1.73192 A14 1.76315 -0.00136 0.00000 -0.08488 -0.08653 1.67662 A15 2.02615 -0.00008 0.00000 -0.02069 -0.01916 2.00699 A16 2.05835 0.00052 0.00000 0.01436 0.01408 2.07243 A17 2.10254 -0.00011 0.00000 -0.00717 -0.00733 2.09521 A18 2.10923 -0.00042 0.00000 -0.00489 -0.00475 2.10448 A19 1.56126 -0.00003 0.00000 -0.01183 -0.00744 1.55382 A20 1.86687 0.00074 0.00000 0.02702 0.01953 1.88640 A21 1.77285 -0.00131 0.00000 -0.07596 -0.07259 1.70026 A22 2.20499 -0.00055 0.00000 -0.02295 -0.02277 2.18222 A23 2.08982 0.00015 0.00000 0.03469 0.03300 2.12283 A24 1.86188 0.00065 0.00000 0.01835 0.01865 1.88054 A25 1.87795 0.00003 0.00000 -0.00041 -0.00811 1.86984 A26 1.56901 -0.00004 0.00000 0.01016 0.01297 1.58198 A27 1.70100 0.00021 0.00000 0.07623 0.08103 1.78203 A28 2.20405 -0.00010 0.00000 -0.01195 -0.01084 2.19322 A29 1.87068 -0.00007 0.00000 -0.01160 -0.01320 1.85748 A30 2.10577 0.00009 0.00000 -0.01530 -0.01819 2.08759 A31 1.92786 -0.00038 0.00000 -0.00893 -0.00818 1.91968 A32 1.86698 -0.00018 0.00000 0.01002 0.01018 1.87716 A33 1.97785 0.00111 0.00000 0.02468 0.02301 2.00086 A34 1.85782 0.00019 0.00000 -0.00622 -0.00647 1.85135 A35 1.92373 -0.00052 0.00000 -0.02195 -0.02212 1.90161 A36 1.90472 -0.00026 0.00000 0.00172 0.00250 1.90722 A37 1.98109 -0.00064 0.00000 0.00058 0.00062 1.98171 A38 1.92329 0.00018 0.00000 0.00491 0.00476 1.92805 A39 1.87876 0.00002 0.00000 -0.01726 -0.01725 1.86151 A40 1.92484 0.00005 0.00000 -0.02397 -0.02486 1.89999 A41 1.90250 0.00028 0.00000 0.01724 0.01819 1.92069 A42 1.84785 0.00018 0.00000 0.02046 0.02061 1.86846 A43 1.90710 -0.00064 0.00000 -0.01301 -0.01437 1.89274 A44 2.35184 0.00018 0.00000 0.00231 0.00290 2.35474 A45 2.02423 0.00045 0.00000 0.01062 0.01130 2.03553 A46 1.90166 0.00030 0.00000 0.00506 0.00298 1.90464 A47 2.35336 -0.00018 0.00000 0.00314 0.00309 2.35644 A48 2.02814 -0.00012 0.00000 -0.00766 -0.00798 2.02016 A49 1.88294 -0.00024 0.00000 0.00414 0.00201 1.88495 D1 -1.19660 0.00071 0.00000 0.00833 0.01219 -1.18441 D2 -2.95791 0.00053 0.00000 0.00360 0.00496 -2.95294 D3 0.59767 -0.00003 0.00000 0.00698 0.00715 0.60482 D4 1.78360 0.00030 0.00000 -0.01644 -0.01398 1.76961 D5 0.02229 0.00013 0.00000 -0.02117 -0.02121 0.00108 D6 -2.70532 -0.00043 0.00000 -0.01779 -0.01902 -2.72434 D7 0.00248 -0.00002 0.00000 -0.00726 -0.00746 -0.00498 D8 2.97255 -0.00013 0.00000 0.00729 0.00571 2.97826 D9 -2.97851 0.00035 0.00000 0.01817 0.01946 -2.95905 D10 -0.00844 0.00024 0.00000 0.03272 0.03263 0.02420 D11 -1.25338 -0.00002 0.00000 0.16599 0.16659 -1.08679 D12 0.98184 -0.00045 0.00000 0.14307 0.14368 1.12552 D13 2.93032 -0.00002 0.00000 0.14137 0.14056 3.07087 D14 0.86539 0.00013 0.00000 0.15455 0.15501 1.02041 D15 3.10061 -0.00029 0.00000 0.13163 0.13210 -3.05047 D16 -1.23410 0.00013 0.00000 0.12993 0.12898 -1.10512 D17 2.91566 0.00059 0.00000 0.19131 0.19188 3.10753 D18 -1.13231 0.00016 0.00000 0.16839 0.16896 -0.96335 D19 0.81617 0.00058 0.00000 0.16669 0.16584 0.98201 D20 -0.57144 0.00042 0.00000 0.00443 0.00404 -0.56740 D21 -2.74007 0.00069 0.00000 0.03179 0.03259 -2.70749 D22 1.53573 0.00038 0.00000 0.01450 0.01530 1.55103 D23 1.16474 -0.00012 0.00000 -0.01079 -0.01384 1.15090 D24 -1.00390 0.00016 0.00000 0.01657 0.01470 -0.98919 D25 -3.01128 -0.00016 0.00000 -0.00071 -0.00258 -3.01386 D26 2.96414 -0.00005 0.00000 0.01624 0.01511 2.97926 D27 0.79551 0.00022 0.00000 0.04359 0.04366 0.83917 D28 -1.21187 -0.00009 0.00000 0.02631 0.02637 -1.18550 D29 1.20511 -0.00070 0.00000 -0.04719 -0.05148 1.15363 D30 -1.76428 -0.00063 0.00000 -0.06157 -0.06447 -1.82875 D31 2.93385 0.00036 0.00000 0.04920 0.04816 2.98201 D32 -0.03553 0.00043 0.00000 0.03481 0.03517 -0.00037 D33 -0.60397 0.00022 0.00000 0.00695 0.00644 -0.59754 D34 2.70983 0.00029 0.00000 -0.00744 -0.00656 2.70328 D35 -1.09818 0.00003 0.00000 0.18599 0.18627 -0.91190 D36 1.14170 -0.00009 0.00000 0.17711 0.17776 1.31946 D37 -3.03092 0.00001 0.00000 0.16900 0.17057 -2.86035 D38 3.07573 -0.00005 0.00000 0.14241 0.14010 -3.06736 D39 -0.96758 -0.00017 0.00000 0.13353 0.13159 -0.83599 D40 1.14299 -0.00007 0.00000 0.12542 0.12440 1.26738 D41 1.00962 0.00025 0.00000 0.17370 0.17121 1.18084 D42 -3.03369 0.00013 0.00000 0.16481 0.16270 -2.87098 D43 -0.92312 0.00023 0.00000 0.15670 0.15551 -0.76761 D44 2.74688 0.00020 0.00000 -0.01002 -0.01077 2.73611 D45 -1.52128 0.00012 0.00000 -0.01640 -0.01703 -1.53831 D46 0.57858 0.00035 0.00000 0.00748 0.00781 0.58640 D47 1.03196 -0.00029 0.00000 -0.04849 -0.04675 0.98521 D48 3.04699 -0.00036 0.00000 -0.05487 -0.05301 2.99397 D49 -1.13634 -0.00014 0.00000 -0.03099 -0.02817 -1.16451 D50 -0.77456 0.00005 0.00000 -0.04013 -0.04054 -0.81510 D51 1.24046 -0.00003 0.00000 -0.04651 -0.04680 1.19366 D52 -2.94286 0.00020 0.00000 -0.02263 -0.02196 -2.96482 D53 0.06795 -0.00080 0.00000 -0.19912 -0.20021 -0.13226 D54 -1.73547 -0.00071 0.00000 -0.20640 -0.20545 -1.94092 D55 1.88179 -0.00057 0.00000 -0.11844 -0.11792 1.76387 D56 1.85236 -0.00049 0.00000 -0.20353 -0.20522 1.64714 D57 0.04895 -0.00040 0.00000 -0.21081 -0.21046 -0.16152 D58 -2.61698 -0.00026 0.00000 -0.12285 -0.12293 -2.73991 D59 -1.81848 0.00010 0.00000 -0.13257 -0.13426 -1.95274 D60 2.66129 0.00019 0.00000 -0.13985 -0.13950 2.52179 D61 -0.00464 0.00033 0.00000 -0.05189 -0.05197 -0.05661 D62 -1.93030 -0.00082 0.00000 -0.01949 -0.01329 -1.94359 D63 1.21709 -0.00050 0.00000 -0.00216 0.00245 1.21954 D64 2.67607 -0.00005 0.00000 0.03054 0.03261 2.70868 D65 -0.45972 0.00027 0.00000 0.04787 0.04835 -0.41137 D66 0.02195 -0.00032 0.00000 -0.01432 -0.01540 0.00655 D67 -3.11384 0.00000 0.00000 0.00301 0.00034 -3.11350 D68 1.92463 -0.00014 0.00000 0.12762 0.12200 2.04663 D69 -1.22586 0.00017 0.00000 0.20779 0.20324 -1.02262 D70 -0.01407 -0.00024 0.00000 0.10196 0.10298 0.08891 D71 3.11863 0.00008 0.00000 0.18213 0.18422 -2.98034 D72 -2.71218 -0.00005 0.00000 0.18294 0.18185 -2.53032 D73 0.42052 0.00026 0.00000 0.26311 0.26309 0.68361 D74 -0.00499 0.00009 0.00000 -0.00321 -0.00312 -0.00810 D75 2.16281 -0.00011 0.00000 -0.01493 -0.01541 2.14740 D76 -2.09873 0.00028 0.00000 0.00622 0.00564 -2.09309 D77 -2.17553 0.00016 0.00000 0.00725 0.00804 -2.16749 D78 -0.00774 -0.00004 0.00000 -0.00447 -0.00425 -0.01199 D79 2.01391 0.00036 0.00000 0.01669 0.01680 2.03071 D80 2.07331 0.00039 0.00000 0.02632 0.02681 2.10012 D81 -2.04208 0.00019 0.00000 0.01460 0.01452 -2.02756 D82 -0.02043 0.00058 0.00000 0.03576 0.03557 0.01514 D83 -0.03079 0.00019 0.00000 0.07846 0.08026 0.04947 D84 3.10622 -0.00007 0.00000 0.06476 0.06778 -3.10919 D85 0.02778 0.00004 0.00000 -0.11029 -0.11307 -0.08529 D86 -3.10678 -0.00021 0.00000 -0.17370 -0.17686 2.99954 Item Value Threshold Converged? Maximum Force 0.004800 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.686404 0.001800 NO RMS Displacement 0.116709 0.001200 NO Predicted change in Energy=-2.149501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343215 -0.726106 -0.632973 2 6 0 -1.352170 -1.355193 0.172645 3 6 0 -1.452007 1.372554 0.090802 4 6 0 -2.373277 0.673497 -0.661788 5 1 0 -2.940928 -1.312092 -1.342537 6 1 0 -3.017017 1.195774 -1.384775 7 6 0 0.254569 -0.676397 -1.095660 8 1 0 -0.174836 -1.254163 -1.917336 9 6 0 0.297359 0.727894 -1.032149 10 1 0 0.041502 1.410709 -1.846416 11 1 0 -1.333217 2.463014 -0.007719 12 1 0 -1.180732 -2.439825 0.084465 13 6 0 -1.014655 0.805273 1.404012 14 1 0 -0.009526 1.220086 1.685861 15 1 0 -1.733961 1.171393 2.188370 16 6 0 -0.952942 -0.705994 1.449272 17 1 0 0.087070 -1.018794 1.741120 18 1 0 -1.650032 -1.097117 2.241966 19 6 0 1.379124 -1.201279 -0.278175 20 6 0 1.406325 1.072856 -0.106189 21 8 0 2.077244 -0.109395 0.272456 22 8 0 1.808549 -2.312579 -0.016888 23 8 0 1.802107 2.099684 0.422317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423707 0.000000 3 C 2.392170 2.730801 0.000000 4 C 1.400222 2.419611 1.379787 0.000000 5 H 1.097325 2.195857 3.388019 2.174445 0.000000 6 H 2.170908 3.421214 2.158202 1.099948 2.509376 7 C 2.639135 2.156612 2.918612 2.985972 3.267455 8 H 2.574937 2.400905 3.544493 3.182045 2.825777 9 C 3.040738 2.917487 2.176439 2.696742 3.839842 10 H 3.424222 3.697181 2.446393 2.788903 4.069696 11 H 3.403164 3.822512 1.101326 2.170692 4.314847 12 H 2.191556 1.101632 3.822024 3.416406 2.531088 13 C 2.873935 2.509540 1.495863 2.476035 3.967026 14 H 3.822402 3.274840 2.155971 3.376023 4.916934 15 H 3.454225 3.254620 2.125972 2.963111 4.482385 16 C 2.503799 1.486815 2.532760 2.894291 3.480466 17 H 3.410025 2.155154 3.287987 3.832900 4.331713 18 H 2.980507 2.106517 3.281158 3.477059 3.815926 19 C 3.769281 2.772525 3.843964 4.212179 4.450617 20 C 4.191995 3.685440 2.880745 3.841038 5.110298 21 O 4.554184 3.650049 3.832073 4.614419 5.407100 22 O 4.487048 3.307969 4.921690 5.178823 5.031486 23 O 5.126639 4.684867 3.350803 4.543471 6.103385 6 7 8 9 10 6 H 0.000000 7 C 3.780462 0.000000 8 H 3.789961 1.092408 0.000000 9 C 3.365760 1.406378 2.221503 0.000000 10 H 3.100620 2.228238 2.674579 1.093037 0.000000 11 H 2.517412 3.682469 4.336575 2.592079 2.525471 12 H 4.329918 2.561730 2.534724 3.669608 4.477585 13 C 3.455326 3.170904 3.997239 2.768076 3.470923 14 H 4.298185 3.376870 4.374044 2.779210 3.537785 15 H 3.796603 4.260684 5.017072 3.833365 4.414639 16 C 3.988603 2.817027 3.498569 3.126778 4.041153 17 H 4.930607 2.862273 3.675362 3.284229 4.333010 18 H 4.503248 3.865780 4.415954 4.224076 5.085798 19 C 5.128009 1.486070 2.259300 2.336750 3.327325 20 C 4.606067 2.316351 3.345944 1.485331 2.237249 21 O 5.513744 2.348483 3.343284 2.360305 3.308260 22 O 6.120927 2.501138 2.943767 3.543858 4.509158 23 O 5.225571 3.522180 4.542089 2.502308 2.953231 11 12 13 14 15 11 H 0.000000 12 H 4.906075 0.000000 13 C 2.200584 3.507056 0.000000 14 H 2.482989 4.163069 1.123296 0.000000 15 H 2.579086 4.215848 1.125461 1.796819 0.000000 16 C 3.508567 2.218278 1.513203 2.157729 2.163525 17 H 4.147124 2.524114 2.157466 2.241645 2.883246 18 H 4.223267 2.584167 2.173696 2.893085 2.270695 19 C 4.566944 2.866769 3.547700 3.413033 4.626522 20 C 3.073650 4.366708 2.865912 2.288614 3.890515 21 O 4.281008 4.010068 3.417145 2.849534 4.453810 22 O 5.716385 2.993704 4.439644 4.322554 5.436046 23 O 3.185466 5.442298 3.251673 2.377447 4.060104 16 17 18 19 20 16 C 0.000000 17 H 1.124564 0.000000 18 H 1.125733 1.809560 0.000000 19 C 2.944132 2.404216 3.941794 0.000000 20 C 3.339148 3.086743 4.423113 2.280791 0.000000 21 O 3.304974 2.635293 4.329798 1.408110 1.411107 22 O 3.515192 2.779921 4.305990 1.219699 3.410415 23 O 4.064082 3.795458 5.044593 3.400876 1.220794 21 22 23 21 O 0.000000 22 O 2.238289 0.000000 23 O 2.231186 4.434073 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.252490 0.953556 -0.523398 2 6 0 1.196280 1.412748 0.313562 3 6 0 1.528712 -1.274613 -0.039780 4 6 0 2.401722 -0.428423 -0.692181 5 1 0 2.811932 1.656573 -1.153409 6 1 0 3.101289 -0.818847 -1.445878 7 6 0 -0.322292 0.737687 -1.060922 8 1 0 0.072343 1.430197 -1.807948 9 6 0 -0.247020 -0.664425 -1.140385 10 1 0 0.081515 -1.236584 -2.011838 11 1 0 1.504777 -2.355250 -0.250897 12 1 0 0.935185 2.482861 0.330329 13 6 0 1.019535 -0.883180 1.311192 14 1 0 0.047962 -1.406170 1.521721 15 1 0 1.752023 -1.267379 2.074419 16 6 0 0.828982 0.605192 1.506694 17 1 0 -0.239258 0.799579 1.799477 18 1 0 1.474941 0.968956 2.353858 19 6 0 -1.502895 1.081359 -0.226374 20 6 0 -1.340402 -1.192878 -0.285129 21 8 0 -2.116379 -0.115104 0.191825 22 8 0 -2.030009 2.120756 0.133446 23 8 0 -1.657784 -2.297660 0.126040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2316515 0.8864942 0.6760512 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 471.3028787375 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) = -0.467397559287E-01 A.U. after 16 cycles Convg = 0.4769D-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 0.020341307 -0.005464227 0.014352882 2 6 -0.019692179 0.015149390 -0.019394912 3 6 0.014130892 0.002113071 0.015689354 4 6 -0.009161745 -0.014386159 -0.011050856 5 1 -0.000479921 -0.000682142 0.000745742 6 1 -0.000487074 -0.000415432 -0.000679731 7 6 -0.007605995 -0.008423681 -0.001563342 8 1 0.002910713 -0.001292175 -0.001514446 9 6 -0.001596980 0.005092647 -0.002191663 10 1 -0.003005166 0.000443293 0.001216241 11 1 0.000598384 0.000081705 -0.001869618 12 1 0.000318951 0.000898159 0.000431138 13 6 -0.001352432 0.007312336 0.001864683 14 1 -0.000964235 0.002263114 0.002608517 15 1 -0.000878618 0.000329594 -0.000201917 16 6 -0.000785591 -0.005407866 -0.001284434 17 1 -0.000674928 -0.002274869 0.000848709 18 1 0.000629871 0.000794922 0.001388643 19 6 0.001174824 0.002287233 -0.003936048 20 6 0.002019903 0.001331976 0.003111227 21 8 0.000506450 -0.000405755 0.003531667 22 8 0.000534086 -0.000809129 0.000974597 23 8 0.003519485 0.001463996 -0.003076433 ------------------------------------------------------------------- Cartesian Forces: Max 0.020341307 RMS 0.006472860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025140656 RMS 0.003060257 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 --- -0.08834 -0.00162 0.00392 0.00795 0.01008 Eigenvalues --- 0.01116 0.01328 0.01361 0.01843 0.01937 Eigenvalues --- 0.02069 0.02299 0.02699 0.02866 0.03003 Eigenvalues --- 0.03113 0.03279 0.03530 0.03688 0.03725 Eigenvalues --- 0.03884 0.04000 0.04300 0.04533 0.05070 Eigenvalues --- 0.05999 0.06146 0.06647 0.06775 0.07549 Eigenvalues --- 0.08665 0.10510 0.10943 0.11053 0.11467 Eigenvalues --- 0.12291 0.13519 0.15056 0.16377 0.20694 Eigenvalues --- 0.24637 0.25102 0.26816 0.29538 0.30964 Eigenvalues --- 0.32674 0.33512 0.36096 0.38654 0.39663 Eigenvalues --- 0.39730 0.40375 0.40492 0.40700 0.40780 Eigenvalues --- 0.42389 0.43550 0.44368 0.46390 0.51086 Eigenvalues --- 0.85252 0.96559 0.97426 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D58 D6 1 -0.61095 -0.59131 0.14516 0.11820 0.11721 D34 D60 D64 D46 D3 1 -0.11521 -0.11444 -0.10846 0.10431 0.10163 RFO step: Lambda0=7.880267306D-05 Lambda=-7.99936624D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.854 Iteration 1 RMS(Cart)= 0.11565674 RMS(Int)= 0.00531555 Iteration 2 RMS(Cart)= 0.00713960 RMS(Int)= 0.00170428 Iteration 3 RMS(Cart)= 0.00003289 RMS(Int)= 0.00170417 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00170417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69042 -0.02514 0.00000 -0.10024 -0.10003 2.59038 R2 2.64604 -0.00647 0.00000 -0.00184 -0.00146 2.64458 R3 2.07364 0.00014 0.00000 0.00638 0.00638 2.08003 R4 4.07541 0.00018 0.00000 0.07530 0.07337 4.14878 R5 2.08178 -0.00087 0.00000 0.00385 0.00385 2.08563 R6 2.80967 0.00344 0.00000 0.03071 0.02977 2.83945 R7 2.60742 0.01428 0.00000 0.06566 0.06578 2.67320 R8 4.11287 -0.00105 0.00000 -0.04769 -0.04608 4.06679 R9 2.08120 0.00031 0.00000 0.00171 0.00171 2.08291 R10 2.82677 -0.00220 0.00000 -0.02010 -0.01938 2.80739 R11 2.07860 0.00053 0.00000 -0.00242 -0.00242 2.07618 R12 2.06435 0.00068 0.00000 -0.00154 -0.00154 2.06281 R13 2.65767 0.00564 0.00000 0.01259 0.01301 2.67067 R14 2.80827 0.00124 0.00000 -0.00380 -0.00322 2.80504 R15 2.06554 0.00007 0.00000 0.00253 0.00253 2.06807 R16 2.80687 0.00464 0.00000 0.01541 0.01491 2.82178 R17 2.12272 0.00063 0.00000 0.00175 0.00175 2.12447 R18 2.12681 0.00053 0.00000 0.00070 0.00070 2.12751 R19 2.85954 0.00558 0.00000 0.04617 0.04597 2.90551 R20 2.12512 0.00023 0.00000 0.00015 0.00015 2.12527 R21 2.12733 0.00031 0.00000 0.00001 0.00001 2.12734 R22 2.66094 0.00213 0.00000 0.00520 0.00543 2.66637 R23 2.30490 0.00113 0.00000 0.00185 0.00185 2.30675 R24 2.66660 0.00081 0.00000 -0.00387 -0.00430 2.66230 R25 2.30697 0.00104 0.00000 0.00109 0.00109 2.30805 A1 2.05812 0.00477 0.00000 0.00497 0.00372 2.06184 A2 2.10494 -0.00306 0.00000 0.00300 0.00383 2.10877 A3 2.10456 -0.00150 0.00000 -0.00662 -0.00660 2.09796 A4 1.61757 -0.00159 0.00000 -0.09363 -0.09596 1.52161 A5 2.09218 -0.00121 0.00000 0.02992 0.02750 2.11968 A6 2.07127 0.00240 0.00000 0.03820 0.03970 2.11097 A7 1.71821 -0.00110 0.00000 -0.01745 -0.01238 1.70582 A8 1.73907 0.00412 0.00000 0.05422 0.05268 1.79175 A9 2.04524 -0.00172 0.00000 -0.04330 -0.04396 2.00128 A10 1.67617 -0.00651 0.00000 -0.01803 -0.01996 1.65621 A11 2.12336 0.00147 0.00000 -0.04989 -0.04997 2.07338 A12 2.07364 -0.00102 0.00000 0.01777 0.01805 2.09169 A13 1.73192 -0.00115 0.00000 -0.01631 -0.01564 1.71628 A14 1.67662 0.00813 0.00000 0.04667 0.04546 1.72207 A15 2.00699 -0.00045 0.00000 0.02846 0.02828 2.03527 A16 2.07243 -0.00211 0.00000 -0.01303 -0.01418 2.05825 A17 2.09521 0.00026 0.00000 0.01019 0.01060 2.10580 A18 2.10448 0.00191 0.00000 0.00284 0.00331 2.10780 A19 1.55382 -0.00143 0.00000 0.05308 0.05491 1.60873 A20 1.88640 -0.00151 0.00000 -0.02330 -0.03161 1.85480 A21 1.70026 0.00471 0.00000 -0.08939 -0.08575 1.61451 A22 2.18222 0.00221 0.00000 0.01645 0.01734 2.19956 A23 2.12283 -0.00021 0.00000 0.00884 0.00908 2.13190 A24 1.88054 -0.00260 0.00000 -0.00216 -0.00418 1.87636 A25 1.86984 -0.00104 0.00000 -0.01072 -0.01672 1.85312 A26 1.58198 0.00038 0.00000 -0.04545 -0.04282 1.53916 A27 1.78203 0.00153 0.00000 0.11990 0.12006 1.90209 A28 2.19322 -0.00094 0.00000 -0.02223 -0.02356 2.16966 A29 1.85748 0.00099 0.00000 -0.00295 -0.00227 1.85521 A30 2.08759 -0.00054 0.00000 -0.00313 -0.00373 2.08386 A31 1.91968 0.00127 0.00000 0.00921 0.01017 1.92985 A32 1.87716 0.00192 0.00000 0.01544 0.01521 1.89237 A33 2.00086 -0.00589 0.00000 -0.04167 -0.04223 1.95863 A34 1.85135 -0.00167 0.00000 -0.01792 -0.01822 1.83313 A35 1.90161 0.00314 0.00000 0.02050 0.01976 1.92137 A36 1.90722 0.00147 0.00000 0.01576 0.01698 1.92420 A37 1.98171 0.00134 0.00000 0.00703 0.00473 1.98644 A38 1.92805 -0.00019 0.00000 -0.01359 -0.01361 1.91444 A39 1.86151 -0.00039 0.00000 -0.00041 0.00077 1.86228 A40 1.89999 0.00024 0.00000 0.02620 0.02677 1.92676 A41 1.92069 -0.00058 0.00000 -0.01808 -0.01718 1.90351 A42 1.86846 -0.00055 0.00000 -0.00274 -0.00301 1.86545 A43 1.89274 0.00233 0.00000 0.00862 0.00914 1.90188 A44 2.35474 -0.00047 0.00000 0.00255 0.00194 2.35669 A45 2.03553 -0.00186 0.00000 -0.01046 -0.01111 2.02442 A46 1.90464 -0.00098 0.00000 0.00516 0.00399 1.90864 A47 2.35644 0.00094 0.00000 -0.00579 -0.00567 2.35077 A48 2.02016 0.00010 0.00000 0.00335 0.00344 2.02360 A49 1.88495 0.00038 0.00000 -0.00254 -0.00290 1.88205 D1 -1.18441 -0.00336 0.00000 -0.03834 -0.03235 -1.21676 D2 -2.95294 -0.00093 0.00000 0.03284 0.03716 -2.91578 D3 0.60482 0.00088 0.00000 -0.02282 -0.02247 0.58235 D4 1.76961 -0.00226 0.00000 -0.03096 -0.02730 1.74231 D5 0.00108 0.00018 0.00000 0.04021 0.04221 0.04328 D6 -2.72434 0.00199 0.00000 -0.01545 -0.01743 -2.74177 D7 -0.00498 -0.00040 0.00000 -0.01388 -0.01335 -0.01834 D8 2.97826 0.00015 0.00000 -0.01365 -0.01498 2.96328 D9 -2.95905 -0.00133 0.00000 -0.02234 -0.01953 -2.97858 D10 0.02420 -0.00078 0.00000 -0.02211 -0.02115 0.00304 D11 -1.08679 0.00131 0.00000 0.17969 0.17855 -0.90824 D12 1.12552 0.00278 0.00000 0.21315 0.21116 1.33668 D13 3.07087 0.00144 0.00000 0.16862 0.16915 -3.04316 D14 1.02041 -0.00040 0.00000 0.18897 0.18956 1.20997 D15 -3.05047 0.00107 0.00000 0.22243 0.22218 -2.82830 D16 -1.10512 -0.00027 0.00000 0.17789 0.18016 -0.92495 D17 3.10753 -0.00141 0.00000 0.15315 0.15365 -3.02200 D18 -0.96335 0.00006 0.00000 0.18661 0.18626 -0.77709 D19 0.98201 -0.00128 0.00000 0.14208 0.14425 1.12626 D20 -0.56740 -0.00145 0.00000 0.06103 0.06154 -0.50586 D21 -2.70749 -0.00259 0.00000 0.03195 0.03341 -2.67408 D22 1.55103 -0.00162 0.00000 0.04243 0.04346 1.59449 D23 1.15090 -0.00032 0.00000 -0.00728 -0.00995 1.14095 D24 -0.98919 -0.00146 0.00000 -0.03635 -0.03809 -1.02728 D25 -3.01386 -0.00049 0.00000 -0.02588 -0.02803 -3.04189 D26 2.97926 0.00023 0.00000 -0.00987 -0.00970 2.96956 D27 0.83917 -0.00091 0.00000 -0.03895 -0.03783 0.80133 D28 -1.18550 0.00006 0.00000 -0.02847 -0.02778 -1.21328 D29 1.15363 0.00391 0.00000 0.03771 0.03417 1.18780 D30 -1.82875 0.00352 0.00000 0.03680 0.03512 -1.79363 D31 2.98201 -0.00141 0.00000 -0.00753 -0.00867 2.97334 D32 -0.00037 -0.00180 0.00000 -0.00843 -0.00772 -0.00809 D33 -0.59754 -0.00155 0.00000 -0.00969 -0.01087 -0.60840 D34 2.70328 -0.00194 0.00000 -0.01060 -0.00992 2.69335 D35 -0.91190 0.00143 0.00000 0.15634 0.15711 -0.75479 D36 1.31946 0.00030 0.00000 0.11155 0.11288 1.43234 D37 -2.86035 0.00006 0.00000 0.11342 0.11369 -2.74666 D38 -3.06736 0.00189 0.00000 0.21683 0.21682 -2.85053 D39 -0.83599 0.00077 0.00000 0.17203 0.17260 -0.66339 D40 1.26738 0.00052 0.00000 0.17390 0.17340 1.44079 D41 1.18084 0.00068 0.00000 0.17974 0.18003 1.36086 D42 -2.87098 -0.00045 0.00000 0.13495 0.13580 -2.73518 D43 -0.76761 -0.00069 0.00000 0.13682 0.13661 -0.63100 D44 2.73611 -0.00061 0.00000 0.04599 0.04586 2.78197 D45 -1.53831 -0.00087 0.00000 0.03804 0.03803 -1.50028 D46 0.58640 -0.00143 0.00000 0.04225 0.04290 0.62930 D47 0.98521 0.00245 0.00000 0.03623 0.03790 1.02311 D48 2.99397 0.00219 0.00000 0.02828 0.03008 3.02405 D49 -1.16451 0.00163 0.00000 0.03248 0.03495 -1.12956 D50 -0.81510 -0.00025 0.00000 0.02487 0.02464 -0.79046 D51 1.19366 -0.00051 0.00000 0.01692 0.01682 1.21048 D52 -2.96482 -0.00107 0.00000 0.02112 0.02169 -2.94313 D53 -0.13226 0.00275 0.00000 -0.18725 -0.18317 -0.31543 D54 -1.94092 0.00356 0.00000 -0.10738 -0.10407 -2.04499 D55 1.76387 0.00446 0.00000 -0.05797 -0.05552 1.70835 D56 1.64714 0.00074 0.00000 -0.12793 -0.12759 1.51955 D57 -0.16152 0.00155 0.00000 -0.04806 -0.04849 -0.21001 D58 -2.73991 0.00246 0.00000 0.00134 0.00006 -2.73986 D59 -1.95274 -0.00086 0.00000 -0.07567 -0.07376 -2.02650 D60 2.52179 -0.00005 0.00000 0.00420 0.00534 2.52713 D61 -0.05661 0.00085 0.00000 0.05361 0.05389 -0.00272 D62 -1.94359 0.00026 0.00000 0.03770 0.04168 -1.90191 D63 1.21954 0.00017 0.00000 -0.00620 -0.00287 1.21667 D64 2.70868 -0.00095 0.00000 0.02911 0.02940 2.73808 D65 -0.41137 -0.00104 0.00000 -0.01478 -0.01515 -0.42652 D66 0.00655 -0.00021 0.00000 -0.02356 -0.02470 -0.01814 D67 -3.11350 -0.00030 0.00000 -0.06746 -0.06925 3.10044 D68 2.04663 -0.00137 0.00000 -0.03047 -0.03329 2.01334 D69 -1.02262 -0.00251 0.00000 -0.08136 -0.08368 -1.10630 D70 0.08891 -0.00120 0.00000 -0.06628 -0.06608 0.02283 D71 -2.98034 -0.00233 0.00000 -0.11717 -0.11647 -3.09680 D72 -2.53032 -0.00016 0.00000 -0.01307 -0.01270 -2.54302 D73 0.68361 -0.00130 0.00000 -0.06396 -0.06308 0.62053 D74 -0.00810 -0.00119 0.00000 -0.08138 -0.08042 -0.08852 D75 2.14740 -0.00032 0.00000 -0.07446 -0.07434 2.07305 D76 -2.09309 -0.00118 0.00000 -0.07276 -0.07243 -2.16552 D77 -2.16749 -0.00107 0.00000 -0.07952 -0.07845 -2.24594 D78 -0.01199 -0.00020 0.00000 -0.07260 -0.07238 -0.08437 D79 2.03071 -0.00106 0.00000 -0.07090 -0.07046 1.96025 D80 2.10012 -0.00162 0.00000 -0.07807 -0.07730 2.02282 D81 -2.02756 -0.00075 0.00000 -0.07115 -0.07122 -2.09879 D82 0.01514 -0.00161 0.00000 -0.06946 -0.06931 -0.05417 D83 0.04947 -0.00051 0.00000 -0.01830 -0.01708 0.03239 D84 -3.10919 -0.00043 0.00000 0.01660 0.01807 -3.09111 D85 -0.08529 0.00113 0.00000 0.05192 0.05106 -0.03423 D86 2.99954 0.00207 0.00000 0.09140 0.09046 3.09000 Item Value Threshold Converged? Maximum Force 0.025141 0.000450 NO RMS Force 0.003060 0.000300 NO Maximum Displacement 0.423681 0.001800 NO RMS Displacement 0.117375 0.001200 NO Predicted change in Energy=-6.076443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.254492 -0.805462 -0.613603 2 6 0 -1.313771 -1.336669 0.230124 3 6 0 -1.476538 1.363886 0.095430 4 6 0 -2.346384 0.587908 -0.706012 5 1 0 -2.799185 -1.444730 -1.325075 6 1 0 -2.962745 1.058230 -1.484452 7 6 0 0.204201 -0.605464 -1.177374 8 1 0 -0.288463 -1.087624 -2.023767 9 6 0 0.308438 0.786966 -0.959257 10 1 0 0.070117 1.548291 -1.708423 11 1 0 -1.421354 2.450725 -0.079634 12 1 0 -1.046634 -2.406912 0.193978 13 6 0 -1.099083 0.888210 1.451266 14 1 0 -0.152633 1.387594 1.795834 15 1 0 -1.888861 1.225392 2.179315 16 6 0 -0.940617 -0.640075 1.508103 17 1 0 0.111294 -0.914594 1.796100 18 1 0 -1.616580 -1.050263 2.309420 19 6 0 1.306953 -1.258542 -0.428531 20 6 0 1.486855 0.983694 -0.063526 21 8 0 2.077870 -0.265214 0.211669 22 8 0 1.658816 -2.412283 -0.241090 23 8 0 2.008129 1.950735 0.470186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370771 0.000000 3 C 2.411226 2.708807 0.000000 4 C 1.399451 2.376266 1.414596 0.000000 5 H 1.100703 2.153318 3.414023 2.172530 0.000000 6 H 2.175627 3.375564 2.190494 1.098669 2.513357 7 C 2.530417 2.195439 2.885005 2.855136 3.121941 8 H 2.435867 2.488635 3.451437 2.962924 2.630480 9 C 3.037090 2.925067 2.152055 2.674292 3.843386 10 H 3.484623 3.741137 2.383282 2.786869 4.163896 11 H 3.403234 3.801563 1.102231 2.172123 4.315567 12 H 2.162348 1.103670 3.796504 3.386484 2.510926 13 C 2.909841 2.547031 1.485608 2.509938 4.005125 14 H 3.877201 3.349821 2.155148 3.422174 4.976582 15 H 3.472527 3.270204 2.128795 2.990121 4.498776 16 C 2.501051 1.502570 2.509724 2.895933 3.482620 17 H 3.378686 2.158990 3.256526 3.815529 4.300426 18 H 3.001820 2.120659 3.278640 3.508425 3.842357 19 C 3.594916 2.703354 3.859985 4.102833 4.206998 20 C 4.183461 3.648811 2.991908 3.906809 5.085164 21 O 4.443231 3.556907 3.911687 4.598258 5.247715 22 O 4.246718 3.196132 4.919669 5.025826 4.688812 23 O 5.190487 4.679709 3.553553 4.711955 6.153244 6 7 8 9 10 6 H 0.000000 7 C 3.590505 0.000000 8 H 3.470927 1.091593 0.000000 9 C 3.324163 1.413260 2.236863 0.000000 10 H 3.080354 2.222308 2.678818 1.094377 0.000000 11 H 2.507677 3.631495 4.193210 2.556172 2.385755 12 H 4.300677 2.586583 2.689561 3.656095 4.528785 13 C 3.481463 3.292318 4.078832 2.793204 3.433128 14 H 4.331915 3.597162 4.553515 2.857248 3.515005 15 H 3.821565 4.358934 5.057392 3.856291 4.365360 16 C 3.991069 2.919519 3.619351 3.111985 4.019523 17 H 4.909560 2.990944 3.844623 3.244406 4.283595 18 H 4.544378 3.958639 4.532306 4.214897 5.073509 19 C 4.971190 1.484365 2.262596 2.337265 3.323582 20 C 4.671567 2.326217 3.359264 1.493219 2.243124 21 O 5.480523 2.357084 3.357538 2.368341 3.317623 22 O 5.911788 2.501425 2.953736 3.546051 4.512558 23 O 5.415419 3.535925 4.552555 2.507312 2.943499 11 12 13 14 15 11 H 0.000000 12 H 4.879746 0.000000 13 C 2.211101 3.527230 0.000000 14 H 2.501456 4.214671 1.124224 0.000000 15 H 2.612060 4.224280 1.125832 1.785457 0.000000 16 C 3.507858 2.204512 1.537530 2.194345 2.197649 17 H 4.146416 2.476813 2.198642 2.317268 2.954153 18 H 4.242949 2.576903 2.182180 2.889647 2.295577 19 C 4.617797 2.691774 3.732450 3.752362 4.814978 20 C 3.257318 4.240412 2.998464 2.511628 4.060076 21 O 4.439116 3.788101 3.600002 3.196325 4.672097 22 O 5.758678 2.740214 4.622048 4.676481 5.628237 23 O 3.509080 5.328880 3.427279 2.596798 4.316685 16 17 18 19 20 16 C 0.000000 17 H 1.124642 0.000000 18 H 1.125740 1.807609 0.000000 19 C 3.030614 2.548899 4.010835 0.000000 20 C 3.316514 2.992303 4.404448 2.278863 0.000000 21 O 3.306437 2.607593 4.320396 1.410982 1.408830 22 O 3.599645 2.964463 4.369029 1.220680 3.404962 23 O 4.060131 3.683225 5.052453 3.405701 1.221369 21 22 23 21 O 0.000000 22 O 2.233944 0.000000 23 O 2.232067 4.434395 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.135393 1.058960 -0.472093 2 6 0 1.163408 1.332685 0.454909 3 6 0 1.573365 -1.267914 -0.182628 4 6 0 2.354415 -0.277821 -0.823532 5 1 0 2.606861 1.868008 -1.050631 6 1 0 2.998904 -0.534676 -1.675432 7 6 0 -0.303079 0.737297 -1.066564 8 1 0 0.128939 1.412963 -1.807111 9 6 0 -0.274338 -0.674906 -1.113046 10 1 0 0.021214 -1.257354 -1.991149 11 1 0 1.616225 -2.303341 -0.558083 12 1 0 0.797748 2.360954 0.619358 13 6 0 1.175647 -1.091016 1.237780 14 1 0 0.285262 -1.732631 1.481551 15 1 0 2.005030 -1.482249 1.890895 16 6 0 0.877271 0.378078 1.579439 17 1 0 -0.190704 0.493936 1.912344 18 1 0 1.525322 0.693376 2.444255 19 6 0 -1.449211 1.132661 -0.210172 20 6 0 -1.414701 -1.145115 -0.271511 21 8 0 -2.114272 -0.030624 0.231790 22 8 0 -1.903309 2.192933 0.189429 23 8 0 -1.835396 -2.239363 0.071094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2134189 0.8813509 0.6755392 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1878930472 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) = -0.453994632655E-01 A.U. after 16 cycles Convg = 0.4266D-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 -0.018286228 0.012894073 -0.012643916 2 6 0.017406620 -0.006625805 0.022805117 3 6 -0.014611939 -0.008903112 -0.012196909 4 6 0.010201925 0.011433981 0.013119611 5 1 -0.000799111 0.000349623 -0.000283597 6 1 0.000745743 0.000114194 0.000586225 7 6 0.005670524 0.002553941 0.005011067 8 1 0.002394210 -0.000758087 -0.000452871 9 6 0.002763297 -0.005753125 -0.007970386 10 1 -0.001211194 0.001255376 0.001584231 11 1 0.001021977 -0.000255003 0.000796052 12 1 -0.000808001 -0.000451787 -0.000160423 13 6 0.003465424 -0.011142986 -0.000554889 14 1 0.000928853 -0.001036258 -0.001458827 15 1 -0.001221895 -0.002445591 -0.001360677 16 6 -0.003600430 0.005124437 -0.006413519 17 1 -0.000904611 0.001491975 -0.000945025 18 1 0.000800245 0.000689167 -0.000162738 19 6 0.001283574 0.000917739 -0.000118173 20 6 -0.003590192 0.002744874 0.003755051 21 8 -0.002067519 -0.000243441 -0.000073258 22 8 0.000623873 -0.000605240 -0.000768366 23 8 -0.000205145 -0.001348945 -0.002093782 ------------------------------------------------------------------- Cartesian Forces: Max 0.022805117 RMS 0.006420886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022294270 RMS 0.003056289 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 --- -0.08838 -0.00330 0.00512 0.00777 0.01007 Eigenvalues --- 0.01140 0.01332 0.01376 0.01842 0.01948 Eigenvalues --- 0.02070 0.02301 0.02733 0.02853 0.02998 Eigenvalues --- 0.03142 0.03258 0.03525 0.03682 0.03686 Eigenvalues --- 0.03893 0.04035 0.04287 0.04600 0.05123 Eigenvalues --- 0.06008 0.06132 0.06639 0.06763 0.07587 Eigenvalues --- 0.08680 0.10490 0.10937 0.11034 0.11456 Eigenvalues --- 0.12219 0.13502 0.14946 0.16391 0.20856 Eigenvalues --- 0.24472 0.25060 0.27048 0.29453 0.30936 Eigenvalues --- 0.32946 0.34437 0.36390 0.38648 0.39664 Eigenvalues --- 0.39730 0.40377 0.40487 0.40723 0.40776 Eigenvalues --- 0.42775 0.43542 0.44411 0.46357 0.51066 Eigenvalues --- 0.84784 0.96558 0.97428 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D6 D58 1 -0.61339 -0.58547 0.14428 0.11857 0.11822 D34 D60 D64 D3 D33 1 -0.11512 -0.11436 -0.11037 0.10347 -0.10131 RFO step: Lambda0=1.722640866D-04 Lambda=-6.77061678D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11080698 RMS(Int)= 0.00435640 Iteration 2 RMS(Cart)= 0.00583287 RMS(Int)= 0.00166291 Iteration 3 RMS(Cart)= 0.00001311 RMS(Int)= 0.00166289 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00166289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59038 0.02229 0.00000 0.03392 0.03413 2.62451 R2 2.64458 -0.00170 0.00000 -0.00361 -0.00372 2.64086 R3 2.08003 0.00038 0.00000 -0.00173 -0.00173 2.07829 R4 4.14878 0.00387 0.00000 -0.02862 -0.02897 4.11981 R5 2.08563 0.00025 0.00000 -0.00160 -0.00160 2.08403 R6 2.83945 -0.01020 0.00000 -0.01893 -0.01909 2.82035 R7 2.67320 -0.01854 0.00000 -0.02833 -0.02865 2.64455 R8 4.06679 0.00139 0.00000 0.02777 0.02779 4.09459 R9 2.08291 -0.00033 0.00000 0.00000 0.00000 2.08292 R10 2.80739 -0.00028 0.00000 0.00513 0.00573 2.81312 R11 2.07618 -0.00078 0.00000 0.00114 0.00114 2.07733 R12 2.06281 -0.00039 0.00000 0.00157 0.00157 2.06439 R13 2.67067 -0.00373 0.00000 -0.00254 -0.00283 2.66784 R14 2.80504 -0.00052 0.00000 0.00465 0.00508 2.81012 R15 2.06807 0.00005 0.00000 -0.00206 -0.00206 2.06601 R16 2.82178 -0.00188 0.00000 -0.00531 -0.00571 2.81607 R17 2.12447 -0.00013 0.00000 -0.00037 -0.00037 2.12411 R18 2.12751 -0.00076 0.00000 0.00012 0.00012 2.12764 R19 2.90551 -0.01140 0.00000 -0.02213 -0.02157 2.88394 R20 2.12527 -0.00145 0.00000 -0.00095 -0.00095 2.12431 R21 2.12734 -0.00085 0.00000 0.00034 0.00034 2.12768 R22 2.66637 -0.00136 0.00000 -0.00224 -0.00204 2.66433 R23 2.30675 0.00063 0.00000 -0.00030 -0.00030 2.30645 R24 2.66230 -0.00011 0.00000 0.00159 0.00130 2.66360 R25 2.30805 -0.00207 0.00000 -0.00123 -0.00123 2.30682 A1 2.06184 -0.00442 0.00000 -0.00076 -0.00115 2.06069 A2 2.10877 0.00300 0.00000 -0.00109 -0.00083 2.10794 A3 2.09796 0.00137 0.00000 0.00250 0.00235 2.10030 A4 1.52161 0.00231 0.00000 0.06583 0.06458 1.58619 A5 2.11968 0.00254 0.00000 -0.00844 -0.00952 2.11016 A6 2.11097 -0.00347 0.00000 -0.02031 -0.01960 2.09137 A7 1.70582 -0.00011 0.00000 -0.00416 -0.00094 1.70489 A8 1.79175 -0.00196 0.00000 -0.02511 -0.02735 1.76440 A9 2.00128 0.00084 0.00000 0.01490 0.01468 2.01595 A10 1.65621 0.00601 0.00000 -0.01697 -0.01833 1.63787 A11 2.07338 -0.00191 0.00000 0.01857 0.01834 2.09172 A12 2.09169 0.00054 0.00000 -0.00303 -0.00252 2.08916 A13 1.71628 -0.00006 0.00000 -0.00759 -0.00462 1.71166 A14 1.72207 -0.00573 0.00000 0.00827 0.00611 1.72818 A15 2.03527 0.00121 0.00000 -0.00833 -0.00844 2.02683 A16 2.05825 0.00269 0.00000 0.00585 0.00499 2.06324 A17 2.10580 -0.00078 0.00000 -0.00486 -0.00468 2.10113 A18 2.10780 -0.00189 0.00000 -0.00141 -0.00097 2.10682 A19 1.60873 0.00257 0.00000 -0.03370 -0.03092 1.57781 A20 1.85480 -0.00168 0.00000 0.02472 0.01683 1.87162 A21 1.61451 -0.00076 0.00000 0.07796 0.08157 1.69609 A22 2.19956 -0.00150 0.00000 -0.00482 -0.00414 2.19542 A23 2.13190 -0.00050 0.00000 -0.01627 -0.01705 2.11485 A24 1.87636 0.00182 0.00000 -0.00363 -0.00501 1.87136 A25 1.85312 0.00091 0.00000 0.02625 0.01884 1.87196 A26 1.53916 -0.00101 0.00000 0.01326 0.01632 1.55549 A27 1.90209 -0.00141 0.00000 -0.09932 -0.09711 1.80497 A28 2.16966 0.00197 0.00000 0.01744 0.01702 2.18668 A29 1.85521 -0.00056 0.00000 0.00570 0.00708 1.86229 A30 2.08386 -0.00040 0.00000 0.01052 0.00839 2.09225 A31 1.92985 -0.00082 0.00000 -0.00474 -0.00423 1.92563 A32 1.89237 -0.00182 0.00000 -0.00997 -0.00990 1.88246 A33 1.95863 0.00430 0.00000 0.01591 0.01500 1.97363 A34 1.83313 0.00201 0.00000 0.01294 0.01280 1.84593 A35 1.92137 -0.00202 0.00000 0.00007 -0.00075 1.92062 A36 1.92420 -0.00186 0.00000 -0.01487 -0.01344 1.91075 A37 1.98644 0.00014 0.00000 0.00178 0.00012 1.98656 A38 1.91444 -0.00057 0.00000 0.00441 0.00476 1.91920 A39 1.86228 0.00122 0.00000 0.00492 0.00561 1.86789 A40 1.92676 0.00002 0.00000 -0.00696 -0.00719 1.91957 A41 1.90351 -0.00101 0.00000 -0.00161 -0.00040 1.90310 A42 1.86545 0.00025 0.00000 -0.00245 -0.00274 1.86271 A43 1.90188 -0.00154 0.00000 -0.00073 -0.00012 1.90176 A44 2.35669 0.00059 0.00000 -0.00125 -0.00162 2.35507 A45 2.02442 0.00093 0.00000 0.00232 0.00193 2.02636 A46 1.90864 0.00017 0.00000 -0.00316 -0.00374 1.90489 A47 2.35077 -0.00031 0.00000 0.00251 0.00281 2.35358 A48 2.02360 0.00016 0.00000 0.00072 0.00097 2.02458 A49 1.88205 0.00010 0.00000 0.00223 0.00209 1.88414 D1 -1.21676 0.00124 0.00000 0.00598 0.01061 -1.20615 D2 -2.91578 -0.00011 0.00000 -0.02907 -0.02696 -2.94274 D3 0.58235 0.00003 0.00000 0.01459 0.01502 0.59737 D4 1.74231 0.00102 0.00000 0.01025 0.01313 1.75544 D5 0.04328 -0.00033 0.00000 -0.02480 -0.02444 0.01884 D6 -2.74177 -0.00019 0.00000 0.01885 0.01754 -2.72423 D7 -0.01834 0.00005 0.00000 0.01164 0.01170 -0.00663 D8 2.96328 0.00005 0.00000 0.00854 0.00703 2.97032 D9 -2.97858 0.00009 0.00000 0.00779 0.00954 -2.96903 D10 0.00304 0.00008 0.00000 0.00469 0.00487 0.00792 D11 -0.90824 -0.00357 0.00000 -0.17441 -0.17426 -1.08250 D12 1.33668 -0.00462 0.00000 -0.18626 -0.18665 1.15003 D13 -3.04316 -0.00320 0.00000 -0.16119 -0.16003 3.08000 D14 1.20997 -0.00071 0.00000 -0.17455 -0.17437 1.03559 D15 -2.82830 -0.00177 0.00000 -0.18639 -0.18677 -3.01506 D16 -0.92495 -0.00034 0.00000 -0.16132 -0.16014 -1.08510 D17 -3.02200 -0.00038 0.00000 -0.16689 -0.16638 3.09480 D18 -0.77709 -0.00144 0.00000 -0.17874 -0.17877 -0.95586 D19 1.12626 -0.00002 0.00000 -0.15366 -0.15215 0.97411 D20 -0.50586 0.00064 0.00000 -0.05411 -0.05424 -0.56009 D21 -2.67408 0.00095 0.00000 -0.04967 -0.04855 -2.72264 D22 1.59449 0.00029 0.00000 -0.05166 -0.05079 1.54370 D23 1.14095 0.00125 0.00000 0.00366 0.00061 1.14156 D24 -1.02728 0.00156 0.00000 0.00809 0.00630 -1.02098 D25 -3.04189 0.00090 0.00000 0.00611 0.00405 -3.03784 D26 2.96956 0.00037 0.00000 -0.00930 -0.01021 2.95935 D27 0.80133 0.00068 0.00000 -0.00486 -0.00453 0.79680 D28 -1.21328 0.00002 0.00000 -0.00685 -0.00677 -1.22005 D29 1.18780 -0.00180 0.00000 0.00709 0.00326 1.19106 D30 -1.79363 -0.00190 0.00000 0.01052 0.00830 -1.78533 D31 2.97334 0.00123 0.00000 -0.00772 -0.00932 2.96401 D32 -0.00809 0.00113 0.00000 -0.00429 -0.00429 -0.01238 D33 -0.60840 0.00115 0.00000 0.00837 0.00771 -0.60069 D34 2.69335 0.00105 0.00000 0.01180 0.01275 2.70610 D35 -0.75479 -0.00293 0.00000 -0.17038 -0.17055 -0.92534 D36 1.43234 -0.00103 0.00000 -0.14320 -0.14311 1.28923 D37 -2.74666 -0.00208 0.00000 -0.14342 -0.14302 -2.88968 D38 -2.85053 -0.00227 0.00000 -0.18435 -0.18466 -3.03519 D39 -0.66339 -0.00038 0.00000 -0.15717 -0.15722 -0.82061 D40 1.44079 -0.00143 0.00000 -0.15738 -0.15713 1.28365 D41 1.36086 -0.00209 0.00000 -0.17581 -0.17620 1.18466 D42 -2.73518 -0.00019 0.00000 -0.14863 -0.14876 -2.88395 D43 -0.63100 -0.00124 0.00000 -0.14885 -0.14868 -0.77968 D44 2.78197 0.00160 0.00000 -0.03650 -0.03724 2.74473 D45 -1.50028 0.00254 0.00000 -0.02921 -0.02980 -1.53008 D46 0.62930 0.00173 0.00000 -0.04452 -0.04396 0.58534 D47 1.02311 -0.00214 0.00000 -0.02071 -0.01865 1.00447 D48 3.02405 -0.00120 0.00000 -0.01342 -0.01121 3.01285 D49 -1.12956 -0.00201 0.00000 -0.02873 -0.02536 -1.15492 D50 -0.79046 0.00076 0.00000 -0.01419 -0.01430 -0.80476 D51 1.21048 0.00170 0.00000 -0.00690 -0.00686 1.20362 D52 -2.94313 0.00089 0.00000 -0.02221 -0.02102 -2.96415 D53 -0.31543 -0.00070 0.00000 0.19005 0.19203 -0.12340 D54 -2.04499 -0.00087 0.00000 0.14675 0.14925 -1.89574 D55 1.70835 -0.00214 0.00000 0.09163 0.09329 1.80164 D56 1.51955 0.00059 0.00000 0.16329 0.16271 1.68226 D57 -0.21001 0.00042 0.00000 0.11998 0.11993 -0.09008 D58 -2.73986 -0.00086 0.00000 0.06487 0.06397 -2.67589 D59 -2.02650 0.00013 0.00000 0.09647 0.09700 -1.92950 D60 2.52713 -0.00004 0.00000 0.05316 0.05421 2.58134 D61 -0.00272 -0.00132 0.00000 -0.00195 -0.00174 -0.00446 D62 -1.90191 0.00286 0.00000 -0.04426 -0.03924 -1.94115 D63 1.21667 0.00202 0.00000 -0.02415 -0.02009 1.19658 D64 2.73808 0.00034 0.00000 -0.05226 -0.05140 2.68668 D65 -0.42652 -0.00050 0.00000 -0.03215 -0.03225 -0.45877 D66 -0.01814 0.00109 0.00000 0.00833 0.00719 -0.01096 D67 3.10044 0.00025 0.00000 0.02844 0.02633 3.12677 D68 2.01334 0.00123 0.00000 -0.01884 -0.02342 1.98992 D69 -1.10630 0.00014 0.00000 -0.02263 -0.02641 -1.13271 D70 0.02283 0.00113 0.00000 -0.00510 -0.00430 0.01853 D71 -3.09680 0.00004 0.00000 -0.00890 -0.00729 -3.10410 D72 -2.54302 -0.00106 0.00000 -0.05998 -0.06027 -2.60329 D73 0.62053 -0.00215 0.00000 -0.06377 -0.06326 0.55727 D74 -0.08852 0.00144 0.00000 0.06874 0.06918 -0.01934 D75 2.07305 0.00081 0.00000 0.07046 0.06995 2.14300 D76 -2.16552 0.00051 0.00000 0.06249 0.06227 -2.10325 D77 -2.24594 0.00092 0.00000 0.06352 0.06446 -2.18148 D78 -0.08437 0.00029 0.00000 0.06524 0.06523 -0.01914 D79 1.96025 -0.00001 0.00000 0.05727 0.05755 2.01780 D80 2.02282 0.00073 0.00000 0.05640 0.05718 2.08000 D81 -2.09879 0.00010 0.00000 0.05812 0.05795 -2.04084 D82 -0.05417 -0.00020 0.00000 0.05015 0.05027 -0.00390 D83 0.03239 -0.00039 0.00000 -0.01144 -0.00981 0.02257 D84 -3.09111 0.00027 0.00000 -0.02721 -0.02486 -3.11598 D85 -0.03423 -0.00047 0.00000 0.01030 0.00881 -0.02542 D86 3.09000 0.00038 0.00000 0.01334 0.01121 3.10122 Item Value Threshold Converged? Maximum Force 0.022294 0.000450 NO RMS Force 0.003056 0.000300 NO Maximum Displacement 0.426025 0.001800 NO RMS Displacement 0.110654 0.001200 NO Predicted change in Energy=-4.871905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311255 -0.737184 -0.637525 2 6 0 -1.369776 -1.349805 0.179280 3 6 0 -1.434584 1.361575 0.128803 4 6 0 -2.344861 0.659534 -0.669294 5 1 0 -2.892677 -1.323511 -1.363952 6 1 0 -2.958279 1.184137 -1.415561 7 6 0 0.246290 -0.669863 -1.116439 8 1 0 -0.165596 -1.248304 -1.946591 9 6 0 0.286191 0.738763 -1.031326 10 1 0 -0.019081 1.428219 -1.822994 11 1 0 -1.320420 2.450584 0.002539 12 1 0 -1.173466 -2.432407 0.104090 13 6 0 -1.035658 0.809695 1.452563 14 1 0 -0.043270 1.232278 1.768837 15 1 0 -1.779669 1.171907 2.216039 16 6 0 -0.985618 -0.715441 1.474447 17 1 0 0.038462 -1.061835 1.782597 18 1 0 -1.704236 -1.095381 2.253507 19 6 0 1.372771 -1.192432 -0.298337 20 6 0 1.438974 1.082162 -0.151632 21 8 0 2.081060 -0.105408 0.253508 22 8 0 1.789758 -2.304135 -0.015647 23 8 0 1.910275 2.120649 0.283768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388833 0.000000 3 C 2.400125 2.712624 0.000000 4 C 1.397483 2.389207 1.399437 0.000000 5 H 1.099785 2.168290 3.400594 2.171432 0.000000 6 H 2.171510 3.389354 2.176738 1.099275 2.509037 7 C 2.602869 2.180109 2.915940 2.946404 3.215841 8 H 2.564907 2.445338 3.567780 3.165521 2.789640 9 C 3.013341 2.927441 2.166763 2.657025 3.803790 10 H 3.368734 3.681154 2.411971 2.707611 4.005033 11 H 3.399015 3.804817 1.102233 2.169954 4.310810 12 H 2.172174 1.102823 3.803037 3.395642 2.518032 13 C 2.896282 2.529096 1.488641 2.497766 3.991471 14 H 3.848781 3.309602 2.154573 3.401446 4.946266 15 H 3.474196 3.267328 2.124055 2.984478 4.503580 16 C 2.493635 1.492466 2.515218 2.886819 3.473202 17 H 3.388741 2.153297 3.282958 3.828199 4.308228 18 H 2.975709 2.116368 3.259403 3.468845 3.814504 19 C 3.727512 2.788270 3.819246 4.169912 4.398495 20 C 4.196467 3.730020 2.900699 3.842395 5.100998 21 O 4.526093 3.669102 3.811475 4.585354 5.370104 22 O 4.434002 3.306266 4.884125 5.128904 4.970387 23 O 5.180474 4.776370 3.433409 4.598844 6.135598 6 7 8 9 10 6 H 0.000000 7 C 3.714304 0.000000 8 H 3.741369 1.092427 0.000000 9 C 3.297360 1.411760 2.233888 0.000000 10 H 2.977325 2.229707 2.683378 1.093287 0.000000 11 H 2.509478 3.666591 4.337568 2.565231 2.463998 12 H 4.309790 2.571372 2.573556 3.670979 4.466619 13 C 3.473156 3.229900 4.067752 2.814609 3.485007 14 H 4.317405 3.467968 4.469078 2.862345 3.597253 15 H 3.818086 4.313008 5.078399 3.873083 4.413519 16 C 3.981449 2.869210 3.558072 3.164034 4.050011 17 H 4.924740 2.932788 3.739419 3.349879 4.382233 18 H 4.497875 3.916906 4.475669 4.256291 5.081945 19 C 5.065004 1.487053 2.255313 2.333976 3.336111 20 C 4.576434 2.328720 3.350760 1.490199 2.244800 21 O 5.462935 2.358335 3.345760 2.363256 3.327831 22 O 6.055712 2.502973 2.943931 3.542816 4.524253 23 O 5.240954 3.537850 4.542420 2.505341 2.939442 11 12 13 14 15 11 H 0.000000 12 H 4.886257 0.000000 13 C 2.208206 3.514057 0.000000 14 H 2.497036 4.180746 1.124028 0.000000 15 H 2.597211 4.221243 1.125898 1.794077 0.000000 16 C 3.507467 2.204798 1.526114 2.183643 2.177742 17 H 4.165604 2.482866 2.182953 2.295610 2.912572 18 H 4.217587 2.586377 2.172055 2.900295 2.268852 19 C 4.540415 2.860561 3.588132 3.486775 4.674405 20 C 3.083927 4.386619 2.961669 2.430594 3.996697 21 O 4.262176 4.003647 3.462525 2.932304 4.515339 22 O 5.681627 2.968415 4.453600 4.364698 5.459313 23 O 3.259653 5.502005 3.429753 2.609785 4.271940 16 17 18 19 20 16 C 0.000000 17 H 1.124138 0.000000 18 H 1.125922 1.805514 0.000000 19 C 2.988692 2.475423 3.998662 0.000000 20 C 3.428434 3.209268 4.517318 2.280281 0.000000 21 O 3.356687 2.724899 4.394145 1.409904 1.409516 22 O 3.528036 2.800719 4.337988 1.220523 3.407131 23 O 4.224609 3.984768 5.223736 3.406503 1.220718 21 22 23 21 O 0.000000 22 O 2.234212 0.000000 23 O 2.232803 4.436540 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.251125 0.854266 -0.599416 2 6 0 1.288769 1.363833 0.262599 3 6 0 1.461343 -1.330781 0.002593 4 6 0 2.340224 -0.533360 -0.739103 5 1 0 2.806265 1.517730 -1.278505 6 1 0 2.971515 -0.973805 -1.523887 7 6 0 -0.303320 0.721970 -1.081328 8 1 0 0.082383 1.378813 -1.864390 9 6 0 -0.286797 -0.689487 -1.105383 10 1 0 0.043005 -1.302970 -1.948086 11 1 0 1.390215 -2.410472 -0.207468 12 1 0 1.049243 2.440293 0.271408 13 6 0 1.045246 -0.899202 1.365184 14 1 0 0.071554 -1.384284 1.648135 15 1 0 1.805678 -1.289284 2.098140 16 6 0 0.934577 0.616463 1.504952 17 1 0 -0.101436 0.896805 1.839274 18 1 0 1.640131 0.963502 2.310841 19 6 0 -1.446938 1.134331 -0.224927 20 6 0 -1.421999 -1.145622 -0.254529 21 8 0 -2.109496 -0.019516 0.241424 22 8 0 -1.906910 2.203314 0.143006 23 8 0 -1.850085 -2.232647 0.099407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2184423 0.8766002 0.6728897 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0792298778 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) = -0.497051529557E-01 A.U. after 15 cycles Convg = 0.8510D-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 -0.003218497 0.003577534 -0.003207116 2 6 0.003501994 -0.001438152 0.004729918 3 6 -0.003796096 -0.002201514 -0.002837169 4 6 0.002915049 0.002533976 0.003126094 5 1 -0.000399002 0.000083935 0.000101515 6 1 0.000175302 0.000054841 0.000090280 7 6 0.000578878 0.000997458 0.002276749 8 1 0.000927064 -0.000400205 0.000257317 9 6 0.000975377 -0.002207250 -0.002743505 10 1 -0.000944222 0.000485415 0.000788814 11 1 0.000725121 -0.000191973 0.000179875 12 1 -0.000088443 0.000190802 -0.000349419 13 6 0.000955769 -0.003151206 -0.000467567 14 1 0.000264427 -0.000173896 -0.000396160 15 1 -0.000674107 -0.000617471 -0.000603662 16 6 0.000003479 0.001599898 -0.001360303 17 1 -0.000161070 0.000267160 -0.000179330 18 1 0.000456085 -0.000017776 0.000215135 19 6 0.000160533 0.000693239 -0.000626290 20 6 -0.001832908 0.000415704 0.001669986 21 8 -0.001122505 -0.000123325 0.000780753 22 8 0.000116210 -0.000084460 -0.000241953 23 8 0.000481562 -0.000292734 -0.001203964 ------------------------------------------------------------------- Cartesian Forces: Max 0.004729918 RMS 0.001588401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004940622 RMS 0.000775259 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 15 22 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 --- -0.08919 -0.00186 0.00362 0.00565 0.00937 Eigenvalues --- 0.01028 0.01337 0.01372 0.01824 0.01949 Eigenvalues --- 0.02100 0.02315 0.02729 0.02860 0.03003 Eigenvalues --- 0.03147 0.03295 0.03532 0.03698 0.03716 Eigenvalues --- 0.03894 0.04058 0.04301 0.04683 0.05156 Eigenvalues --- 0.06009 0.06109 0.06637 0.06775 0.07641 Eigenvalues --- 0.08780 0.10516 0.10965 0.11044 0.11502 Eigenvalues --- 0.12299 0.13540 0.15050 0.16395 0.21027 Eigenvalues --- 0.24638 0.25063 0.27194 0.29487 0.30961 Eigenvalues --- 0.32978 0.34942 0.36768 0.38723 0.39665 Eigenvalues --- 0.39730 0.40381 0.40490 0.40747 0.40790 Eigenvalues --- 0.43054 0.43566 0.44529 0.46585 0.51160 Eigenvalues --- 0.85179 0.96558 0.97434 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D58 D6 1 0.60830 0.58905 -0.14464 -0.11933 -0.11841 D34 D60 D64 D3 D73 1 0.11655 0.11414 0.11182 -0.10340 -0.10183 RFO step: Lambda0=1.649280782D-08 Lambda=-2.76398676D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05289228 RMS(Int)= 0.01325618 Iteration 2 RMS(Cart)= 0.00976011 RMS(Int)= 0.00075221 Iteration 3 RMS(Cart)= 0.00029114 RMS(Int)= 0.00068672 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00068672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62451 0.00494 0.00000 0.05411 0.05443 2.67894 R2 2.64086 -0.00063 0.00000 -0.00742 -0.00689 2.63397 R3 2.07829 0.00010 0.00000 -0.00296 -0.00296 2.07533 R4 4.11981 -0.00045 0.00000 -0.02115 -0.02120 4.09861 R5 2.08403 -0.00018 0.00000 -0.00268 -0.00268 2.08135 R6 2.82035 -0.00214 0.00000 -0.01894 -0.01897 2.80138 R7 2.64455 -0.00479 0.00000 -0.03535 -0.03517 2.60938 R8 4.09459 -0.00079 0.00000 -0.04583 -0.04586 4.04873 R9 2.08292 -0.00014 0.00000 0.00204 0.00204 2.08496 R10 2.81312 -0.00026 0.00000 0.01314 0.01285 2.82597 R11 2.07733 -0.00013 0.00000 0.00145 0.00145 2.07877 R12 2.06439 -0.00033 0.00000 -0.00231 -0.00231 2.06207 R13 2.66784 -0.00163 0.00000 -0.00868 -0.00871 2.65913 R14 2.81012 -0.00073 0.00000 -0.00180 -0.00216 2.80796 R15 2.06601 0.00000 0.00000 0.00075 0.00075 2.06676 R16 2.81607 -0.00074 0.00000 0.00171 0.00213 2.81819 R17 2.12411 0.00006 0.00000 -0.00391 -0.00391 2.12020 R18 2.12764 -0.00016 0.00000 0.00125 0.00125 2.12889 R19 2.88394 -0.00303 0.00000 -0.01815 -0.01855 2.86539 R20 2.12431 -0.00028 0.00000 -0.00004 -0.00004 2.12427 R21 2.12768 -0.00014 0.00000 0.00118 0.00118 2.12887 R22 2.66433 -0.00049 0.00000 -0.00404 -0.00432 2.66001 R23 2.30645 0.00006 0.00000 0.00150 0.00150 2.30796 R24 2.66360 -0.00022 0.00000 -0.00386 -0.00373 2.65987 R25 2.30682 -0.00049 0.00000 -0.00136 -0.00136 2.30547 A1 2.06069 -0.00104 0.00000 -0.01860 -0.01902 2.04167 A2 2.10794 0.00075 0.00000 0.01095 0.01082 2.11876 A3 2.10030 0.00030 0.00000 0.01413 0.01399 2.11429 A4 1.58619 0.00042 0.00000 0.01661 0.01647 1.60266 A5 2.11016 0.00051 0.00000 0.01473 0.01508 2.12524 A6 2.09137 -0.00047 0.00000 0.00171 0.00151 2.09288 A7 1.70489 -0.00003 0.00000 -0.02481 -0.02499 1.67990 A8 1.76440 -0.00064 0.00000 -0.01797 -0.01781 1.74659 A9 2.01595 0.00006 0.00000 -0.00630 -0.00685 2.00910 A10 1.63787 0.00134 0.00000 0.02960 0.02967 1.66755 A11 2.09172 -0.00045 0.00000 -0.00473 -0.00425 2.08747 A12 2.08916 0.00033 0.00000 -0.02192 -0.02228 2.06688 A13 1.71166 -0.00002 0.00000 -0.02686 -0.02675 1.68491 A14 1.72818 -0.00158 0.00000 -0.00035 -0.00013 1.72805 A15 2.02683 0.00020 0.00000 0.02497 0.02494 2.05176 A16 2.06324 0.00053 0.00000 0.01373 0.01335 2.07659 A17 2.10113 -0.00011 0.00000 -0.00763 -0.00744 2.09369 A18 2.10682 -0.00041 0.00000 -0.00848 -0.00839 2.09844 A19 1.57781 0.00068 0.00000 0.06201 0.06193 1.63974 A20 1.87162 -0.00025 0.00000 -0.01254 -0.01287 1.85875 A21 1.69609 -0.00051 0.00000 -0.04044 -0.04013 1.65596 A22 2.19542 -0.00035 0.00000 -0.00595 -0.00589 2.18953 A23 2.11485 -0.00021 0.00000 -0.00529 -0.00413 2.11072 A24 1.87136 0.00054 0.00000 0.00247 0.00105 1.87241 A25 1.87196 0.00028 0.00000 0.01497 0.01485 1.88681 A26 1.55549 -0.00030 0.00000 -0.04881 -0.04896 1.50653 A27 1.80497 -0.00071 0.00000 -0.01587 -0.01553 1.78945 A28 2.18668 0.00055 0.00000 0.04315 0.04338 2.23006 A29 1.86229 -0.00011 0.00000 -0.00074 -0.00143 1.86085 A30 2.09225 -0.00004 0.00000 -0.01349 -0.01459 2.07766 A31 1.92563 -0.00033 0.00000 0.01308 0.01343 1.93906 A32 1.88246 -0.00063 0.00000 -0.03069 -0.03049 1.85198 A33 1.97363 0.00126 0.00000 0.00509 0.00386 1.97750 A34 1.84593 0.00063 0.00000 0.02863 0.02866 1.87459 A35 1.92062 -0.00051 0.00000 -0.00148 -0.00131 1.91931 A36 1.91075 -0.00047 0.00000 -0.01390 -0.01378 1.89697 A37 1.98656 -0.00041 0.00000 -0.00180 -0.00254 1.98402 A38 1.91920 -0.00001 0.00000 0.00640 0.00661 1.92581 A39 1.86789 0.00046 0.00000 0.01842 0.01861 1.88651 A40 1.91957 0.00024 0.00000 0.01185 0.01196 1.93153 A41 1.90310 -0.00013 0.00000 -0.00919 -0.00892 1.89419 A42 1.86271 -0.00014 0.00000 -0.02774 -0.02784 1.83487 A43 1.90176 -0.00027 0.00000 0.00019 -0.00291 1.89885 A44 2.35507 0.00004 0.00000 -0.00234 -0.00134 2.35373 A45 2.02636 0.00023 0.00000 0.00199 0.00298 2.02933 A46 1.90489 0.00006 0.00000 0.00092 -0.00378 1.90111 A47 2.35358 -0.00013 0.00000 -0.00774 -0.00990 2.34368 A48 2.02458 0.00007 0.00000 0.00904 0.00666 2.03124 A49 1.88414 -0.00021 0.00000 0.00144 -0.00206 1.88208 D1 -1.20615 0.00036 0.00000 0.01078 0.01056 -1.19558 D2 -2.94274 0.00009 0.00000 0.02801 0.02795 -2.91480 D3 0.59737 -0.00020 0.00000 0.00000 -0.00013 0.59725 D4 1.75544 0.00043 0.00000 0.05267 0.05262 1.80806 D5 0.01884 0.00016 0.00000 0.06989 0.07001 0.08885 D6 -2.72423 -0.00013 0.00000 0.04189 0.04193 -2.68230 D7 -0.00663 0.00008 0.00000 0.00027 0.00051 -0.00612 D8 2.97032 0.00005 0.00000 -0.01672 -0.01637 2.95395 D9 -2.96903 -0.00004 0.00000 -0.04110 -0.04110 -3.01014 D10 0.00792 -0.00006 0.00000 -0.05809 -0.05798 -0.05007 D11 -1.08250 -0.00094 0.00000 -0.00778 -0.00832 -1.09082 D12 1.15003 -0.00110 0.00000 0.00740 0.00739 1.15742 D13 3.08000 -0.00078 0.00000 -0.00840 -0.00887 3.07113 D14 1.03559 -0.00035 0.00000 0.00745 0.00697 1.04257 D15 -3.01506 -0.00052 0.00000 0.02263 0.02269 -2.99238 D16 -1.08510 -0.00020 0.00000 0.00683 0.00642 -1.07867 D17 3.09480 -0.00047 0.00000 -0.01107 -0.01122 3.08358 D18 -0.95586 -0.00063 0.00000 0.00411 0.00450 -0.95136 D19 0.97411 -0.00031 0.00000 -0.01169 -0.01177 0.96234 D20 -0.56009 0.00043 0.00000 0.04666 0.04657 -0.51353 D21 -2.72264 0.00042 0.00000 0.02741 0.02745 -2.69519 D22 1.54370 0.00033 0.00000 0.04678 0.04673 1.59042 D23 1.14156 0.00041 0.00000 0.05596 0.05569 1.19725 D24 -1.02098 0.00039 0.00000 0.03671 0.03658 -0.98441 D25 -3.03784 0.00031 0.00000 0.05608 0.05585 -2.98198 D26 2.95935 0.00004 0.00000 0.01557 0.01556 2.97491 D27 0.79680 0.00003 0.00000 -0.00368 -0.00355 0.79325 D28 -1.22005 -0.00006 0.00000 0.01569 0.01573 -1.20432 D29 1.19106 -0.00053 0.00000 -0.02187 -0.02179 1.16928 D30 -1.78533 -0.00053 0.00000 -0.00492 -0.00496 -1.79029 D31 2.96401 0.00017 0.00000 -0.03638 -0.03613 2.92789 D32 -0.01238 0.00016 0.00000 -0.01942 -0.01930 -0.03168 D33 -0.60069 0.00044 0.00000 -0.03490 -0.03438 -0.63508 D34 2.70610 0.00044 0.00000 -0.01794 -0.01756 2.68854 D35 -0.92534 -0.00092 0.00000 0.02356 0.02354 -0.90180 D36 1.28923 -0.00039 0.00000 0.05450 0.05456 1.34379 D37 -2.88968 -0.00060 0.00000 0.02550 0.02632 -2.86337 D38 -3.03519 -0.00074 0.00000 0.02670 0.02661 -3.00857 D39 -0.82061 -0.00020 0.00000 0.05763 0.05763 -0.76298 D40 1.28365 -0.00041 0.00000 0.02863 0.02939 1.31305 D41 1.18466 -0.00055 0.00000 0.00765 0.00746 1.19212 D42 -2.88395 -0.00002 0.00000 0.03858 0.03848 -2.84547 D43 -0.77968 -0.00023 0.00000 0.00958 0.01024 -0.76944 D44 2.74473 0.00027 0.00000 0.09391 0.09381 2.83853 D45 -1.53008 0.00050 0.00000 0.11773 0.11761 -1.41247 D46 0.58534 0.00027 0.00000 0.08219 0.08227 0.66761 D47 1.00447 -0.00044 0.00000 0.06486 0.06494 1.06941 D48 3.01285 -0.00022 0.00000 0.08869 0.08874 3.10159 D49 -1.15492 -0.00045 0.00000 0.05314 0.05340 -1.10152 D50 -0.80476 0.00038 0.00000 0.08886 0.08895 -0.71581 D51 1.20362 0.00061 0.00000 0.11269 0.11275 1.31637 D52 -2.96415 0.00037 0.00000 0.07714 0.07741 -2.88674 D53 -0.12340 -0.00015 0.00000 -0.02510 -0.02505 -0.14844 D54 -1.89574 -0.00024 0.00000 0.00711 0.00780 -1.88794 D55 1.80164 -0.00088 0.00000 -0.03692 -0.03688 1.76476 D56 1.68226 0.00038 0.00000 0.04404 0.04382 1.72608 D57 -0.09008 0.00029 0.00000 0.07626 0.07667 -0.01341 D58 -2.67589 -0.00035 0.00000 0.03223 0.03199 -2.64390 D59 -1.92950 0.00031 0.00000 0.02408 0.02414 -1.90536 D60 2.58134 0.00022 0.00000 0.05630 0.05699 2.63833 D61 -0.00446 -0.00042 0.00000 0.01227 0.01231 0.00784 D62 -1.94115 0.00084 0.00000 0.11084 0.11086 -1.83029 D63 1.19658 0.00039 0.00000 0.05624 0.05637 1.25295 D64 2.68668 0.00038 0.00000 0.06346 0.06326 2.74995 D65 -0.45877 -0.00006 0.00000 0.00886 0.00878 -0.45000 D66 -0.01096 0.00051 0.00000 0.08265 0.08254 0.07158 D67 3.12677 0.00007 0.00000 0.02806 0.02805 -3.12836 D68 1.98992 0.00017 0.00000 -0.09392 -0.09408 1.89583 D69 -1.13271 -0.00029 0.00000 -0.25061 -0.25063 -1.38334 D70 0.01853 0.00020 0.00000 -0.10352 -0.10344 -0.08491 D71 -3.10410 -0.00026 0.00000 -0.26022 -0.25999 2.91910 D72 -2.60329 -0.00063 0.00000 -0.16600 -0.16511 -2.76841 D73 0.55727 -0.00109 0.00000 -0.32269 -0.32166 0.23560 D74 -0.01934 0.00030 0.00000 -0.07929 -0.07940 -0.09874 D75 2.14300 0.00018 0.00000 -0.06299 -0.06314 2.07986 D76 -2.10325 0.00008 0.00000 -0.09506 -0.09511 -2.19836 D77 -2.18148 0.00020 0.00000 -0.09896 -0.09887 -2.28035 D78 -0.01914 0.00008 0.00000 -0.08266 -0.08262 -0.10176 D79 2.01780 -0.00002 0.00000 -0.11473 -0.11458 1.90321 D80 2.08000 0.00000 0.00000 -0.12467 -0.12472 1.95529 D81 -2.04084 -0.00012 0.00000 -0.10836 -0.10846 -2.14930 D82 -0.00390 -0.00023 0.00000 -0.14043 -0.14043 -0.14433 D83 0.02257 -0.00039 0.00000 -0.14745 -0.14735 -0.12478 D84 -3.11598 -0.00004 0.00000 -0.10440 -0.10428 3.06293 D85 -0.02542 0.00012 0.00000 0.15543 0.15530 0.12989 D86 3.10122 0.00048 0.00000 0.27884 0.28008 -2.90189 Item Value Threshold Converged? Maximum Force 0.004941 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.280892 0.001800 NO RMS Displacement 0.056302 0.001200 NO Predicted change in Energy=-2.197665D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334136 -0.725042 -0.635814 2 6 0 -1.349975 -1.344674 0.174849 3 6 0 -1.428927 1.359821 0.104720 4 6 0 -2.350309 0.668546 -0.656772 5 1 0 -2.965620 -1.310646 -1.317270 6 1 0 -2.967804 1.199703 -1.396136 7 6 0 0.247540 -0.668964 -1.127249 8 1 0 -0.115833 -1.230288 -1.989571 9 6 0 0.282312 0.733832 -1.022265 10 1 0 -0.028623 1.469458 -1.769472 11 1 0 -1.294157 2.443356 -0.053671 12 1 0 -1.124471 -2.419664 0.093419 13 6 0 -1.047114 0.802909 1.439038 14 1 0 -0.092423 1.261088 1.809758 15 1 0 -1.865632 1.107391 2.150697 16 6 0 -0.933362 -0.709092 1.447662 17 1 0 0.109923 -1.026943 1.719991 18 1 0 -1.588027 -1.112667 2.270859 19 6 0 1.340535 -1.202705 -0.273781 20 6 0 1.411686 1.065147 -0.106409 21 8 0 1.952873 -0.130536 0.402150 22 8 0 1.760900 -2.318695 -0.010199 23 8 0 2.005979 2.092464 0.176147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417636 0.000000 3 C 2.390491 2.706556 0.000000 4 C 1.393839 2.396939 1.380825 0.000000 5 H 1.098220 2.199520 3.393357 2.175331 0.000000 6 H 2.164318 3.399886 2.155539 1.100040 2.511589 7 C 2.628632 2.168893 2.905901 2.959578 3.282112 8 H 2.647414 2.494174 3.580354 3.220994 2.929117 9 C 3.020507 2.901316 2.142497 2.658673 3.849153 10 H 3.378818 3.666838 2.342108 2.696255 4.069326 11 H 3.385143 3.795327 1.103312 2.151544 4.299186 12 H 2.206086 1.101402 3.791745 3.406245 2.570952 13 C 2.880290 2.510381 1.495439 2.471597 3.967999 14 H 3.866628 3.323306 2.168674 3.396017 4.964613 15 H 3.367781 3.191003 2.107238 2.882599 4.368486 16 C 2.510636 1.482425 2.515845 2.886913 3.483789 17 H 3.407988 2.149353 3.267079 3.817909 4.331790 18 H 3.025835 2.122204 3.290998 3.510672 3.848588 19 C 3.723229 2.731349 3.792060 4.155790 4.432097 20 C 4.185240 3.676019 2.863650 3.822670 5.125562 21 O 4.450759 3.526273 3.707587 4.503025 5.342344 22 O 4.438518 3.265043 4.870286 5.122861 5.006455 23 O 5.237768 4.803785 3.512897 4.658169 6.207112 6 7 8 9 10 6 H 0.000000 7 C 3.728627 0.000000 8 H 3.793516 1.091203 0.000000 9 C 3.304553 1.407149 2.225302 0.000000 10 H 2.975052 2.249793 2.710107 1.093684 0.000000 11 H 2.479915 3.635373 4.316459 2.519107 2.343935 12 H 4.326254 2.537202 2.602079 3.628819 4.449328 13 C 3.447421 3.229298 4.093474 2.798242 3.431640 14 H 4.306895 3.530820 4.543392 2.904958 3.585859 15 H 3.715283 4.285541 5.066395 3.849791 4.344355 16 C 3.983672 2.833074 3.571354 3.108123 3.989309 17 H 4.913309 2.872953 3.721984 3.263436 4.292734 18 H 4.549472 3.887585 4.509152 4.213358 5.042161 19 C 5.058955 1.485908 2.250712 2.330287 3.354421 20 C 4.567432 2.324756 3.338957 1.491324 2.236903 21 O 5.405223 2.353110 3.348034 2.359421 3.346977 22 O 6.054799 2.501934 2.936780 3.539552 4.543957 23 O 5.292221 3.523696 4.498122 2.500620 2.883257 11 12 13 14 15 11 H 0.000000 12 H 4.868202 0.000000 13 C 2.231653 3.493086 0.000000 14 H 2.512825 4.190332 1.121961 0.000000 15 H 2.640193 4.149919 1.126561 1.812217 0.000000 16 C 3.510284 2.190103 1.516298 2.172534 2.159397 17 H 4.142498 2.471667 2.183123 2.298715 2.940018 18 H 4.258532 2.581544 2.157300 2.843265 2.240572 19 C 4.503755 2.773460 3.557682 3.530550 4.636177 20 C 3.037076 4.314618 2.915969 2.443857 3.979589 21 O 4.168441 3.847787 3.308531 2.846264 4.378454 22 O 5.657950 2.888996 4.441806 4.422884 5.436844 23 O 3.326685 5.492346 3.546720 2.786245 4.456297 16 17 18 19 20 16 C 0.000000 17 H 1.124116 0.000000 18 H 1.126549 1.787131 0.000000 19 C 2.894413 2.349558 3.880692 0.000000 20 C 3.326006 3.067110 4.403698 2.275132 0.000000 21 O 3.123808 2.436537 4.122454 1.407617 1.407542 22 O 3.460524 2.718070 4.227651 1.221318 3.403174 23 O 4.255020 3.963481 5.251434 3.391665 1.220001 21 22 23 21 O 0.000000 22 O 2.234933 0.000000 23 O 2.235091 4.421891 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.277824 0.820732 -0.592455 2 6 0 1.261155 1.358158 0.236551 3 6 0 1.448838 -1.333826 0.028117 4 6 0 2.349884 -0.568162 -0.685012 5 1 0 2.892592 1.465379 -1.234776 6 1 0 2.995909 -1.035439 -1.442899 7 6 0 -0.294197 0.688739 -1.118756 8 1 0 0.055578 1.308013 -1.946331 9 6 0 -0.274005 -0.717899 -1.086666 10 1 0 0.073974 -1.400864 -1.866804 11 1 0 1.359154 -2.412120 -0.187606 12 1 0 0.993757 2.426220 0.207792 13 6 0 1.030959 -0.862517 1.384429 14 1 0 0.091462 -1.376570 1.718930 15 1 0 1.853401 -1.171152 2.089747 16 6 0 0.856803 0.641340 1.469537 17 1 0 -0.201176 0.903297 1.744664 18 1 0 1.486059 1.027006 2.320660 19 6 0 -1.416628 1.133947 -0.252809 20 6 0 -1.398883 -1.140581 -0.203470 21 8 0 -1.992770 0.004812 0.359156 22 8 0 -1.884016 2.217312 0.062606 23 8 0 -1.954616 -2.203793 0.018216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2284742 0.8873402 0.6801163 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 471.6399955426 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) = -0.466764365318E-01 A.U. after 15 cycles Convg = 0.9375D-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 0.013744379 -0.008851537 0.015617324 2 6 -0.011077853 0.006685875 -0.019452011 3 6 0.015192974 0.006881958 0.013119455 4 6 -0.013041821 -0.009955830 -0.014607376 5 1 0.001770999 -0.000379800 -0.000049611 6 1 -0.001307812 -0.000100381 -0.000459368 7 6 -0.002163670 -0.004703950 -0.000010376 8 1 -0.001254981 -0.001241718 0.000362987 9 6 -0.002414894 0.008832630 0.002643715 10 1 0.001738100 -0.002581312 -0.003183227 11 1 0.000254038 -0.000094919 0.003553934 12 1 -0.003200218 -0.000773815 -0.001552135 13 6 -0.002142107 0.006291295 -0.001843757 14 1 -0.000171581 0.000999859 -0.000435114 15 1 0.001333049 0.000999163 0.001587802 16 6 -0.001254327 -0.001422784 0.005149456 17 1 0.000643978 0.000642568 0.000485637 18 1 -0.001285841 -0.001015700 -0.000460285 19 6 -0.003148244 -0.003218609 0.003438396 20 6 0.002848182 0.000595818 -0.007951355 21 8 0.006738766 0.000182402 0.000206353 22 8 0.000856000 0.001109996 -0.001267511 23 8 -0.002657116 0.001118792 0.005107068 ------------------------------------------------------------------- Cartesian Forces: Max 0.019452011 RMS 0.005943117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019557036 RMS 0.002711488 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 --- -0.08913 0.00209 0.00349 0.00774 0.01007 Eigenvalues --- 0.01196 0.01348 0.01379 0.01830 0.01951 Eigenvalues --- 0.02097 0.02316 0.02734 0.02857 0.03002 Eigenvalues --- 0.03131 0.03288 0.03525 0.03687 0.03730 Eigenvalues --- 0.03888 0.04039 0.04289 0.04676 0.05144 Eigenvalues --- 0.06009 0.06157 0.06637 0.06767 0.07632 Eigenvalues --- 0.08785 0.10516 0.10995 0.11045 0.11500 Eigenvalues --- 0.12217 0.13467 0.15003 0.16305 0.20991 Eigenvalues --- 0.24450 0.24814 0.27131 0.29000 0.30824 Eigenvalues --- 0.32641 0.35077 0.37482 0.38726 0.39665 Eigenvalues --- 0.39730 0.40382 0.40476 0.40756 0.40787 Eigenvalues --- 0.43495 0.43611 0.44602 0.46561 0.51246 Eigenvalues --- 0.85166 0.96522 0.97434 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D6 D58 1 -0.60811 -0.59044 0.14397 0.12023 0.11994 D34 D60 D64 D3 D46 1 -0.11642 -0.11376 -0.11158 0.10401 0.10264 RFO step: Lambda0=5.037941300D-05 Lambda=-5.91561663D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03563131 RMS(Int)= 0.00092057 Iteration 2 RMS(Cart)= 0.00104259 RMS(Int)= 0.00022833 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00022833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67894 -0.01956 0.00000 -0.05290 -0.05275 2.62620 R2 2.63397 0.00015 0.00000 0.00351 0.00381 2.63779 R3 2.07533 -0.00079 0.00000 0.00296 0.00296 2.07829 R4 4.09861 -0.00066 0.00000 0.01053 0.01056 4.10918 R5 2.08135 0.00021 0.00000 0.00178 0.00178 2.08313 R6 2.80138 0.00698 0.00000 0.02141 0.02136 2.82274 R7 2.60938 0.01898 0.00000 0.03717 0.03731 2.64669 R8 4.04873 0.00110 0.00000 0.04152 0.04149 4.09023 R9 2.08496 -0.00057 0.00000 -0.00248 -0.00248 2.08248 R10 2.82597 -0.00365 0.00000 -0.01554 -0.01573 2.81024 R11 2.07877 0.00099 0.00000 -0.00170 -0.00170 2.07708 R12 2.06207 0.00077 0.00000 0.00119 0.00119 2.06327 R13 2.65913 0.00584 0.00000 0.00858 0.00858 2.66770 R14 2.80796 0.00236 0.00000 0.00277 0.00280 2.81076 R15 2.06676 -0.00006 0.00000 -0.00132 -0.00132 2.06544 R16 2.81819 0.00065 0.00000 -0.00513 -0.00516 2.81304 R17 2.12020 0.00012 0.00000 0.00298 0.00298 2.12318 R18 2.12889 0.00030 0.00000 0.00026 0.00026 2.12915 R19 2.86539 0.00491 0.00000 0.01276 0.01246 2.87785 R20 2.12427 0.00053 0.00000 -0.00002 -0.00002 2.12425 R21 2.12887 0.00077 0.00000 -0.00072 -0.00072 2.12815 R22 2.66001 0.00332 0.00000 0.00419 0.00422 2.66423 R23 2.30796 -0.00099 0.00000 -0.00126 -0.00126 2.30669 R24 2.65987 0.00293 0.00000 0.00513 0.00512 2.66499 R25 2.30547 0.00083 0.00000 0.00122 0.00122 2.30669 A1 2.04167 0.00521 0.00000 0.02529 0.02515 2.06682 A2 2.11876 -0.00374 0.00000 -0.01363 -0.01361 2.10515 A3 2.11429 -0.00149 0.00000 -0.01378 -0.01380 2.10049 A4 1.60266 0.00068 0.00000 0.00277 0.00250 1.60516 A5 2.12524 -0.00252 0.00000 -0.02542 -0.02532 2.09991 A6 2.09288 0.00093 0.00000 0.00071 0.00076 2.09364 A7 1.67990 -0.00005 0.00000 0.01547 0.01568 1.69557 A8 1.74659 0.00045 0.00000 -0.00324 -0.00319 1.74340 A9 2.00910 0.00116 0.00000 0.01880 0.01853 2.02763 A10 1.66755 -0.00352 0.00000 -0.02754 -0.02782 1.63973 A11 2.08747 0.00259 0.00000 0.01720 0.01730 2.10477 A12 2.06688 -0.00107 0.00000 0.01366 0.01380 2.08069 A13 1.68491 -0.00005 0.00000 0.00566 0.00616 1.69107 A14 1.72805 0.00430 0.00000 0.01631 0.01646 1.74451 A15 2.05176 -0.00177 0.00000 -0.02817 -0.02837 2.02340 A16 2.07659 -0.00415 0.00000 -0.02212 -0.02224 2.05434 A17 2.09369 0.00134 0.00000 0.01207 0.01205 2.10574 A18 2.09844 0.00285 0.00000 0.01260 0.01261 2.11105 A19 1.63974 -0.00254 0.00000 -0.05133 -0.05096 1.58878 A20 1.85875 0.00070 0.00000 0.01182 0.01122 1.86997 A21 1.65596 0.00265 0.00000 0.04315 0.04323 1.69918 A22 2.18953 0.00123 0.00000 0.01234 0.01213 2.20166 A23 2.11072 0.00011 0.00000 -0.00774 -0.00720 2.10352 A24 1.87241 -0.00153 0.00000 -0.00264 -0.00292 1.86949 A25 1.88681 -0.00131 0.00000 -0.01086 -0.01150 1.87531 A26 1.50653 0.00181 0.00000 0.03279 0.03313 1.53966 A27 1.78945 0.00026 0.00000 -0.02287 -0.02270 1.76675 A28 2.23006 -0.00127 0.00000 -0.02262 -0.02265 2.20741 A29 1.86085 0.00065 0.00000 0.00203 0.00199 1.86284 A30 2.07766 0.00016 0.00000 0.01949 0.01968 2.09734 A31 1.93906 -0.00016 0.00000 -0.01231 -0.01221 1.92684 A32 1.85198 0.00157 0.00000 0.01482 0.01485 1.86682 A33 1.97750 -0.00267 0.00000 0.00004 -0.00019 1.97731 A34 1.87459 -0.00109 0.00000 -0.01227 -0.01225 1.86234 A35 1.91931 0.00211 0.00000 0.00648 0.00650 1.92581 A36 1.89697 0.00027 0.00000 0.00302 0.00303 1.90001 A37 1.98402 0.00122 0.00000 -0.00312 -0.00318 1.98084 A38 1.92581 0.00036 0.00000 0.00036 0.00031 1.92612 A39 1.88651 -0.00145 0.00000 -0.01067 -0.01064 1.87587 A40 1.93153 -0.00147 0.00000 -0.01036 -0.01037 1.92115 A41 1.89419 0.00083 0.00000 0.01363 0.01365 1.90784 A42 1.83487 0.00045 0.00000 0.01164 0.01166 1.84654 A43 1.89885 0.00097 0.00000 0.00390 0.00348 1.90233 A44 2.35373 -0.00013 0.00000 0.00009 -0.00023 2.35350 A45 2.02933 -0.00076 0.00000 -0.00167 -0.00199 2.02735 A46 1.90111 0.00052 0.00000 0.00567 0.00463 1.90574 A47 2.34368 0.00090 0.00000 0.00941 0.00864 2.35232 A48 2.03124 -0.00123 0.00000 -0.00646 -0.00726 2.02398 A49 1.88208 -0.00044 0.00000 -0.00101 -0.00119 1.88089 D1 -1.19558 -0.00063 0.00000 0.00262 0.00285 -1.19273 D2 -2.91480 -0.00068 0.00000 -0.01425 -0.01383 -2.92863 D3 0.59725 0.00045 0.00000 0.00061 0.00076 0.59800 D4 1.80806 -0.00086 0.00000 -0.01551 -0.01547 1.79259 D5 0.08885 -0.00092 0.00000 -0.03238 -0.03216 0.05669 D6 -2.68230 0.00021 0.00000 -0.01753 -0.01756 -2.69986 D7 -0.00612 -0.00050 0.00000 -0.01188 -0.01185 -0.01797 D8 2.95395 0.00000 0.00000 0.00523 0.00507 2.95902 D9 -3.01014 -0.00008 0.00000 0.00620 0.00642 -3.00372 D10 -0.05007 0.00043 0.00000 0.02332 0.02334 -0.02673 D11 -1.09082 0.00137 0.00000 -0.03478 -0.03518 -1.12600 D12 1.15742 0.00183 0.00000 -0.03979 -0.04017 1.11725 D13 3.07113 0.00127 0.00000 -0.02538 -0.02516 3.04597 D14 1.04257 -0.00108 0.00000 -0.05843 -0.05870 0.98387 D15 -2.99238 -0.00062 0.00000 -0.06344 -0.06369 -3.05607 D16 -1.07867 -0.00118 0.00000 -0.04904 -0.04868 -1.12735 D17 3.08358 0.00021 0.00000 -0.03567 -0.03607 3.04751 D18 -0.95136 0.00067 0.00000 -0.04068 -0.04106 -0.99242 D19 0.96234 0.00010 0.00000 -0.02627 -0.02605 0.93629 D20 -0.51353 -0.00182 0.00000 -0.00724 -0.00720 -0.52073 D21 -2.69519 -0.00109 0.00000 0.00862 0.00868 -2.68650 D22 1.59042 -0.00101 0.00000 0.00051 0.00057 1.59100 D23 1.19725 -0.00051 0.00000 -0.00575 -0.00598 1.19128 D24 -0.98441 0.00022 0.00000 0.01011 0.00991 -0.97450 D25 -2.98198 0.00030 0.00000 0.00200 0.00180 -2.98019 D26 2.97491 -0.00001 0.00000 0.01547 0.01560 2.99051 D27 0.79325 0.00072 0.00000 0.03133 0.03148 0.82473 D28 -1.20432 0.00080 0.00000 0.02322 0.02337 -1.18095 D29 1.16928 0.00165 0.00000 0.02656 0.02624 1.19551 D30 -1.79029 0.00131 0.00000 0.00947 0.00934 -1.78095 D31 2.92789 0.00003 0.00000 0.02029 0.01995 2.94784 D32 -0.03168 -0.00032 0.00000 0.00320 0.00306 -0.02862 D33 -0.63508 -0.00105 0.00000 0.02048 0.02041 -0.61467 D34 2.68854 -0.00139 0.00000 0.00338 0.00351 2.69205 D35 -0.90180 0.00134 0.00000 -0.05186 -0.05154 -0.95334 D36 1.34379 0.00042 0.00000 -0.06590 -0.06565 1.27814 D37 -2.86337 0.00099 0.00000 -0.03988 -0.03986 -2.90322 D38 -3.00857 -0.00063 0.00000 -0.06521 -0.06502 -3.07359 D39 -0.76298 -0.00155 0.00000 -0.07925 -0.07913 -0.84212 D40 1.31305 -0.00097 0.00000 -0.05323 -0.05334 1.25971 D41 1.19212 0.00027 0.00000 -0.04102 -0.04083 1.15129 D42 -2.84547 -0.00065 0.00000 -0.05506 -0.05495 -2.90042 D43 -0.76944 -0.00007 0.00000 -0.02904 -0.02915 -0.79860 D44 2.83853 -0.00083 0.00000 -0.02919 -0.02923 2.80930 D45 -1.41247 -0.00131 0.00000 -0.04159 -0.04166 -1.45412 D46 0.66761 -0.00148 0.00000 -0.02816 -0.02817 0.63944 D47 1.06941 0.00106 0.00000 -0.01021 -0.01011 1.05930 D48 3.10159 0.00058 0.00000 -0.02262 -0.02253 3.07906 D49 -1.10152 0.00041 0.00000 -0.00918 -0.00904 -1.11056 D50 -0.71581 -0.00084 0.00000 -0.01829 -0.01830 -0.73411 D51 1.31637 -0.00132 0.00000 -0.03070 -0.03073 1.28564 D52 -2.88674 -0.00149 0.00000 -0.01726 -0.01724 -2.90398 D53 -0.14844 0.00252 0.00000 0.05449 0.05446 -0.09398 D54 -1.88794 0.00177 0.00000 0.02993 0.03020 -1.85774 D55 1.76476 0.00254 0.00000 0.02468 0.02473 1.78949 D56 1.72608 0.00036 0.00000 0.00228 0.00196 1.72804 D57 -0.01341 -0.00039 0.00000 -0.02228 -0.02231 -0.03572 D58 -2.64390 0.00038 0.00000 -0.02752 -0.02778 -2.67167 D59 -1.90536 -0.00013 0.00000 0.00325 0.00320 -1.90216 D60 2.63833 -0.00088 0.00000 -0.02131 -0.02107 2.61726 D61 0.00784 -0.00011 0.00000 -0.02655 -0.02653 -0.01869 D62 -1.83029 -0.00199 0.00000 -0.03684 -0.03670 -1.86699 D63 1.25295 -0.00013 0.00000 0.01605 0.01625 1.26921 D64 2.74995 -0.00066 0.00000 -0.00169 -0.00186 2.74808 D65 -0.45000 0.00120 0.00000 0.05120 0.05109 -0.39891 D66 0.07158 -0.00060 0.00000 -0.00930 -0.00946 0.06212 D67 -3.12836 0.00126 0.00000 0.04358 0.04349 -3.08487 D68 1.89583 -0.00032 0.00000 0.03330 0.03301 1.92885 D69 -1.38334 0.00133 0.00000 0.11515 0.11503 -1.26831 D70 -0.08491 0.00078 0.00000 0.05422 0.05438 -0.03053 D71 2.91910 0.00243 0.00000 0.13607 0.13640 3.05549 D72 -2.76841 0.00198 0.00000 0.06359 0.06362 -2.70479 D73 0.23560 0.00364 0.00000 0.14544 0.14563 0.38124 D74 -0.09874 -0.00041 0.00000 0.01921 0.01919 -0.07955 D75 2.07986 -0.00015 0.00000 0.00905 0.00906 2.08892 D76 -2.19836 0.00006 0.00000 0.02516 0.02515 -2.17321 D77 -2.28035 0.00014 0.00000 0.03037 0.03038 -2.24997 D78 -0.10176 0.00040 0.00000 0.02021 0.02025 -0.08150 D79 1.90321 0.00061 0.00000 0.03632 0.03635 1.93956 D80 1.95529 0.00011 0.00000 0.03972 0.03970 1.99499 D81 -2.14930 0.00036 0.00000 0.02956 0.02957 -2.11973 D82 -0.14433 0.00057 0.00000 0.04567 0.04566 -0.09867 D83 -0.12478 0.00110 0.00000 0.04377 0.04381 -0.08098 D84 3.06293 -0.00038 0.00000 0.00195 0.00195 3.06488 D85 0.12989 -0.00120 0.00000 -0.06034 -0.06048 0.06941 D86 -2.90189 -0.00269 0.00000 -0.12689 -0.12643 -3.02832 Item Value Threshold Converged? Maximum Force 0.019557 0.000450 NO RMS Force 0.002711 0.000300 NO Maximum Displacement 0.140248 0.001800 NO RMS Displacement 0.035495 0.001200 NO Predicted change in Energy=-3.467816D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324976 -0.716957 -0.632934 2 6 0 -1.378656 -1.345072 0.167865 3 6 0 -1.417190 1.362925 0.127235 4 6 0 -2.344404 0.678311 -0.668481 5 1 0 -2.941552 -1.299305 -1.333101 6 1 0 -2.954968 1.211467 -1.410821 7 6 0 0.251441 -0.684721 -1.110843 8 1 0 -0.131293 -1.282189 -1.940693 9 6 0 0.286020 0.725063 -1.046251 10 1 0 -0.035101 1.419335 -1.826944 11 1 0 -1.264395 2.447242 0.003482 12 1 0 -1.198687 -2.428319 0.071175 13 6 0 -1.042009 0.800288 1.451694 14 1 0 -0.072627 1.244592 1.805569 15 1 0 -1.834038 1.126434 2.183652 16 6 0 -0.961182 -0.720441 1.458901 17 1 0 0.077319 -1.050316 1.735151 18 1 0 -1.635989 -1.125441 2.264424 19 6 0 1.369644 -1.188985 -0.269611 20 6 0 1.412268 1.085167 -0.141924 21 8 0 2.006470 -0.094959 0.351059 22 8 0 1.824414 -2.292439 -0.013572 23 8 0 1.934827 2.132118 0.205648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389723 0.000000 3 C 2.393291 2.708576 0.000000 4 C 1.395856 2.392953 1.400567 0.000000 5 H 1.099786 2.167404 3.397607 2.170085 0.000000 6 H 2.172744 3.393067 2.180211 1.099142 2.512011 7 C 2.620565 2.174482 2.917194 2.965123 3.259190 8 H 2.615715 2.450691 3.595342 3.218687 2.875242 9 C 3.011238 2.920733 2.164454 2.657824 3.820677 10 H 3.351557 3.664198 2.394195 2.687757 4.010280 11 H 3.397354 3.797595 1.102001 2.178778 4.316935 12 H 2.166346 1.102344 3.797949 3.392773 2.506839 13 C 2.879881 2.522721 1.487116 2.491236 3.971353 14 H 3.855781 3.330788 2.153753 3.406254 4.955138 15 H 3.401803 3.221663 2.111525 2.931885 4.413428 16 C 2.497142 1.493728 2.514297 2.897510 3.471631 17 H 3.389687 2.159428 3.262312 3.824963 4.311583 18 H 3.006035 2.123680 3.287463 3.515296 3.831045 19 C 3.742329 2.787275 3.799496 4.176128 4.441801 20 C 4.178007 3.713663 2.855771 3.815152 5.104935 21 O 4.485148 3.613229 3.727864 4.535142 5.363746 22 O 4.481428 3.345158 4.887690 5.160747 5.043998 23 O 5.192915 4.803275 3.440032 4.603203 6.158042 6 7 8 9 10 6 H 0.000000 7 C 3.737188 0.000000 8 H 3.804238 1.091835 0.000000 9 C 3.297500 1.411687 2.236792 0.000000 10 H 2.956686 2.240973 2.705628 1.092984 0.000000 11 H 2.526941 3.653584 4.355731 2.543939 2.432739 12 H 4.304519 2.557376 2.549619 3.660166 4.445361 13 C 3.467344 3.231851 4.083431 2.830026 3.485190 14 H 4.319045 3.511798 4.519131 2.920858 3.636907 15 H 3.766158 4.299210 5.070604 3.884329 4.405320 16 C 3.992838 2.841710 3.544223 3.149727 4.029025 17 H 4.920118 2.874658 3.689053 3.306315 4.335935 18 H 4.550634 3.892178 4.468970 4.251947 5.077206 19 C 5.076100 1.487390 2.248113 2.332593 3.346928 20 C 4.549594 2.327838 3.350004 1.488596 2.246295 21 O 5.424651 2.359047 3.351369 2.363230 3.347356 22 O 6.088691 2.502600 2.925610 3.540961 4.530274 23 O 5.231698 3.535749 4.531349 2.503121 2.918922 11 12 13 14 15 11 H 0.000000 12 H 4.876474 0.000000 13 C 2.204367 3.514866 0.000000 14 H 2.472689 4.215022 1.123536 0.000000 15 H 2.611928 4.183599 1.126696 1.805402 0.000000 16 C 3.499200 2.213378 1.522892 2.184277 2.167507 17 H 4.126958 2.509164 2.181278 2.300879 2.931327 18 H 4.244291 2.588255 2.172964 2.876058 2.262010 19 C 4.498321 2.872004 3.568777 3.508392 4.652230 20 C 3.006812 4.382589 2.940111 2.454192 3.993559 21 O 4.157181 3.974410 3.362453 2.869258 4.427155 22 O 5.657350 3.027340 4.464118 4.406658 5.468159 23 O 3.221055 5.534851 3.491125 2.716122 4.373585 16 17 18 19 20 16 C 0.000000 17 H 1.124107 0.000000 18 H 1.126169 1.794770 0.000000 19 C 2.939394 2.389227 3.931819 0.000000 20 C 3.384690 3.140985 4.468688 2.278132 0.000000 21 O 3.228855 2.559305 4.241506 1.409848 1.410250 22 O 3.521208 2.766450 4.304131 1.220649 3.405079 23 O 4.253775 3.989687 5.253663 3.402209 1.220647 21 22 23 21 O 0.000000 22 O 2.234954 0.000000 23 O 2.232969 4.431360 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.265885 0.830693 -0.599311 2 6 0 1.291662 1.370448 0.231884 3 6 0 1.444681 -1.326491 0.033161 4 6 0 2.344341 -0.558038 -0.716291 5 1 0 2.859242 1.478492 -1.260986 6 1 0 2.978935 -1.020615 -1.485333 7 6 0 -0.305538 0.718327 -1.091771 8 1 0 0.053905 1.378988 -1.883245 9 6 0 -0.280705 -0.693025 -1.109916 10 1 0 0.071619 -1.326209 -1.928182 11 1 0 1.338175 -2.407145 -0.154590 12 1 0 1.066358 2.448981 0.197768 13 6 0 1.042404 -0.858762 1.386274 14 1 0 0.091684 -1.363390 1.708479 15 1 0 1.845478 -1.193711 2.102043 16 6 0 0.897382 0.654186 1.481978 17 1 0 -0.154888 0.923368 1.771605 18 1 0 1.552246 1.039238 2.313329 19 6 0 -1.446369 1.124960 -0.228355 20 6 0 -1.393231 -1.152546 -0.234105 21 8 0 -2.038120 -0.029372 0.323930 22 8 0 -1.948058 2.191416 0.089392 23 8 0 -1.872050 -2.239108 0.048905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214779 0.8801760 0.6755380 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6364309783 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) = -0.497282852282E-01 A.U. after 15 cycles Convg = 0.5622D-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 -0.004965840 0.001964016 -0.002757977 2 6 0.004926480 -0.000735394 0.004264652 3 6 -0.003442953 -0.001143546 -0.004777353 4 6 0.004363128 0.003302765 0.003567880 5 1 0.000341811 0.000086291 -0.000735754 6 1 0.000229514 -0.000016781 0.000235390 7 6 0.001117178 0.001342854 0.000250898 8 1 -0.000199096 0.000057659 -0.000228634 9 6 -0.001879299 -0.001639610 0.001054952 10 1 0.000445869 -0.000816147 -0.000576821 11 1 -0.000744018 0.000071240 -0.000070341 12 1 -0.000028104 -0.000119208 0.000998303 13 6 -0.000507348 -0.001893315 0.000926912 14 1 0.000078694 -0.000533962 -0.000100546 15 1 0.000625953 0.000338258 0.000527387 16 6 -0.000475379 -0.001589923 -0.001414972 17 1 0.000018970 0.000084564 -0.000247225 18 1 -0.000490886 0.000388773 -0.000499238 19 6 -0.000980869 -0.000110361 0.001586274 20 6 0.002383018 0.000493417 -0.001851960 21 8 0.001017394 0.000283538 -0.001848033 22 8 -0.000168500 0.000186097 0.000053528 23 8 -0.001665716 -0.000001222 0.001642675 ------------------------------------------------------------------- Cartesian Forces: Max 0.004965840 RMS 0.001728012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005447586 RMS 0.000758200 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 11 12 14 15 24 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 --- -0.08937 0.00087 0.00348 0.00651 0.00965 Eigenvalues --- 0.01042 0.01262 0.01386 0.01839 0.01964 Eigenvalues --- 0.02079 0.02303 0.02742 0.02850 0.03005 Eigenvalues --- 0.03136 0.03312 0.03530 0.03682 0.03734 Eigenvalues --- 0.03876 0.04093 0.04275 0.04705 0.05182 Eigenvalues --- 0.05952 0.06192 0.06635 0.06849 0.07640 Eigenvalues --- 0.08715 0.10493 0.10949 0.11050 0.11445 Eigenvalues --- 0.12252 0.13527 0.15172 0.16394 0.21181 Eigenvalues --- 0.24619 0.24957 0.27116 0.29262 0.30900 Eigenvalues --- 0.32831 0.35050 0.38275 0.38753 0.39664 Eigenvalues --- 0.39733 0.40383 0.40482 0.40774 0.40793 Eigenvalues --- 0.43561 0.44214 0.44856 0.46678 0.51363 Eigenvalues --- 0.85155 0.96537 0.97444 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D58 D6 1 -0.60709 -0.59266 0.14418 0.11957 0.11866 D34 D60 D64 D46 D3 1 -0.11747 -0.11406 -0.10934 0.10509 0.10327 RFO step: Lambda0=1.162014585D-06 Lambda=-2.39588612D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08239138 RMS(Int)= 0.00283017 Iteration 2 RMS(Cart)= 0.00359626 RMS(Int)= 0.00080398 Iteration 3 RMS(Cart)= 0.00000587 RMS(Int)= 0.00080397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62620 0.00487 0.00000 0.02623 0.02658 2.65278 R2 2.63779 0.00014 0.00000 0.00447 0.00475 2.64254 R3 2.07829 0.00023 0.00000 -0.00131 -0.00131 2.07698 R4 4.10918 0.00013 0.00000 0.00229 0.00237 4.11155 R5 2.08313 0.00002 0.00000 -0.00035 -0.00035 2.08277 R6 2.82274 -0.00300 0.00000 -0.02009 -0.02007 2.80267 R7 2.64669 -0.00545 0.00000 -0.03541 -0.03549 2.61120 R8 4.09023 0.00014 0.00000 0.00602 0.00575 4.09597 R9 2.08248 -0.00003 0.00000 0.00114 0.00114 2.08362 R10 2.81024 0.00201 0.00000 0.02000 0.02000 2.83024 R11 2.07708 -0.00029 0.00000 0.00184 0.00184 2.07892 R12 2.06327 0.00021 0.00000 0.00197 0.00197 2.06523 R13 2.66770 -0.00126 0.00000 -0.01266 -0.01306 2.65464 R14 2.81076 0.00000 0.00000 0.00135 0.00110 2.81186 R15 2.06544 -0.00024 0.00000 -0.00127 -0.00127 2.06417 R16 2.81304 0.00032 0.00000 0.00128 0.00149 2.81453 R17 2.12318 -0.00017 0.00000 0.00098 0.00098 2.12415 R18 2.12915 0.00000 0.00000 -0.00075 -0.00075 2.12839 R19 2.87785 -0.00053 0.00000 -0.00780 -0.00776 2.87009 R20 2.12425 -0.00007 0.00000 0.00108 0.00108 2.12533 R21 2.12815 -0.00020 0.00000 -0.00027 -0.00027 2.12788 R22 2.66423 -0.00012 0.00000 -0.00051 -0.00059 2.66364 R23 2.30669 -0.00022 0.00000 -0.00100 -0.00100 2.30569 R24 2.66499 -0.00039 0.00000 -0.00287 -0.00267 2.66232 R25 2.30669 -0.00025 0.00000 -0.00077 -0.00077 2.30592 A1 2.06682 -0.00148 0.00000 -0.01621 -0.01643 2.05039 A2 2.10515 0.00091 0.00000 0.00786 0.00777 2.11292 A3 2.10049 0.00052 0.00000 0.00455 0.00441 2.10490 A4 1.60516 -0.00049 0.00000 0.00890 0.00807 1.61324 A5 2.09991 0.00069 0.00000 0.01502 0.01450 2.11441 A6 2.09364 -0.00017 0.00000 0.00194 0.00216 2.09580 A7 1.69557 0.00025 0.00000 0.02782 0.02888 1.72446 A8 1.74340 0.00046 0.00000 -0.00770 -0.00849 1.73492 A9 2.02763 -0.00057 0.00000 -0.02720 -0.02718 2.00045 A10 1.63973 0.00044 0.00000 -0.03982 -0.04047 1.59925 A11 2.10477 -0.00078 0.00000 -0.00600 -0.00588 2.09889 A12 2.08069 0.00015 0.00000 0.00650 0.00659 2.08728 A13 1.69107 0.00013 0.00000 0.01241 0.01358 1.70464 A14 1.74451 -0.00053 0.00000 0.01346 0.01241 1.75692 A15 2.02340 0.00059 0.00000 0.00550 0.00530 2.02870 A16 2.05434 0.00131 0.00000 0.01935 0.01882 2.07317 A17 2.10574 -0.00046 0.00000 -0.01200 -0.01186 2.09388 A18 2.11105 -0.00084 0.00000 -0.00668 -0.00638 2.10467 A19 1.58878 0.00007 0.00000 -0.05209 -0.05091 1.53787 A20 1.86997 0.00006 0.00000 0.00858 0.00500 1.87497 A21 1.69918 -0.00029 0.00000 0.06147 0.06315 1.76233 A22 2.20166 -0.00027 0.00000 0.00078 0.00090 2.20255 A23 2.10352 0.00015 0.00000 -0.00195 -0.00130 2.10221 A24 1.86949 0.00019 0.00000 -0.00271 -0.00337 1.86612 A25 1.87531 0.00009 0.00000 0.00536 0.00206 1.87737 A26 1.53966 -0.00013 0.00000 0.03686 0.03868 1.57834 A27 1.76675 0.00018 0.00000 -0.05107 -0.04969 1.71705 A28 2.20741 0.00007 0.00000 -0.02306 -0.02325 2.18416 A29 1.86284 0.00008 0.00000 0.00912 0.00940 1.87224 A30 2.09734 -0.00022 0.00000 0.01515 0.01539 2.11273 A31 1.92684 0.00033 0.00000 -0.00235 -0.00202 1.92482 A32 1.86682 0.00004 0.00000 0.00072 0.00082 1.86765 A33 1.97731 0.00006 0.00000 0.00493 0.00400 1.98131 A34 1.86234 -0.00014 0.00000 -0.01439 -0.01450 1.84783 A35 1.92581 -0.00043 0.00000 -0.00494 -0.00515 1.92066 A36 1.90001 0.00016 0.00000 0.01537 0.01611 1.91611 A37 1.98084 0.00012 0.00000 0.00361 0.00280 1.98365 A38 1.92612 -0.00031 0.00000 -0.01329 -0.01303 1.91309 A39 1.87587 0.00008 0.00000 -0.00011 0.00015 1.87602 A40 1.92115 0.00008 0.00000 0.00254 0.00230 1.92345 A41 1.90784 -0.00025 0.00000 -0.00413 -0.00341 1.90443 A42 1.84654 0.00030 0.00000 0.01201 0.01189 1.85842 A43 1.90233 -0.00010 0.00000 0.00193 0.00065 1.90298 A44 2.35350 0.00004 0.00000 -0.00058 -0.00035 2.35315 A45 2.02735 0.00006 0.00000 -0.00117 -0.00089 2.02646 A46 1.90574 -0.00011 0.00000 -0.00556 -0.00740 1.89834 A47 2.35232 -0.00011 0.00000 0.00326 0.00197 2.35429 A48 2.02398 0.00025 0.00000 0.00683 0.00547 2.02945 A49 1.88089 -0.00001 0.00000 0.00500 0.00406 1.88495 D1 -1.19273 -0.00004 0.00000 -0.00208 -0.00048 -1.19321 D2 -2.92863 -0.00013 0.00000 -0.04184 -0.04150 -2.97012 D3 0.59800 0.00017 0.00000 -0.00542 -0.00518 0.59283 D4 1.79259 -0.00031 0.00000 -0.02923 -0.02826 1.76433 D5 0.05669 -0.00039 0.00000 -0.06898 -0.06928 -0.01259 D6 -2.69986 -0.00010 0.00000 -0.03256 -0.03296 -2.73282 D7 -0.01797 0.00013 0.00000 0.01487 0.01469 -0.00328 D8 2.95902 0.00008 0.00000 0.01882 0.01810 2.97713 D9 -3.00372 0.00036 0.00000 0.04163 0.04201 -2.96170 D10 -0.02673 0.00031 0.00000 0.04557 0.04543 0.01870 D11 -1.12600 -0.00038 0.00000 -0.09308 -0.09355 -1.21955 D12 1.11725 -0.00063 0.00000 -0.11122 -0.11124 1.00601 D13 3.04597 -0.00051 0.00000 -0.08875 -0.08842 2.95755 D14 0.98387 0.00027 0.00000 -0.07316 -0.07349 0.91038 D15 -3.05607 0.00002 0.00000 -0.09130 -0.09118 3.13594 D16 -1.12735 0.00013 0.00000 -0.06883 -0.06836 -1.19571 D17 3.04751 -0.00016 0.00000 -0.09595 -0.09631 2.95120 D18 -0.99242 -0.00040 0.00000 -0.11408 -0.11400 -1.10642 D19 0.93629 -0.00029 0.00000 -0.09162 -0.09117 0.84512 D20 -0.52073 0.00016 0.00000 -0.03504 -0.03517 -0.55590 D21 -2.68650 0.00021 0.00000 -0.03075 -0.03020 -2.71671 D22 1.59100 -0.00002 0.00000 -0.03804 -0.03760 1.55340 D23 1.19128 -0.00019 0.00000 -0.02869 -0.03023 1.16104 D24 -0.97450 -0.00014 0.00000 -0.02441 -0.02526 -0.99977 D25 -2.98019 -0.00037 0.00000 -0.03169 -0.03266 -3.01285 D26 2.99051 0.00018 0.00000 -0.00881 -0.00957 2.98094 D27 0.82473 0.00023 0.00000 -0.00452 -0.00460 0.82013 D28 -1.18095 -0.00001 0.00000 -0.01181 -0.01200 -1.19295 D29 1.19551 -0.00010 0.00000 0.01702 0.01517 1.21069 D30 -1.78095 -0.00009 0.00000 0.01357 0.01226 -1.76869 D31 2.94784 0.00018 0.00000 0.00609 0.00565 2.95350 D32 -0.02862 0.00019 0.00000 0.00264 0.00274 -0.02588 D33 -0.61467 0.00022 0.00000 0.02359 0.02345 -0.59122 D34 2.69205 0.00023 0.00000 0.02014 0.02054 2.71259 D35 -0.95334 -0.00079 0.00000 -0.12155 -0.12132 -1.07466 D36 1.27814 -0.00075 0.00000 -0.13130 -0.13075 1.14739 D37 -2.90322 -0.00099 0.00000 -0.11210 -0.11202 -3.01524 D38 -3.07359 -0.00009 0.00000 -0.11003 -0.10992 3.09967 D39 -0.84212 -0.00005 0.00000 -0.11978 -0.11936 -0.96147 D40 1.25971 -0.00029 0.00000 -0.10058 -0.10062 1.15909 D41 1.15129 -0.00062 0.00000 -0.12211 -0.12221 1.02908 D42 -2.90042 -0.00057 0.00000 -0.13186 -0.13165 -3.03207 D43 -0.79860 -0.00081 0.00000 -0.11266 -0.11291 -0.91151 D44 2.80930 -0.00002 0.00000 -0.06648 -0.06698 2.74232 D45 -1.45412 0.00000 0.00000 -0.08436 -0.08472 -1.53884 D46 0.63944 0.00025 0.00000 -0.06181 -0.06159 0.57785 D47 1.05930 -0.00028 0.00000 -0.02941 -0.02847 1.03083 D48 3.07906 -0.00025 0.00000 -0.04729 -0.04621 3.03285 D49 -1.11056 0.00000 0.00000 -0.02474 -0.02308 -1.13364 D50 -0.73411 -0.00031 0.00000 -0.05251 -0.05254 -0.78665 D51 1.28564 -0.00029 0.00000 -0.07039 -0.07028 1.21537 D52 -2.90398 -0.00003 0.00000 -0.04784 -0.04715 -2.95112 D53 -0.09398 -0.00030 0.00000 0.13090 0.13110 0.03712 D54 -1.85774 -0.00023 0.00000 0.08831 0.08941 -1.76834 D55 1.78949 -0.00002 0.00000 0.07942 0.07991 1.86939 D56 1.72804 -0.00029 0.00000 0.06877 0.06795 1.79599 D57 -0.03572 -0.00023 0.00000 0.02618 0.02625 -0.00946 D58 -2.67167 -0.00002 0.00000 0.01728 0.01675 -2.65492 D59 -1.90216 -0.00007 0.00000 0.05992 0.05954 -1.84262 D60 2.61726 0.00000 0.00000 0.01733 0.01785 2.63511 D61 -0.01869 0.00021 0.00000 0.00844 0.00835 -0.01035 D62 -1.86699 -0.00053 0.00000 -0.09245 -0.09023 -1.95722 D63 1.26921 -0.00003 0.00000 -0.04665 -0.04475 1.22446 D64 2.74808 -0.00045 0.00000 -0.06802 -0.06808 2.68001 D65 -0.39891 0.00004 0.00000 -0.02223 -0.02259 -0.42150 D66 0.06212 -0.00052 0.00000 -0.06072 -0.06104 0.00108 D67 -3.08487 -0.00003 0.00000 -0.01492 -0.01555 -3.10042 D68 1.92885 0.00037 0.00000 0.03472 0.03224 1.96109 D69 -1.26831 0.00108 0.00000 0.14433 0.14233 -1.12598 D70 -0.03053 0.00017 0.00000 0.04650 0.04691 0.01638 D71 3.05549 0.00089 0.00000 0.15611 0.15700 -3.07069 D72 -2.70479 0.00027 0.00000 0.05144 0.05124 -2.65355 D73 0.38124 0.00099 0.00000 0.16105 0.16132 0.54256 D74 -0.07955 0.00030 0.00000 0.06404 0.06405 -0.01550 D75 2.08892 0.00004 0.00000 0.05117 0.05075 2.13967 D76 -2.17321 0.00030 0.00000 0.06472 0.06443 -2.10877 D77 -2.24997 0.00017 0.00000 0.06730 0.06774 -2.18223 D78 -0.08150 -0.00010 0.00000 0.05444 0.05444 -0.02706 D79 1.93956 0.00017 0.00000 0.06798 0.06812 2.00768 D80 1.99499 0.00050 0.00000 0.07849 0.07883 2.07382 D81 -2.11973 0.00023 0.00000 0.06563 0.06553 -2.05420 D82 -0.09867 0.00049 0.00000 0.07917 0.07921 -0.01946 D83 -0.08098 0.00063 0.00000 0.08931 0.09020 0.00922 D84 3.06488 0.00024 0.00000 0.05313 0.05427 3.11916 D85 0.06941 -0.00050 0.00000 -0.08447 -0.08503 -0.01562 D86 -3.02832 -0.00106 0.00000 -0.17096 -0.17196 3.08290 Item Value Threshold Converged? Maximum Force 0.005448 0.000450 NO RMS Force 0.000758 0.000300 NO Maximum Displacement 0.267439 0.001800 NO RMS Displacement 0.082102 0.001200 NO Predicted change in Energy=-1.796130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340056 -0.675450 -0.663706 2 6 0 -1.419515 -1.354507 0.149994 3 6 0 -1.380931 1.356869 0.158068 4 6 0 -2.305481 0.722420 -0.649409 5 1 0 -2.939895 -1.212677 -1.411757 6 1 0 -2.896112 1.294268 -1.380437 7 6 0 0.267679 -0.715145 -1.065911 8 1 0 -0.097159 -1.376662 -1.855636 9 6 0 0.260035 0.689390 -1.090827 10 1 0 -0.108744 1.301596 -1.916873 11 1 0 -1.208969 2.441530 0.059681 12 1 0 -1.282563 -2.445076 0.068431 13 6 0 -0.999027 0.742232 1.469354 14 1 0 0.009663 1.115747 1.795737 15 1 0 -1.731063 1.121591 2.236659 16 6 0 -1.011679 -0.776417 1.453486 17 1 0 -0.001552 -1.176361 1.744321 18 1 0 -1.737776 -1.147263 2.230139 19 6 0 1.409375 -1.126815 -0.205024 20 6 0 1.387020 1.152989 -0.234529 21 8 0 2.064654 0.026417 0.271902 22 8 0 1.893773 -2.196012 0.127951 23 8 0 1.793659 2.241133 0.139066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403788 0.000000 3 C 2.392813 2.711663 0.000000 4 C 1.398370 2.395330 1.381788 0.000000 5 H 1.099091 2.184202 3.390765 2.174455 0.000000 6 H 2.168569 3.396847 2.160252 1.100117 2.507523 7 C 2.638868 2.175737 2.917068 2.976780 3.264304 8 H 2.634954 2.402430 3.629775 3.276861 2.881852 9 C 2.967439 2.921992 2.167495 2.603423 3.736363 10 H 3.233867 3.611779 2.434522 2.601455 3.819965 11 H 3.393849 3.802944 1.102606 2.158816 4.302843 12 H 2.187668 1.102156 3.804274 3.405097 2.540968 13 C 2.891042 2.512735 1.497698 2.489251 3.986156 14 H 3.844272 3.294416 2.161909 3.390183 4.940594 15 H 3.465883 3.253044 2.120964 2.969626 4.496779 16 C 2.501455 1.483108 2.522967 2.888356 3.481086 17 H 3.393833 2.141082 3.291829 3.826669 4.312309 18 H 2.993273 2.114531 3.269785 3.479913 3.835724 19 C 3.804254 2.860157 3.753176 4.173404 4.514391 20 C 4.173545 3.783124 2.803079 3.740599 5.069954 21 O 4.557351 3.749832 3.695283 4.520101 5.423613 22 O 4.567727 3.418551 4.831931 5.172549 5.167398 23 O 5.122353 4.822161 3.295498 4.441974 6.061385 6 7 8 9 10 6 H 0.000000 7 C 3.761149 0.000000 8 H 3.897926 1.092875 0.000000 9 C 3.226610 1.404777 2.231836 0.000000 10 H 2.838528 2.221053 2.678983 1.092313 0.000000 11 H 2.497318 3.662246 4.413972 2.559615 2.533123 12 H 4.322668 2.585081 2.499745 3.680810 4.399641 13 C 3.467705 3.186858 4.044581 2.853516 3.545706 14 H 4.308536 3.407018 4.422221 2.928603 3.719145 15 H 3.804016 4.274990 5.065352 3.901721 4.462752 16 C 3.983709 2.826283 3.485245 3.199902 4.061127 17 H 4.924083 2.860527 3.606793 3.404044 4.422229 18 H 4.509886 3.882335 4.408833 4.288748 5.084129 19 C 5.077446 1.487975 2.248686 2.324700 3.336509 20 C 4.436021 2.331104 3.351106 1.489384 2.256031 21 O 5.380229 2.359826 3.341928 2.356526 3.337735 22 O 6.115577 2.502489 2.927415 3.532713 4.519363 23 O 5.019900 3.538385 4.543399 2.504505 2.954447 11 12 13 14 15 11 H 0.000000 12 H 4.887168 0.000000 13 C 2.217852 3.493123 0.000000 14 H 2.501331 4.163279 1.124053 0.000000 15 H 2.598856 4.198033 1.126298 1.795710 0.000000 16 C 3.512378 2.185447 1.518784 2.177283 2.175617 17 H 4.169533 2.461551 2.179808 2.292712 2.917908 18 H 4.227288 2.562132 2.166734 2.891965 2.268874 19 C 4.433833 3.009837 3.478114 3.315316 4.569408 20 C 2.913083 4.490493 2.960601 2.453666 3.978718 21 O 4.073624 4.165758 3.366366 2.780593 4.412158 22 O 5.580184 3.186642 4.336004 4.159222 5.347203 23 O 3.010355 5.606130 3.437363 2.682107 4.251698 16 17 18 19 20 16 C 0.000000 17 H 1.124676 0.000000 18 H 1.126026 1.803147 0.000000 19 C 2.955492 2.406889 3.979321 0.000000 20 C 3.510806 3.357060 4.596748 2.280105 0.000000 21 O 3.391830 2.807828 4.435165 1.409537 1.408838 22 O 3.494846 2.691579 4.325184 1.220121 3.406464 23 O 4.324723 4.180777 5.322110 3.407220 1.220240 21 22 23 21 O 0.000000 22 O 2.233632 0.000000 23 O 2.235185 4.438288 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306218 0.695265 -0.683901 2 6 0 1.380441 1.370784 0.126798 3 6 0 1.360689 -1.340749 0.144458 4 6 0 2.281346 -0.702752 -0.664671 5 1 0 2.902808 1.233995 -1.433467 6 1 0 2.876421 -1.273067 -1.393290 7 6 0 -0.301462 0.715412 -1.087913 8 1 0 0.059296 1.376649 -1.879744 9 6 0 -0.284043 -0.689116 -1.107845 10 1 0 0.089528 -1.301664 -1.931480 11 1 0 1.196332 -2.426920 0.049805 12 1 0 1.235970 2.460080 0.041283 13 6 0 0.973654 -0.724143 1.453312 14 1 0 -0.032634 -1.103501 1.780372 15 1 0 1.707797 -1.095687 2.222425 16 6 0 0.975766 0.794491 1.432069 17 1 0 -0.037308 1.188433 1.720839 18 1 0 1.698753 1.173122 2.207868 19 6 0 -1.446561 1.122183 -0.229220 20 6 0 -1.408349 -1.157501 -0.250630 21 8 0 -2.094130 -0.033880 0.251371 22 8 0 -1.938597 2.189159 0.099652 23 8 0 -1.807667 -2.247116 0.126558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2186208 0.8819212 0.6766968 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6175597457 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) = -0.495689052991E-01 A.U. after 15 cycles Convg = 0.6496D-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 0.009183986 -0.005761830 0.007294617 2 6 -0.010499392 0.002397197 -0.008525548 3 6 0.007246844 0.003259076 0.012026173 4 6 -0.010733199 -0.005826901 -0.007686194 5 1 0.000045285 -0.000103288 0.000935048 6 1 -0.000176762 -0.000056602 -0.000639667 7 6 0.000258919 -0.004267824 -0.000045510 8 1 0.000680267 0.000003750 -0.000231800 9 6 0.002322280 0.003751968 -0.002049169 10 1 0.000077370 0.001510544 0.000502470 11 1 0.000921988 -0.000090302 0.001142438 12 1 -0.000431091 0.000106201 -0.002749784 13 6 0.000264573 0.005494852 -0.003720814 14 1 0.000324486 0.000020352 -0.000898265 15 1 -0.000311965 -0.000826564 -0.000330031 16 6 0.000966296 0.001625982 0.003012100 17 1 -0.000060134 0.000420809 0.001154958 18 1 0.000016340 -0.000193676 0.000398158 19 6 0.001783779 -0.000370588 -0.002927951 20 6 -0.003687753 -0.000924394 0.002212398 21 8 0.000471021 0.000140426 0.001509133 22 8 -0.000376510 -0.000596169 0.001304796 23 8 0.001713368 0.000286981 -0.001687556 ------------------------------------------------------------------- Cartesian Forces: Max 0.012026173 RMS 0.003678732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012382667 RMS 0.001657220 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 15 21 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 --- -0.08901 -0.00069 0.00352 0.00629 0.00930 Eigenvalues --- 0.01028 0.01268 0.01381 0.01842 0.01975 Eigenvalues --- 0.02067 0.02299 0.02801 0.02859 0.03002 Eigenvalues --- 0.03140 0.03356 0.03562 0.03681 0.03743 Eigenvalues --- 0.03891 0.04107 0.04275 0.04726 0.05203 Eigenvalues --- 0.06019 0.06219 0.06610 0.06821 0.07666 Eigenvalues --- 0.08722 0.10502 0.10968 0.11088 0.11464 Eigenvalues --- 0.12288 0.13538 0.15353 0.16406 0.21243 Eigenvalues --- 0.24887 0.25291 0.27232 0.29530 0.30959 Eigenvalues --- 0.33046 0.35115 0.38665 0.38962 0.39664 Eigenvalues --- 0.39734 0.40387 0.40489 0.40786 0.40798 Eigenvalues --- 0.43570 0.44339 0.45821 0.46857 0.51492 Eigenvalues --- 0.85236 0.96558 0.97447 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D6 D58 1 0.60814 0.59203 -0.14622 -0.11923 -0.11909 D34 D60 D64 D46 D3 1 0.11675 0.11438 0.10681 -0.10568 -0.10319 RFO step: Lambda0=1.640860313D-05 Lambda=-1.64640430D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05873606 RMS(Int)= 0.00366457 Iteration 2 RMS(Cart)= 0.00329815 RMS(Int)= 0.00047293 Iteration 3 RMS(Cart)= 0.00002948 RMS(Int)= 0.00047194 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65278 -0.01044 0.00000 0.00602 0.00622 2.65900 R2 2.64254 0.00074 0.00000 -0.00640 -0.00592 2.63662 R3 2.07698 -0.00061 0.00000 -0.00041 -0.00041 2.07657 R4 4.11155 0.00152 0.00000 -0.07328 -0.07317 4.03837 R5 2.08277 0.00004 0.00000 0.00111 0.00111 2.08389 R6 2.80267 0.00565 0.00000 0.01647 0.01623 2.81890 R7 2.61120 0.01238 0.00000 0.00606 0.00632 2.61752 R8 4.09597 0.00162 0.00000 0.05186 0.05172 4.14769 R9 2.08362 -0.00005 0.00000 -0.00005 -0.00005 2.08357 R10 2.83024 -0.00586 0.00000 0.00122 0.00114 2.83138 R11 2.07892 0.00049 0.00000 0.00027 0.00027 2.07919 R12 2.06523 -0.00006 0.00000 0.00124 0.00124 2.06647 R13 2.65464 0.00378 0.00000 -0.00401 -0.00442 2.65022 R14 2.81186 0.00061 0.00000 0.01036 0.01030 2.82217 R15 2.06417 0.00044 0.00000 -0.00088 -0.00088 2.06329 R16 2.81453 -0.00086 0.00000 -0.00491 -0.00505 2.80947 R17 2.12415 0.00004 0.00000 -0.00132 -0.00132 2.12284 R18 2.12839 -0.00030 0.00000 -0.00108 -0.00108 2.12732 R19 2.87009 0.00122 0.00000 0.01575 0.01533 2.88541 R20 2.12533 0.00010 0.00000 -0.00343 -0.00343 2.12190 R21 2.12788 0.00033 0.00000 0.00049 0.00049 2.12837 R22 2.66364 0.00100 0.00000 -0.00299 -0.00268 2.66096 R23 2.30569 0.00073 0.00000 0.00043 0.00043 2.30612 R24 2.66232 0.00110 0.00000 0.00353 0.00377 2.66609 R25 2.30592 0.00031 0.00000 0.00029 0.00029 2.30621 A1 2.05039 0.00320 0.00000 0.00307 0.00242 2.05281 A2 2.11292 -0.00201 0.00000 -0.00021 -0.00004 2.11288 A3 2.10490 -0.00112 0.00000 0.00128 0.00148 2.10638 A4 1.61324 0.00194 0.00000 0.01142 0.01181 1.62504 A5 2.11441 -0.00166 0.00000 -0.01472 -0.01444 2.09997 A6 2.09580 0.00004 0.00000 -0.02091 -0.02184 2.07397 A7 1.72446 -0.00079 0.00000 -0.03780 -0.03827 1.68619 A8 1.73492 -0.00148 0.00000 0.03158 0.03175 1.76666 A9 2.00045 0.00169 0.00000 0.03279 0.03342 2.03387 A10 1.59925 -0.00044 0.00000 0.00936 0.00956 1.60881 A11 2.09889 0.00179 0.00000 -0.00401 -0.00384 2.09505 A12 2.08728 -0.00059 0.00000 0.01143 0.01096 2.09824 A13 1.70464 -0.00002 0.00000 0.00343 0.00346 1.70810 A14 1.75692 0.00052 0.00000 -0.03349 -0.03368 1.72324 A15 2.02870 -0.00117 0.00000 0.00050 0.00058 2.02928 A16 2.07317 -0.00303 0.00000 0.00005 -0.00050 2.07266 A17 2.09388 0.00110 0.00000 0.00088 0.00109 2.09497 A18 2.10467 0.00187 0.00000 -0.00354 -0.00334 2.10133 A19 1.53787 -0.00008 0.00000 0.04276 0.04208 1.57996 A20 1.87497 -0.00069 0.00000 0.02648 0.02623 1.90119 A21 1.76233 0.00101 0.00000 -0.04004 -0.03950 1.72283 A22 2.20255 0.00042 0.00000 0.00377 0.00261 2.20516 A23 2.10221 -0.00010 0.00000 -0.02320 -0.02253 2.07969 A24 1.86612 -0.00039 0.00000 0.00055 0.00015 1.86628 A25 1.87737 0.00000 0.00000 -0.02213 -0.02211 1.85526 A26 1.57834 0.00039 0.00000 -0.02690 -0.02645 1.55188 A27 1.71705 -0.00045 0.00000 0.02684 0.02716 1.74421 A28 2.18416 0.00009 0.00000 0.02775 0.02756 2.21172 A29 1.87224 -0.00017 0.00000 -0.00123 -0.00172 1.87052 A30 2.11273 0.00008 0.00000 -0.01428 -0.01397 2.09876 A31 1.92482 -0.00061 0.00000 -0.00363 -0.00302 1.92180 A32 1.86765 0.00016 0.00000 0.00861 0.00914 1.87679 A33 1.98131 0.00042 0.00000 -0.00083 -0.00278 1.97853 A34 1.84783 0.00050 0.00000 0.00854 0.00826 1.85609 A35 1.92066 0.00038 0.00000 0.00454 0.00511 1.92578 A36 1.91611 -0.00086 0.00000 -0.01670 -0.01610 1.90001 A37 1.98365 -0.00002 0.00000 -0.00454 -0.00672 1.97693 A38 1.91309 0.00085 0.00000 0.01930 0.01999 1.93308 A39 1.87602 -0.00007 0.00000 -0.00868 -0.00813 1.86789 A40 1.92345 -0.00063 0.00000 0.00029 0.00097 1.92442 A41 1.90443 0.00014 0.00000 -0.00525 -0.00479 1.89964 A42 1.85842 -0.00028 0.00000 -0.00136 -0.00164 1.85678 A43 1.90298 -0.00013 0.00000 -0.00033 -0.00132 1.90166 A44 2.35315 0.00026 0.00000 -0.00274 -0.00279 2.35036 A45 2.02646 -0.00010 0.00000 0.00470 0.00463 2.03109 A46 1.89834 0.00036 0.00000 0.00628 0.00398 1.90232 A47 2.35429 0.00013 0.00000 -0.00038 -0.00153 2.35276 A48 2.02945 -0.00045 0.00000 -0.00138 -0.00253 2.02691 A49 1.88495 0.00033 0.00000 -0.00361 -0.00410 1.88084 D1 -1.19321 -0.00002 0.00000 -0.01208 -0.01216 -1.20537 D2 -2.97012 -0.00001 0.00000 0.02790 0.02787 -2.94226 D3 0.59283 -0.00057 0.00000 0.02813 0.02773 0.62055 D4 1.76433 0.00036 0.00000 0.01326 0.01329 1.77762 D5 -0.01259 0.00036 0.00000 0.05324 0.05332 0.04073 D6 -2.73282 -0.00019 0.00000 0.05347 0.05318 -2.67964 D7 -0.00328 -0.00002 0.00000 0.01881 0.01882 0.01555 D8 2.97713 -0.00022 0.00000 0.00027 0.00036 2.97749 D9 -2.96170 -0.00029 0.00000 -0.00624 -0.00636 -2.96806 D10 0.01870 -0.00049 0.00000 -0.02479 -0.02482 -0.00612 D11 -1.21955 0.00059 0.00000 -0.03048 -0.03120 -1.25075 D12 1.00601 0.00087 0.00000 -0.00533 -0.00477 1.00124 D13 2.95755 0.00063 0.00000 -0.01252 -0.01296 2.94459 D14 0.91038 -0.00082 0.00000 -0.04870 -0.04904 0.86134 D15 3.13594 -0.00054 0.00000 -0.02356 -0.02261 3.11333 D16 -1.19571 -0.00078 0.00000 -0.03074 -0.03080 -1.22651 D17 2.95120 0.00035 0.00000 -0.01626 -0.01675 2.93445 D18 -1.10642 0.00063 0.00000 0.00888 0.00968 -1.09674 D19 0.84512 0.00039 0.00000 0.00170 0.00149 0.84661 D20 -0.55590 -0.00071 0.00000 -0.10037 -0.10020 -0.65609 D21 -2.71671 -0.00052 0.00000 -0.11225 -0.11197 -2.82868 D22 1.55340 -0.00059 0.00000 -0.11591 -0.11589 1.43751 D23 1.16104 0.00069 0.00000 -0.07289 -0.07317 1.08788 D24 -0.99977 0.00088 0.00000 -0.08477 -0.08494 -1.08471 D25 -3.01285 0.00081 0.00000 -0.08842 -0.08886 -3.10171 D26 2.98094 -0.00049 0.00000 -0.09018 -0.08993 2.89102 D27 0.82013 -0.00030 0.00000 -0.10206 -0.10170 0.71843 D28 -1.19295 -0.00037 0.00000 -0.10571 -0.10562 -1.29857 D29 1.21069 -0.00016 0.00000 -0.03029 -0.03026 1.18043 D30 -1.76869 0.00011 0.00000 -0.01204 -0.01215 -1.78083 D31 2.95350 -0.00022 0.00000 -0.02123 -0.02106 2.93243 D32 -0.02588 0.00006 0.00000 -0.00299 -0.00295 -0.02883 D33 -0.59122 -0.00040 0.00000 0.00123 0.00152 -0.58970 D34 2.71259 -0.00013 0.00000 0.01947 0.01963 2.73222 D35 -1.07466 0.00148 0.00000 0.00792 0.00768 -1.06697 D36 1.14739 0.00174 0.00000 0.02143 0.02206 1.16945 D37 -3.01524 0.00184 0.00000 0.00482 0.00542 -3.00982 D38 3.09967 -0.00026 0.00000 0.00997 0.00946 3.10913 D39 -0.96147 0.00000 0.00000 0.02348 0.02384 -0.93763 D40 1.15909 0.00010 0.00000 0.00687 0.00719 1.16628 D41 1.02908 0.00084 0.00000 0.01704 0.01627 1.04535 D42 -3.03207 0.00110 0.00000 0.03055 0.03065 -3.00142 D43 -0.91151 0.00120 0.00000 0.01394 0.01400 -0.89750 D44 2.74232 -0.00048 0.00000 -0.07521 -0.07554 2.66678 D45 -1.53884 -0.00011 0.00000 -0.06225 -0.06227 -1.60112 D46 0.57785 -0.00082 0.00000 -0.07776 -0.07788 0.49996 D47 1.03083 -0.00011 0.00000 -0.06926 -0.06923 0.96159 D48 3.03285 0.00026 0.00000 -0.05630 -0.05597 2.97688 D49 -1.13364 -0.00045 0.00000 -0.07181 -0.07158 -1.20522 D50 -0.78665 0.00000 0.00000 -0.05478 -0.05489 -0.84154 D51 1.21537 0.00037 0.00000 -0.04183 -0.04162 1.17374 D52 -2.95112 -0.00034 0.00000 -0.05733 -0.05723 -3.00836 D53 0.03712 0.00112 0.00000 -0.00013 -0.00014 0.03698 D54 -1.76834 0.00056 0.00000 0.03934 0.03976 -1.72858 D55 1.86939 0.00055 0.00000 0.02057 0.02064 1.89003 D56 1.79599 0.00066 0.00000 0.07941 0.07935 1.87534 D57 -0.00946 0.00009 0.00000 0.11888 0.11924 0.10978 D58 -2.65492 0.00008 0.00000 0.10011 0.10013 -2.55479 D59 -1.84262 0.00044 0.00000 0.03373 0.03358 -1.80904 D60 2.63511 -0.00012 0.00000 0.07320 0.07348 2.70858 D61 -0.01035 -0.00014 0.00000 0.05443 0.05436 0.04401 D62 -1.95722 0.00071 0.00000 -0.01449 -0.01431 -1.97153 D63 1.22446 -0.00024 0.00000 -0.06922 -0.06903 1.15543 D64 2.68001 0.00021 0.00000 -0.03540 -0.03539 2.64462 D65 -0.42150 -0.00073 0.00000 -0.09013 -0.09011 -0.51161 D66 0.00108 0.00023 0.00000 -0.00157 -0.00150 -0.00042 D67 -3.10042 -0.00071 0.00000 -0.05631 -0.05622 3.12654 D68 1.96109 -0.00022 0.00000 -0.10406 -0.10422 1.85687 D69 -1.12598 -0.00120 0.00000 -0.21508 -0.21521 -1.34119 D70 0.01638 0.00000 0.00000 -0.09024 -0.09038 -0.07400 D71 -3.07069 -0.00098 0.00000 -0.20127 -0.20137 3.01112 D72 -2.65355 -0.00002 0.00000 -0.12228 -0.12194 -2.77549 D73 0.54256 -0.00100 0.00000 -0.23330 -0.23293 0.30963 D74 -0.01550 -0.00018 0.00000 0.11984 0.11980 0.10430 D75 2.13967 0.00044 0.00000 0.14210 0.14191 2.28158 D76 -2.10877 -0.00018 0.00000 0.13755 0.13768 -1.97109 D77 -2.18223 0.00002 0.00000 0.12173 0.12187 -2.06036 D78 -0.02706 0.00064 0.00000 0.14399 0.14398 0.11692 D79 2.00768 0.00002 0.00000 0.13943 0.13976 2.14744 D80 2.07382 -0.00031 0.00000 0.11848 0.11834 2.19216 D81 -2.05420 0.00031 0.00000 0.14074 0.14045 -1.91375 D82 -0.01946 -0.00031 0.00000 0.13619 0.13623 0.11677 D83 0.00922 -0.00023 0.00000 -0.05525 -0.05508 -0.04586 D84 3.11916 0.00052 0.00000 -0.01219 -0.01181 3.10735 D85 -0.01562 0.00014 0.00000 0.08884 0.08896 0.07333 D86 3.08290 0.00093 0.00000 0.17652 0.17664 -3.02364 Item Value Threshold Converged? Maximum Force 0.012383 0.000450 NO RMS Force 0.001657 0.000300 NO Maximum Displacement 0.333224 0.001800 NO RMS Displacement 0.059541 0.001200 NO Predicted change in Energy=-1.129766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329123 -0.687685 -0.673056 2 6 0 -1.383944 -1.362237 0.121612 3 6 0 -1.409943 1.351174 0.177134 4 6 0 -2.336192 0.706748 -0.626211 5 1 0 -2.933886 -1.226943 -1.415341 6 1 0 -2.946954 1.278652 -1.340680 7 6 0 0.263268 -0.691779 -1.063299 8 1 0 -0.038169 -1.357279 -1.876967 9 6 0 0.261817 0.710353 -1.092507 10 1 0 -0.127298 1.346328 -1.890162 11 1 0 -1.261369 2.439740 0.084224 12 1 0 -1.209069 -2.442125 -0.017337 13 6 0 -0.967800 0.729216 1.466547 14 1 0 0.068773 1.075196 1.726824 15 1 0 -1.644230 1.115891 2.279065 16 6 0 -1.031086 -0.796331 1.455930 17 1 0 -0.063776 -1.228240 1.828192 18 1 0 -1.827719 -1.132359 2.177716 19 6 0 1.376523 -1.106760 -0.158435 20 6 0 1.405847 1.167927 -0.260564 21 8 0 2.018600 0.045256 0.334915 22 8 0 1.811836 -2.178486 0.230349 23 8 0 1.929230 2.247540 -0.037268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407083 0.000000 3 C 2.392627 2.714103 0.000000 4 C 1.395237 2.397230 1.385130 0.000000 5 H 1.098874 2.186972 3.391912 2.172355 0.000000 6 H 2.166545 3.399352 2.161348 1.100259 2.506741 7 C 2.621602 2.137015 2.917527 2.983976 3.260694 8 H 2.673244 2.409451 3.665626 3.332493 2.935177 9 C 2.973789 2.911742 2.194863 2.639526 3.750981 10 H 3.235211 3.600377 2.432882 2.624090 3.837201 11 H 3.390333 3.804136 1.102579 2.159450 4.300066 12 H 2.182326 1.102745 3.803589 3.399490 2.531022 13 C 2.904946 2.521151 1.498302 2.500528 3.999666 14 H 3.823229 3.260088 2.159699 3.384728 4.918232 15 H 3.526611 3.295978 2.127995 3.014438 4.560780 16 C 2.495854 1.491698 2.527969 2.880601 3.471350 17 H 3.417636 2.161761 3.345375 3.864213 4.331055 18 H 2.928488 2.115973 3.216333 3.391587 3.760666 19 C 3.764608 2.786373 3.730742 4.158350 4.491534 20 C 4.190877 3.785594 2.855491 3.788039 5.089420 21 O 4.522821 3.688339 3.672223 4.508387 5.404536 22 O 4.492902 3.300166 4.779246 5.124881 5.112299 23 O 5.210887 4.902332 3.464032 4.573261 6.133597 6 7 8 9 10 6 H 0.000000 7 C 3.776911 0.000000 8 H 3.961915 1.093531 0.000000 9 C 3.268144 1.402436 2.231697 0.000000 10 H 2.873494 2.233858 2.705108 1.091847 0.000000 11 H 2.493927 3.667115 4.445204 2.587580 2.525840 12 H 4.314587 2.515059 2.450739 3.641100 4.362347 13 C 3.478427 3.151963 4.049292 2.839202 3.514935 14 H 4.306458 3.308295 4.349216 2.849386 3.632429 15 H 3.850472 4.251778 5.095940 3.894223 4.442594 16 C 3.974561 2.834219 3.522606 3.230515 4.074819 17 H 4.963766 2.958964 3.707494 3.520601 4.523117 18 H 4.409622 3.882076 4.437740 4.296056 5.057959 19 C 5.077435 1.493427 2.239970 2.327435 3.358272 20 C 4.486177 2.325592 3.327853 1.486710 2.244538 21 O 5.383829 2.362078 3.330139 2.359274 3.353899 22 O 6.088187 2.506370 2.921931 3.535236 4.547650 23 O 5.139533 3.530972 4.499986 2.501347 2.911135 11 12 13 14 15 11 H 0.000000 12 H 4.883201 0.000000 13 C 2.218759 3.509633 0.000000 14 H 2.515828 4.128744 1.123356 0.000000 15 H 2.591619 4.257030 1.125727 1.800280 0.000000 16 C 3.522323 2.216040 1.526896 2.187621 2.170274 17 H 4.234351 2.488210 2.186247 2.309472 2.862878 18 H 4.178917 2.629918 2.170411 2.945044 2.258001 19 C 4.426626 2.913485 3.392230 3.166282 4.472866 20 C 2.974966 4.464238 2.968093 2.397097 3.969306 21 O 4.068734 4.090109 3.266034 2.607683 4.282792 22 O 5.549229 3.042486 4.208241 3.982983 5.195628 23 O 3.198691 5.642896 3.599938 2.819168 4.406319 16 17 18 19 20 16 C 0.000000 17 H 1.122859 0.000000 18 H 1.126283 1.800793 0.000000 19 C 2.915326 2.456808 3.965529 0.000000 20 C 3.569776 3.502043 4.657518 2.277168 0.000000 21 O 3.356416 2.861461 4.424575 1.408119 1.410834 22 O 3.390370 2.640831 4.258283 1.220348 3.406509 23 O 4.500918 4.419622 5.517657 3.401690 1.220391 21 22 23 21 O 0.000000 22 O 2.235780 0.000000 23 O 2.235299 4.435663 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335674 0.511766 -0.731788 2 6 0 1.433623 1.292441 0.014356 3 6 0 1.297806 -1.408103 0.248821 4 6 0 2.259624 -0.874471 -0.593039 5 1 0 2.970398 0.963843 -1.506563 6 1 0 2.834098 -1.527674 -1.266742 7 6 0 -0.252446 0.644646 -1.127732 8 1 0 0.086913 1.235839 -1.982798 9 6 0 -0.334680 -0.753943 -1.064375 10 1 0 0.014595 -1.463238 -1.817394 11 1 0 1.084423 -2.489629 0.227565 12 1 0 1.323264 2.369305 -0.195953 13 6 0 0.895510 -0.677153 1.493320 14 1 0 -0.159458 -0.942785 1.773341 15 1 0 1.548905 -1.049001 2.331214 16 6 0 1.049665 0.837874 1.382241 17 1 0 0.110408 1.350310 1.722854 18 1 0 1.866019 1.172711 2.082215 19 6 0 -1.337590 1.184072 -0.254916 20 6 0 -1.502701 -1.086593 -0.206834 21 8 0 -2.046491 0.107461 0.311800 22 8 0 -1.707608 2.303163 0.061265 23 8 0 -2.089211 -2.115986 0.085927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210428 0.8804839 0.6761968 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6310962989 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) = -0.493318988603E-01 A.U. after 16 cycles Convg = 0.3593D-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 0.006744417 -0.005736776 0.007718544 2 6 -0.006651097 0.005656161 -0.006428890 3 6 0.008778294 0.001051892 0.010214046 4 6 -0.006192135 -0.003587347 -0.006250353 5 1 0.000695429 -0.000201087 0.000130670 6 1 -0.000573197 -0.000022011 -0.000093106 7 6 0.002607220 -0.010194916 0.000991936 8 1 -0.001391571 0.000582580 -0.000364297 9 6 -0.001442981 0.008540577 0.000752453 10 1 0.000470124 -0.000312457 -0.000906900 11 1 0.000795883 -0.000398569 0.001157051 12 1 -0.000916832 0.000472256 0.001210876 13 6 -0.002746145 0.000085183 -0.005120831 14 1 -0.000156148 -0.000397610 0.000022413 15 1 0.000041141 0.000175427 -0.000446223 16 6 -0.001079246 0.003142365 -0.001910377 17 1 0.000467024 0.000369602 -0.000820879 18 1 0.000188970 -0.000242743 0.000139596 19 6 -0.001474346 0.000760600 0.000561807 20 6 0.001166221 0.000499252 -0.001476545 21 8 0.001394138 -0.000257141 -0.000772476 22 8 0.000663259 -0.000048773 -0.000303997 23 8 -0.001388424 0.000063534 0.001995480 ------------------------------------------------------------------- Cartesian Forces: Max 0.010214046 RMS 0.003385028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010044748 RMS 0.001487710 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 10 16 19 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08857 -0.00065 0.00196 0.00750 0.00851 Eigenvalues --- 0.01118 0.01261 0.01385 0.01811 0.01982 Eigenvalues --- 0.02134 0.02306 0.02799 0.02909 0.02992 Eigenvalues --- 0.03110 0.03404 0.03560 0.03658 0.03730 Eigenvalues --- 0.03894 0.04117 0.04272 0.04743 0.05275 Eigenvalues --- 0.06034 0.06198 0.06589 0.06768 0.07544 Eigenvalues --- 0.08718 0.10541 0.10967 0.11118 0.11354 Eigenvalues --- 0.12277 0.13549 0.15426 0.16416 0.20917 Eigenvalues --- 0.24841 0.25513 0.27980 0.29735 0.30931 Eigenvalues --- 0.32899 0.35626 0.38689 0.39005 0.39665 Eigenvalues --- 0.39735 0.40387 0.40499 0.40792 0.40798 Eigenvalues --- 0.43587 0.44519 0.45952 0.46809 0.51512 Eigenvalues --- 0.85336 0.96543 0.97446 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D58 D6 1 0.60875 0.58701 -0.13760 -0.12413 -0.12143 D34 D60 D64 D46 D33 1 0.11866 0.11413 0.10863 -0.10714 0.10563 RFO step: Lambda0=8.583209509D-06 Lambda=-2.76285867D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12955193 RMS(Int)= 0.00723121 Iteration 2 RMS(Cart)= 0.00888418 RMS(Int)= 0.00187127 Iteration 3 RMS(Cart)= 0.00004808 RMS(Int)= 0.00187080 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00187080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65900 -0.01004 0.00000 -0.04248 -0.04148 2.61752 R2 2.63662 0.00079 0.00000 0.01073 0.01213 2.64875 R3 2.07657 -0.00037 0.00000 -0.00002 -0.00002 2.07655 R4 4.03837 0.00045 0.00000 -0.01193 -0.01056 4.02781 R5 2.08389 -0.00076 0.00000 -0.00009 -0.00009 2.08380 R6 2.81890 -0.00161 0.00000 -0.00980 -0.00990 2.80900 R7 2.61752 0.00842 0.00000 0.04273 0.04302 2.66054 R8 4.14769 -0.00113 0.00000 0.00823 0.00655 4.15424 R9 2.08357 -0.00038 0.00000 -0.00525 -0.00525 2.07832 R10 2.83138 -0.00723 0.00000 -0.06171 -0.06228 2.76910 R11 2.07919 0.00037 0.00000 -0.00172 -0.00172 2.07747 R12 2.06647 0.00030 0.00000 -0.00230 -0.00230 2.06417 R13 2.65022 0.00666 0.00000 0.06506 0.06457 2.71479 R14 2.82217 -0.00032 0.00000 -0.01036 -0.00975 2.81242 R15 2.06329 0.00031 0.00000 -0.00240 -0.00240 2.06089 R16 2.80947 0.00015 0.00000 -0.00550 -0.00610 2.80338 R17 2.12284 -0.00026 0.00000 0.00440 0.00440 2.12723 R18 2.12732 -0.00029 0.00000 -0.00156 -0.00156 2.12576 R19 2.88541 -0.00262 0.00000 -0.03061 -0.03146 2.85396 R20 2.12190 -0.00001 0.00000 0.00161 0.00161 2.12351 R21 2.12837 0.00003 0.00000 -0.00031 -0.00031 2.12806 R22 2.66096 0.00079 0.00000 -0.00671 -0.00634 2.65462 R23 2.30612 0.00018 0.00000 0.00127 0.00127 2.30739 R24 2.66609 0.00068 0.00000 -0.00434 -0.00473 2.66136 R25 2.30621 -0.00017 0.00000 -0.00021 -0.00021 2.30600 A1 2.05281 0.00186 0.00000 -0.00301 -0.00416 2.04865 A2 2.11288 -0.00148 0.00000 0.00144 0.00192 2.11480 A3 2.10638 -0.00032 0.00000 0.00202 0.00246 2.10884 A4 1.62504 0.00190 0.00000 0.01215 0.00925 1.63430 A5 2.09997 -0.00041 0.00000 0.04987 0.05025 2.15022 A6 2.07397 -0.00015 0.00000 0.01213 0.01273 2.08670 A7 1.68619 -0.00023 0.00000 0.01155 0.01284 1.69903 A8 1.76666 -0.00103 0.00000 -0.01321 -0.01334 1.75333 A9 2.03387 0.00028 0.00000 -0.06468 -0.06540 1.96848 A10 1.60881 -0.00021 0.00000 0.07335 0.07089 1.67970 A11 2.09505 0.00143 0.00000 -0.01618 -0.01751 2.07754 A12 2.09824 -0.00126 0.00000 -0.00935 -0.00726 2.09097 A13 1.70810 -0.00070 0.00000 0.02416 0.02848 1.73658 A14 1.72324 0.00107 0.00000 -0.08032 -0.08282 1.64041 A15 2.02928 -0.00021 0.00000 0.01816 0.01776 2.04704 A16 2.07266 -0.00239 0.00000 -0.00360 -0.00574 2.06692 A17 2.09497 0.00097 0.00000 0.00004 0.00066 2.09563 A18 2.10133 0.00149 0.00000 0.00177 0.00298 2.10431 A19 1.57996 -0.00014 0.00000 0.09932 0.10204 1.68199 A20 1.90119 -0.00141 0.00000 -0.04445 -0.05223 1.84896 A21 1.72283 0.00181 0.00000 -0.07185 -0.06942 1.65342 A22 2.20516 0.00052 0.00000 -0.03069 -0.02980 2.17536 A23 2.07969 0.00070 0.00000 0.04695 0.04827 2.12796 A24 1.86628 -0.00120 0.00000 -0.01162 -0.01358 1.85270 A25 1.85526 -0.00060 0.00000 0.03172 0.02377 1.87903 A26 1.55188 0.00067 0.00000 -0.06736 -0.06286 1.48902 A27 1.74421 -0.00034 0.00000 0.05596 0.05828 1.80250 A28 2.21172 0.00011 0.00000 0.03018 0.02983 2.24155 A29 1.87052 -0.00017 0.00000 -0.00901 -0.00860 1.86193 A30 2.09876 0.00016 0.00000 -0.02684 -0.02638 2.07238 A31 1.92180 -0.00020 0.00000 0.00364 0.00383 1.92563 A32 1.87679 0.00002 0.00000 0.01587 0.01607 1.89286 A33 1.97853 0.00021 0.00000 0.00026 -0.00101 1.97752 A34 1.85609 0.00009 0.00000 -0.00464 -0.00478 1.85131 A35 1.92578 0.00006 0.00000 -0.02642 -0.02734 1.89844 A36 1.90001 -0.00018 0.00000 0.01234 0.01387 1.91388 A37 1.97693 0.00172 0.00000 0.02401 0.02315 2.00008 A38 1.93308 -0.00052 0.00000 -0.01133 -0.01092 1.92216 A39 1.86789 -0.00071 0.00000 -0.00981 -0.00961 1.85828 A40 1.92442 -0.00066 0.00000 -0.01013 -0.01080 1.91362 A41 1.89964 -0.00035 0.00000 -0.00547 -0.00412 1.89551 A42 1.85678 0.00044 0.00000 0.01226 0.01205 1.86884 A43 1.90166 0.00057 0.00000 0.01195 0.01109 1.91274 A44 2.35036 0.00004 0.00000 -0.00248 -0.00233 2.34802 A45 2.03109 -0.00061 0.00000 -0.00993 -0.00991 2.02118 A46 1.90232 -0.00022 0.00000 0.00972 0.00723 1.90955 A47 2.35276 0.00039 0.00000 -0.00119 -0.00004 2.35272 A48 2.02691 -0.00014 0.00000 -0.00781 -0.00654 2.02037 A49 1.88084 0.00109 0.00000 0.00776 0.00511 1.88595 D1 -1.20537 -0.00041 0.00000 -0.05161 -0.04893 -1.25430 D2 -2.94226 -0.00122 0.00000 -0.08006 -0.07883 -3.02108 D3 0.62055 -0.00052 0.00000 -0.05741 -0.05637 0.56419 D4 1.77762 -0.00003 0.00000 -0.04823 -0.04715 1.73047 D5 0.04073 -0.00085 0.00000 -0.07669 -0.07705 -0.03632 D6 -2.67964 -0.00014 0.00000 -0.05403 -0.05459 -2.73423 D7 0.01555 -0.00024 0.00000 0.02867 0.02783 0.04337 D8 2.97749 0.00034 0.00000 0.01761 0.01549 2.99297 D9 -2.96806 -0.00051 0.00000 0.02535 0.02611 -2.94195 D10 -0.00612 0.00008 0.00000 0.01430 0.01377 0.00765 D11 -1.25075 0.00087 0.00000 0.18638 0.18562 -1.06513 D12 1.00124 0.00097 0.00000 0.18445 0.18171 1.18296 D13 2.94459 0.00001 0.00000 0.12766 0.12851 3.07310 D14 0.86134 0.00074 0.00000 0.24060 0.24039 1.10173 D15 3.11333 0.00084 0.00000 0.23867 0.23648 -2.93337 D16 -1.22651 -0.00012 0.00000 0.18188 0.18328 -1.04323 D17 2.93445 0.00071 0.00000 0.17300 0.17249 3.10695 D18 -1.09674 0.00081 0.00000 0.17107 0.16858 -0.92816 D19 0.84661 -0.00015 0.00000 0.11428 0.11538 0.96198 D20 -0.65609 -0.00067 0.00000 0.05807 0.05772 -0.59837 D21 -2.82868 -0.00069 0.00000 0.06222 0.06326 -2.76542 D22 1.43751 -0.00055 0.00000 0.05911 0.05995 1.49746 D23 1.08788 0.00091 0.00000 0.06817 0.06439 1.15227 D24 -1.08471 0.00089 0.00000 0.07233 0.06993 -1.01478 D25 -3.10171 0.00104 0.00000 0.06921 0.06662 -3.03509 D26 2.89102 0.00016 0.00000 0.05339 0.05241 2.94342 D27 0.71843 0.00014 0.00000 0.05754 0.05794 0.77637 D28 -1.29857 0.00029 0.00000 0.05442 0.05464 -1.24393 D29 1.18043 0.00107 0.00000 -0.07574 -0.08031 1.10012 D30 -1.78083 0.00054 0.00000 -0.06446 -0.06766 -1.84849 D31 2.93243 0.00034 0.00000 -0.00632 -0.00826 2.92417 D32 -0.02883 -0.00019 0.00000 0.00496 0.00440 -0.02444 D33 -0.58970 0.00014 0.00000 -0.02464 -0.02474 -0.61444 D34 2.73222 -0.00039 0.00000 -0.01336 -0.01209 2.72013 D35 -1.06697 0.00060 0.00000 0.19987 0.20291 -0.86406 D36 1.16945 0.00084 0.00000 0.21440 0.21680 1.38625 D37 -3.00982 0.00110 0.00000 0.17867 0.18017 -2.82965 D38 3.10913 -0.00072 0.00000 0.19983 0.20016 -2.97389 D39 -0.93763 -0.00049 0.00000 0.21436 0.21405 -0.72358 D40 1.16628 -0.00022 0.00000 0.17863 0.17742 1.34370 D41 1.04535 -0.00058 0.00000 0.19417 0.19522 1.24057 D42 -3.00142 -0.00035 0.00000 0.20870 0.20911 -2.79231 D43 -0.89750 -0.00008 0.00000 0.17297 0.17248 -0.72503 D44 2.66678 -0.00034 0.00000 0.00430 0.00308 2.66986 D45 -1.60112 -0.00034 0.00000 0.00952 0.00849 -1.59262 D46 0.49996 -0.00042 0.00000 0.03603 0.03664 0.53660 D47 0.96159 -0.00046 0.00000 -0.03124 -0.02880 0.93279 D48 2.97688 -0.00045 0.00000 -0.02602 -0.02338 2.95350 D49 -1.20522 -0.00053 0.00000 0.00049 0.00476 -1.20047 D50 -0.84154 -0.00018 0.00000 -0.02032 -0.02043 -0.86197 D51 1.17374 -0.00017 0.00000 -0.01510 -0.01501 1.15873 D52 -3.00836 -0.00025 0.00000 0.01141 0.01313 -2.99523 D53 0.03698 0.00127 0.00000 -0.19864 -0.19654 -0.15956 D54 -1.72858 0.00082 0.00000 -0.14879 -0.14547 -1.87405 D55 1.89003 0.00059 0.00000 -0.12671 -0.12445 1.76559 D56 1.87534 0.00017 0.00000 -0.11867 -0.11979 1.75555 D57 0.10978 -0.00028 0.00000 -0.06883 -0.06872 0.04106 D58 -2.55479 -0.00052 0.00000 -0.04675 -0.04770 -2.60249 D59 -1.80904 0.00033 0.00000 -0.09358 -0.09423 -1.90327 D60 2.70858 -0.00012 0.00000 -0.04374 -0.04316 2.66542 D61 0.04401 -0.00036 0.00000 -0.02165 -0.02214 0.02187 D62 -1.97153 0.00105 0.00000 0.02952 0.03351 -1.93802 D63 1.15543 0.00120 0.00000 -0.01258 -0.00948 1.14595 D64 2.64462 0.00003 0.00000 -0.05449 -0.05406 2.59056 D65 -0.51161 0.00018 0.00000 -0.09659 -0.09705 -0.60866 D66 -0.00042 -0.00012 0.00000 -0.05060 -0.05073 -0.05115 D67 3.12654 0.00004 0.00000 -0.09270 -0.09372 3.03282 D68 1.85687 -0.00009 0.00000 0.14095 0.13507 1.99194 D69 -1.34119 0.00050 0.00000 0.15789 0.15306 -1.18813 D70 -0.07400 0.00075 0.00000 0.08695 0.08788 0.01388 D71 3.01112 0.00134 0.00000 0.10389 0.10588 3.11700 D72 -2.77549 0.00054 0.00000 0.08910 0.08872 -2.68678 D73 0.30963 0.00113 0.00000 0.10604 0.10671 0.41634 D74 0.10430 -0.00041 0.00000 -0.05709 -0.05726 0.04704 D75 2.28158 -0.00033 0.00000 -0.06201 -0.06296 2.21862 D76 -1.97109 -0.00037 0.00000 -0.05612 -0.05689 -2.02798 D77 -2.06036 -0.00035 0.00000 -0.04169 -0.04093 -2.10129 D78 0.11692 -0.00026 0.00000 -0.04661 -0.04663 0.07029 D79 2.14744 -0.00030 0.00000 -0.04071 -0.04056 2.10688 D80 2.19216 -0.00038 0.00000 -0.02836 -0.02768 2.16449 D81 -1.91375 -0.00029 0.00000 -0.03328 -0.03337 -1.94712 D82 0.11677 -0.00033 0.00000 -0.02739 -0.02730 0.08947 D83 -0.04586 0.00056 0.00000 0.10467 0.10611 0.06025 D84 3.10735 0.00043 0.00000 0.13806 0.14011 -3.03573 D85 0.07333 -0.00075 0.00000 -0.11756 -0.11945 -0.04612 D86 -3.02364 -0.00124 0.00000 -0.13106 -0.13376 3.12579 Item Value Threshold Converged? Maximum Force 0.010045 0.000450 NO RMS Force 0.001488 0.000300 NO Maximum Displacement 0.717818 0.001800 NO RMS Displacement 0.131320 0.001200 NO Predicted change in Energy=-2.748985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.321650 -0.754015 -0.649849 2 6 0 -1.340265 -1.334141 0.136871 3 6 0 -1.479268 1.371636 0.123183 4 6 0 -2.414185 0.644535 -0.638018 5 1 0 -2.902018 -1.350722 -1.367217 6 1 0 -3.078648 1.158648 -1.347068 7 6 0 0.247438 -0.691501 -1.131665 8 1 0 -0.084925 -1.228095 -2.023153 9 6 0 0.295108 0.739155 -1.010046 10 1 0 -0.011379 1.491882 -1.737246 11 1 0 -1.406589 2.459872 -0.018320 12 1 0 -1.109261 -2.412185 0.116791 13 6 0 -0.990211 0.825009 1.391747 14 1 0 0.038776 1.221605 1.617715 15 1 0 -1.655632 1.195949 2.219409 16 6 0 -0.945040 -0.684399 1.414055 17 1 0 0.080077 -1.027123 1.721314 18 1 0 -1.665612 -1.053876 2.196620 19 6 0 1.327287 -1.217901 -0.253161 20 6 0 1.416082 1.051159 -0.089831 21 8 0 2.035987 -0.146640 0.315611 22 8 0 1.676111 -2.333355 0.100354 23 8 0 1.913152 2.078302 0.342584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385132 0.000000 3 C 2.413624 2.709380 0.000000 4 C 1.401659 2.380949 1.407897 0.000000 5 H 1.098864 2.168324 3.414197 2.179624 0.000000 6 H 2.171967 3.382018 2.182892 1.099352 2.515659 7 C 2.614626 2.131425 2.968618 3.018761 3.226318 8 H 2.667144 2.500566 3.648226 3.294055 2.895049 9 C 3.034258 2.878962 2.198329 2.736353 3.836244 10 H 3.400564 3.642068 2.372836 2.774847 4.071009 11 H 3.400771 3.797766 1.099802 2.166732 4.310042 12 H 2.192522 1.102699 3.801875 3.408241 2.557922 13 C 2.904163 2.521742 1.465344 2.486005 4.000087 14 H 3.823158 3.259830 2.135554 3.382064 4.916803 15 H 3.532504 3.292078 2.110955 3.007382 4.571968 16 C 2.481855 1.486461 2.485765 2.852272 3.465433 17 H 3.386044 2.149904 3.277136 3.818669 4.305418 18 H 2.936442 2.104035 3.196401 3.388235 3.783880 19 C 3.699634 2.698420 3.837197 4.197070 4.375589 20 C 4.188426 3.652191 2.920809 3.890603 5.103600 21 O 4.504444 3.583460 3.833954 4.619459 5.354028 22 O 4.363394 3.177780 4.866610 5.113076 4.906995 23 O 5.190424 4.719302 3.472179 4.662952 6.153657 6 7 8 9 10 6 H 0.000000 7 C 3.812125 0.000000 8 H 3.887932 1.092313 0.000000 9 C 3.416400 1.436607 2.245191 0.000000 10 H 3.109891 2.280543 2.735951 1.090574 0.000000 11 H 2.500908 3.729142 4.400824 2.615370 2.416262 12 H 4.332692 2.521910 2.651546 3.629457 4.459208 13 C 3.460346 3.193617 4.086113 2.725440 3.345658 14 H 4.302584 3.355981 4.390017 2.683951 3.366204 15 H 3.840068 4.291135 5.132489 3.800451 4.294911 16 C 3.946252 2.811182 3.584662 3.072578 3.941905 17 H 4.916310 2.877523 3.753485 3.259801 4.279648 18 H 4.410177 3.855977 4.509480 4.164384 4.969172 19 C 5.124146 1.488267 2.264358 2.338447 3.367114 20 C 4.668489 2.342650 3.344511 1.483484 2.223928 21 O 5.534236 2.364400 3.337309 2.360648 3.330268 22 O 6.074277 2.500932 2.971890 3.546896 4.566929 23 O 5.349650 3.552440 4.530043 2.498198 2.893683 11 12 13 14 15 11 H 0.000000 12 H 4.882991 0.000000 13 C 2.198735 3.481252 0.000000 14 H 2.509780 4.095753 1.125683 0.000000 15 H 2.582045 4.211669 1.124903 1.798253 0.000000 16 C 3.485852 2.166820 1.510249 2.154582 2.165466 17 H 4.170808 2.430517 2.164376 2.251492 2.864059 18 H 4.161668 2.545628 2.152719 2.901359 2.249963 19 C 4.588599 2.738603 3.500000 3.333410 4.564874 20 C 3.155480 4.291247 2.834865 2.200395 3.845644 21 O 4.330906 3.881341 3.355599 2.748895 4.365208 22 O 5.700189 2.786535 4.330385 4.197736 5.295932 23 O 3.361031 5.417605 3.331816 2.423463 4.127619 16 17 18 19 20 16 C 0.000000 17 H 1.123713 0.000000 18 H 1.126120 1.809437 0.000000 19 C 2.868397 2.343178 3.871147 0.000000 20 C 3.293741 3.063399 4.376742 2.276663 0.000000 21 O 3.222155 2.564534 4.250072 1.404762 1.408329 22 O 3.363822 2.623181 4.147109 1.221020 3.399812 23 O 4.117017 3.860664 5.104463 3.400457 1.220281 21 22 23 21 O 0.000000 22 O 2.226560 0.000000 23 O 2.228494 4.424657 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.261855 0.885560 -0.530424 2 6 0 1.223415 1.350576 0.259509 3 6 0 1.503304 -1.334932 0.034904 4 6 0 2.426475 -0.503055 -0.626842 5 1 0 2.836365 1.566728 -1.173425 6 1 0 3.142352 -0.924208 -1.347067 7 6 0 -0.281083 0.737386 -1.120149 8 1 0 0.055442 1.360887 -1.951501 9 6 0 -0.258747 -0.699040 -1.115517 10 1 0 0.112952 -1.373711 -1.887534 11 1 0 1.492542 -2.410141 -0.196124 12 1 0 0.937572 2.414062 0.316397 13 6 0 0.940243 -0.918742 1.322142 14 1 0 -0.074337 -1.382315 1.473444 15 1 0 1.593210 -1.323381 2.143913 16 6 0 0.815875 0.579736 1.463370 17 1 0 -0.236262 0.845628 1.754988 18 1 0 1.487045 0.918526 2.301761 19 6 0 -1.418365 1.136584 -0.247126 20 6 0 -1.395015 -1.139846 -0.269758 21 8 0 -2.090820 -0.011049 0.204648 22 8 0 -1.837451 2.200911 0.180034 23 8 0 -1.853556 -2.222043 0.058380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2375626 0.8966073 0.6800833 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 472.3822047110 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) = -0.446590839088E-01 A.U. after 16 cycles Convg = 0.5262D-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 -0.008069855 0.013084988 -0.004616016 2 6 0.012279344 -0.008203075 0.003228125 3 6 -0.013955571 -0.004626865 -0.022159768 4 6 0.010546802 0.000555663 0.000138246 5 1 -0.000931870 0.000340350 0.000130143 6 1 0.000132992 0.000266802 0.000745253 7 6 -0.000135304 0.027528303 0.005364514 8 1 -0.001228022 -0.001102503 0.002539297 9 6 -0.005296082 -0.018485464 -0.002918059 10 1 -0.000209169 -0.003301896 -0.003879871 11 1 0.001317244 0.001536167 0.000171517 12 1 -0.002516858 -0.001734172 -0.004616623 13 6 0.005988645 0.001303721 0.014844088 14 1 -0.002283334 0.002959378 0.004920881 15 1 -0.001156747 0.000287005 0.001091034 16 6 -0.002432621 -0.005936449 0.007964230 17 1 -0.000447643 -0.001089323 0.002123096 18 1 0.000682410 -0.001310824 0.001653132 19 6 0.000182820 -0.003006463 -0.002508102 20 6 0.003772547 -0.000359380 -0.006112667 21 8 0.000557094 0.000414606 0.002992451 22 8 0.001779875 -0.001919773 -0.002088884 23 8 0.001423302 0.002799206 0.000993983 ------------------------------------------------------------------- Cartesian Forces: Max 0.027528303 RMS 0.006652993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021062849 RMS 0.003642338 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 --- -0.08848 -0.00399 0.00360 0.00756 0.00881 Eigenvalues --- 0.01143 0.01274 0.01452 0.01825 0.01998 Eigenvalues --- 0.02159 0.02327 0.02822 0.02977 0.03035 Eigenvalues --- 0.03139 0.03429 0.03580 0.03665 0.03750 Eigenvalues --- 0.03897 0.04184 0.04283 0.04749 0.05287 Eigenvalues --- 0.06123 0.06233 0.06585 0.06773 0.07702 Eigenvalues --- 0.08715 0.10528 0.11008 0.11140 0.11698 Eigenvalues --- 0.12280 0.13549 0.15431 0.16419 0.20996 Eigenvalues --- 0.24996 0.25580 0.28432 0.30242 0.31079 Eigenvalues --- 0.33111 0.35603 0.38681 0.39084 0.39666 Eigenvalues --- 0.39736 0.40393 0.40514 0.40793 0.40799 Eigenvalues --- 0.43580 0.44547 0.45968 0.47079 0.51545 Eigenvalues --- 0.85390 0.96567 0.97459 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D58 D6 1 0.60896 0.58672 -0.13634 -0.12207 -0.12149 D34 D60 D64 D46 D33 1 0.11928 0.11549 0.11254 -0.10679 0.10537 RFO step: Lambda0=1.346563304D-06 Lambda=-1.27343056D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12386307 RMS(Int)= 0.00632665 Iteration 2 RMS(Cart)= 0.00845114 RMS(Int)= 0.00142527 Iteration 3 RMS(Cart)= 0.00003598 RMS(Int)= 0.00142496 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00142496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61752 0.00960 0.00000 0.02989 0.02945 2.64697 R2 2.64875 -0.00979 0.00000 -0.01016 -0.01138 2.63737 R3 2.07655 0.00022 0.00000 0.00071 0.00071 2.07726 R4 4.02781 0.00178 0.00000 -0.01251 -0.01096 4.01685 R5 2.08380 0.00125 0.00000 0.00272 0.00272 2.08652 R6 2.80900 0.00918 0.00000 0.03604 0.03685 2.84585 R7 2.66054 -0.01205 0.00000 -0.05141 -0.05211 2.60843 R8 4.15424 0.00465 0.00000 0.05528 0.05282 4.20706 R9 2.07832 0.00158 0.00000 0.00458 0.00458 2.08290 R10 2.76910 0.02106 0.00000 0.08817 0.08925 2.85835 R11 2.07747 -0.00044 0.00000 -0.00007 -0.00007 2.07740 R12 2.06417 -0.00116 0.00000 0.00308 0.00308 2.06726 R13 2.71479 -0.01666 0.00000 -0.11010 -0.11081 2.60399 R14 2.81242 0.00108 0.00000 0.00225 0.00278 2.81520 R15 2.06089 0.00037 0.00000 0.00617 0.00617 2.06705 R16 2.80338 0.00288 0.00000 0.01775 0.01730 2.82068 R17 2.12723 -0.00006 0.00000 -0.00462 -0.00462 2.12262 R18 2.12576 0.00158 0.00000 0.00167 0.00167 2.12743 R19 2.85396 0.00883 0.00000 0.02708 0.02964 2.88360 R20 2.12351 0.00050 0.00000 0.00197 0.00197 2.12548 R21 2.12806 0.00114 0.00000 -0.00160 -0.00160 2.12646 R22 2.65462 0.00060 0.00000 0.00786 0.00798 2.66260 R23 2.30739 0.00166 0.00000 -0.00031 -0.00031 2.30708 R24 2.66136 0.00053 0.00000 0.00752 0.00709 2.66845 R25 2.30600 0.00329 0.00000 0.00224 0.00224 2.30824 A1 2.04865 0.00111 0.00000 0.01351 0.01244 2.06109 A2 2.11480 0.00025 0.00000 -0.01161 -0.01191 2.10288 A3 2.10884 -0.00158 0.00000 -0.01072 -0.01121 2.09763 A4 1.63430 -0.00839 0.00000 -0.08364 -0.08162 1.55268 A5 2.15022 -0.00136 0.00000 -0.06601 -0.06629 2.08393 A6 2.08670 0.00048 0.00000 0.00441 0.00503 2.09173 A7 1.69903 0.00154 0.00000 0.03198 0.02702 1.72604 A8 1.75333 0.00833 0.00000 0.06768 0.06390 1.81723 A9 1.96848 0.00057 0.00000 0.05671 0.05633 2.02480 A10 1.67970 -0.00533 0.00000 -0.02966 -0.03043 1.64927 A11 2.07754 -0.00157 0.00000 0.02031 0.01933 2.09687 A12 2.09097 0.00228 0.00000 0.01021 0.00981 2.10079 A13 1.73658 -0.00007 0.00000 -0.01746 -0.01514 1.72144 A14 1.64041 0.00704 0.00000 0.05627 0.05488 1.69530 A15 2.04704 -0.00126 0.00000 -0.03386 -0.03228 2.01476 A16 2.06692 0.00293 0.00000 -0.00858 -0.00951 2.05742 A17 2.09563 -0.00092 0.00000 0.00779 0.00777 2.10340 A18 2.10431 -0.00196 0.00000 0.00794 0.00802 2.11233 A19 1.68199 -0.00293 0.00000 -0.06287 -0.06206 1.61993 A20 1.84896 0.00378 0.00000 0.03515 0.03152 1.88048 A21 1.65342 0.00091 0.00000 0.00468 0.00548 1.65889 A22 2.17536 -0.00196 0.00000 -0.01944 -0.01721 2.15814 A23 2.12796 -0.00257 0.00000 -0.00529 -0.00612 2.12184 A24 1.85270 0.00385 0.00000 0.04206 0.04003 1.89273 A25 1.87903 -0.00061 0.00000 -0.03133 -0.03595 1.84308 A26 1.48902 -0.00092 0.00000 0.00587 0.00630 1.49532 A27 1.80250 0.00412 0.00000 0.09521 0.09656 1.89906 A28 2.24155 -0.00134 0.00000 -0.04301 -0.04171 2.19984 A29 1.86193 0.00034 0.00000 -0.00118 -0.00140 1.86052 A30 2.07238 -0.00007 0.00000 0.01462 0.01160 2.08398 A31 1.92563 0.00245 0.00000 -0.00790 -0.00602 1.91962 A32 1.89286 0.00057 0.00000 -0.00973 -0.01034 1.88252 A33 1.97752 -0.00397 0.00000 -0.01700 -0.01907 1.95845 A34 1.85131 -0.00220 0.00000 -0.01202 -0.01263 1.83869 A35 1.89844 0.00091 0.00000 0.04344 0.04339 1.94183 A36 1.91388 0.00237 0.00000 0.00315 0.00414 1.91802 A37 2.00008 -0.00496 0.00000 -0.01569 -0.01814 1.98194 A38 1.92216 0.00248 0.00000 -0.00296 -0.00338 1.91877 A39 1.85828 0.00101 0.00000 0.00406 0.00602 1.86429 A40 1.91362 0.00069 0.00000 0.00123 0.00282 1.91644 A41 1.89551 0.00283 0.00000 0.02426 0.02401 1.91952 A42 1.86884 -0.00190 0.00000 -0.01017 -0.01059 1.85825 A43 1.91274 -0.00110 0.00000 -0.02590 -0.02555 1.88719 A44 2.34802 -0.00021 0.00000 0.00653 0.00621 2.35423 A45 2.02118 0.00138 0.00000 0.02074 0.02033 2.04151 A46 1.90955 0.00033 0.00000 -0.00686 -0.00807 1.90148 A47 2.35272 -0.00019 0.00000 0.00468 0.00468 2.35740 A48 2.02037 -0.00015 0.00000 0.00381 0.00380 2.02417 A49 1.88595 -0.00331 0.00000 -0.00612 -0.00685 1.87910 D1 -1.25430 -0.00030 0.00000 0.01653 0.01936 -1.23494 D2 -3.02108 0.00380 0.00000 0.04751 0.04726 -2.97383 D3 0.56419 0.00449 0.00000 0.04625 0.04600 0.61019 D4 1.73047 -0.00194 0.00000 -0.04740 -0.04509 1.68538 D5 -0.03632 0.00216 0.00000 -0.01641 -0.01719 -0.05351 D6 -2.73423 0.00285 0.00000 -0.01767 -0.01845 -2.75268 D7 0.04337 -0.00066 0.00000 -0.06765 -0.06750 -0.02413 D8 2.99297 -0.00056 0.00000 -0.02519 -0.02574 2.96724 D9 -2.94195 0.00080 0.00000 -0.00386 -0.00318 -2.94514 D10 0.00765 0.00090 0.00000 0.03860 0.03859 0.04623 D11 -1.06513 0.00020 0.00000 0.15815 0.15871 -0.90641 D12 1.18296 -0.00190 0.00000 0.12110 0.12277 1.30573 D13 3.07310 0.00315 0.00000 0.17342 0.17358 -3.03651 D14 1.10173 -0.00261 0.00000 0.07933 0.07949 1.18122 D15 -2.93337 -0.00470 0.00000 0.04228 0.04355 -2.88982 D16 -1.04323 0.00035 0.00000 0.09460 0.09435 -0.94888 D17 3.10695 0.00029 0.00000 0.16227 0.16533 -3.01091 D18 -0.92816 -0.00181 0.00000 0.12522 0.12939 -0.79877 D19 0.96198 0.00325 0.00000 0.17754 0.18020 1.14218 D20 -0.59837 -0.00041 0.00000 0.06246 0.06335 -0.53502 D21 -2.76542 0.00042 0.00000 0.07502 0.07566 -2.68976 D22 1.49746 0.00085 0.00000 0.08626 0.08656 1.58401 D23 1.15227 -0.00513 0.00000 0.00585 0.00662 1.15888 D24 -1.01478 -0.00431 0.00000 0.01840 0.01893 -0.99586 D25 -3.03509 -0.00388 0.00000 0.02965 0.02982 -3.00527 D26 2.94342 0.00069 0.00000 0.08969 0.09113 3.03455 D27 0.77637 0.00151 0.00000 0.10225 0.10344 0.87981 D28 -1.24393 0.00194 0.00000 0.11349 0.11433 -1.12960 D29 1.10012 0.00306 0.00000 0.04962 0.04752 1.14764 D30 -1.84849 0.00284 0.00000 0.00697 0.00557 -1.84292 D31 2.92417 -0.00062 0.00000 0.01651 0.01581 2.93998 D32 -0.02444 -0.00085 0.00000 -0.02614 -0.02614 -0.05058 D33 -0.61444 -0.00244 0.00000 -0.00048 -0.00032 -0.61476 D34 2.72013 -0.00266 0.00000 -0.04313 -0.04228 2.67786 D35 -0.86406 -0.00262 0.00000 0.08240 0.08014 -0.78392 D36 1.38625 -0.00445 0.00000 0.03404 0.03356 1.41981 D37 -2.82965 -0.00459 0.00000 0.05368 0.05418 -2.77547 D38 -2.97389 0.00041 0.00000 0.07298 0.07069 -2.90320 D39 -0.72358 -0.00142 0.00000 0.02463 0.02410 -0.69948 D40 1.34370 -0.00156 0.00000 0.04427 0.04473 1.38843 D41 1.24057 0.00010 0.00000 0.09792 0.09419 1.33476 D42 -2.79231 -0.00173 0.00000 0.04957 0.04761 -2.74470 D43 -0.72503 -0.00186 0.00000 0.06921 0.06824 -0.65679 D44 2.66986 0.00241 0.00000 0.13386 0.13366 2.80352 D45 -1.59262 0.00144 0.00000 0.10954 0.10963 -1.48300 D46 0.53660 0.00223 0.00000 0.09533 0.09541 0.63201 D47 0.93279 0.00406 0.00000 0.13336 0.13428 1.06708 D48 2.95350 0.00309 0.00000 0.10903 0.11025 3.06374 D49 -1.20047 0.00388 0.00000 0.09482 0.09603 -1.10444 D50 -0.86197 0.00054 0.00000 0.12902 0.12925 -0.73272 D51 1.15873 -0.00043 0.00000 0.10470 0.10522 1.26395 D52 -2.99523 0.00036 0.00000 0.09049 0.09100 -2.90423 D53 -0.15956 -0.00127 0.00000 -0.14381 -0.14232 -0.30188 D54 -1.87405 0.00108 0.00000 -0.10639 -0.10518 -1.97923 D55 1.76559 0.00329 0.00000 -0.04979 -0.04937 1.71621 D56 1.75555 -0.00310 0.00000 -0.20902 -0.20807 1.54748 D57 0.04106 -0.00075 0.00000 -0.17160 -0.17093 -0.12987 D58 -2.60249 0.00146 0.00000 -0.11501 -0.11513 -2.71761 D59 -1.90327 -0.00488 0.00000 -0.17533 -0.17495 -2.07822 D60 2.66542 -0.00253 0.00000 -0.13792 -0.13781 2.52761 D61 0.02187 -0.00032 0.00000 -0.08132 -0.08201 -0.06013 D62 -1.93802 -0.00378 0.00000 0.02213 0.02484 -1.91317 D63 1.14595 -0.00211 0.00000 0.05429 0.05650 1.20245 D64 2.59056 -0.00035 0.00000 0.09529 0.09627 2.68683 D65 -0.60866 0.00132 0.00000 0.12745 0.12792 -0.48073 D66 -0.05115 0.00122 0.00000 0.06848 0.06845 0.01730 D67 3.03282 0.00289 0.00000 0.10064 0.10011 3.13293 D68 1.99194 0.00052 0.00000 0.07555 0.07233 2.06427 D69 -1.18813 0.00035 0.00000 0.13300 0.13060 -1.05753 D70 0.01388 -0.00069 0.00000 0.07012 0.07026 0.08414 D71 3.11700 -0.00086 0.00000 0.12757 0.12853 -3.03765 D72 -2.68678 0.00172 0.00000 0.13913 0.13932 -2.54745 D73 0.41634 0.00155 0.00000 0.19658 0.19759 0.61393 D74 0.04704 0.00011 0.00000 -0.10847 -0.10648 -0.05944 D75 2.21862 0.00026 0.00000 -0.12313 -0.12205 2.09657 D76 -2.02798 -0.00002 0.00000 -0.12083 -0.11933 -2.14731 D77 -2.10129 -0.00098 0.00000 -0.11860 -0.11731 -2.21859 D78 0.07029 -0.00083 0.00000 -0.13326 -0.13287 -0.06258 D79 2.10688 -0.00111 0.00000 -0.13096 -0.13016 1.97672 D80 2.16449 -0.00016 0.00000 -0.13024 -0.12946 2.03503 D81 -1.94712 -0.00001 0.00000 -0.14490 -0.14502 -2.09214 D82 0.08947 -0.00029 0.00000 -0.14260 -0.14231 -0.05284 D83 0.06025 -0.00191 0.00000 -0.02657 -0.02419 0.03606 D84 -3.03573 -0.00319 0.00000 -0.05186 -0.04916 -3.08489 D85 -0.04612 0.00157 0.00000 -0.02707 -0.02709 -0.07320 D86 3.12579 0.00171 0.00000 -0.07240 -0.07295 3.05284 Item Value Threshold Converged? Maximum Force 0.021063 0.000450 NO RMS Force 0.003642 0.000300 NO Maximum Displacement 0.662868 0.001800 NO RMS Displacement 0.124670 0.001200 NO Predicted change in Energy=-1.134175D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.259188 -0.771496 -0.618740 2 6 0 -1.278831 -1.312728 0.222670 3 6 0 -1.519150 1.374228 0.090526 4 6 0 -2.367214 0.617961 -0.693145 5 1 0 -2.777590 -1.406188 -1.351374 6 1 0 -3.004310 1.088291 -1.455637 7 6 0 0.207810 -0.630957 -1.135036 8 1 0 -0.281312 -1.103369 -1.991950 9 6 0 0.325061 0.733139 -0.979149 10 1 0 0.058409 1.491019 -1.721440 11 1 0 -1.436072 2.461037 -0.073324 12 1 0 -1.065426 -2.395208 0.180065 13 6 0 -1.115665 0.891880 1.466177 14 1 0 -0.184112 1.422601 1.801157 15 1 0 -1.916212 1.208471 2.191636 16 6 0 -0.938189 -0.622839 1.517249 17 1 0 0.115945 -0.873035 1.819367 18 1 0 -1.609098 -1.062186 2.306615 19 6 0 1.342818 -1.285666 -0.426207 20 6 0 1.501443 0.961083 -0.089130 21 8 0 2.124417 -0.278558 0.173857 22 8 0 1.697754 -2.440487 -0.250421 23 8 0 2.004044 1.936805 0.446915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400715 0.000000 3 C 2.377992 2.700916 0.000000 4 C 1.395635 2.398094 1.380323 0.000000 5 H 1.099239 2.175460 3.375419 2.167684 0.000000 6 H 2.171269 3.399835 2.162886 1.099315 2.506929 7 C 2.524360 2.125624 2.916361 2.895827 3.091990 8 H 2.430605 2.437913 3.465175 3.000143 2.594888 9 C 3.012003 2.863984 2.226278 2.709872 3.787045 10 H 3.421429 3.664529 2.405318 2.775476 4.071074 11 H 3.379980 3.788619 1.102226 2.155952 4.288182 12 H 2.167855 1.104138 3.797700 3.396518 2.500995 13 C 2.901955 2.536381 1.512573 2.510793 3.997712 14 H 3.869871 3.342463 2.170467 3.411000 4.966551 15 H 3.454868 3.261828 2.144714 2.978937 4.486795 16 C 2.515867 1.505961 2.522169 2.909904 3.496574 17 H 3.405280 2.165219 3.273014 3.834301 4.325552 18 H 3.010784 2.124777 3.294732 3.520824 3.855464 19 C 3.643609 2.700892 3.941182 4.178443 4.224715 20 C 4.174285 3.605185 3.054005 3.930531 5.050480 21 O 4.481874 3.557244 4.001779 4.661565 5.256192 22 O 4.310287 3.218029 5.001676 5.106278 4.723407 23 O 5.161943 4.624610 3.585583 4.706058 6.105200 6 7 8 9 10 6 H 0.000000 7 C 3.657364 0.000000 8 H 3.536343 1.093945 0.000000 9 C 3.381994 1.377971 2.183166 0.000000 10 H 3.100498 2.206575 2.630482 1.093838 0.000000 11 H 2.500917 3.659236 4.209464 2.628258 2.427075 12 H 4.309240 2.542283 2.646004 3.614386 4.470066 13 C 3.484616 3.291949 4.078702 2.842624 3.449394 14 H 4.321109 3.604433 4.558249 2.909419 3.531599 15 H 3.808017 4.354504 5.051722 3.911921 4.392166 16 C 4.004356 2.889290 3.602344 3.109097 3.993835 17 H 4.930358 2.965727 3.838881 3.233452 4.257860 18 H 4.552549 3.915619 4.499153 4.214310 5.052194 19 C 5.058944 1.489740 2.263312 2.327477 3.322246 20 C 4.710130 2.302607 3.325793 1.492638 2.242235 21 O 5.552240 2.347502 3.340444 2.364453 3.315410 22 O 6.001185 2.505369 2.955928 3.533728 4.506450 23 O 5.424324 3.510331 4.518138 2.510270 2.947199 11 12 13 14 15 11 H 0.000000 12 H 4.876955 0.000000 13 C 2.221481 3.530092 0.000000 14 H 2.481821 4.240321 1.123240 0.000000 15 H 2.632394 4.213876 1.125787 1.788434 0.000000 16 C 3.505439 2.223857 1.525936 2.198423 2.182893 17 H 4.136069 2.529814 2.180947 2.315235 2.932731 18 H 4.255249 2.568022 2.183618 2.908649 2.294215 19 C 4.678092 2.719979 3.790377 3.824576 4.867761 20 C 3.298349 4.233907 3.045163 2.574350 4.116243 21 O 4.499285 3.828230 3.679422 3.297174 4.754932 22 O 5.820409 2.796879 4.686865 4.761706 5.686764 23 O 3.518504 5.315937 3.444321 2.624196 4.352348 16 17 18 19 20 16 C 0.000000 17 H 1.124754 0.000000 18 H 1.125274 1.802488 0.000000 19 C 3.069097 2.591926 4.028904 0.000000 20 C 3.322810 2.987633 4.416862 2.277426 0.000000 21 O 3.361963 2.663656 4.370568 1.408986 1.412080 22 O 3.657417 3.040238 4.401524 1.220856 3.411046 23 O 4.044024 3.652909 5.050468 3.403510 1.221468 21 22 23 21 O 0.000000 22 O 2.244100 0.000000 23 O 2.235371 4.443059 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.091692 1.134593 -0.489831 2 6 0 1.071048 1.359928 0.442644 3 6 0 1.688150 -1.190547 -0.197048 4 6 0 2.394541 -0.185528 -0.826523 5 1 0 2.490918 1.963807 -1.090955 6 1 0 3.067970 -0.406881 -1.666755 7 6 0 -0.344979 0.734112 -1.013893 8 1 0 0.044539 1.424622 -1.767675 9 6 0 -0.261372 -0.637315 -1.118792 10 1 0 0.087268 -1.195909 -1.992236 11 1 0 1.755938 -2.227863 -0.563494 12 1 0 0.704091 2.388300 0.606699 13 6 0 1.263373 -1.037961 1.246614 14 1 0 0.428098 -1.752228 1.478575 15 1 0 2.123305 -1.364114 1.895871 16 6 0 0.873208 0.398061 1.584393 17 1 0 -0.195826 0.430656 1.932495 18 1 0 1.499006 0.775391 2.440104 19 6 0 -1.538976 1.071866 -0.189503 20 6 0 -1.364623 -1.196927 -0.283545 21 8 0 -2.149583 -0.132817 0.211915 22 8 0 -2.049408 2.109029 0.203235 23 8 0 -1.705719 -2.318396 0.059885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209269 0.8652517 0.6671788 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 469.3351071598 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) = -0.444888524656E-01 A.U. after 16 cycles Convg = 0.4375D-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 0.003844137 -0.007155349 0.004958878 2 6 -0.011825554 0.003893980 0.007157303 3 6 0.007135544 0.005999740 0.024363968 4 6 -0.004505440 -0.000641359 -0.002423498 5 1 -0.001536865 -0.000775008 0.001042831 6 1 0.000499347 -0.000169170 -0.001082663 7 6 0.000554284 -0.030624542 -0.010631240 8 1 0.002144501 -0.004470895 -0.000797601 9 6 0.008032617 0.030771732 0.001031053 10 1 -0.002089752 0.001452601 0.002247464 11 1 0.001363360 -0.000493801 0.000470630 12 1 0.001576379 0.001258182 0.000912871 13 6 -0.003225108 0.000097293 -0.016428209 14 1 0.001158915 -0.002058695 -0.002015271 15 1 -0.000832856 -0.001201620 -0.002024753 16 6 -0.000102710 -0.001156205 -0.010175539 17 1 -0.000489001 0.000102661 -0.001626137 18 1 -0.000034197 0.001299361 -0.000296285 19 6 0.000524925 -0.000430288 0.003298345 20 6 -0.001392304 0.005549944 0.004013617 21 8 -0.000976527 -0.001594333 0.001637353 22 8 0.000569529 0.002998377 -0.001042750 23 8 -0.000393224 -0.002652607 -0.002590368 ------------------------------------------------------------------- Cartesian Forces: Max 0.030771732 RMS 0.007236644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027671196 RMS 0.003625224 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 23 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 --- -0.08837 -0.00457 0.00147 0.00580 0.00791 Eigenvalues --- 0.01095 0.01233 0.01433 0.01822 0.02041 Eigenvalues --- 0.02179 0.02323 0.02827 0.03016 0.03045 Eigenvalues --- 0.03193 0.03449 0.03576 0.03640 0.03764 Eigenvalues --- 0.03903 0.04136 0.04286 0.04754 0.05336 Eigenvalues --- 0.06155 0.06360 0.06578 0.06765 0.07879 Eigenvalues --- 0.08769 0.10510 0.10923 0.11153 0.11976 Eigenvalues --- 0.12576 0.13551 0.15332 0.16446 0.21154 Eigenvalues --- 0.24950 0.25432 0.28671 0.30761 0.32283 Eigenvalues --- 0.33232 0.35547 0.38684 0.39289 0.39665 Eigenvalues --- 0.39736 0.40398 0.40537 0.40799 0.40819 Eigenvalues --- 0.43565 0.44562 0.46138 0.47614 0.52589 Eigenvalues --- 0.85185 0.96570 0.97476 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D58 D6 1 -0.61518 -0.57701 0.14136 0.12631 0.12155 D34 D64 D60 D3 D33 1 -0.11792 -0.11707 -0.11034 0.10673 -0.10527 RFO step: Lambda0=5.459622255D-05 Lambda=-9.14644213D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07302479 RMS(Int)= 0.00266895 Iteration 2 RMS(Cart)= 0.00317875 RMS(Int)= 0.00106346 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00106345 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64697 -0.00477 0.00000 -0.00973 -0.00952 2.63745 R2 2.63737 0.00880 0.00000 0.00525 0.00396 2.64133 R3 2.07726 0.00048 0.00000 0.00212 0.00212 2.07938 R4 4.01685 0.00548 0.00000 -0.04918 -0.04928 3.96757 R5 2.08652 -0.00096 0.00000 0.00029 0.00029 2.08681 R6 2.84585 -0.01141 0.00000 -0.02773 -0.02764 2.81821 R7 2.60843 0.00965 0.00000 0.02335 0.02197 2.63040 R8 4.20706 -0.00106 0.00000 0.05739 0.05697 4.26403 R9 2.08290 -0.00045 0.00000 -0.00461 -0.00461 2.07829 R10 2.85835 -0.01997 0.00000 -0.05952 -0.05799 2.80035 R11 2.07740 0.00039 0.00000 0.00112 0.00112 2.07853 R12 2.06726 0.00160 0.00000 0.00114 0.00114 2.06840 R13 2.60399 0.02767 0.00000 0.11890 0.11885 2.72283 R14 2.81520 0.00032 0.00000 0.00430 0.00467 2.81987 R15 2.06705 -0.00001 0.00000 -0.00616 -0.00616 2.06089 R16 2.82068 -0.00133 0.00000 -0.02646 -0.02667 2.79401 R17 2.12262 -0.00061 0.00000 -0.00271 -0.00271 2.11991 R18 2.12743 -0.00105 0.00000 0.00349 0.00349 2.13092 R19 2.88360 -0.00340 0.00000 -0.01646 -0.01465 2.86896 R20 2.12548 -0.00092 0.00000 0.00059 0.00059 2.12607 R21 2.12646 -0.00069 0.00000 -0.00040 -0.00040 2.12606 R22 2.66260 0.00229 0.00000 -0.00332 -0.00343 2.65917 R23 2.30708 -0.00282 0.00000 -0.00270 -0.00270 2.30438 R24 2.66845 0.00319 0.00000 0.00253 0.00209 2.67054 R25 2.30824 -0.00342 0.00000 -0.00161 -0.00161 2.30663 A1 2.06109 -0.00113 0.00000 0.00395 0.00453 2.06562 A2 2.10288 0.00020 0.00000 -0.00425 -0.00455 2.09833 A3 2.09763 0.00124 0.00000 -0.00389 -0.00431 2.09332 A4 1.55268 0.00527 0.00000 0.08762 0.08934 1.64202 A5 2.08393 0.00205 0.00000 0.00146 -0.00286 2.08108 A6 2.09173 -0.00230 0.00000 -0.01717 -0.01753 2.07419 A7 1.72604 -0.00093 0.00000 0.03330 0.03279 1.75884 A8 1.81723 -0.00417 0.00000 -0.05200 -0.05356 1.76367 A9 2.02480 0.00022 0.00000 -0.01348 -0.01171 2.01309 A10 1.64927 0.00350 0.00000 0.00535 0.00480 1.65407 A11 2.09687 0.00237 0.00000 0.04654 0.04596 2.14283 A12 2.10079 -0.00413 0.00000 -0.04821 -0.04850 2.05228 A13 1.72144 -0.00204 0.00000 -0.04719 -0.04625 1.67519 A14 1.69530 -0.00254 0.00000 -0.01359 -0.01479 1.68051 A15 2.01476 0.00207 0.00000 0.02289 0.02279 2.03755 A16 2.05742 -0.00027 0.00000 0.01305 0.01199 2.06941 A17 2.10340 -0.00007 0.00000 -0.00612 -0.00575 2.09766 A18 2.11233 0.00048 0.00000 -0.00369 -0.00334 2.10899 A19 1.61993 0.00105 0.00000 0.02775 0.02857 1.64851 A20 1.88048 -0.00456 0.00000 -0.03448 -0.03544 1.84505 A21 1.65889 0.00319 0.00000 0.08625 0.08759 1.74648 A22 2.15814 0.00374 0.00000 0.02459 0.02521 2.18336 A23 2.12184 0.00092 0.00000 -0.02527 -0.02832 2.09352 A24 1.89273 -0.00448 0.00000 -0.03879 -0.03954 1.85319 A25 1.84308 -0.00035 0.00000 0.02874 0.02773 1.87081 A26 1.49532 0.00069 0.00000 -0.04314 -0.04156 1.45376 A27 1.89906 -0.00141 0.00000 -0.05221 -0.05167 1.84739 A28 2.19984 0.00123 0.00000 -0.00018 0.00034 2.20018 A29 1.86052 -0.00093 0.00000 0.00238 0.00183 1.86236 A30 2.08398 0.00033 0.00000 0.03488 0.03242 2.11640 A31 1.91962 -0.00218 0.00000 0.00546 0.00511 1.92472 A32 1.88252 -0.00101 0.00000 -0.02539 -0.02433 1.85819 A33 1.95845 0.00434 0.00000 0.02525 0.02403 1.98248 A34 1.83869 0.00210 0.00000 0.02512 0.02501 1.86370 A35 1.94183 -0.00081 0.00000 -0.00241 -0.00184 1.93999 A36 1.91802 -0.00263 0.00000 -0.02929 -0.02934 1.88868 A37 1.98194 0.00452 0.00000 0.01020 0.00744 1.98938 A38 1.91877 -0.00158 0.00000 -0.00178 -0.00031 1.91847 A39 1.86429 -0.00134 0.00000 0.01567 0.01592 1.88021 A40 1.91644 -0.00083 0.00000 -0.00689 -0.00651 1.90993 A41 1.91952 -0.00218 0.00000 -0.00714 -0.00609 1.91343 A42 1.85825 0.00119 0.00000 -0.01094 -0.01140 1.84684 A43 1.88719 0.00077 0.00000 0.01625 0.01655 1.90375 A44 2.35423 0.00062 0.00000 -0.00441 -0.00482 2.34941 A45 2.04151 -0.00140 0.00000 -0.01111 -0.01151 2.02999 A46 1.90148 -0.00075 0.00000 0.00318 0.00276 1.90423 A47 2.35740 0.00064 0.00000 0.00514 0.00527 2.36266 A48 2.02417 0.00011 0.00000 -0.00870 -0.00863 2.01554 A49 1.87910 0.00537 0.00000 0.01358 0.01311 1.89221 D1 -1.23494 -0.00022 0.00000 0.01722 0.01807 -1.21687 D2 -2.97383 -0.00230 0.00000 -0.07100 -0.07138 -3.04521 D3 0.61019 -0.00227 0.00000 0.00615 0.00539 0.61558 D4 1.68538 0.00147 0.00000 -0.00444 -0.00336 1.68202 D5 -0.05351 -0.00061 0.00000 -0.09267 -0.09280 -0.14632 D6 -2.75268 -0.00058 0.00000 -0.01552 -0.01604 -2.76872 D7 -0.02413 -0.00055 0.00000 -0.04526 -0.04458 -0.06871 D8 2.96724 0.00058 0.00000 -0.02150 -0.02132 2.94592 D9 -2.94514 -0.00209 0.00000 -0.02361 -0.02318 -2.96831 D10 0.04623 -0.00097 0.00000 0.00015 0.00008 0.04632 D11 -0.90641 -0.00338 0.00000 -0.10232 -0.10176 -1.00817 D12 1.30573 -0.00021 0.00000 -0.07372 -0.07308 1.23264 D13 -3.03651 -0.00482 0.00000 -0.09031 -0.09213 -3.12864 D14 1.18122 -0.00047 0.00000 -0.08369 -0.08106 1.10017 D15 -2.88982 0.00270 0.00000 -0.05509 -0.05238 -2.94221 D16 -0.94888 -0.00190 0.00000 -0.07168 -0.07142 -1.02030 D17 -3.01091 -0.00195 0.00000 -0.10250 -0.09942 -3.11032 D18 -0.79877 0.00122 0.00000 -0.07391 -0.07074 -0.86951 D19 1.14218 -0.00338 0.00000 -0.09049 -0.08978 1.05240 D20 -0.53502 -0.00015 0.00000 0.07238 0.07143 -0.46359 D21 -2.68976 -0.00113 0.00000 0.07538 0.07481 -2.61495 D22 1.58401 -0.00101 0.00000 0.08065 0.07976 1.66377 D23 1.15888 0.00287 0.00000 0.14008 0.13983 1.29871 D24 -0.99586 0.00189 0.00000 0.14307 0.14321 -0.85265 D25 -3.00527 0.00201 0.00000 0.14835 0.14815 -2.85712 D26 3.03455 -0.00061 0.00000 0.14330 0.14305 -3.10559 D27 0.87981 -0.00159 0.00000 0.14630 0.14642 1.02624 D28 -1.12960 -0.00147 0.00000 0.15157 0.15137 -0.97823 D29 1.14764 0.00099 0.00000 -0.01233 -0.01311 1.13454 D30 -1.84292 -0.00010 0.00000 -0.03601 -0.03632 -1.87924 D31 2.93998 0.00124 0.00000 -0.05469 -0.05559 2.88439 D32 -0.05058 0.00016 0.00000 -0.07836 -0.07880 -0.12938 D33 -0.61476 0.00262 0.00000 0.00970 0.01013 -0.60463 D34 2.67786 0.00154 0.00000 -0.01397 -0.01308 2.66478 D35 -0.78392 0.00126 0.00000 -0.01639 -0.01786 -0.80178 D36 1.41981 0.00271 0.00000 -0.02593 -0.02709 1.39272 D37 -2.77547 0.00315 0.00000 -0.00951 -0.00927 -2.78474 D38 -2.90320 -0.00159 0.00000 -0.05672 -0.05767 -2.96087 D39 -0.69948 -0.00015 0.00000 -0.06627 -0.06690 -0.76637 D40 1.38843 0.00029 0.00000 -0.04985 -0.04908 1.33935 D41 1.33476 -0.00270 0.00000 -0.06690 -0.06883 1.26593 D42 -2.74470 -0.00125 0.00000 -0.07645 -0.07806 -2.82276 D43 -0.65679 -0.00081 0.00000 -0.06002 -0.06024 -0.71703 D44 2.80352 -0.00136 0.00000 0.09280 0.09227 2.89579 D45 -1.48300 -0.00055 0.00000 0.11152 0.11109 -1.37191 D46 0.63201 -0.00182 0.00000 0.07367 0.07290 0.70491 D47 1.06708 -0.00301 0.00000 0.10568 0.10535 1.17243 D48 3.06374 -0.00220 0.00000 0.12439 0.12418 -3.09526 D49 -1.10444 -0.00346 0.00000 0.08654 0.08598 -1.01845 D50 -0.73272 0.00011 0.00000 0.16069 0.16058 -0.57214 D51 1.26395 0.00092 0.00000 0.17941 0.17941 1.44335 D52 -2.90423 -0.00034 0.00000 0.14156 0.14121 -2.76302 D53 -0.30188 0.00222 0.00000 0.05627 0.05784 -0.24404 D54 -1.97923 0.00117 0.00000 0.08999 0.09026 -1.88897 D55 1.71621 0.00004 0.00000 0.01131 0.01257 1.72878 D56 1.54748 0.00198 0.00000 0.07846 0.08006 1.62754 D57 -0.12987 0.00092 0.00000 0.11219 0.11248 -0.01739 D58 -2.71761 -0.00021 0.00000 0.03350 0.03480 -2.68282 D59 -2.07822 0.00227 0.00000 -0.01145 -0.01072 -2.08894 D60 2.52761 0.00121 0.00000 0.02227 0.02170 2.54931 D61 -0.06013 0.00008 0.00000 -0.05641 -0.05599 -0.11612 D62 -1.91317 0.00431 0.00000 0.06351 0.06520 -1.84798 D63 1.20245 0.00363 0.00000 0.10055 0.10138 1.30383 D64 2.68683 0.00092 0.00000 -0.01955 -0.01691 2.66991 D65 -0.48073 0.00024 0.00000 0.01749 0.01927 -0.46147 D66 0.01730 -0.00034 0.00000 0.05146 0.05021 0.06751 D67 3.13293 -0.00102 0.00000 0.08850 0.08639 -3.06387 D68 2.06427 -0.00152 0.00000 0.05330 0.05290 2.11717 D69 -1.05753 -0.00150 0.00000 0.07878 0.07828 -0.97925 D70 0.08414 0.00001 0.00000 0.04353 0.04422 0.12836 D71 -3.03765 0.00003 0.00000 0.06901 0.06960 -2.96806 D72 -2.54745 -0.00140 0.00000 -0.01657 -0.01743 -2.56489 D73 0.61393 -0.00138 0.00000 0.00891 0.00795 0.62189 D74 -0.05944 -0.00095 0.00000 -0.11226 -0.11326 -0.17271 D75 2.09657 -0.00039 0.00000 -0.11248 -0.11328 1.98329 D76 -2.14731 -0.00071 0.00000 -0.13403 -0.13432 -2.28163 D77 -2.21859 -0.00070 0.00000 -0.13628 -0.13684 -2.35543 D78 -0.06258 -0.00014 0.00000 -0.13650 -0.13686 -0.19944 D79 1.97672 -0.00046 0.00000 -0.15806 -0.15790 1.81883 D80 2.03503 -0.00119 0.00000 -0.14774 -0.14847 1.88656 D81 -2.09214 -0.00062 0.00000 -0.14796 -0.14849 -2.24063 D82 -0.05284 -0.00095 0.00000 -0.16951 -0.16953 -0.22236 D83 0.03606 0.00035 0.00000 -0.02376 -0.02386 0.01221 D84 -3.08489 0.00087 0.00000 -0.05323 -0.05261 -3.13750 D85 -0.07320 -0.00057 0.00000 -0.01191 -0.01330 -0.08650 D86 3.05284 -0.00057 0.00000 -0.03178 -0.03290 3.01994 Item Value Threshold Converged? Maximum Force 0.027671 0.000450 NO RMS Force 0.003625 0.000300 NO Maximum Displacement 0.309994 0.001800 NO RMS Displacement 0.072807 0.001200 NO Predicted change in Energy=-7.559547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.321199 -0.727576 -0.591146 2 6 0 -1.314551 -1.298686 0.188858 3 6 0 -1.508176 1.420419 0.099551 4 6 0 -2.390801 0.666281 -0.668413 5 1 0 -2.888861 -1.346041 -1.302520 6 1 0 -3.045307 1.147072 -1.410210 7 6 0 0.228169 -0.724507 -1.114381 8 1 0 -0.193394 -1.245430 -1.979805 9 6 0 0.338997 0.705938 -0.981617 10 1 0 0.034962 1.445011 -1.723704 11 1 0 -1.334758 2.492568 -0.073505 12 1 0 -1.188206 -2.395724 0.187650 13 6 0 -1.131869 0.890494 1.431300 14 1 0 -0.240691 1.441917 1.831531 15 1 0 -1.993540 1.119663 2.121633 16 6 0 -0.899220 -0.609701 1.444595 17 1 0 0.186072 -0.818295 1.655325 18 1 0 -1.471368 -1.073412 2.295115 19 6 0 1.403178 -1.300915 -0.397581 20 6 0 1.468798 0.961209 -0.062690 21 8 0 2.126869 -0.259007 0.211380 22 8 0 1.846441 -2.426876 -0.246819 23 8 0 1.913790 1.939396 0.516131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395677 0.000000 3 C 2.398323 2.727453 0.000000 4 C 1.397731 2.398818 1.391949 0.000000 5 H 1.100360 2.169079 3.394907 2.167855 0.000000 6 H 2.170139 3.396214 2.171835 1.099909 2.500337 7 C 2.602511 2.099547 3.014835 2.998697 3.183956 8 H 2.593088 2.441911 3.627551 3.194212 2.781076 9 C 3.046978 2.850043 2.256425 2.747993 3.838315 10 H 3.399165 3.606516 2.388753 2.757606 4.064002 11 H 3.407396 3.800375 1.099784 2.191909 4.319795 12 H 2.161693 1.104290 3.830546 3.399258 2.492924 13 C 2.850078 2.523796 1.481884 2.458450 3.944982 14 H 3.860645 3.370824 2.146330 3.387375 4.960624 15 H 3.298306 3.169395 2.101154 2.854423 4.313482 16 C 2.485993 1.491334 2.510251 2.884051 3.470953 17 H 3.367681 2.152480 3.209789 3.774123 4.299137 18 H 3.028584 2.124067 3.322807 3.557301 3.876415 19 C 3.773217 2.780281 4.016065 4.282229 4.386633 20 C 4.182743 3.594083 3.016549 3.917957 5.084267 21 O 4.544108 3.595109 4.005812 4.694629 5.350803 22 O 4.513912 3.384449 5.116160 5.263039 4.970492 23 O 5.125811 4.584154 3.486076 4.642572 6.096478 6 7 8 9 10 6 H 0.000000 7 C 3.782323 0.000000 8 H 3.765888 1.094548 0.000000 9 C 3.439739 1.440862 2.255584 0.000000 10 H 3.110483 2.261728 2.712233 1.090578 0.000000 11 H 2.554039 3.725015 4.348485 2.611162 2.386769 12 H 4.307364 2.548405 2.647771 3.649635 4.461016 13 C 3.435295 3.307328 4.132620 2.831902 3.409257 14 H 4.296706 3.686682 4.663728 2.965047 3.565907 15 H 3.685225 4.336905 5.065175 3.904108 4.359736 16 C 3.980183 2.798668 3.553711 3.024994 3.890072 17 H 4.868468 2.771613 3.679757 3.049612 4.069795 18 H 4.597528 3.825549 4.465172 4.144934 4.976183 19 C 5.177554 1.492211 2.248456 2.345429 3.342264 20 C 4.714604 2.342403 3.362658 1.478526 2.246979 21 O 5.599823 2.362075 3.340351 2.356024 3.320287 22 O 6.168936 2.503902 2.925744 3.553426 4.522627 23 O 5.378774 3.549122 4.562131 2.498928 2.965008 11 12 13 14 15 11 H 0.000000 12 H 4.897456 0.000000 13 C 2.207315 3.514124 0.000000 14 H 2.435162 4.281076 1.121806 0.000000 15 H 2.671609 4.092285 1.127633 1.805681 0.000000 16 C 3.481149 2.203021 1.518186 2.189181 2.155602 17 H 4.032814 2.555580 2.169589 2.306888 2.953614 18 H 4.283134 2.504016 2.172180 2.838372 2.261048 19 C 4.689545 2.873390 3.817530 3.897996 4.872713 20 C 3.194542 4.288512 3.000079 2.596441 4.096847 21 O 4.431161 3.944090 3.664551 3.335173 4.746322 22 O 5.860971 3.065749 4.763544 4.862429 5.738724 23 O 3.347646 5.340743 3.348696 2.572849 4.303118 16 17 18 19 20 16 C 0.000000 17 H 1.125068 0.000000 18 H 1.125063 1.794861 0.000000 19 C 3.028601 2.434890 3.945299 0.000000 20 C 3.216703 2.786323 4.282932 2.287720 0.000000 21 O 3.286491 2.482836 4.237042 1.407173 1.413188 22 O 3.701575 2.993745 4.393308 1.219425 3.414035 23 O 3.908064 3.447844 4.868377 3.405174 1.220615 21 22 23 21 O 0.000000 22 O 2.233437 0.000000 23 O 2.229630 4.432940 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.108389 1.222646 -0.422870 2 6 0 1.029735 1.412476 0.442222 3 6 0 1.752169 -1.138406 -0.198159 4 6 0 2.448836 -0.084444 -0.782403 5 1 0 2.524526 2.072672 -0.984187 6 1 0 3.165577 -0.265125 -1.596919 7 6 0 -0.403302 0.821556 -0.973869 8 1 0 -0.115182 1.580456 -1.708098 9 6 0 -0.227021 -0.599029 -1.138017 10 1 0 0.197032 -1.096680 -2.010877 11 1 0 1.788637 -2.165627 -0.589326 12 1 0 0.690027 2.439670 0.663416 13 6 0 1.313806 -0.975501 1.207999 14 1 0 0.559286 -1.762004 1.473633 15 1 0 2.221424 -1.165081 1.849751 16 6 0 0.790965 0.414296 1.524212 17 1 0 -0.308284 0.356688 1.756829 18 1 0 1.282671 0.799254 2.460054 19 6 0 -1.649657 0.995997 -0.172081 20 6 0 -1.260162 -1.254237 -0.307740 21 8 0 -2.138077 -0.270127 0.200091 22 8 0 -2.301706 1.957308 0.199014 23 8 0 -1.488750 -2.397975 0.052140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2437296 0.8553750 0.6563829 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 469.1643810036 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) = -0.455223139147E-01 A.U. after 16 cycles Convg = 0.4796D-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 0.000488436 0.006127908 -0.008551130 2 6 0.000099740 -0.002371641 0.003392930 3 6 0.007436164 -0.006079470 -0.003573526 4 6 -0.002124833 0.000009562 -0.003900857 5 1 -0.002255290 -0.000098996 0.001818453 6 1 0.000974771 -0.000148577 -0.000844168 7 6 0.002346955 0.025468859 0.003487355 8 1 0.000287919 0.001002957 0.001008956 9 6 -0.011071074 -0.024021477 -0.003121288 10 1 0.000468471 -0.000895980 -0.000313271 11 1 -0.002801050 0.000206511 -0.000610615 12 1 0.003325684 0.000739547 -0.001636196 13 6 -0.001407604 0.001363604 0.006091267 14 1 0.001851191 -0.001312070 0.000265696 15 1 0.000574904 0.001391780 0.001472411 16 6 0.004814125 -0.002909622 0.002811352 17 1 0.000103219 -0.000428886 0.000084283 18 1 -0.000961625 0.000810567 0.000186708 19 6 -0.002498357 0.004709504 0.000164758 20 6 -0.001358440 -0.002537811 0.001172180 21 8 -0.000156693 -0.001058002 0.001759389 22 8 0.000260573 -0.001525713 0.000257514 23 8 0.001602815 0.001557448 -0.001422205 ------------------------------------------------------------------- Cartesian Forces: Max 0.025468859 RMS 0.005119077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023001310 RMS 0.002496183 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 13 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 --- -0.08879 0.00091 0.00209 0.00423 0.00819 Eigenvalues --- 0.01134 0.01237 0.01452 0.01845 0.02066 Eigenvalues --- 0.02185 0.02328 0.02828 0.03015 0.03064 Eigenvalues --- 0.03187 0.03490 0.03579 0.03638 0.03784 Eigenvalues --- 0.03905 0.04156 0.04287 0.04795 0.05421 Eigenvalues --- 0.06153 0.06298 0.06595 0.06738 0.07867 Eigenvalues --- 0.08960 0.10461 0.10883 0.11162 0.11971 Eigenvalues --- 0.12630 0.13557 0.15326 0.16455 0.21499 Eigenvalues --- 0.24803 0.25362 0.28840 0.30767 0.32873 Eigenvalues --- 0.33662 0.35455 0.38689 0.39340 0.39664 Eigenvalues --- 0.39736 0.40399 0.40570 0.40809 0.40823 Eigenvalues --- 0.43549 0.44550 0.46117 0.47667 0.53542 Eigenvalues --- 0.85432 0.96568 0.97478 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D58 D64 1 -0.62646 -0.56065 0.14195 0.13710 -0.12362 D34 D6 D3 D60 D33 1 -0.11758 0.11656 0.10715 -0.10425 -0.10264 RFO step: Lambda0=7.138163448D-05 Lambda=-5.65959584D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06319085 RMS(Int)= 0.00156229 Iteration 2 RMS(Cart)= 0.00195931 RMS(Int)= 0.00049199 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00049199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63745 0.00570 0.00000 0.00081 0.00131 2.63876 R2 2.64133 -0.00511 0.00000 -0.00194 -0.00166 2.63967 R3 2.07938 0.00004 0.00000 -0.00129 -0.00129 2.07809 R4 3.96757 -0.00357 0.00000 0.07968 0.07932 4.04689 R5 2.08681 -0.00035 0.00000 -0.00281 -0.00281 2.08399 R6 2.81821 0.00251 0.00000 0.00668 0.00668 2.82490 R7 2.63040 0.00034 0.00000 0.00606 0.00581 2.63622 R8 4.26403 -0.00526 0.00000 -0.10026 -0.10018 4.16385 R9 2.07829 -0.00014 0.00000 0.00245 0.00245 2.08074 R10 2.80035 0.00713 0.00000 0.01374 0.01386 2.81421 R11 2.07853 -0.00008 0.00000 -0.00120 -0.00120 2.07733 R12 2.06840 -0.00139 0.00000 -0.00284 -0.00284 2.06556 R13 2.72283 -0.02300 0.00000 -0.05752 -0.05819 2.66464 R14 2.81987 -0.00118 0.00000 -0.00304 -0.00293 2.81694 R15 2.06089 -0.00052 0.00000 0.00351 0.00351 2.06441 R16 2.79401 0.00140 0.00000 0.01506 0.01476 2.80877 R17 2.11991 0.00092 0.00000 0.00220 0.00220 2.12211 R18 2.13092 0.00074 0.00000 -0.00128 -0.00128 2.12964 R19 2.86896 0.00062 0.00000 0.00635 0.00645 2.87541 R20 2.12607 0.00019 0.00000 -0.00114 -0.00114 2.12493 R21 2.12606 0.00030 0.00000 0.00006 0.00006 2.12612 R22 2.65917 -0.00317 0.00000 0.00225 0.00263 2.66180 R23 2.30438 0.00154 0.00000 0.00168 0.00168 2.30606 R24 2.67054 -0.00247 0.00000 -0.00385 -0.00372 2.66682 R25 2.30663 0.00116 0.00000 0.00027 0.00027 2.30690 A1 2.06562 -0.00074 0.00000 -0.00431 -0.00409 2.06153 A2 2.09833 0.00095 0.00000 0.00609 0.00566 2.10399 A3 2.09332 -0.00015 0.00000 0.00635 0.00585 2.09917 A4 1.64202 -0.00237 0.00000 -0.02940 -0.02961 1.61241 A5 2.08108 -0.00048 0.00000 0.01538 0.01403 2.09511 A6 2.07419 0.00335 0.00000 0.02090 0.02052 2.09472 A7 1.75884 0.00084 0.00000 -0.02989 -0.02915 1.72969 A8 1.76367 -0.00082 0.00000 -0.00938 -0.00945 1.75422 A9 2.01309 -0.00162 0.00000 -0.00133 -0.00234 2.01076 A10 1.65407 -0.00153 0.00000 -0.02186 -0.02278 1.63129 A11 2.14283 -0.00336 0.00000 -0.03192 -0.03176 2.11106 A12 2.05228 0.00404 0.00000 0.02098 0.02098 2.07327 A13 1.67519 0.00137 0.00000 0.00795 0.00808 1.68327 A14 1.68051 0.00009 0.00000 0.05174 0.05125 1.73176 A15 2.03755 -0.00064 0.00000 -0.00101 -0.00174 2.03580 A16 2.06941 -0.00145 0.00000 -0.00920 -0.00952 2.05989 A17 2.09766 0.00061 0.00000 0.00463 0.00459 2.10225 A18 2.10899 0.00072 0.00000 0.00194 0.00199 2.11098 A19 1.64851 -0.00006 0.00000 -0.03496 -0.03460 1.61390 A20 1.84505 0.00250 0.00000 0.01479 0.01304 1.85808 A21 1.74648 -0.00356 0.00000 -0.02773 -0.02641 1.72008 A22 2.18336 -0.00172 0.00000 0.00542 0.00569 2.18904 A23 2.09352 -0.00013 0.00000 0.00923 0.00816 2.10168 A24 1.85319 0.00235 0.00000 0.01370 0.01328 1.86647 A25 1.87081 0.00223 0.00000 0.01248 0.01094 1.88175 A26 1.45376 0.00044 0.00000 0.04895 0.04949 1.50325 A27 1.84739 -0.00279 0.00000 -0.05600 -0.05549 1.79190 A28 2.20018 -0.00077 0.00000 0.00317 0.00245 2.20263 A29 1.86236 0.00126 0.00000 0.00481 0.00467 1.86703 A30 2.11640 -0.00063 0.00000 -0.01437 -0.01365 2.10275 A31 1.92472 0.00192 0.00000 0.00976 0.00949 1.93421 A32 1.85819 0.00083 0.00000 0.00662 0.00671 1.86490 A33 1.98248 -0.00271 0.00000 -0.00804 -0.00804 1.97444 A34 1.86370 -0.00061 0.00000 -0.00348 -0.00346 1.86024 A35 1.93999 -0.00096 0.00000 -0.01728 -0.01729 1.92270 A36 1.88868 0.00173 0.00000 0.01393 0.01399 1.90267 A37 1.98938 -0.00190 0.00000 -0.00785 -0.00784 1.98154 A38 1.91847 0.00012 0.00000 0.00116 0.00128 1.91974 A39 1.88021 0.00120 0.00000 0.00103 0.00088 1.88110 A40 1.90993 0.00056 0.00000 0.00094 0.00072 1.91065 A41 1.91343 0.00023 0.00000 -0.00068 -0.00048 1.91295 A42 1.84684 -0.00008 0.00000 0.00646 0.00646 1.85330 A43 1.90375 0.00135 0.00000 -0.00180 -0.00204 1.90171 A44 2.34941 -0.00093 0.00000 0.00195 0.00207 2.35148 A45 2.02999 -0.00042 0.00000 -0.00015 -0.00002 2.02997 A46 1.90423 0.00080 0.00000 -0.00015 -0.00105 1.90318 A47 2.36266 -0.00079 0.00000 -0.00563 -0.00528 2.35738 A48 2.01554 0.00001 0.00000 0.00659 0.00693 2.02247 A49 1.89221 -0.00562 0.00000 -0.00813 -0.00846 1.88375 D1 -1.21687 0.00151 0.00000 0.01068 0.01154 -1.20533 D2 -3.04521 0.00204 0.00000 0.05974 0.06056 -2.98464 D3 0.61558 -0.00009 0.00000 -0.01292 -0.01300 0.60258 D4 1.68202 0.00181 0.00000 0.04891 0.04935 1.73136 D5 -0.14632 0.00234 0.00000 0.09796 0.09837 -0.04795 D6 -2.76872 0.00020 0.00000 0.02530 0.02480 -2.74391 D7 -0.06871 0.00056 0.00000 0.02082 0.02073 -0.04798 D8 2.94592 -0.00043 0.00000 -0.00238 -0.00283 2.94309 D9 -2.96831 0.00010 0.00000 -0.01726 -0.01694 -2.98526 D10 0.04632 -0.00089 0.00000 -0.04045 -0.04050 0.00581 D11 -1.00817 0.00115 0.00000 -0.05890 -0.05846 -1.06663 D12 1.23264 0.00005 0.00000 -0.06295 -0.06269 1.16996 D13 -3.12864 0.00202 0.00000 -0.05395 -0.05442 3.10013 D14 1.10017 0.00020 0.00000 -0.05659 -0.05603 1.04414 D15 -2.94221 -0.00090 0.00000 -0.06064 -0.06025 -3.00246 D16 -1.02030 0.00106 0.00000 -0.05165 -0.05199 -1.07229 D17 -3.11032 -0.00153 0.00000 -0.07084 -0.07042 3.10244 D18 -0.86951 -0.00262 0.00000 -0.07489 -0.07465 -0.94416 D19 1.05240 -0.00066 0.00000 -0.06589 -0.06638 0.98601 D20 -0.46359 0.00085 0.00000 -0.00931 -0.00931 -0.47289 D21 -2.61495 0.00140 0.00000 -0.00576 -0.00556 -2.62051 D22 1.66377 0.00078 0.00000 -0.01457 -0.01437 1.64940 D23 1.29871 -0.00141 0.00000 -0.04329 -0.04412 1.25459 D24 -0.85265 -0.00086 0.00000 -0.03973 -0.04038 -0.89303 D25 -2.85712 -0.00149 0.00000 -0.04854 -0.04919 -2.90630 D26 -3.10559 -0.00147 0.00000 -0.08375 -0.08381 3.09379 D27 1.02624 -0.00091 0.00000 -0.08019 -0.08007 0.94617 D28 -0.97823 -0.00154 0.00000 -0.08900 -0.08888 -1.06711 D29 1.13454 -0.00064 0.00000 0.04545 0.04441 1.17894 D30 -1.87924 0.00036 0.00000 0.06861 0.06790 -1.81134 D31 2.88439 -0.00068 0.00000 0.03398 0.03359 2.91798 D32 -0.12938 0.00032 0.00000 0.05713 0.05708 -0.07230 D33 -0.60463 -0.00061 0.00000 -0.00535 -0.00543 -0.61007 D34 2.66478 0.00040 0.00000 0.01781 0.01806 2.68284 D35 -0.80178 -0.00264 0.00000 -0.09680 -0.09698 -0.89876 D36 1.39272 -0.00315 0.00000 -0.07799 -0.07711 1.31560 D37 -2.78474 -0.00379 0.00000 -0.08196 -0.08167 -2.86641 D38 -2.96087 0.00083 0.00000 -0.06163 -0.06190 -3.02277 D39 -0.76637 0.00032 0.00000 -0.04282 -0.04203 -0.80841 D40 1.33935 -0.00031 0.00000 -0.04680 -0.04659 1.29276 D41 1.26593 0.00122 0.00000 -0.07117 -0.07188 1.19405 D42 -2.82276 0.00071 0.00000 -0.05236 -0.05201 -2.87477 D43 -0.71703 0.00008 0.00000 -0.05633 -0.05657 -0.77360 D44 2.89579 -0.00111 0.00000 -0.03858 -0.03859 2.85720 D45 -1.37191 -0.00041 0.00000 -0.03412 -0.03408 -1.40599 D46 0.70491 0.00070 0.00000 -0.01719 -0.01703 0.68788 D47 1.17243 -0.00018 0.00000 -0.04581 -0.04581 1.12662 D48 -3.09526 0.00052 0.00000 -0.04135 -0.04130 -3.13657 D49 -1.01845 0.00163 0.00000 -0.02442 -0.02425 -1.04270 D50 -0.57214 -0.00166 0.00000 -0.08212 -0.08226 -0.65440 D51 1.44335 -0.00096 0.00000 -0.07766 -0.07775 1.36560 D52 -2.76302 0.00015 0.00000 -0.06073 -0.06070 -2.82372 D53 -0.24404 0.00019 0.00000 0.08615 0.08715 -0.15689 D54 -1.88897 -0.00177 0.00000 0.01247 0.01338 -1.87559 D55 1.72878 -0.00139 0.00000 0.03010 0.03091 1.75969 D56 1.62754 0.00127 0.00000 0.05476 0.05487 1.68241 D57 -0.01739 -0.00069 0.00000 -0.01892 -0.01891 -0.03629 D58 -2.68282 -0.00031 0.00000 -0.00129 -0.00137 -2.68419 D59 -2.08894 0.00230 0.00000 0.10608 0.10639 -1.98255 D60 2.54931 0.00034 0.00000 0.03240 0.03262 2.58193 D61 -0.11612 0.00072 0.00000 0.05003 0.05015 -0.06597 D62 -1.84798 -0.00198 0.00000 -0.03214 -0.03078 -1.87876 D63 1.30383 -0.00177 0.00000 -0.03341 -0.03239 1.27144 D64 2.66991 0.00035 0.00000 0.02404 0.02444 2.69435 D65 -0.46147 0.00056 0.00000 0.02277 0.02283 -0.43864 D66 0.06751 0.00008 0.00000 -0.02245 -0.02287 0.04464 D67 -3.06387 0.00029 0.00000 -0.02372 -0.02448 -3.08834 D68 2.11717 0.00093 0.00000 -0.07069 -0.07184 2.04533 D69 -0.97925 0.00028 0.00000 -0.09530 -0.09631 -1.07556 D70 0.12836 -0.00089 0.00000 -0.06153 -0.06152 0.06684 D71 -2.96806 -0.00155 0.00000 -0.08614 -0.08599 -3.05405 D72 -2.56489 -0.00045 0.00000 -0.05039 -0.05013 -2.61502 D73 0.62189 -0.00111 0.00000 -0.07500 -0.07461 0.54728 D74 -0.17271 0.00042 0.00000 0.02486 0.02470 -0.14801 D75 1.98329 -0.00036 0.00000 0.02147 0.02131 2.00460 D76 -2.28163 -0.00001 0.00000 0.02937 0.02921 -2.25242 D77 -2.35543 0.00072 0.00000 0.03195 0.03184 -2.32359 D78 -0.19944 -0.00006 0.00000 0.02856 0.02846 -0.17098 D79 1.81883 0.00029 0.00000 0.03647 0.03636 1.85518 D80 1.88656 0.00097 0.00000 0.03757 0.03755 1.92412 D81 -2.24063 0.00019 0.00000 0.03418 0.03417 -2.20646 D82 -0.22236 0.00054 0.00000 0.04209 0.04207 -0.18030 D83 0.01221 -0.00050 0.00000 -0.01497 -0.01485 -0.00264 D84 -3.13750 -0.00067 0.00000 -0.01395 -0.01356 3.13213 D85 -0.08650 0.00138 0.00000 0.04854 0.04785 -0.03865 D86 3.01994 0.00187 0.00000 0.06738 0.06676 3.08670 Item Value Threshold Converged? Maximum Force 0.023001 0.000450 NO RMS Force 0.002496 0.000300 NO Maximum Displacement 0.288615 0.001800 NO RMS Displacement 0.063283 0.001200 NO Predicted change in Energy=-3.573212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322493 -0.715046 -0.615636 2 6 0 -1.352034 -1.319166 0.186300 3 6 0 -1.449940 1.389207 0.118608 4 6 0 -2.353161 0.680263 -0.673658 5 1 0 -2.910793 -1.312553 -1.327098 6 1 0 -2.968817 1.193149 -1.426200 7 6 0 0.233871 -0.705272 -1.115294 8 1 0 -0.176021 -1.268289 -1.957761 9 6 0 0.301521 0.700416 -1.027248 10 1 0 -0.013964 1.410904 -1.794772 11 1 0 -1.283860 2.466446 -0.037434 12 1 0 -1.201015 -2.410703 0.142573 13 6 0 -1.088774 0.844789 1.456867 14 1 0 -0.158709 1.336215 1.849985 15 1 0 -1.923157 1.126340 2.160123 16 6 0 -0.925032 -0.667965 1.462327 17 1 0 0.145482 -0.928311 1.687361 18 1 0 -1.537397 -1.110936 2.295769 19 6 0 1.383126 -1.245199 -0.334420 20 6 0 1.432928 1.024351 -0.119401 21 8 0 2.081371 -0.172354 0.253379 22 8 0 1.824804 -2.361827 -0.117094 23 8 0 1.887400 2.049339 0.363403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396372 0.000000 3 C 2.393396 2.710987 0.000000 4 C 1.396851 2.395724 1.395025 0.000000 5 H 1.099677 2.172590 3.394653 2.170081 0.000000 6 H 2.171625 3.394977 2.175284 1.099275 2.508333 7 C 2.604756 2.141520 2.957123 2.967741 3.209761 8 H 2.591277 2.445934 3.605060 3.191506 2.806897 9 C 3.009719 2.878481 2.203413 2.678202 3.802751 10 H 3.352511 3.628823 2.392388 2.694916 4.003443 11 H 3.396317 3.792831 1.101080 2.176841 4.311726 12 H 2.169758 1.102802 3.808130 3.398197 2.507830 13 C 2.872354 2.523162 1.489218 2.482917 3.965393 14 H 3.868969 3.353046 2.160498 3.408029 4.968279 15 H 3.354849 3.194160 2.112064 2.900724 4.368562 16 C 2.504605 1.494871 2.512582 2.901672 3.484198 17 H 3.382334 2.156040 3.221373 3.795410 4.309922 18 H 3.041280 2.127810 3.316383 3.562493 3.879694 19 C 3.753899 2.785269 3.895072 4.216909 4.407685 20 C 4.168325 3.652607 2.915595 3.841883 5.078146 21 O 4.521473 3.620490 3.863520 4.609926 5.359073 22 O 4.490045 3.357304 4.984953 5.198025 4.999097 23 O 5.130647 4.676764 3.410797 4.575174 6.097768 6 7 8 9 10 6 H 0.000000 7 C 3.736025 0.000000 8 H 3.760444 1.093047 0.000000 9 C 3.331224 1.410067 2.229283 0.000000 10 H 2.985702 2.236362 2.689034 1.092436 0.000000 11 H 2.527654 3.677648 4.343180 2.571386 2.411440 12 H 4.309748 2.559223 2.601370 3.647624 4.446018 13 C 3.459479 3.281477 4.117998 2.850367 3.471147 14 H 4.318630 3.621418 4.613315 2.982368 3.648395 15 H 3.736252 4.328502 5.073825 3.910234 4.400817 16 C 3.998049 2.826407 3.552240 3.094331 3.969942 17 H 4.888120 2.812904 3.675032 3.169574 4.197928 18 H 4.605521 3.864881 4.468850 4.207738 5.041136 19 C 5.106558 1.490661 2.250936 2.331373 3.337570 20 C 4.594733 2.328333 3.350296 1.486338 2.247174 21 O 5.494541 2.360194 3.344552 2.359999 3.330474 22 O 6.109862 2.504325 2.930390 3.539224 4.519864 23 O 5.245815 3.536748 4.544465 2.503700 2.946270 11 12 13 14 15 11 H 0.000000 12 H 4.881173 0.000000 13 C 2.213767 3.512577 0.000000 14 H 2.470980 4.247476 1.122970 0.000000 15 H 2.652139 4.135537 1.126958 1.803749 0.000000 16 C 3.493219 2.203418 1.521601 2.180428 2.168572 17 H 4.067224 2.529211 2.172648 2.290645 2.953703 18 H 4.278526 2.537478 2.174829 2.843950 2.274339 19 C 4.580101 2.874667 3.699602 3.716528 4.772677 20 C 3.076897 4.336575 2.979236 2.551284 4.058317 21 O 4.286329 3.974486 3.540167 3.137338 4.621528 22 O 5.743027 3.037334 4.609629 4.634569 5.603591 23 O 3.223591 5.429461 3.391787 2.627744 4.312827 16 17 18 19 20 16 C 0.000000 17 H 1.124465 0.000000 18 H 1.125095 1.798776 0.000000 19 C 2.981458 2.391606 3.932604 0.000000 20 C 3.305416 2.955468 4.383529 2.280256 0.000000 21 O 3.278055 2.524963 4.260021 1.408562 1.411221 22 O 3.595182 2.851516 4.323312 1.220315 3.408778 23 O 4.062161 3.695070 5.044860 3.405177 1.220756 21 22 23 21 O 0.000000 22 O 2.235367 0.000000 23 O 2.232857 4.437700 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.178388 1.052314 -0.527273 2 6 0 1.147119 1.412863 0.342406 3 6 0 1.599460 -1.226532 -0.080006 4 6 0 2.391536 -0.307040 -0.767934 5 1 0 2.673977 1.810163 -1.151249 6 1 0 3.059738 -0.631249 -1.578367 7 6 0 -0.360596 0.770603 -1.036146 8 1 0 -0.038970 1.488151 -1.795378 9 6 0 -0.241694 -0.631041 -1.133842 10 1 0 0.154763 -1.187074 -1.986524 11 1 0 1.574522 -2.286509 -0.376998 12 1 0 0.853335 2.471163 0.441720 13 6 0 1.186768 -0.914381 1.316424 14 1 0 0.334440 -1.571463 1.637113 15 1 0 2.059742 -1.172888 1.980596 16 6 0 0.825604 0.549681 1.519769 17 1 0 -0.266922 0.634720 1.771912 18 1 0 1.384876 0.956727 2.407106 19 6 0 -1.560919 1.047229 -0.196637 20 6 0 -1.309125 -1.217479 -0.281855 21 8 0 -2.104543 -0.176008 0.241779 22 8 0 -2.142817 2.057655 0.163366 23 8 0 -1.618732 -2.347776 0.059934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2269071 0.8720167 0.6700454 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0814556770 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) = -0.491326101892E-01 A.U. after 16 cycles Convg = 0.3837D-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 0.001982691 0.000874043 -0.001169208 2 6 -0.002083653 -0.000089970 0.003523575 3 6 0.001130040 -0.002444567 -0.000860662 4 6 0.000797801 0.001134972 0.000951022 5 1 -0.000856461 -0.000132727 0.000764662 6 1 0.000418318 -0.000002306 -0.000276590 7 6 0.001667394 0.000221556 -0.000144893 8 1 0.000067425 -0.000638000 0.000358632 9 6 -0.002476805 0.001465760 0.000028998 10 1 0.000267674 -0.000241365 -0.000133427 11 1 -0.000958658 0.000185323 0.000717588 12 1 0.001295003 0.000161060 -0.001011499 13 6 -0.000846995 -0.000245082 -0.000209660 14 1 0.000535692 -0.000018060 -0.001057626 15 1 0.000506786 0.000355871 0.000363595 16 6 0.000440623 -0.000997266 -0.002403825 17 1 -0.000261921 -0.000748131 0.000418449 18 1 -0.000563298 0.000561452 -0.000311785 19 6 -0.000347913 0.000280274 -0.000366908 20 6 -0.000506689 0.000386393 0.001147511 21 8 -0.000527420 -0.000212049 0.000638811 22 8 -0.000239500 0.000260844 0.000163669 23 8 0.000559868 -0.000118024 -0.001130428 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523575 RMS 0.000985715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002385547 RMS 0.000405094 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 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 --- -0.08816 0.00002 0.00375 0.00707 0.00797 Eigenvalues --- 0.01122 0.01231 0.01424 0.01853 0.02073 Eigenvalues --- 0.02186 0.02323 0.02843 0.03013 0.03064 Eigenvalues --- 0.03181 0.03479 0.03580 0.03653 0.03771 Eigenvalues --- 0.03904 0.04163 0.04287 0.04774 0.05471 Eigenvalues --- 0.06161 0.06246 0.06595 0.06704 0.07879 Eigenvalues --- 0.08986 0.10501 0.10958 0.11129 0.12021 Eigenvalues --- 0.12674 0.13565 0.15317 0.16461 0.21528 Eigenvalues --- 0.24828 0.25403 0.28892 0.30786 0.32889 Eigenvalues --- 0.33685 0.35476 0.38726 0.39335 0.39665 Eigenvalues --- 0.39737 0.40398 0.40568 0.40815 0.40822 Eigenvalues --- 0.43559 0.44594 0.46222 0.47776 0.53568 Eigenvalues --- 0.85539 0.96564 0.97479 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D58 D6 1 -0.60930 -0.57744 0.14572 0.12788 0.12327 D34 D64 D60 D3 D46 1 -0.11849 -0.11526 -0.11431 0.11007 0.10708 RFO step: Lambda0=1.072163387D-06 Lambda=-2.57340955D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10090221 RMS(Int)= 0.00403109 Iteration 2 RMS(Cart)= 0.00527171 RMS(Int)= 0.00079744 Iteration 3 RMS(Cart)= 0.00001112 RMS(Int)= 0.00079739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63876 -0.00018 0.00000 -0.00959 -0.00876 2.63000 R2 2.63967 0.00003 0.00000 0.00032 0.00099 2.64066 R3 2.07809 0.00004 0.00000 -0.00036 -0.00036 2.07773 R4 4.04689 -0.00021 0.00000 0.05342 0.05311 4.10000 R5 2.08399 0.00006 0.00000 -0.00029 -0.00029 2.08370 R6 2.82490 -0.00239 0.00000 -0.01903 -0.01898 2.80592 R7 2.63622 -0.00177 0.00000 -0.02004 -0.02022 2.61599 R8 4.16385 -0.00159 0.00000 -0.08772 -0.08791 4.07594 R9 2.08074 -0.00006 0.00000 0.00206 0.00206 2.08280 R10 2.81421 -0.00093 0.00000 0.01424 0.01428 2.82849 R11 2.07733 -0.00005 0.00000 0.00072 0.00072 2.07805 R12 2.06556 0.00003 0.00000 -0.00108 -0.00108 2.06448 R13 2.66464 0.00011 0.00000 0.02510 0.02394 2.68858 R14 2.81694 -0.00073 0.00000 -0.01317 -0.01306 2.80388 R15 2.06441 -0.00014 0.00000 0.00131 0.00131 2.06571 R16 2.80877 0.00002 0.00000 0.00094 0.00060 2.80937 R17 2.12211 0.00007 0.00000 0.00134 0.00134 2.12345 R18 2.12964 -0.00006 0.00000 -0.00221 -0.00221 2.12743 R19 2.87541 0.00004 0.00000 -0.00317 -0.00305 2.87236 R20 2.12493 0.00001 0.00000 -0.00067 -0.00067 2.12426 R21 2.12612 -0.00015 0.00000 0.00320 0.00320 2.12932 R22 2.66180 0.00000 0.00000 0.00397 0.00442 2.66622 R23 2.30606 -0.00030 0.00000 0.00035 0.00035 2.30641 R24 2.66682 0.00008 0.00000 -0.00455 -0.00438 2.66244 R25 2.30690 -0.00034 0.00000 -0.00010 -0.00010 2.30679 A1 2.06153 0.00002 0.00000 0.00726 0.00676 2.06828 A2 2.10399 0.00006 0.00000 0.00152 0.00136 2.10534 A3 2.09917 0.00002 0.00000 -0.00059 -0.00088 2.09829 A4 1.61241 -0.00020 0.00000 -0.01585 -0.01610 1.59631 A5 2.09511 0.00030 0.00000 0.00758 0.00702 2.10212 A6 2.09472 0.00010 0.00000 -0.00426 -0.00499 2.08973 A7 1.72969 -0.00013 0.00000 -0.02299 -0.02190 1.70779 A8 1.75422 -0.00042 0.00000 -0.01222 -0.01339 1.74084 A9 2.01076 -0.00007 0.00000 0.01830 0.01835 2.02910 A10 1.63129 0.00029 0.00000 -0.00481 -0.00525 1.62603 A11 2.11106 -0.00019 0.00000 0.00873 0.00919 2.12026 A12 2.07327 0.00013 0.00000 0.00896 0.00798 2.08125 A13 1.68327 0.00013 0.00000 0.02042 0.02126 1.70454 A14 1.73176 -0.00031 0.00000 0.00654 0.00602 1.73778 A15 2.03580 0.00001 0.00000 -0.02563 -0.02525 2.01055 A16 2.05989 0.00002 0.00000 0.00707 0.00581 2.06570 A17 2.10225 0.00009 0.00000 -0.00334 -0.00276 2.09949 A18 2.11098 -0.00011 0.00000 -0.00597 -0.00545 2.10553 A19 1.61390 0.00000 0.00000 -0.04166 -0.04087 1.57303 A20 1.85808 -0.00003 0.00000 0.02627 0.02307 1.88115 A21 1.72008 -0.00040 0.00000 0.00053 0.00239 1.72247 A22 2.18904 0.00005 0.00000 0.00422 0.00523 2.19427 A23 2.10168 0.00000 0.00000 0.00348 0.00318 2.10486 A24 1.86647 0.00016 0.00000 0.00224 0.00161 1.86808 A25 1.88175 -0.00004 0.00000 -0.01029 -0.01331 1.86844 A26 1.50325 0.00047 0.00000 0.07023 0.07191 1.57516 A27 1.79190 -0.00027 0.00000 -0.02644 -0.02547 1.76643 A28 2.20263 -0.00002 0.00000 -0.02065 -0.02069 2.18194 A29 1.86703 -0.00007 0.00000 -0.00523 -0.00580 1.86123 A30 2.10275 -0.00002 0.00000 0.00607 0.00589 2.10864 A31 1.93421 -0.00052 0.00000 -0.03226 -0.03126 1.90295 A32 1.86490 0.00017 0.00000 0.00692 0.00728 1.87218 A33 1.97444 0.00005 0.00000 0.01207 0.00966 1.98409 A34 1.86024 0.00010 0.00000 -0.00692 -0.00738 1.85285 A35 1.92270 0.00036 0.00000 0.01866 0.01903 1.94173 A36 1.90267 -0.00015 0.00000 0.00046 0.00150 1.90417 A37 1.98154 0.00014 0.00000 0.00607 0.00358 1.98511 A38 1.91974 -0.00037 0.00000 0.00292 0.00322 1.92296 A39 1.88110 0.00015 0.00000 -0.01049 -0.00959 1.87150 A40 1.91065 0.00043 0.00000 0.02038 0.02087 1.93152 A41 1.91295 -0.00040 0.00000 -0.01234 -0.01148 1.90147 A42 1.85330 0.00003 0.00000 -0.00821 -0.00849 1.84481 A43 1.90171 0.00006 0.00000 0.00139 0.00084 1.90255 A44 2.35148 0.00000 0.00000 0.00369 0.00392 2.35540 A45 2.02997 -0.00005 0.00000 -0.00497 -0.00476 2.02521 A46 1.90318 -0.00015 0.00000 0.00357 0.00220 1.90538 A47 2.35738 -0.00001 0.00000 -0.00437 -0.00397 2.35341 A48 2.02247 0.00016 0.00000 0.00140 0.00180 2.02427 A49 1.88375 0.00003 0.00000 0.00404 0.00342 1.88717 D1 -1.20533 0.00004 0.00000 0.00218 0.00334 -1.20199 D2 -2.98464 0.00026 0.00000 0.03727 0.03753 -2.94711 D3 0.60258 -0.00055 0.00000 -0.02247 -0.02269 0.57989 D4 1.73136 0.00061 0.00000 0.04689 0.04786 1.77923 D5 -0.04795 0.00083 0.00000 0.08198 0.08205 0.03410 D6 -2.74391 0.00001 0.00000 0.02224 0.02183 -2.72208 D7 -0.04798 0.00026 0.00000 0.05497 0.05514 0.00716 D8 2.94309 0.00025 0.00000 0.03780 0.03779 2.98088 D9 -2.98526 -0.00031 0.00000 0.01014 0.01053 -2.97473 D10 0.00581 -0.00032 0.00000 -0.00704 -0.00681 -0.00100 D11 -1.06663 -0.00053 0.00000 -0.10072 -0.10058 -1.16721 D12 1.16996 -0.00048 0.00000 -0.10568 -0.10542 1.06454 D13 3.10013 -0.00047 0.00000 -0.09593 -0.09630 3.00383 D14 1.04414 -0.00028 0.00000 -0.09964 -0.09937 0.94477 D15 -3.00246 -0.00023 0.00000 -0.10461 -0.10421 -3.10666 D16 -1.07229 -0.00022 0.00000 -0.09485 -0.09509 -1.16737 D17 3.10244 -0.00051 0.00000 -0.09054 -0.08984 3.01260 D18 -0.94416 -0.00046 0.00000 -0.09550 -0.09468 -1.03884 D19 0.98601 -0.00045 0.00000 -0.08575 -0.08556 0.90046 D20 -0.47289 0.00046 0.00000 -0.07187 -0.07175 -0.54464 D21 -2.62051 0.00007 0.00000 -0.10504 -0.10435 -2.72487 D22 1.64940 0.00014 0.00000 -0.09102 -0.09069 1.55870 D23 1.25459 -0.00001 0.00000 -0.09940 -0.10022 1.15437 D24 -0.89303 -0.00040 0.00000 -0.13257 -0.13282 -1.02585 D25 -2.90630 -0.00033 0.00000 -0.11855 -0.11916 -3.02546 D26 3.09379 -0.00041 0.00000 -0.12657 -0.12706 2.96672 D27 0.94617 -0.00080 0.00000 -0.15974 -0.15966 0.78650 D28 -1.06711 -0.00072 0.00000 -0.14572 -0.14600 -1.21311 D29 1.17894 0.00013 0.00000 0.01841 0.01772 1.19666 D30 -1.81134 0.00012 0.00000 0.03542 0.03487 -1.77646 D31 2.91798 0.00043 0.00000 0.04089 0.04110 2.95908 D32 -0.07230 0.00042 0.00000 0.05791 0.05826 -0.01404 D33 -0.61007 0.00030 0.00000 0.01197 0.01233 -0.59774 D34 2.68284 0.00028 0.00000 0.02899 0.02949 2.71232 D35 -0.89876 -0.00042 0.00000 -0.10348 -0.10315 -1.00192 D36 1.31560 -0.00028 0.00000 -0.10237 -0.10130 1.21430 D37 -2.86641 -0.00021 0.00000 -0.08204 -0.08117 -2.94758 D38 -3.02277 -0.00030 0.00000 -0.11440 -0.11466 -3.13743 D39 -0.80841 -0.00016 0.00000 -0.11330 -0.11280 -0.92121 D40 1.29276 -0.00009 0.00000 -0.09297 -0.09268 1.20009 D41 1.19405 -0.00027 0.00000 -0.09428 -0.09516 1.09889 D42 -2.87477 -0.00013 0.00000 -0.09317 -0.09331 -2.96808 D43 -0.77360 -0.00006 0.00000 -0.07284 -0.07318 -0.84678 D44 2.85720 -0.00020 0.00000 -0.09875 -0.09927 2.75793 D45 -1.40599 -0.00026 0.00000 -0.11982 -0.11993 -1.52592 D46 0.68788 -0.00031 0.00000 -0.10744 -0.10722 0.58066 D47 1.12662 -0.00039 0.00000 -0.09920 -0.09870 1.02791 D48 -3.13657 -0.00045 0.00000 -0.12027 -0.11936 3.02725 D49 -1.04270 -0.00050 0.00000 -0.10789 -0.10665 -1.14935 D50 -0.65440 -0.00037 0.00000 -0.11930 -0.11927 -0.77367 D51 1.36560 -0.00043 0.00000 -0.14037 -0.13993 1.22567 D52 -2.82372 -0.00048 0.00000 -0.12799 -0.12721 -2.95093 D53 -0.15689 0.00022 0.00000 0.11755 0.11839 -0.03850 D54 -1.87559 -0.00036 0.00000 0.04241 0.04398 -1.83161 D55 1.75969 -0.00013 0.00000 0.08055 0.08139 1.84108 D56 1.68241 0.00023 0.00000 0.08594 0.08560 1.76801 D57 -0.03629 -0.00036 0.00000 0.01080 0.01120 -0.02510 D58 -2.68419 -0.00013 0.00000 0.04895 0.04860 -2.63559 D59 -1.98255 0.00062 0.00000 0.10581 0.10587 -1.87667 D60 2.58193 0.00004 0.00000 0.03066 0.03147 2.61340 D61 -0.06597 0.00026 0.00000 0.06881 0.06887 0.00291 D62 -1.87876 0.00003 0.00000 -0.06048 -0.05822 -1.93699 D63 1.27144 -0.00016 0.00000 -0.07695 -0.07507 1.19637 D64 2.69435 0.00028 0.00000 -0.01234 -0.01209 2.68225 D65 -0.43864 0.00009 0.00000 -0.02881 -0.02894 -0.46758 D66 0.04464 -0.00011 0.00000 -0.03129 -0.03189 0.01275 D67 -3.08834 -0.00030 0.00000 -0.04776 -0.04873 -3.13708 D68 2.04533 -0.00053 0.00000 -0.10982 -0.11185 1.93347 D69 -1.07556 -0.00074 0.00000 -0.14889 -0.15069 -1.22625 D70 0.06684 -0.00035 0.00000 -0.08506 -0.08454 -0.01770 D71 -3.05405 -0.00056 0.00000 -0.12413 -0.12337 3.10576 D72 -2.61502 -0.00014 0.00000 -0.04071 -0.04020 -2.65522 D73 0.54728 -0.00035 0.00000 -0.07978 -0.07903 0.46825 D74 -0.14801 0.00008 0.00000 0.12764 0.12804 -0.01997 D75 2.00460 0.00003 0.00000 0.15112 0.15107 2.15566 D76 -2.25242 0.00009 0.00000 0.14584 0.14604 -2.10638 D77 -2.32359 0.00045 0.00000 0.14673 0.14732 -2.17626 D78 -0.17098 0.00040 0.00000 0.17021 0.17035 -0.00063 D79 1.85518 0.00045 0.00000 0.16493 0.16533 2.02051 D80 1.92412 0.00022 0.00000 0.14420 0.14442 2.06854 D81 -2.20646 0.00017 0.00000 0.16768 0.16745 -2.03901 D82 -0.18030 0.00022 0.00000 0.16240 0.16242 -0.01787 D83 -0.00264 -0.00010 0.00000 -0.02205 -0.02126 -0.02390 D84 3.13213 0.00005 0.00000 -0.00895 -0.00795 3.12418 D85 -0.03865 0.00027 0.00000 0.06475 0.06442 0.02578 D86 3.08670 0.00043 0.00000 0.09533 0.09497 -3.10152 Item Value Threshold Converged? Maximum Force 0.002386 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.428234 0.001800 NO RMS Displacement 0.100548 0.001200 NO Predicted change in Energy=-2.338927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.321049 -0.703097 -0.642614 2 6 0 -1.396846 -1.358037 0.165985 3 6 0 -1.407671 1.360856 0.139912 4 6 0 -2.327685 0.694238 -0.651002 5 1 0 -2.925373 -1.263796 -1.370130 6 1 0 -2.936207 1.241628 -1.385379 7 6 0 0.248643 -0.696994 -1.084079 8 1 0 -0.120796 -1.318346 -1.903190 9 6 0 0.266047 0.725481 -1.063068 10 1 0 -0.070686 1.369023 -1.880011 11 1 0 -1.250354 2.447877 0.048162 12 1 0 -1.236287 -2.444186 0.064320 13 6 0 -1.008196 0.767949 1.454907 14 1 0 -0.011383 1.188342 1.758700 15 1 0 -1.747845 1.129251 2.222881 16 6 0 -0.989496 -0.751919 1.458811 17 1 0 0.021712 -1.135478 1.765345 18 1 0 -1.707565 -1.124616 2.243110 19 6 0 1.374593 -1.158020 -0.234845 20 6 0 1.409586 1.124566 -0.200978 21 8 0 2.040219 -0.033057 0.296235 22 8 0 1.819484 -2.246888 0.090817 23 8 0 1.902491 2.189022 0.136791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391737 0.000000 3 C 2.388829 2.719039 0.000000 4 C 1.397375 2.397032 1.384323 0.000000 5 H 1.099486 2.169084 3.387099 2.169855 0.000000 6 H 2.170731 3.396266 2.162671 1.099656 2.505494 7 C 2.607344 2.169625 2.911404 2.959822 3.236892 8 H 2.609348 2.431331 3.606720 3.238646 2.855308 9 C 2.985076 2.935444 2.156894 2.626446 3.773151 10 H 3.299843 3.658095 2.422330 2.657037 3.916753 11 H 3.398852 3.810554 1.102171 2.173643 4.312048 12 H 2.169760 1.102649 3.809649 3.398903 2.510773 13 C 2.878742 2.516384 1.496774 2.486230 3.972957 14 H 3.831241 3.307611 2.144727 3.378766 4.928883 15 H 3.449220 3.246632 2.123233 2.963892 4.474703 16 C 2.488253 1.484827 2.525506 2.886768 3.465911 17 H 3.387292 2.149370 3.304066 3.834874 4.304994 18 H 2.980175 2.113167 3.269702 3.473998 3.815485 19 C 3.745798 2.807409 3.771759 4.160638 4.448569 20 C 4.177682 3.764843 2.847626 3.788786 5.085573 21 O 4.511214 3.685913 3.722281 4.528223 5.380390 22 O 4.479423 3.337737 4.840739 5.138047 5.061077 23 O 5.177849 4.844390 3.412190 4.555150 6.123809 6 7 8 9 10 6 H 0.000000 7 C 3.740629 0.000000 8 H 3.840330 1.092477 0.000000 9 C 3.259558 1.422737 2.243364 0.000000 10 H 2.910687 2.236941 2.687936 1.093129 0.000000 11 H 2.520352 3.663219 4.389545 2.549696 2.504674 12 H 4.310056 2.564472 2.526447 3.684399 4.436171 13 C 3.465375 3.189381 4.051781 2.822357 3.515949 14 H 4.294492 3.421037 4.439020 2.872905 3.643677 15 H 3.800575 4.272835 5.065815 3.875080 4.438928 16 C 3.981624 2.828832 3.518314 3.181033 4.060830 17 H 4.932239 2.891882 3.675854 3.394523 4.423764 18 H 4.502733 3.883271 4.443779 4.271863 5.088982 19 C 5.066067 1.483748 2.246168 2.337179 3.343853 20 C 4.505821 2.333610 3.347747 1.486657 2.251692 21 O 5.405318 2.357080 3.340573 2.360248 3.340329 22 O 6.079925 2.500018 2.933077 3.546772 4.531194 23 O 5.160189 3.543279 4.533966 2.501912 2.938251 11 12 13 14 15 11 H 0.000000 12 H 4.892110 0.000000 13 C 2.204479 3.507645 0.000000 14 H 2.459150 4.191249 1.123680 0.000000 15 H 2.591462 4.206011 1.125790 1.798404 0.000000 16 C 3.506661 2.206644 1.519988 2.193456 2.167417 17 H 4.172206 2.487722 2.186348 2.324065 2.910269 18 H 4.217765 2.590462 2.166145 2.908859 2.254317 19 C 4.469109 2.925819 3.498900 3.376472 4.584936 20 C 2.981359 4.450507 2.952084 2.421479 3.980513 21 O 4.128492 4.074655 3.358119 2.799945 4.405945 22 O 5.609504 3.062248 4.352673 4.234939 5.354422 23 O 3.164695 5.596767 3.496996 2.700901 4.335879 16 17 18 19 20 16 C 0.000000 17 H 1.124110 0.000000 18 H 1.126787 1.794094 0.000000 19 C 2.936376 2.414861 3.954879 0.000000 20 C 3.468673 3.301578 4.555108 2.283105 0.000000 21 O 3.323781 2.729100 4.362075 1.410902 1.408904 22 O 3.463626 2.696527 4.281580 1.220498 3.408792 23 O 4.331335 4.152327 5.333787 3.408736 1.220701 21 22 23 21 O 0.000000 22 O 2.234271 0.000000 23 O 2.232046 4.436925 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.290345 0.704886 -0.656322 2 6 0 1.365715 1.351619 0.158371 3 6 0 1.379330 -1.366919 0.107996 4 6 0 2.298417 -0.692311 -0.677200 5 1 0 2.893870 1.272687 -1.378976 6 1 0 2.907279 -1.232488 -1.416619 7 6 0 -0.279473 0.700076 -1.097066 8 1 0 0.089077 1.329104 -1.910701 9 6 0 -0.295406 -0.722548 -1.088763 10 1 0 0.041740 -1.358415 -1.911524 11 1 0 1.223105 -2.453239 0.006582 12 1 0 1.204006 2.438467 0.066464 13 6 0 0.979646 -0.786201 1.428356 14 1 0 -0.016641 -1.210320 1.728674 15 1 0 1.719900 -1.153587 2.192852 16 6 0 0.959382 0.733552 1.445848 17 1 0 -0.052127 1.113312 1.756096 18 1 0 1.677305 1.099966 2.233234 19 6 0 -1.405639 1.152332 -0.243413 20 6 0 -1.438271 -1.130501 -0.229937 21 8 0 -2.069945 0.021981 0.277788 22 8 0 -1.851552 2.237786 0.092098 23 8 0 -1.929978 -2.198441 0.098451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195070 0.8833907 0.6760985 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7160313281 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) = -0.498800093049E-01 A.U. after 16 cycles Convg = 0.7922D-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 -0.004808142 0.001758082 -0.002025244 2 6 0.003021005 -0.000475343 -0.003303727 3 6 0.010221643 0.002231869 0.010769396 4 6 -0.008165293 -0.005363703 -0.007470584 5 1 -0.000165662 -0.000035201 -0.000275611 6 1 -0.000459845 -0.000261805 -0.000492036 7 6 -0.000845495 0.009121606 -0.000366759 8 1 0.000240060 0.000383967 -0.000109573 9 6 -0.001556107 -0.011428616 -0.000977253 10 1 0.000256444 0.000349523 0.000785277 11 1 -0.000708557 0.000068695 -0.000766791 12 1 0.000018898 0.000101672 0.000408692 13 6 -0.000330723 0.004227726 -0.003119968 14 1 0.000717861 -0.002201373 0.001043933 15 1 -0.000197785 -0.000014709 0.000002287 16 6 0.000648942 -0.000180133 0.004469033 17 1 0.000699320 0.001093725 -0.000143824 18 1 -0.000378143 0.000058629 0.000224294 19 6 0.000792218 0.001649899 0.001377034 20 6 0.000448201 0.000044058 -0.000621817 21 8 0.000602222 -0.000896424 0.000158289 22 8 0.000478141 -0.000388436 -0.000045395 23 8 -0.000529202 0.000156292 0.000480347 ------------------------------------------------------------------- Cartesian Forces: Max 0.011428616 RMS 0.003213908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011648824 RMS 0.001426519 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 15 21 24 26 27 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 --- -0.08695 0.00171 0.00376 0.00666 0.00840 Eigenvalues --- 0.01017 0.01226 0.01425 0.01841 0.02084 Eigenvalues --- 0.02222 0.02281 0.02698 0.03023 0.03038 Eigenvalues --- 0.03178 0.03447 0.03588 0.03652 0.03811 Eigenvalues --- 0.03893 0.04193 0.04355 0.04706 0.05477 Eigenvalues --- 0.06085 0.06374 0.06623 0.06726 0.07898 Eigenvalues --- 0.09162 0.10545 0.11032 0.11160 0.12106 Eigenvalues --- 0.12869 0.13613 0.15397 0.16486 0.21875 Eigenvalues --- 0.24902 0.25694 0.29936 0.30812 0.32889 Eigenvalues --- 0.33624 0.35423 0.38923 0.39384 0.39666 Eigenvalues --- 0.39739 0.40401 0.40570 0.40820 0.40844 Eigenvalues --- 0.43599 0.44583 0.46879 0.48234 0.53795 Eigenvalues --- 0.85751 0.96556 0.97479 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D58 D6 1 -0.61157 -0.57604 0.13423 0.13272 0.11952 D64 D34 D60 D3 R7 1 -0.11783 -0.11653 -0.11439 0.10641 0.10394 RFO step: Lambda0=2.183722509D-05 Lambda=-1.23613157D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02012086 RMS(Int)= 0.00020891 Iteration 2 RMS(Cart)= 0.00022853 RMS(Int)= 0.00007756 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63000 0.00433 0.00000 0.00740 0.00736 2.63736 R2 2.64066 -0.00258 0.00000 -0.00207 -0.00205 2.63861 R3 2.07773 0.00029 0.00000 -0.00013 -0.00013 2.07760 R4 4.10000 0.00023 0.00000 0.01933 0.01928 4.11928 R5 2.08370 -0.00014 0.00000 -0.00097 -0.00097 2.08274 R6 2.80592 0.00415 0.00000 0.01036 0.01042 2.81633 R7 2.61599 0.01165 0.00000 0.02736 0.02742 2.64341 R8 4.07594 -0.00006 0.00000 0.01087 0.01086 4.08679 R9 2.08280 0.00003 0.00000 0.00006 0.00006 2.08286 R10 2.82849 -0.00237 0.00000 -0.01796 -0.01796 2.81053 R11 2.07805 0.00045 0.00000 -0.00071 -0.00071 2.07734 R12 2.06448 -0.00022 0.00000 0.00003 0.00003 2.06451 R13 2.68858 -0.00808 0.00000 -0.02926 -0.02937 2.65921 R14 2.80388 0.00205 0.00000 0.00827 0.00825 2.81213 R15 2.06571 -0.00046 0.00000 -0.00023 -0.00023 2.06548 R16 2.80937 0.00071 0.00000 0.00454 0.00455 2.81393 R17 2.12345 0.00010 0.00000 0.00046 0.00046 2.12390 R18 2.12743 0.00013 0.00000 0.00076 0.00076 2.12820 R19 2.87236 -0.00036 0.00000 0.00425 0.00432 2.87668 R20 2.12426 0.00022 0.00000 -0.00018 -0.00018 2.12408 R21 2.12932 0.00038 0.00000 -0.00070 -0.00070 2.12862 R22 2.66622 -0.00160 0.00000 -0.00160 -0.00160 2.66462 R23 2.30641 0.00051 0.00000 -0.00002 -0.00002 2.30639 R24 2.66244 -0.00068 0.00000 0.00085 0.00088 2.66332 R25 2.30679 0.00006 0.00000 -0.00049 -0.00049 2.30630 A1 2.06828 -0.00099 0.00000 -0.00562 -0.00566 2.06262 A2 2.10534 0.00058 0.00000 0.00095 0.00095 2.10630 A3 2.09829 0.00032 0.00000 0.00375 0.00376 2.10205 A4 1.59631 0.00141 0.00000 0.02008 0.02001 1.61632 A5 2.10212 -0.00093 0.00000 0.00007 0.00005 2.10217 A6 2.08973 0.00103 0.00000 0.00054 0.00052 2.09025 A7 1.70779 0.00037 0.00000 -0.00285 -0.00282 1.70497 A8 1.74084 -0.00138 0.00000 -0.00754 -0.00759 1.73325 A9 2.02910 -0.00027 0.00000 -0.00431 -0.00432 2.02478 A10 1.62603 -0.00031 0.00000 -0.00103 -0.00101 1.62502 A11 2.12026 -0.00117 0.00000 -0.01515 -0.01519 2.10507 A12 2.08125 0.00128 0.00000 0.00618 0.00616 2.08740 A13 1.70454 0.00048 0.00000 -0.00304 -0.00302 1.70151 A14 1.73778 -0.00023 0.00000 0.00546 0.00531 1.74309 A15 2.01055 -0.00009 0.00000 0.00826 0.00832 2.01888 A16 2.06570 -0.00153 0.00000 -0.00593 -0.00586 2.05984 A17 2.09949 0.00004 0.00000 0.00324 0.00319 2.10268 A18 2.10553 0.00140 0.00000 0.00213 0.00211 2.10764 A19 1.57303 -0.00028 0.00000 -0.01154 -0.01138 1.56165 A20 1.88115 0.00035 0.00000 -0.00626 -0.00656 1.87459 A21 1.72247 0.00001 0.00000 0.01586 0.01593 1.73840 A22 2.19427 0.00004 0.00000 0.00232 0.00227 2.19654 A23 2.10486 -0.00006 0.00000 -0.00084 -0.00082 2.10404 A24 1.86808 -0.00001 0.00000 0.00058 0.00062 1.86870 A25 1.86844 0.00154 0.00000 0.00944 0.00918 1.87762 A26 1.57516 -0.00020 0.00000 -0.00567 -0.00577 1.56938 A27 1.76643 -0.00167 0.00000 -0.02252 -0.02236 1.74407 A28 2.18194 -0.00002 0.00000 0.01082 0.01092 2.19286 A29 1.86123 0.00078 0.00000 0.00629 0.00628 1.86751 A30 2.10864 -0.00068 0.00000 -0.00810 -0.00836 2.10028 A31 1.90295 0.00175 0.00000 0.02304 0.02302 1.92597 A32 1.87218 -0.00007 0.00000 0.00166 0.00169 1.87387 A33 1.98409 -0.00025 0.00000 -0.00239 -0.00247 1.98163 A34 1.85285 0.00015 0.00000 0.00238 0.00219 1.85504 A35 1.94173 -0.00189 0.00000 -0.02261 -0.02253 1.91919 A36 1.90417 0.00039 0.00000 -0.00102 -0.00102 1.90315 A37 1.98511 -0.00019 0.00000 -0.00265 -0.00271 1.98240 A38 1.92296 0.00081 0.00000 0.00409 0.00409 1.92706 A39 1.87150 -0.00013 0.00000 0.00120 0.00117 1.87267 A40 1.93152 -0.00129 0.00000 -0.01116 -0.01118 1.92034 A41 1.90147 0.00061 0.00000 0.00251 0.00258 1.90405 A42 1.84481 0.00027 0.00000 0.00719 0.00718 1.85199 A43 1.90255 0.00078 0.00000 -0.00008 -0.00012 1.90243 A44 2.35540 -0.00023 0.00000 -0.00093 -0.00092 2.35448 A45 2.02521 -0.00055 0.00000 0.00105 0.00107 2.02628 A46 1.90538 0.00062 0.00000 -0.00273 -0.00273 1.90265 A47 2.35341 -0.00051 0.00000 -0.00049 -0.00049 2.35292 A48 2.02427 -0.00010 0.00000 0.00327 0.00327 2.02754 A49 1.88717 -0.00216 0.00000 -0.00413 -0.00412 1.88305 D1 -1.20199 0.00118 0.00000 0.00687 0.00692 -1.19506 D2 -2.94711 0.00002 0.00000 -0.00188 -0.00187 -2.94899 D3 0.57989 0.00057 0.00000 0.01004 0.01004 0.58993 D4 1.77923 0.00056 0.00000 0.00069 0.00070 1.77993 D5 0.03410 -0.00060 0.00000 -0.00807 -0.00810 0.02600 D6 -2.72208 -0.00006 0.00000 0.00385 0.00381 -2.71827 D7 0.00716 -0.00033 0.00000 0.00143 0.00137 0.00852 D8 2.98088 -0.00078 0.00000 -0.00207 -0.00216 2.97872 D9 -2.97473 0.00026 0.00000 0.00785 0.00784 -2.96689 D10 -0.00100 -0.00019 0.00000 0.00435 0.00431 0.00331 D11 -1.16721 0.00097 0.00000 -0.02464 -0.02473 -1.19194 D12 1.06454 0.00099 0.00000 -0.02842 -0.02840 1.03614 D13 3.00383 0.00108 0.00000 -0.02320 -0.02325 2.98058 D14 0.94477 0.00032 0.00000 -0.02135 -0.02141 0.92337 D15 -3.10666 0.00034 0.00000 -0.02513 -0.02508 -3.13175 D16 -1.16737 0.00043 0.00000 -0.01992 -0.01993 -1.18730 D17 3.01260 -0.00020 0.00000 -0.02850 -0.02852 2.98408 D18 -1.03884 -0.00018 0.00000 -0.03229 -0.03219 -1.07103 D19 0.90046 -0.00009 0.00000 -0.02707 -0.02704 0.87342 D20 -0.54464 -0.00152 0.00000 -0.02051 -0.02051 -0.56516 D21 -2.72487 -0.00030 0.00000 -0.00693 -0.00689 -2.73175 D22 1.55870 -0.00096 0.00000 -0.01816 -0.01814 1.54056 D23 1.15437 -0.00042 0.00000 -0.00123 -0.00136 1.15302 D24 -1.02585 0.00079 0.00000 0.01234 0.01227 -1.01358 D25 -3.02546 0.00013 0.00000 0.00112 0.00101 -3.02445 D26 2.96672 -0.00083 0.00000 -0.00995 -0.01000 2.95673 D27 0.78650 0.00038 0.00000 0.00362 0.00363 0.79013 D28 -1.21311 -0.00028 0.00000 -0.00761 -0.00763 -1.22074 D29 1.19666 -0.00099 0.00000 -0.00331 -0.00347 1.19319 D30 -1.77646 -0.00041 0.00000 0.00010 -0.00004 -1.77650 D31 2.95908 -0.00083 0.00000 -0.01022 -0.01026 2.94882 D32 -0.01404 -0.00024 0.00000 -0.00681 -0.00682 -0.02087 D33 -0.59774 -0.00078 0.00000 -0.01019 -0.01020 -0.60794 D34 2.71232 -0.00019 0.00000 -0.00678 -0.00677 2.70556 D35 -1.00192 -0.00082 0.00000 -0.03261 -0.03272 -1.03464 D36 1.21430 -0.00055 0.00000 -0.02097 -0.02106 1.19325 D37 -2.94758 -0.00151 0.00000 -0.03348 -0.03344 -2.98102 D38 -3.13743 0.00036 0.00000 -0.01649 -0.01660 3.12916 D39 -0.92121 0.00063 0.00000 -0.00486 -0.00493 -0.92614 D40 1.20009 -0.00032 0.00000 -0.01737 -0.01732 1.18277 D41 1.09889 0.00039 0.00000 -0.02561 -0.02575 1.07313 D42 -2.96808 0.00065 0.00000 -0.01398 -0.01409 -2.98217 D43 -0.84678 -0.00030 0.00000 -0.02648 -0.02647 -0.87325 D44 2.75793 -0.00081 0.00000 -0.01243 -0.01251 2.74542 D45 -1.52592 0.00020 0.00000 0.00272 0.00274 -1.52317 D46 0.58066 0.00049 0.00000 0.00110 0.00110 0.58177 D47 1.02791 -0.00064 0.00000 -0.01607 -0.01613 1.01178 D48 3.02725 0.00037 0.00000 -0.00092 -0.00088 3.02637 D49 -1.14935 0.00066 0.00000 -0.00254 -0.00252 -1.15187 D50 -0.77367 -0.00104 0.00000 -0.01781 -0.01788 -0.79155 D51 1.22567 -0.00003 0.00000 -0.00266 -0.00263 1.22304 D52 -2.95093 0.00026 0.00000 -0.00427 -0.00427 -2.95521 D53 -0.03850 0.00107 0.00000 0.03865 0.03854 0.00005 D54 -1.83161 0.00012 0.00000 0.03353 0.03355 -1.79806 D55 1.84108 0.00015 0.00000 0.01984 0.01979 1.86087 D56 1.76801 0.00100 0.00000 0.01935 0.01923 1.78724 D57 -0.02510 0.00006 0.00000 0.01423 0.01424 -0.01086 D58 -2.63559 0.00009 0.00000 0.00054 0.00047 -2.63512 D59 -1.87667 0.00092 0.00000 0.02309 0.02303 -1.85364 D60 2.61340 -0.00003 0.00000 0.01798 0.01804 2.63144 D61 0.00291 0.00000 0.00000 0.00429 0.00428 0.00718 D62 -1.93699 -0.00030 0.00000 -0.00202 -0.00181 -1.93880 D63 1.19637 -0.00012 0.00000 0.00556 0.00572 1.20209 D64 2.68225 0.00003 0.00000 0.00213 0.00213 2.68438 D65 -0.46758 0.00021 0.00000 0.00971 0.00966 -0.45792 D66 0.01275 0.00008 0.00000 -0.00245 -0.00247 0.01028 D67 -3.13708 0.00026 0.00000 0.00513 0.00506 -3.13202 D68 1.93347 0.00120 0.00000 -0.00137 -0.00163 1.93184 D69 -1.22625 0.00130 0.00000 0.00268 0.00245 -1.22380 D70 -0.01770 -0.00008 0.00000 -0.00477 -0.00473 -0.02243 D71 3.10576 0.00003 0.00000 -0.00071 -0.00066 3.10511 D72 -2.65522 -0.00027 0.00000 -0.02447 -0.02439 -2.67961 D73 0.46825 -0.00016 0.00000 -0.02041 -0.02031 0.44793 D74 -0.01997 0.00012 0.00000 0.01202 0.01195 -0.00802 D75 2.15566 0.00003 0.00000 0.00657 0.00655 2.16221 D76 -2.10638 -0.00002 0.00000 0.01045 0.01041 -2.09597 D77 -2.17626 -0.00053 0.00000 0.00093 0.00091 -2.17535 D78 -0.00063 -0.00063 0.00000 -0.00451 -0.00449 -0.00512 D79 2.02051 -0.00067 0.00000 -0.00064 -0.00063 2.01988 D80 2.06854 0.00014 0.00000 0.01186 0.01179 2.08032 D81 -2.03901 0.00005 0.00000 0.00641 0.00639 -2.03263 D82 -0.01787 0.00001 0.00000 0.01029 0.01025 -0.00763 D83 -0.02390 -0.00008 0.00000 -0.00047 -0.00043 -0.02433 D84 3.12418 -0.00023 0.00000 -0.00643 -0.00636 3.11782 D85 0.02578 0.00008 0.00000 0.00312 0.00304 0.02882 D86 -3.10152 0.00001 0.00000 -0.00005 -0.00015 -3.10167 Item Value Threshold Converged? Maximum Force 0.011649 0.000450 NO RMS Force 0.001427 0.000300 NO Maximum Displacement 0.086227 0.001800 NO RMS Displacement 0.020133 0.001200 NO Predicted change in Energy=-6.230970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341866 -0.693987 -0.649425 2 6 0 -1.411546 -1.356538 0.152644 3 6 0 -1.393658 1.355931 0.150730 4 6 0 -2.337992 0.702300 -0.647855 5 1 0 -2.949425 -1.248464 -1.378912 6 1 0 -2.944563 1.262313 -1.373718 7 6 0 0.264357 -0.702287 -1.078192 8 1 0 -0.095894 -1.339097 -1.889504 9 6 0 0.265931 0.704900 -1.073575 10 1 0 -0.085177 1.344874 -1.887099 11 1 0 -1.228895 2.441157 0.050775 12 1 0 -1.256559 -2.442642 0.047466 13 6 0 -0.996962 0.761416 1.455012 14 1 0 0.013141 1.142712 1.767269 15 1 0 -1.727059 1.130941 2.228783 16 6 0 -1.000742 -0.760853 1.455531 17 1 0 0.008701 -1.148199 1.762774 18 1 0 -1.726661 -1.127259 2.235020 19 6 0 1.393416 -1.143171 -0.214865 20 6 0 1.403286 1.136188 -0.214664 21 8 0 2.045536 -0.005914 0.304410 22 8 0 1.849715 -2.224044 0.121427 23 8 0 1.878250 2.213522 0.106648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395631 0.000000 3 C 2.396145 2.712529 0.000000 4 C 1.396293 2.395394 1.398834 0.000000 5 H 1.099420 2.173113 3.397512 2.171123 0.000000 6 H 2.171394 3.396808 2.176698 1.099282 2.510786 7 C 2.641271 2.179829 2.914709 2.988356 3.273704 8 H 2.645441 2.429324 3.620763 3.276583 2.900269 9 C 2.989547 2.926955 2.162638 2.638495 3.774569 10 H 3.283510 3.635579 2.421775 2.650246 3.897124 11 H 3.399722 3.803449 1.102203 2.177568 4.314803 12 H 2.172865 1.102136 3.802449 3.397591 2.515236 13 C 2.890609 2.520669 1.487269 2.494776 3.985331 14 H 3.841866 3.298939 2.153543 3.399208 4.938925 15 H 3.463009 3.255373 2.116620 2.971871 4.491237 16 C 2.496782 1.490340 2.517472 2.890204 3.474075 17 H 3.398555 2.157087 3.291803 3.839589 4.316336 18 H 2.980977 2.118527 3.259048 3.468714 3.817113 19 C 3.787208 2.836970 3.761244 4.185289 4.497373 20 C 4.191029 3.777814 2.829258 3.791184 5.097856 21 O 4.542306 3.714651 3.702202 4.541331 5.415453 22 O 4.528205 3.374813 4.830793 5.166447 5.121965 23 O 5.180216 4.854915 3.382719 4.541999 6.123617 6 7 8 9 10 6 H 0.000000 7 C 3.774143 0.000000 8 H 3.892079 1.092491 0.000000 9 C 3.272318 1.407195 2.230376 0.000000 10 H 2.906280 2.228760 2.683994 1.093008 0.000000 11 H 2.522374 3.658634 4.397578 2.552108 2.503054 12 H 4.312286 2.570822 2.513326 3.671747 4.411344 13 C 3.470701 3.185981 4.050910 2.826985 3.513044 14 H 4.316031 3.400556 4.420776 2.885477 3.661276 15 H 3.804943 4.273470 5.071694 3.880604 4.436443 16 C 3.984506 2.832606 3.513172 3.185791 4.055308 17 H 4.936590 2.887090 3.658760 3.397797 4.421064 18 H 4.496257 3.888719 4.440268 4.274814 5.079151 19 C 5.093855 1.488115 2.249633 2.328942 3.342600 20 C 4.501456 2.328697 3.343601 1.489065 2.248580 21 O 5.415311 2.359898 3.343106 2.360316 3.341748 22 O 6.113530 2.503636 2.934685 3.537671 4.529367 23 O 5.133790 3.537009 4.528020 2.503685 2.929952 11 12 13 14 15 11 H 0.000000 12 H 4.883878 0.000000 13 C 2.201636 3.509211 0.000000 14 H 2.484948 4.174281 1.123921 0.000000 15 H 2.590087 4.213076 1.126194 1.800397 0.000000 16 C 3.504034 2.208280 1.522274 2.179151 2.168949 17 H 4.164860 2.493741 2.180070 2.290920 2.902500 18 H 4.213347 2.595500 2.169785 2.898012 2.258209 19 C 4.449099 2.963074 3.482793 3.325549 4.569504 20 C 2.949878 4.466711 2.947789 2.420869 3.971086 21 O 4.095654 4.111872 3.342076 2.754982 4.384988 22 O 5.589896 3.114834 4.335319 4.173350 5.337620 23 O 3.115973 5.613411 3.491924 2.717154 4.321306 16 17 18 19 20 16 C 0.000000 17 H 1.124015 0.000000 18 H 1.126417 1.798592 0.000000 19 C 2.944211 2.414232 3.966997 0.000000 20 C 3.488218 3.327695 4.573917 2.279381 0.000000 21 O 3.342876 2.753242 4.383394 1.410057 1.409368 22 O 3.470716 2.690873 4.296589 1.220487 3.406379 23 O 4.353732 4.187975 5.355947 3.406732 1.220443 21 22 23 21 O 0.000000 22 O 2.234263 0.000000 23 O 2.234500 4.437683 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.317047 0.679737 -0.667614 2 6 0 1.388448 1.349647 0.130327 3 6 0 1.357990 -1.362698 0.138723 4 6 0 2.306697 -0.716500 -0.660728 5 1 0 2.928407 1.228605 -1.398168 6 1 0 2.911897 -1.282084 -1.383410 7 6 0 -0.288379 0.698463 -1.100878 8 1 0 0.076197 1.330495 -1.913994 9 6 0 -0.296483 -0.708673 -1.090900 10 1 0 0.053035 -1.353369 -1.901374 11 1 0 1.188368 -2.447523 0.042623 12 1 0 1.238676 2.436047 0.020743 13 6 0 0.961841 -0.761375 1.440047 14 1 0 -0.050547 -1.136795 1.752023 15 1 0 1.688904 -1.131317 2.216471 16 6 0 0.972677 0.760851 1.434768 17 1 0 -0.035479 1.154037 1.738802 18 1 0 1.698963 1.126868 2.214099 19 6 0 -1.416845 1.147864 -0.241175 20 6 0 -1.437282 -1.131407 -0.232302 21 8 0 -2.075110 0.015630 0.281312 22 8 0 -1.868699 2.232115 0.090211 23 8 0 -1.917778 -2.205296 0.092300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210313 0.8785337 0.6738273 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4156701173 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) = -0.503492548970E-01 A.U. after 14 cycles Convg = 0.9575D-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 0.001086490 -0.000479091 0.001344537 2 6 0.000201328 0.001703516 -0.000781069 3 6 -0.002829174 -0.001131112 -0.003475750 4 6 0.003260782 0.001708394 0.001963666 5 1 -0.000105020 0.000023258 0.000035778 6 1 0.000091409 0.000059138 0.000074193 7 6 -0.000424059 -0.003536200 0.000231028 8 1 -0.000010689 -0.000334558 0.000204773 9 6 -0.000101376 0.003164988 -0.000547004 10 1 -0.000065904 0.000369562 0.000234098 11 1 -0.000410496 0.000046662 -0.000451439 12 1 0.000109615 0.000168834 0.000094670 13 6 0.000313576 -0.001263899 0.001433869 14 1 0.000112147 0.000088510 -0.000065100 15 1 -0.000032034 0.000147555 0.000086515 16 6 -0.000730639 -0.000649609 -0.000056240 17 1 0.000031820 -0.000068522 -0.000364024 18 1 -0.000075510 0.000007999 -0.000107768 19 6 -0.000493684 -0.000021030 0.000328034 20 6 0.000052480 0.000086373 -0.000261256 21 8 0.000229357 -0.000039255 -0.000258511 22 8 0.000089288 0.000014932 -0.000075019 23 8 -0.000299707 -0.000066444 0.000412020 ------------------------------------------------------------------- Cartesian Forces: Max 0.003536200 RMS 0.001043689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004013038 RMS 0.000482798 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 10 15 21 24 26 27 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08656 -0.00571 0.00421 0.00631 0.00832 Eigenvalues --- 0.01116 0.01212 0.01422 0.01821 0.02093 Eigenvalues --- 0.02280 0.02334 0.02662 0.03014 0.03083 Eigenvalues --- 0.03160 0.03429 0.03549 0.03639 0.03794 Eigenvalues --- 0.03888 0.04207 0.04374 0.04841 0.05499 Eigenvalues --- 0.06102 0.06310 0.06624 0.06732 0.07827 Eigenvalues --- 0.09216 0.10539 0.11063 0.11161 0.12112 Eigenvalues --- 0.13067 0.13678 0.15423 0.16512 0.21998 Eigenvalues --- 0.24909 0.25856 0.30720 0.30927 0.32919 Eigenvalues --- 0.33647 0.35403 0.39217 0.39530 0.39666 Eigenvalues --- 0.39744 0.40403 0.40573 0.40828 0.40845 Eigenvalues --- 0.43621 0.44812 0.47764 0.49309 0.54224 Eigenvalues --- 0.85817 0.96556 0.97479 Eigenvectors required to have negative eigenvalues: R4 R8 D58 R13 D34 1 -0.59966 -0.58275 0.13490 0.13149 -0.12099 D6 D64 D60 D33 D3 1 0.12006 -0.11735 -0.11370 -0.10757 0.10606 RFO step: Lambda0=1.658324014D-06 Lambda=-5.73902627D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09397071 RMS(Int)= 0.00321333 Iteration 2 RMS(Cart)= 0.00416195 RMS(Int)= 0.00105266 Iteration 3 RMS(Cart)= 0.00000595 RMS(Int)= 0.00105266 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63736 -0.00151 0.00000 -0.02263 -0.02258 2.61478 R2 2.63861 0.00042 0.00000 0.00215 0.00252 2.64113 R3 2.07760 0.00002 0.00000 0.00060 0.00060 2.07820 R4 4.11928 -0.00090 0.00000 0.01988 0.01930 4.13858 R5 2.08274 -0.00016 0.00000 -0.00048 -0.00048 2.08226 R6 2.81633 -0.00102 0.00000 0.00619 0.00644 2.82278 R7 2.64341 -0.00401 0.00000 -0.03659 -0.03629 2.60712 R8 4.08679 -0.00047 0.00000 -0.01060 -0.01046 4.07633 R9 2.08286 0.00003 0.00000 0.00237 0.00237 2.08523 R10 2.81053 0.00168 0.00000 0.03121 0.03120 2.84173 R11 2.07734 -0.00007 0.00000 0.00106 0.00106 2.07840 R12 2.06451 0.00005 0.00000 -0.00164 -0.00164 2.06286 R13 2.65921 0.00257 0.00000 0.02678 0.02619 2.68540 R14 2.81213 -0.00030 0.00000 -0.00544 -0.00557 2.80656 R15 2.06548 0.00006 0.00000 -0.00307 -0.00307 2.06241 R16 2.81393 -0.00018 0.00000 -0.00674 -0.00658 2.80734 R17 2.12390 0.00011 0.00000 0.00023 0.00023 2.12413 R18 2.12820 0.00013 0.00000 -0.00053 -0.00053 2.12766 R19 2.87668 -0.00022 0.00000 0.00440 0.00474 2.88142 R20 2.12408 -0.00005 0.00000 -0.00131 -0.00131 2.12277 R21 2.12862 -0.00003 0.00000 -0.00194 -0.00194 2.12668 R22 2.66462 0.00031 0.00000 -0.00060 -0.00070 2.66392 R23 2.30639 0.00000 0.00000 0.00069 0.00069 2.30708 R24 2.66332 0.00039 0.00000 0.00021 0.00025 2.66357 R25 2.30630 -0.00007 0.00000 0.00016 0.00016 2.30646 A1 2.06262 0.00023 0.00000 0.00091 0.00026 2.06288 A2 2.10630 -0.00006 0.00000 0.00314 0.00351 2.10980 A3 2.10205 -0.00016 0.00000 -0.00347 -0.00332 2.09873 A4 1.61632 -0.00040 0.00000 0.03253 0.03182 1.64814 A5 2.10217 0.00042 0.00000 0.00328 0.00359 2.10576 A6 2.09025 -0.00018 0.00000 -0.00323 -0.00331 2.08694 A7 1.70497 -0.00031 0.00000 -0.02901 -0.02724 1.67773 A8 1.73325 0.00090 0.00000 -0.00033 -0.00194 1.73131 A9 2.02478 -0.00030 0.00000 -0.00155 -0.00161 2.02317 A10 1.62502 -0.00013 0.00000 -0.02111 -0.02224 1.60279 A11 2.10507 -0.00006 0.00000 -0.02013 -0.02038 2.08469 A12 2.08740 -0.00023 0.00000 0.00324 0.00352 2.09092 A13 1.70151 -0.00019 0.00000 -0.00980 -0.00880 1.69271 A14 1.74309 0.00034 0.00000 0.02826 0.02720 1.77029 A15 2.01888 0.00029 0.00000 0.01783 0.01800 2.03687 A16 2.05984 0.00044 0.00000 0.00080 0.00028 2.06012 A17 2.10268 -0.00007 0.00000 -0.00074 -0.00068 2.10200 A18 2.10764 -0.00033 0.00000 0.00280 0.00297 2.11061 A19 1.56165 0.00013 0.00000 -0.04901 -0.04664 1.51501 A20 1.87459 -0.00032 0.00000 -0.00436 -0.00897 1.86562 A21 1.73840 0.00011 0.00000 0.04734 0.04850 1.78690 A22 2.19654 0.00008 0.00000 0.00833 0.00785 2.20439 A23 2.10404 0.00004 0.00000 0.00562 0.00562 2.10966 A24 1.86870 -0.00008 0.00000 -0.00663 -0.00587 1.86283 A25 1.87762 -0.00039 0.00000 -0.00880 -0.01393 1.86370 A26 1.56938 -0.00012 0.00000 0.00704 0.00844 1.57782 A27 1.74407 0.00033 0.00000 -0.06587 -0.06350 1.68057 A28 2.19286 0.00034 0.00000 0.03339 0.03391 2.22677 A29 1.86751 -0.00029 0.00000 -0.00170 -0.00280 1.86471 A30 2.10028 0.00007 0.00000 0.00031 -0.00103 2.09926 A31 1.92597 0.00001 0.00000 0.00543 0.00563 1.93159 A32 1.87387 0.00001 0.00000 -0.00440 -0.00387 1.87000 A33 1.98163 -0.00021 0.00000 0.00253 0.00127 1.98290 A34 1.85504 -0.00004 0.00000 0.00576 0.00560 1.86064 A35 1.91919 0.00018 0.00000 -0.01626 -0.01620 1.90299 A36 1.90315 0.00005 0.00000 0.00765 0.00839 1.91154 A37 1.98240 -0.00005 0.00000 -0.01810 -0.01937 1.96303 A38 1.92706 -0.00027 0.00000 -0.00618 -0.00577 1.92129 A39 1.87267 0.00005 0.00000 0.00180 0.00200 1.87468 A40 1.92034 0.00024 0.00000 -0.00261 -0.00317 1.91718 A41 1.90405 -0.00007 0.00000 0.00920 0.01022 1.91427 A42 1.85199 0.00010 0.00000 0.01888 0.01870 1.87069 A43 1.90243 -0.00012 0.00000 0.00443 0.00377 1.90620 A44 2.35448 0.00009 0.00000 -0.00114 -0.00100 2.35348 A45 2.02628 0.00003 0.00000 -0.00328 -0.00309 2.02319 A46 1.90265 -0.00007 0.00000 0.00134 0.00116 1.90381 A47 2.35292 0.00009 0.00000 0.00022 0.00029 2.35320 A48 2.02754 -0.00002 0.00000 -0.00165 -0.00156 2.02598 A49 1.88305 0.00056 0.00000 0.00094 0.00052 1.88357 D1 -1.19506 -0.00049 0.00000 0.01504 0.01755 -1.17751 D2 -2.94899 0.00006 0.00000 0.02877 0.02948 -2.91951 D3 0.58993 0.00029 0.00000 0.03346 0.03368 0.62361 D4 1.77993 -0.00042 0.00000 0.01860 0.02031 1.80024 D5 0.02600 0.00013 0.00000 0.03233 0.03224 0.05824 D6 -2.71827 0.00036 0.00000 0.03702 0.03645 -2.68182 D7 0.00852 -0.00009 0.00000 0.01059 0.01084 0.01936 D8 2.97872 0.00012 0.00000 0.02951 0.02878 3.00750 D9 -2.96689 -0.00017 0.00000 0.00639 0.00742 -2.95947 D10 0.00331 0.00004 0.00000 0.02530 0.02536 0.02867 D11 -1.19194 -0.00040 0.00000 -0.13105 -0.13165 -1.32359 D12 1.03614 -0.00034 0.00000 -0.14218 -0.14199 0.89415 D13 2.98058 -0.00047 0.00000 -0.13166 -0.13155 2.84903 D14 0.92337 -0.00009 0.00000 -0.12560 -0.12626 0.79710 D15 -3.13175 -0.00003 0.00000 -0.13673 -0.13660 3.01484 D16 -1.18730 -0.00016 0.00000 -0.12621 -0.12617 -1.31347 D17 2.98408 -0.00027 0.00000 -0.13477 -0.13512 2.84896 D18 -1.07103 -0.00020 0.00000 -0.14590 -0.14546 -1.21649 D19 0.87342 -0.00034 0.00000 -0.13539 -0.13503 0.73839 D20 -0.56516 0.00011 0.00000 -0.07486 -0.07508 -0.64023 D21 -2.73175 0.00004 0.00000 -0.05310 -0.05258 -2.78433 D22 1.54056 0.00003 0.00000 -0.07330 -0.07289 1.46768 D23 1.15302 0.00013 0.00000 -0.03753 -0.03956 1.11346 D24 -1.01358 0.00006 0.00000 -0.01577 -0.01706 -1.03064 D25 -3.02445 0.00005 0.00000 -0.03597 -0.03737 -3.06182 D26 2.95673 0.00017 0.00000 -0.07147 -0.07224 2.88449 D27 0.79013 0.00010 0.00000 -0.04971 -0.04974 0.74039 D28 -1.22074 0.00009 0.00000 -0.06991 -0.07005 -1.29079 D29 1.19319 0.00048 0.00000 0.02319 0.02095 1.21413 D30 -1.77650 0.00025 0.00000 0.00458 0.00329 -1.77322 D31 2.94882 0.00016 0.00000 -0.00457 -0.00544 2.94338 D32 -0.02087 -0.00007 0.00000 -0.02317 -0.02311 -0.04397 D33 -0.60794 0.00021 0.00000 0.00223 0.00188 -0.60606 D34 2.70556 -0.00002 0.00000 -0.01638 -0.01578 2.68977 D35 -1.03464 0.00000 0.00000 -0.13949 -0.13920 -1.17384 D36 1.19325 0.00022 0.00000 -0.10286 -0.10284 1.09041 D37 -2.98102 0.00030 0.00000 -0.10789 -0.10804 -3.08907 D38 3.12916 0.00011 0.00000 -0.11361 -0.11354 3.01561 D39 -0.92614 0.00033 0.00000 -0.07699 -0.07718 -1.00332 D40 1.18277 0.00041 0.00000 -0.08202 -0.08238 1.10039 D41 1.07313 -0.00022 0.00000 -0.13640 -0.13660 0.93654 D42 -2.98217 0.00000 0.00000 -0.09977 -0.10023 -3.08240 D43 -0.87325 0.00008 0.00000 -0.10480 -0.10544 -0.97869 D44 2.74542 -0.00003 0.00000 -0.06568 -0.06647 2.67895 D45 -1.52317 -0.00006 0.00000 -0.05846 -0.05905 -1.58222 D46 0.58177 -0.00012 0.00000 -0.05032 -0.05041 0.53136 D47 1.01178 -0.00001 0.00000 -0.05869 -0.05764 0.95415 D48 3.02637 -0.00005 0.00000 -0.05148 -0.05021 2.97616 D49 -1.15187 -0.00010 0.00000 -0.04334 -0.04157 -1.19345 D50 -0.79155 -0.00005 0.00000 -0.06779 -0.06808 -0.85963 D51 1.22304 -0.00009 0.00000 -0.06057 -0.06066 1.16238 D52 -2.95521 -0.00014 0.00000 -0.05244 -0.05202 -3.00722 D53 0.00005 -0.00021 0.00000 0.15726 0.15596 0.15600 D54 -1.79806 0.00010 0.00000 0.13866 0.13949 -1.65857 D55 1.86087 -0.00012 0.00000 0.07863 0.07835 1.93923 D56 1.78724 -0.00026 0.00000 0.09285 0.09092 1.87816 D57 -0.01086 0.00005 0.00000 0.07425 0.07445 0.06359 D58 -2.63512 -0.00017 0.00000 0.01422 0.01332 -2.62180 D59 -1.85364 -0.00017 0.00000 0.10852 0.10753 -1.74611 D60 2.63144 0.00014 0.00000 0.08992 0.09106 2.72250 D61 0.00718 -0.00008 0.00000 0.02989 0.02993 0.03711 D62 -1.93880 0.00026 0.00000 -0.00984 -0.00627 -1.94507 D63 1.20209 0.00029 0.00000 0.02060 0.02355 1.22565 D64 2.68438 0.00003 0.00000 0.01809 0.01815 2.70253 D65 -0.45792 0.00006 0.00000 0.04853 0.04798 -0.40994 D66 0.01028 -0.00007 0.00000 0.00222 0.00161 0.01189 D67 -3.13202 -0.00004 0.00000 0.03266 0.03144 -3.10058 D68 1.93184 -0.00017 0.00000 -0.08924 -0.09208 1.83976 D69 -1.22380 0.00002 0.00000 -0.09777 -0.10025 -1.32405 D70 -0.02243 0.00021 0.00000 -0.05274 -0.05218 -0.07461 D71 3.10511 0.00040 0.00000 -0.06127 -0.06034 3.04476 D72 -2.67961 -0.00010 0.00000 -0.12076 -0.12043 -2.80004 D73 0.44793 0.00009 0.00000 -0.12929 -0.12860 0.31934 D74 -0.00802 0.00012 0.00000 0.08074 0.08037 0.07235 D75 2.16221 -0.00008 0.00000 0.05717 0.05654 2.21875 D76 -2.09597 0.00013 0.00000 0.08373 0.08331 -2.01266 D77 -2.17535 0.00012 0.00000 0.08431 0.08450 -2.09086 D78 -0.00512 -0.00008 0.00000 0.06074 0.06067 0.05555 D79 2.01988 0.00013 0.00000 0.08729 0.08744 2.10732 D80 2.08032 0.00004 0.00000 0.08214 0.08216 2.16249 D81 -2.03263 -0.00016 0.00000 0.05857 0.05834 -1.97429 D82 -0.00763 0.00005 0.00000 0.08512 0.08510 0.07747 D83 -0.02433 0.00019 0.00000 -0.03537 -0.03438 -0.05872 D84 3.11782 0.00017 0.00000 -0.05938 -0.05790 3.05992 D85 0.02882 -0.00024 0.00000 0.05404 0.05325 0.08207 D86 -3.10167 -0.00039 0.00000 0.06077 0.05969 -3.04198 Item Value Threshold Converged? Maximum Force 0.004013 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.404824 0.001800 NO RMS Displacement 0.093948 0.001200 NO Predicted change in Energy=-1.948914D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353325 -0.650520 -0.662761 2 6 0 -1.456009 -1.361419 0.114429 3 6 0 -1.341113 1.335407 0.174422 4 6 0 -2.301040 0.745527 -0.621792 5 1 0 -2.982001 -1.159732 -1.407669 6 1 0 -2.907661 1.346371 -1.315082 7 6 0 0.298456 -0.735060 -1.037011 8 1 0 -0.023264 -1.447466 -1.798989 9 6 0 0.244703 0.681686 -1.133601 10 1 0 -0.170584 1.278109 -1.947805 11 1 0 -1.151941 2.418730 0.083654 12 1 0 -1.315929 -2.443789 -0.037227 13 6 0 -0.944100 0.686431 1.471556 14 1 0 0.107179 0.969287 1.751333 15 1 0 -1.614509 1.107482 2.272146 16 6 0 -1.062448 -0.833666 1.455277 17 1 0 -0.091784 -1.295271 1.781743 18 1 0 -1.849716 -1.160392 2.190097 19 6 0 1.416731 -1.058640 -0.114798 20 6 0 1.362736 1.211840 -0.311472 21 8 0 2.004838 0.139219 0.339594 22 8 0 1.925758 -2.090977 0.292211 23 8 0 1.830358 2.320641 -0.107576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383683 0.000000 3 C 2.381041 2.699940 0.000000 4 C 1.397626 2.386487 1.379629 0.000000 5 H 1.099736 2.164743 3.379534 2.170558 0.000000 6 H 2.172645 3.388646 2.161669 1.099842 2.508915 7 C 2.679394 2.190042 2.905614 3.020252 3.328533 8 H 2.712070 2.391930 3.657248 3.373911 2.998341 9 C 2.957400 2.936712 2.157102 2.597467 3.725259 10 H 3.183600 3.587790 2.424308 2.565307 3.760171 11 H 3.379460 3.792483 1.103455 2.148881 4.287022 12 H 2.164093 1.101883 3.785202 3.388790 2.510520 13 C 2.885942 2.509489 1.503777 2.495372 3.981369 14 H 3.808635 3.248877 2.172151 3.388408 4.904595 15 H 3.500014 3.282733 2.127708 2.996200 4.533358 16 C 2.487165 1.493749 2.534388 2.888283 3.462292 17 H 3.392031 2.155324 3.326375 3.850020 4.306284 18 H 2.941495 2.122220 3.248174 3.426797 3.771736 19 C 3.831469 2.897733 3.663443 4.163398 4.585912 20 C 4.171438 3.840362 2.749938 3.706346 5.069787 21 O 4.541145 3.778899 3.557181 4.453365 5.441395 22 O 4.614915 3.464131 4.735655 5.171748 5.276638 23 O 5.161321 4.940350 3.332932 4.451275 6.079641 6 7 8 9 10 6 H 0.000000 7 C 3.832605 0.000000 8 H 4.044680 1.091620 0.000000 9 C 3.226785 1.421052 2.246738 0.000000 10 H 2.810087 2.258848 2.733607 1.091381 0.000000 11 H 2.487763 3.647730 4.445866 2.539616 2.528024 12 H 4.304862 2.554517 2.401551 3.661447 4.337586 13 C 3.472239 3.139664 4.012221 2.863585 3.555339 14 H 4.316752 3.273568 4.296800 2.902494 3.722384 15 H 3.820669 4.243220 5.062999 3.903471 4.463409 16 C 3.978977 2.841353 3.470865 3.272190 4.103168 17 H 4.949521 2.900259 3.584620 3.538476 4.531890 18 H 4.437273 3.899972 4.396720 4.338987 5.088026 19 C 5.091672 1.485167 2.249727 2.332454 3.367474 20 C 4.388806 2.334421 3.347478 1.485583 2.243445 21 O 5.322388 2.360328 3.347283 2.358527 3.355849 22 O 6.144972 2.500691 2.930172 3.542110 4.556650 23 O 4.985588 3.542299 4.527187 2.500641 2.911543 11 12 13 14 15 11 H 0.000000 12 H 4.866784 0.000000 13 C 2.229423 3.494705 0.000000 14 H 2.543112 4.107708 1.124041 0.000000 15 H 2.592843 4.246631 1.125911 1.804038 0.000000 16 C 3.530926 2.210049 1.524784 2.169404 2.177177 17 H 4.219152 2.475132 2.179404 2.273485 2.886591 18 H 4.211188 2.625454 2.178807 2.925317 2.281514 19 C 4.327766 3.064651 3.336962 3.051206 4.424703 20 C 2.817145 4.540273 2.962555 2.427019 3.943344 21 O 3.902170 4.223911 3.205778 2.506618 4.215681 22 O 5.463807 3.277428 4.164245 3.847270 5.165633 23 O 2.990033 5.709979 3.586351 2.872463 4.359121 16 17 18 19 20 16 C 0.000000 17 H 1.123321 0.000000 18 H 1.125389 1.809771 0.000000 19 C 2.943141 2.434847 3.999071 0.000000 20 C 3.631393 3.575302 4.712237 2.279622 0.000000 21 O 3.405804 2.921196 4.468886 1.409684 1.409503 22 O 3.444260 2.631032 4.326911 1.220854 3.404413 23 O 4.556368 4.509875 5.562359 3.404508 1.220526 21 22 23 21 O 0.000000 22 O 2.232101 0.000000 23 O 2.233608 4.430723 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.367785 0.411765 -0.743270 2 6 0 1.533719 1.273843 -0.053536 3 6 0 1.204521 -1.381841 0.305134 4 6 0 2.204588 -0.962457 -0.547719 5 1 0 3.031475 0.783350 -1.537537 6 1 0 2.758060 -1.683016 -1.167491 7 6 0 -0.270582 0.665422 -1.135483 8 1 0 0.103245 1.260876 -1.970541 9 6 0 -0.330388 -0.753034 -1.073904 10 1 0 0.032135 -1.467382 -1.815117 11 1 0 0.929171 -2.449986 0.334470 12 1 0 1.479633 2.340382 -0.325040 13 6 0 0.866715 -0.563269 1.520523 14 1 0 -0.202412 -0.728569 1.825664 15 1 0 1.505256 -0.944933 2.365670 16 6 0 1.105770 0.931312 1.336003 17 1 0 0.176561 1.502239 1.605193 18 1 0 1.920085 1.273782 2.033217 19 6 0 -1.355079 1.177540 -0.259513 20 6 0 -1.483171 -1.097768 -0.202579 21 8 0 -2.034610 0.088280 0.322687 22 8 0 -1.778247 2.285971 0.028228 23 8 0 -2.036703 -2.136228 0.121282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211406 0.8803810 0.6757722 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6787678907 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) = -0.485894334307E-01 A.U. after 16 cycles Convg = 0.2884D-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 -0.005825622 0.000195768 -0.006140820 2 6 0.004654420 -0.006627229 0.009295634 3 6 0.008602934 0.005911328 0.017205111 4 6 -0.011852145 -0.004730637 -0.006698685 5 1 0.000148266 0.000108995 -0.000581209 6 1 0.000322240 -0.000301659 -0.001134005 7 6 -0.002953012 0.015727356 -0.003515886 8 1 0.000415471 0.000390348 -0.000498328 9 6 0.003324079 -0.014055023 0.002064804 10 1 0.000684739 -0.001951966 -0.001901904 11 1 0.001431906 -0.000252109 0.002833921 12 1 -0.000697994 -0.000562405 0.000741339 13 6 -0.001148406 0.002641671 -0.005918106 14 1 -0.000748556 0.001663561 -0.000704376 15 1 0.000284532 -0.000457726 -0.000816336 16 6 0.000160231 0.002964082 -0.005905696 17 1 -0.000554283 -0.000341009 0.000838169 18 1 0.000705264 0.000198633 -0.000023955 19 6 0.001223306 -0.000871028 -0.000673329 20 6 0.001708142 -0.000103952 0.000951084 21 8 0.001832077 0.000065480 -0.001046768 22 8 -0.000874001 0.000038974 0.000777444 23 8 -0.000843588 0.000348548 0.000851897 ------------------------------------------------------------------- Cartesian Forces: Max 0.017205111 RMS 0.004579194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015001214 RMS 0.002036081 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 16 20 21 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 --- -0.08971 0.00065 0.00375 0.00554 0.00749 Eigenvalues --- 0.01088 0.01169 0.01456 0.01781 0.02093 Eigenvalues --- 0.02207 0.02398 0.02736 0.02988 0.03113 Eigenvalues --- 0.03255 0.03471 0.03546 0.03643 0.03791 Eigenvalues --- 0.03893 0.04213 0.04370 0.04855 0.05483 Eigenvalues --- 0.06127 0.06342 0.06642 0.06742 0.08006 Eigenvalues --- 0.09249 0.10562 0.11077 0.11209 0.12115 Eigenvalues --- 0.13115 0.13682 0.15466 0.16531 0.21966 Eigenvalues --- 0.24859 0.25991 0.30772 0.32173 0.32847 Eigenvalues --- 0.33620 0.36056 0.39272 0.39585 0.39669 Eigenvalues --- 0.39746 0.40400 0.40571 0.40831 0.40854 Eigenvalues --- 0.43643 0.44989 0.47913 0.49498 0.54401 Eigenvalues --- 0.85902 0.96546 0.97485 Eigenvectors required to have negative eigenvalues: R4 R8 D58 R13 D64 1 0.60854 0.56969 -0.14321 -0.13516 0.12542 D6 D60 D34 D3 D46 1 -0.11910 0.11501 0.11273 -0.11150 -0.10684 RFO step: Lambda0=1.689019205D-04 Lambda=-3.13691805D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03613007 RMS(Int)= 0.00064249 Iteration 2 RMS(Cart)= 0.00077521 RMS(Int)= 0.00018673 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00018673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61478 0.00729 0.00000 0.02226 0.02217 2.63695 R2 2.64113 0.00000 0.00000 -0.00236 -0.00240 2.63873 R3 2.07820 0.00026 0.00000 -0.00072 -0.00072 2.07748 R4 4.13858 0.00268 0.00000 -0.03359 -0.03371 4.10487 R5 2.08226 0.00036 0.00000 0.00000 0.00000 2.08226 R6 2.82278 -0.00212 0.00000 -0.01023 -0.01009 2.81268 R7 2.60712 0.01500 0.00000 0.03551 0.03556 2.64268 R8 4.07633 0.00473 0.00000 0.01084 0.01091 4.08724 R9 2.08523 -0.00024 0.00000 -0.00193 -0.00193 2.08330 R10 2.84173 -0.00942 0.00000 -0.02887 -0.02892 2.81280 R11 2.07840 0.00037 0.00000 -0.00091 -0.00091 2.07749 R12 2.06286 -0.00003 0.00000 0.00201 0.00201 2.06487 R13 2.68540 -0.01042 0.00000 -0.02382 -0.02385 2.66155 R14 2.80656 0.00170 0.00000 0.00770 0.00768 2.81424 R15 2.06241 0.00009 0.00000 0.00210 0.00210 2.06452 R16 2.80734 0.00229 0.00000 0.00696 0.00700 2.81435 R17 2.12413 -0.00046 0.00000 0.00016 0.00016 2.12429 R18 2.12766 -0.00092 0.00000 -0.00045 -0.00045 2.12722 R19 2.88142 0.00056 0.00000 -0.00402 -0.00391 2.87752 R20 2.12277 -0.00010 0.00000 0.00048 0.00048 2.12325 R21 2.12668 -0.00057 0.00000 0.00136 0.00136 2.12804 R22 2.66392 -0.00091 0.00000 0.00084 0.00080 2.66472 R23 2.30708 -0.00014 0.00000 -0.00076 -0.00076 2.30632 R24 2.66357 -0.00143 0.00000 -0.00057 -0.00057 2.66300 R25 2.30646 0.00014 0.00000 -0.00031 -0.00031 2.30615 A1 2.06288 -0.00189 0.00000 -0.00104 -0.00117 2.06171 A2 2.10980 0.00105 0.00000 -0.00122 -0.00115 2.10865 A3 2.09873 0.00079 0.00000 0.00314 0.00316 2.10189 A4 1.64814 0.00139 0.00000 -0.01399 -0.01406 1.63409 A5 2.10576 -0.00156 0.00000 -0.00723 -0.00715 2.09861 A6 2.08694 0.00046 0.00000 -0.00525 -0.00521 2.08173 A7 1.67773 0.00129 0.00000 0.02559 0.02583 1.70356 A8 1.73131 -0.00326 0.00000 0.00174 0.00134 1.73265 A9 2.02317 0.00128 0.00000 0.00744 0.00724 2.03041 A10 1.60279 0.00029 0.00000 0.00408 0.00386 1.60664 A11 2.08469 0.00060 0.00000 0.01807 0.01784 2.10254 A12 2.09092 0.00082 0.00000 0.00028 0.00033 2.09125 A13 1.69271 0.00162 0.00000 0.02194 0.02189 1.71461 A14 1.77029 -0.00219 0.00000 -0.01946 -0.01957 1.75072 A15 2.03687 -0.00127 0.00000 -0.02019 -0.02001 2.01687 A16 2.06012 -0.00145 0.00000 0.00011 0.00011 2.06022 A17 2.10200 0.00012 0.00000 0.00152 0.00149 2.10349 A18 2.11061 0.00124 0.00000 -0.00288 -0.00290 2.10770 A19 1.51501 -0.00048 0.00000 0.01669 0.01694 1.53195 A20 1.86562 0.00180 0.00000 0.01397 0.01337 1.87899 A21 1.78690 -0.00118 0.00000 -0.01411 -0.01413 1.77277 A22 2.20439 0.00076 0.00000 0.00394 0.00364 2.20802 A23 2.10966 -0.00091 0.00000 -0.01589 -0.01586 2.09380 A24 1.86283 0.00003 0.00000 0.00212 0.00224 1.86508 A25 1.86370 0.00101 0.00000 0.00667 0.00593 1.86962 A26 1.57782 0.00064 0.00000 0.00738 0.00747 1.58529 A27 1.68057 -0.00145 0.00000 0.02500 0.02544 1.70601 A28 2.22677 -0.00135 0.00000 -0.02708 -0.02686 2.19991 A29 1.86471 0.00119 0.00000 0.00534 0.00489 1.86960 A30 2.09926 -0.00002 0.00000 0.00542 0.00493 2.10419 A31 1.93159 -0.00146 0.00000 -0.01133 -0.01134 1.92025 A32 1.87000 -0.00012 0.00000 0.00411 0.00415 1.87415 A33 1.98290 0.00068 0.00000 0.00000 -0.00010 1.98280 A34 1.86064 0.00007 0.00000 -0.00621 -0.00622 1.85442 A35 1.90299 0.00080 0.00000 0.01722 0.01723 1.92022 A36 1.91154 -0.00002 0.00000 -0.00462 -0.00453 1.90701 A37 1.96303 0.00195 0.00000 0.01658 0.01657 1.97960 A38 1.92129 -0.00033 0.00000 0.00398 0.00382 1.92511 A39 1.87468 -0.00046 0.00000 -0.00318 -0.00316 1.87152 A40 1.91718 -0.00071 0.00000 0.00534 0.00504 1.92222 A41 1.91427 -0.00046 0.00000 -0.01115 -0.01104 1.90323 A42 1.87069 -0.00009 0.00000 -0.01337 -0.01335 1.85734 A43 1.90620 0.00112 0.00000 -0.00124 -0.00155 1.90465 A44 2.35348 -0.00071 0.00000 -0.00090 -0.00078 2.35270 A45 2.02319 -0.00042 0.00000 0.00243 0.00256 2.02575 A46 1.90381 0.00029 0.00000 -0.00153 -0.00175 1.90206 A47 2.35320 -0.00037 0.00000 -0.00094 -0.00087 2.35234 A48 2.02598 0.00008 0.00000 0.00271 0.00278 2.02876 A49 1.88357 -0.00261 0.00000 -0.00046 -0.00085 1.88272 D1 -1.17751 0.00135 0.00000 -0.01263 -0.01222 -1.18973 D2 -2.91951 -0.00074 0.00000 -0.03283 -0.03268 -2.95218 D3 0.62361 -0.00154 0.00000 -0.02013 -0.02008 0.60353 D4 1.80024 0.00113 0.00000 -0.00630 -0.00601 1.79423 D5 0.05824 -0.00096 0.00000 -0.02649 -0.02647 0.03178 D6 -2.68182 -0.00175 0.00000 -0.01379 -0.01387 -2.69570 D7 0.01936 -0.00018 0.00000 0.00242 0.00252 0.02188 D8 3.00750 -0.00074 0.00000 -0.00691 -0.00700 3.00051 D9 -2.95947 0.00001 0.00000 -0.00345 -0.00324 -2.96271 D10 0.02867 -0.00055 0.00000 -0.01279 -0.01276 0.01591 D11 -1.32359 0.00139 0.00000 0.04373 0.04363 -1.27996 D12 0.89415 0.00232 0.00000 0.05576 0.05590 0.95005 D13 2.84903 0.00251 0.00000 0.05725 0.05717 2.90620 D14 0.79710 0.00024 0.00000 0.03795 0.03778 0.83488 D15 3.01484 0.00117 0.00000 0.04998 0.05005 3.06489 D16 -1.31347 0.00136 0.00000 0.05147 0.05132 -1.26214 D17 2.84896 0.00120 0.00000 0.05210 0.05200 2.90096 D18 -1.21649 0.00213 0.00000 0.06414 0.06427 -1.15223 D19 0.73839 0.00232 0.00000 0.06562 0.06554 0.80393 D20 -0.64023 -0.00019 0.00000 0.01729 0.01725 -0.62298 D21 -2.78433 -0.00041 0.00000 -0.00414 -0.00412 -2.78846 D22 1.46768 0.00013 0.00000 0.01144 0.01150 1.47918 D23 1.11346 -0.00041 0.00000 0.00041 0.00011 1.11357 D24 -1.03064 -0.00063 0.00000 -0.02102 -0.02126 -1.05190 D25 -3.06182 -0.00009 0.00000 -0.00544 -0.00563 -3.06745 D26 2.88449 -0.00032 0.00000 0.03253 0.03245 2.91694 D27 0.74039 -0.00054 0.00000 0.01110 0.01108 0.75147 D28 -1.29079 0.00000 0.00000 0.02668 0.02670 -1.26409 D29 1.21413 -0.00189 0.00000 -0.01732 -0.01766 1.19647 D30 -1.77322 -0.00122 0.00000 -0.00834 -0.00853 -1.78174 D31 2.94338 0.00022 0.00000 0.01259 0.01248 2.95586 D32 -0.04397 0.00089 0.00000 0.02156 0.02162 -0.02235 D33 -0.60606 0.00033 0.00000 0.00288 0.00279 -0.60327 D34 2.68977 0.00100 0.00000 0.01185 0.01193 2.70170 D35 -1.17384 0.00015 0.00000 0.05366 0.05353 -1.12031 D36 1.09041 -0.00079 0.00000 0.02918 0.02913 1.11954 D37 -3.08907 -0.00083 0.00000 0.03745 0.03742 -3.05165 D38 3.01561 -0.00068 0.00000 0.03234 0.03213 3.04775 D39 -1.00332 -0.00162 0.00000 0.00786 0.00773 -0.99559 D40 1.10039 -0.00166 0.00000 0.01613 0.01602 1.11641 D41 0.93654 0.00073 0.00000 0.05191 0.05179 0.98832 D42 -3.08240 -0.00021 0.00000 0.02744 0.02739 -3.05501 D43 -0.97869 -0.00025 0.00000 0.03570 0.03568 -0.94301 D44 2.67895 0.00046 0.00000 0.01504 0.01492 2.69388 D45 -1.58222 -0.00030 0.00000 0.00402 0.00394 -1.57828 D46 0.53136 0.00002 0.00000 0.00108 0.00107 0.53242 D47 0.95415 0.00120 0.00000 0.02199 0.02217 0.97632 D48 2.97616 0.00044 0.00000 0.01097 0.01118 2.98734 D49 -1.19345 0.00077 0.00000 0.00803 0.00831 -1.18514 D50 -0.85963 0.00098 0.00000 0.01416 0.01407 -0.84556 D51 1.16238 0.00022 0.00000 0.00314 0.00309 1.16547 D52 -3.00722 0.00054 0.00000 0.00019 0.00021 -3.00701 D53 0.15600 0.00006 0.00000 -0.05682 -0.05729 0.09872 D54 -1.65857 -0.00101 0.00000 -0.05903 -0.05891 -1.71748 D55 1.93923 -0.00072 0.00000 -0.02459 -0.02479 1.91444 D56 1.87816 0.00117 0.00000 -0.02229 -0.02264 1.85552 D57 0.06359 0.00011 0.00000 -0.02450 -0.02426 0.03933 D58 -2.62180 0.00039 0.00000 0.00995 0.00986 -2.61194 D59 -1.74611 0.00062 0.00000 -0.04771 -0.04796 -1.79408 D60 2.72250 -0.00045 0.00000 -0.04992 -0.04959 2.67291 D61 0.03711 -0.00016 0.00000 -0.01547 -0.01547 0.02164 D62 -1.94507 -0.00150 0.00000 -0.02416 -0.02361 -1.96868 D63 1.22565 -0.00158 0.00000 -0.03744 -0.03701 1.18863 D64 2.70253 0.00003 0.00000 -0.03131 -0.03119 2.67134 D65 -0.40994 -0.00005 0.00000 -0.04459 -0.04459 -0.45453 D66 0.01189 0.00000 0.00000 -0.01382 -0.01392 -0.00203 D67 -3.10058 -0.00008 0.00000 -0.02710 -0.02732 -3.12790 D68 1.83976 0.00100 0.00000 0.05727 0.05701 1.89677 D69 -1.32405 0.00090 0.00000 0.07195 0.07163 -1.25243 D70 -0.07461 0.00018 0.00000 0.03991 0.04002 -0.03458 D71 3.04476 0.00008 0.00000 0.05459 0.05464 3.09941 D72 -2.80004 0.00088 0.00000 0.08155 0.08189 -2.71815 D73 0.31934 0.00079 0.00000 0.09622 0.09651 0.41584 D74 0.07235 -0.00039 0.00000 -0.00933 -0.00940 0.06295 D75 2.21875 0.00004 0.00000 0.01127 0.01124 2.22999 D76 -2.01266 -0.00076 0.00000 -0.00846 -0.00851 -2.02117 D77 -2.09086 0.00042 0.00000 -0.00764 -0.00767 -2.09852 D78 0.05555 0.00085 0.00000 0.01295 0.01297 0.06852 D79 2.10732 0.00005 0.00000 -0.00677 -0.00677 2.10055 D80 2.16249 -0.00010 0.00000 -0.00736 -0.00738 2.15511 D81 -1.97429 0.00033 0.00000 0.01324 0.01326 -1.96104 D82 0.07747 -0.00047 0.00000 -0.00648 -0.00648 0.07099 D83 -0.05872 0.00019 0.00000 0.03891 0.03904 -0.01967 D84 3.05992 0.00024 0.00000 0.04933 0.04958 3.10950 D85 0.08207 -0.00039 0.00000 -0.04892 -0.04891 0.03316 D86 -3.04198 -0.00030 0.00000 -0.06046 -0.06044 -3.10242 Item Value Threshold Converged? Maximum Force 0.015001 0.000450 NO RMS Force 0.002036 0.000300 NO Maximum Displacement 0.182426 0.001800 NO RMS Displacement 0.036170 0.001200 NO Predicted change in Energy=-1.661837D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.347297 -0.669821 -0.666395 2 6 0 -1.431438 -1.363676 0.125410 3 6 0 -1.362953 1.346813 0.173705 4 6 0 -2.322470 0.725897 -0.632177 5 1 0 -2.965520 -1.197734 -1.406453 6 1 0 -2.931774 1.312527 -1.334463 7 6 0 0.279862 -0.718823 -1.046807 8 1 0 -0.048532 -1.409293 -1.827426 9 6 0 0.251305 0.688064 -1.106239 10 1 0 -0.137011 1.288860 -1.931951 11 1 0 -1.189560 2.433052 0.100317 12 1 0 -1.296322 -2.449515 -0.004375 13 6 0 -0.956974 0.717168 1.459892 14 1 0 0.082778 1.042817 1.736536 15 1 0 -1.637039 1.120481 2.261139 16 6 0 -1.041226 -0.803168 1.447878 17 1 0 -0.066512 -1.247238 1.787217 18 1 0 -1.818211 -1.134071 2.192810 19 6 0 1.411465 -1.090517 -0.152868 20 6 0 1.382450 1.185051 -0.274677 21 8 0 2.042825 0.083887 0.306003 22 8 0 1.891146 -2.143725 0.234644 23 8 0 1.836344 2.286761 -0.011040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395416 0.000000 3 C 2.396146 2.711784 0.000000 4 C 1.396358 2.394617 1.398447 0.000000 5 H 1.099354 2.174293 3.397035 2.171031 0.000000 6 H 2.172011 3.397690 2.176453 1.099360 2.511520 7 C 2.655010 2.172205 2.907807 3.005206 3.300183 8 H 2.679390 2.393340 3.650801 3.340427 2.954792 9 C 2.964801 2.925443 2.162876 2.617343 3.740899 10 H 3.213009 3.597808 2.437228 2.604337 3.802600 11 H 3.399415 3.804507 1.102436 2.175869 4.313583 12 H 2.170283 1.101883 3.801086 3.395638 2.513762 13 C 2.894448 2.517115 1.488472 2.498281 3.989617 14 H 3.822626 3.267994 2.150579 3.390643 4.918391 15 H 3.504297 3.282475 2.117482 2.999464 4.537644 16 C 2.488725 1.488408 2.519810 2.882058 3.464938 17 H 3.399353 2.153644 3.318626 3.851763 4.313493 18 H 2.944573 2.115763 3.230918 3.419694 3.778236 19 C 3.816934 2.869521 3.707374 4.179877 4.554226 20 C 4.183898 3.817596 2.786476 3.750342 5.085610 21 O 4.559254 3.768097 3.634805 4.510893 5.445969 22 O 4.576970 3.414670 4.772497 5.171138 5.212993 23 O 5.164660 4.901296 3.339630 4.485291 6.094816 6 7 8 9 10 6 H 0.000000 7 C 3.811002 0.000000 8 H 3.995547 1.092683 0.000000 9 C 3.251773 1.408431 2.238061 0.000000 10 H 2.858016 2.233395 2.701626 1.092495 0.000000 11 H 2.519817 3.661886 4.447667 2.564537 2.558740 12 H 4.312400 2.562482 2.441834 3.667922 4.362911 13 C 3.473141 3.142511 4.019149 2.836515 3.536068 14 H 4.311763 3.299881 4.328038 2.869778 3.683293 15 H 3.826431 4.242647 5.063543 3.884851 4.456506 16 C 3.973885 2.824153 3.475694 3.227681 4.076449 17 H 4.950456 2.903599 3.618318 3.495496 4.502108 18 H 4.434807 3.881940 4.401114 4.299628 5.070570 19 C 5.102403 1.489231 2.244405 2.327711 3.350276 20 C 4.444314 2.331656 3.345050 1.489289 2.250799 21 O 5.380271 2.362726 3.339892 2.359873 3.348444 22 O 6.137453 2.503737 2.924700 3.536393 4.537642 23 O 5.043365 3.539630 4.529109 2.503526 2.929136 11 12 13 14 15 11 H 0.000000 12 H 4.884855 0.000000 13 C 2.201545 3.505298 0.000000 14 H 2.495758 4.138728 1.124128 0.000000 15 H 2.567534 4.241876 1.125676 1.799725 0.000000 16 C 3.508709 2.210107 1.522716 2.180452 2.171822 17 H 4.201357 2.483486 2.181503 2.295476 2.880495 18 H 4.183072 2.613500 2.169327 2.925882 2.262851 19 C 4.386909 3.033321 3.387953 3.144261 4.473178 20 C 2.883290 4.523157 2.949670 2.398824 3.943583 21 O 4.001149 4.202899 3.275867 2.609168 4.294006 22 O 5.518666 3.211010 4.218736 3.959789 5.216303 23 O 3.031484 5.678551 3.525605 2.770634 4.311310 16 17 18 19 20 16 C 0.000000 17 H 1.123573 0.000000 18 H 1.126111 1.801600 0.000000 19 C 2.942899 2.443953 3.991856 0.000000 20 C 3.576928 3.502417 4.659512 2.279010 0.000000 21 O 3.406188 2.900895 4.466661 1.410107 1.409200 22 O 3.444973 2.654543 4.314296 1.220453 3.405720 23 O 4.467271 4.398151 5.469444 3.406852 1.220364 21 22 23 21 O 0.000000 22 O 2.233910 0.000000 23 O 2.235129 4.437631 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.351385 0.522676 -0.719462 2 6 0 1.471812 1.312153 0.022337 3 6 0 1.264767 -1.382493 0.245476 4 6 0 2.255191 -0.864811 -0.595190 5 1 0 2.996172 0.969342 -1.489733 6 1 0 2.834049 -1.525995 -1.255759 7 6 0 -0.269637 0.680875 -1.112264 8 1 0 0.094035 1.301701 -1.934624 9 6 0 -0.313041 -0.726529 -1.080521 10 1 0 0.044456 -1.398551 -1.864183 11 1 0 1.036084 -2.460943 0.241796 12 1 0 1.392473 2.392785 -0.177880 13 6 0 0.890874 -0.651001 1.486715 14 1 0 -0.164312 -0.904598 1.779863 15 1 0 1.549017 -1.035747 2.314945 16 6 0 1.052778 0.859086 1.376773 17 1 0 0.101880 1.373332 1.682977 18 1 0 1.845294 1.197468 2.101715 19 6 0 -1.381200 1.166904 -0.248544 20 6 0 -1.468543 -1.110287 -0.222892 21 8 0 -2.072029 0.058411 0.282869 22 8 0 -1.806583 2.266086 0.068245 23 8 0 -1.978322 -2.168027 0.109675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219875 0.8800072 0.6744655 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5619865131 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) = -0.501039907948E-01 A.U. after 15 cycles Convg = 0.5261D-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 -0.000114076 0.000599449 0.000327073 2 6 -0.000120587 0.000795161 -0.001037575 3 6 -0.003129557 -0.001009002 -0.003075691 4 6 0.001723473 0.000510045 0.002088257 5 1 0.000138840 0.000005990 -0.000108027 6 1 0.000389503 0.000008925 -0.000194953 7 6 -0.000655553 -0.002761297 0.000743354 8 1 0.000236246 0.000629987 -0.000762676 9 6 0.000214020 0.002642766 0.001239833 10 1 0.000422619 0.000059229 -0.000186828 11 1 0.000158773 -0.000050379 -0.000685817 12 1 0.000234767 -0.000061101 0.000500900 13 6 0.000506218 -0.000746362 0.000524188 14 1 0.000054674 -0.000134725 0.000514747 15 1 -0.000215748 -0.000213224 0.000210911 16 6 0.000291442 0.000488648 0.000794411 17 1 0.000219021 0.000152563 -0.000048083 18 1 0.000058380 -0.000198248 0.000257998 19 6 0.000142475 -0.000058230 -0.000746127 20 6 -0.000298692 -0.000528937 -0.000871551 21 8 0.000043370 -0.000186469 -0.000297873 22 8 -0.000161319 -0.000032379 0.000426027 23 8 -0.000138289 0.000087589 0.000387502 ------------------------------------------------------------------- Cartesian Forces: Max 0.003129557 RMS 0.000887829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002852816 RMS 0.000366369 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 10 16 19 20 21 27 28 34 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 --- -0.08845 0.00101 0.00238 0.00579 0.00778 Eigenvalues --- 0.01175 0.01195 0.01470 0.01843 0.02099 Eigenvalues --- 0.02290 0.02392 0.02737 0.03015 0.03124 Eigenvalues --- 0.03332 0.03517 0.03548 0.03681 0.03817 Eigenvalues --- 0.03895 0.04231 0.04395 0.04916 0.05519 Eigenvalues --- 0.06165 0.06369 0.06659 0.06751 0.08045 Eigenvalues --- 0.09290 0.10559 0.11085 0.11203 0.12141 Eigenvalues --- 0.13094 0.13683 0.15487 0.16559 0.22081 Eigenvalues --- 0.24935 0.26007 0.30803 0.32739 0.32974 Eigenvalues --- 0.33920 0.36201 0.39274 0.39670 0.39685 Eigenvalues --- 0.39756 0.40404 0.40591 0.40839 0.40861 Eigenvalues --- 0.43648 0.45142 0.48329 0.49669 0.54511 Eigenvalues --- 0.85942 0.96558 0.97491 Eigenvectors required to have negative eigenvalues: R4 R8 D58 R13 D64 1 0.60319 0.57472 -0.14017 -0.13188 0.12318 D6 D60 D34 D3 D46 1 -0.11784 0.11695 0.11600 -0.10751 -0.10658 RFO step: Lambda0=1.736158630D-06 Lambda=-1.00656989D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07760076 RMS(Int)= 0.00246880 Iteration 2 RMS(Cart)= 0.00317204 RMS(Int)= 0.00072921 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00072920 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63695 -0.00015 0.00000 -0.00837 -0.00826 2.62869 R2 2.63873 -0.00042 0.00000 0.00195 0.00236 2.64110 R3 2.07748 -0.00001 0.00000 0.00062 0.00062 2.07810 R4 4.10487 -0.00034 0.00000 0.00345 0.00342 4.10830 R5 2.08226 0.00003 0.00000 0.00087 0.00087 2.08313 R6 2.81268 0.00058 0.00000 0.01589 0.01590 2.82858 R7 2.64268 -0.00285 0.00000 -0.02045 -0.02017 2.62252 R8 4.08724 -0.00017 0.00000 0.01847 0.01823 4.10548 R9 2.08330 0.00002 0.00000 -0.00066 -0.00066 2.08264 R10 2.81280 0.00172 0.00000 0.01426 0.01428 2.82708 R11 2.07749 -0.00009 0.00000 0.00053 0.00053 2.07802 R12 2.06487 0.00008 0.00000 -0.00011 -0.00011 2.06476 R13 2.66155 0.00141 0.00000 0.01443 0.01383 2.67538 R14 2.81424 -0.00043 0.00000 -0.00777 -0.00772 2.80652 R15 2.06452 0.00002 0.00000 0.00039 0.00039 2.06491 R16 2.81435 -0.00077 0.00000 -0.00783 -0.00797 2.80638 R17 2.12429 0.00014 0.00000 0.00039 0.00039 2.12468 R18 2.12722 0.00020 0.00000 0.00079 0.00079 2.12800 R19 2.87752 -0.00071 0.00000 -0.00113 -0.00110 2.87641 R20 2.12325 0.00012 0.00000 0.00080 0.00080 2.12404 R21 2.12804 0.00019 0.00000 0.00035 0.00035 2.12839 R22 2.66472 -0.00002 0.00000 -0.00201 -0.00182 2.66290 R23 2.30632 0.00010 0.00000 0.00071 0.00071 2.30704 R24 2.66300 0.00028 0.00000 0.00120 0.00127 2.66427 R25 2.30615 0.00011 0.00000 0.00117 0.00117 2.30733 A1 2.06171 0.00007 0.00000 0.00425 0.00370 2.06541 A2 2.10865 -0.00007 0.00000 -0.00335 -0.00325 2.10540 A3 2.10189 -0.00001 0.00000 -0.00480 -0.00478 2.09711 A4 1.63409 -0.00025 0.00000 -0.02561 -0.02637 1.60772 A5 2.09861 0.00032 0.00000 0.00851 0.00857 2.10718 A6 2.08173 -0.00006 0.00000 0.00727 0.00750 2.08923 A7 1.70356 -0.00025 0.00000 0.00026 0.00153 1.70509 A8 1.73265 0.00058 0.00000 0.01990 0.01925 1.75190 A9 2.03041 -0.00028 0.00000 -0.01310 -0.01325 2.01716 A10 1.60664 0.00014 0.00000 0.01502 0.01435 1.62099 A11 2.10254 -0.00007 0.00000 0.00200 0.00205 2.10458 A12 2.09125 0.00001 0.00000 0.00120 0.00145 2.09270 A13 1.71461 -0.00036 0.00000 -0.00771 -0.00651 1.70810 A14 1.75072 0.00010 0.00000 -0.02108 -0.02198 1.72874 A15 2.01687 0.00010 0.00000 0.00211 0.00184 2.01871 A16 2.06022 0.00037 0.00000 0.00334 0.00303 2.06326 A17 2.10349 -0.00008 0.00000 -0.00556 -0.00559 2.09790 A18 2.10770 -0.00031 0.00000 -0.00057 -0.00049 2.10722 A19 1.53195 0.00052 0.00000 0.03947 0.04105 1.57300 A20 1.87899 -0.00027 0.00000 -0.00457 -0.00784 1.87115 A21 1.77277 -0.00008 0.00000 -0.04274 -0.04124 1.73153 A22 2.20802 -0.00034 0.00000 -0.02531 -0.02530 2.18272 A23 2.09380 0.00013 0.00000 0.02299 0.02328 2.11708 A24 1.86508 0.00010 0.00000 0.00383 0.00379 1.86887 A25 1.86962 -0.00022 0.00000 0.01042 0.00711 1.87673 A26 1.58529 -0.00004 0.00000 -0.01208 -0.01074 1.57455 A27 1.70601 0.00046 0.00000 0.04588 0.04740 1.75341 A28 2.19991 -0.00001 0.00000 -0.00892 -0.00879 2.19112 A29 1.86960 -0.00019 0.00000 -0.00531 -0.00571 1.86390 A30 2.10419 0.00012 0.00000 -0.00512 -0.00554 2.09865 A31 1.92025 0.00029 0.00000 0.00685 0.00706 1.92731 A32 1.87415 0.00011 0.00000 0.00464 0.00473 1.87888 A33 1.98280 0.00005 0.00000 0.00224 0.00174 1.98454 A34 1.85442 -0.00004 0.00000 -0.00389 -0.00400 1.85042 A35 1.92022 -0.00023 0.00000 -0.01051 -0.01087 1.90935 A36 1.90701 -0.00019 0.00000 0.00060 0.00125 1.90826 A37 1.97960 -0.00045 0.00000 -0.00281 -0.00335 1.97624 A38 1.92511 0.00022 0.00000 0.00321 0.00336 1.92846 A39 1.87152 0.00014 0.00000 -0.00524 -0.00505 1.86647 A40 1.92222 0.00014 0.00000 -0.00499 -0.00528 1.91694 A41 1.90323 0.00005 0.00000 0.00879 0.00941 1.91264 A42 1.85734 -0.00009 0.00000 0.00147 0.00139 1.85873 A43 1.90465 -0.00027 0.00000 -0.00246 -0.00315 1.90150 A44 2.35270 0.00025 0.00000 0.00358 0.00371 2.35640 A45 2.02575 0.00002 0.00000 -0.00071 -0.00061 2.02514 A46 1.90206 -0.00003 0.00000 0.00310 0.00211 1.90418 A47 2.35234 0.00012 0.00000 0.00404 0.00430 2.35664 A48 2.02876 -0.00008 0.00000 -0.00693 -0.00671 2.02205 A49 1.88272 0.00039 0.00000 0.00353 0.00268 1.88539 D1 -1.18973 -0.00029 0.00000 -0.01510 -0.01376 -1.20349 D2 -2.95218 0.00009 0.00000 -0.00140 -0.00089 -2.95307 D3 0.60353 0.00023 0.00000 -0.00566 -0.00561 0.59792 D4 1.79423 -0.00041 0.00000 -0.04347 -0.04263 1.75159 D5 0.03178 -0.00003 0.00000 -0.02976 -0.02977 0.00201 D6 -2.69570 0.00011 0.00000 -0.03402 -0.03449 -2.73018 D7 0.02188 -0.00009 0.00000 -0.02255 -0.02262 -0.00074 D8 3.00051 -0.00018 0.00000 -0.04182 -0.04234 2.95817 D9 -2.96271 0.00004 0.00000 0.00557 0.00597 -2.95674 D10 0.01591 -0.00006 0.00000 -0.01371 -0.01374 0.00217 D11 -1.27996 0.00014 0.00000 0.12460 0.12409 -1.15587 D12 0.95005 -0.00008 0.00000 0.11137 0.11095 1.06099 D13 2.90620 -0.00010 0.00000 0.09578 0.09565 3.00186 D14 0.83488 0.00038 0.00000 0.12835 0.12808 0.96297 D15 3.06489 0.00016 0.00000 0.11513 0.11494 -3.10336 D16 -1.26214 0.00014 0.00000 0.09953 0.09965 -1.16249 D17 2.90096 0.00016 0.00000 0.11955 0.11937 3.02033 D18 -1.15223 -0.00006 0.00000 0.10633 0.10623 -1.04599 D19 0.80393 -0.00008 0.00000 0.09074 0.09094 0.89487 D20 -0.62298 0.00022 0.00000 0.04563 0.04537 -0.57762 D21 -2.78846 0.00019 0.00000 0.05180 0.05219 -2.73626 D22 1.47918 0.00010 0.00000 0.05131 0.05162 1.53080 D23 1.11357 0.00026 0.00000 0.02928 0.02782 1.14138 D24 -1.05190 0.00023 0.00000 0.03545 0.03464 -1.01726 D25 -3.06745 0.00014 0.00000 0.03496 0.03407 -3.03338 D26 2.91694 0.00021 0.00000 0.03674 0.03610 2.95304 D27 0.75147 0.00018 0.00000 0.04291 0.04293 0.79440 D28 -1.26409 0.00009 0.00000 0.04242 0.04236 -1.22173 D29 1.19647 0.00027 0.00000 0.00006 -0.00145 1.19502 D30 -1.78174 0.00034 0.00000 0.01987 0.01887 -1.76287 D31 2.95586 -0.00008 0.00000 0.00044 -0.00001 2.95584 D32 -0.02235 -0.00001 0.00000 0.02025 0.02030 -0.00205 D33 -0.60327 0.00007 0.00000 0.01545 0.01535 -0.58792 D34 2.70170 0.00014 0.00000 0.03526 0.03567 2.73737 D35 -1.12031 0.00021 0.00000 0.11113 0.11146 -1.00885 D36 1.11954 0.00013 0.00000 0.09935 0.09946 1.21900 D37 -3.05165 0.00030 0.00000 0.09667 0.09681 -2.95483 D38 3.04775 0.00031 0.00000 0.10723 0.10751 -3.12793 D39 -0.99559 0.00022 0.00000 0.09545 0.09551 -0.90008 D40 1.11641 0.00039 0.00000 0.09277 0.09286 1.20927 D41 0.98832 0.00028 0.00000 0.11269 0.11282 1.10114 D42 -3.05501 0.00019 0.00000 0.10092 0.10083 -2.95419 D43 -0.94301 0.00036 0.00000 0.09823 0.09817 -0.84484 D44 2.69388 0.00004 0.00000 0.01525 0.01485 2.70873 D45 -1.57828 0.00020 0.00000 0.01675 0.01643 -1.56185 D46 0.53242 0.00007 0.00000 0.02215 0.02243 0.55485 D47 0.97632 -0.00019 0.00000 0.00994 0.01084 0.98716 D48 2.98734 -0.00002 0.00000 0.01143 0.01242 2.99976 D49 -1.18514 -0.00016 0.00000 0.01683 0.01842 -1.16672 D50 -0.84556 0.00014 0.00000 0.02955 0.02954 -0.81602 D51 1.16547 0.00031 0.00000 0.03104 0.03112 1.19659 D52 -3.00701 0.00018 0.00000 0.03644 0.03712 -2.96989 D53 0.09872 -0.00050 0.00000 -0.12999 -0.12993 -0.03122 D54 -1.71748 -0.00026 0.00000 -0.11804 -0.11710 -1.83458 D55 1.91444 -0.00014 0.00000 -0.07666 -0.07619 1.83825 D56 1.85552 -0.00018 0.00000 -0.09303 -0.09395 1.76158 D57 0.03933 0.00006 0.00000 -0.08108 -0.08112 -0.04179 D58 -2.61194 0.00018 0.00000 -0.03970 -0.04020 -2.65214 D59 -1.79408 -0.00034 0.00000 -0.08131 -0.08178 -1.87586 D60 2.67291 -0.00010 0.00000 -0.06936 -0.06895 2.60396 D61 0.02164 0.00002 0.00000 -0.02798 -0.02803 -0.00639 D62 -1.96868 0.00025 0.00000 0.00470 0.00695 -1.96174 D63 1.18863 0.00011 0.00000 -0.03044 -0.02866 1.15997 D64 2.67134 -0.00035 0.00000 -0.02223 -0.02205 2.64929 D65 -0.45453 -0.00049 0.00000 -0.05737 -0.05766 -0.51219 D66 -0.00203 -0.00005 0.00000 -0.01670 -0.01704 -0.01906 D67 -3.12790 -0.00019 0.00000 -0.05184 -0.05264 3.10265 D68 1.89677 -0.00009 0.00000 0.09141 0.08899 1.98576 D69 -1.25243 0.00005 0.00000 0.12822 0.12626 -1.12616 D70 -0.03458 0.00002 0.00000 0.06409 0.06444 0.02986 D71 3.09941 0.00016 0.00000 0.10091 0.10172 -3.08206 D72 -2.71815 0.00017 0.00000 0.10402 0.10384 -2.61431 D73 0.41584 0.00031 0.00000 0.14084 0.14112 0.55696 D74 0.06295 -0.00005 0.00000 -0.04822 -0.04818 0.01477 D75 2.22999 0.00003 0.00000 -0.04992 -0.05027 2.17972 D76 -2.02117 0.00003 0.00000 -0.04588 -0.04614 -2.06731 D77 -2.09852 -0.00029 0.00000 -0.05076 -0.05034 -2.14887 D78 0.06852 -0.00022 0.00000 -0.05246 -0.05244 0.01608 D79 2.10055 -0.00021 0.00000 -0.04842 -0.04830 2.05224 D80 2.15511 -0.00001 0.00000 -0.04043 -0.04011 2.11500 D81 -1.96104 0.00007 0.00000 -0.04213 -0.04221 -2.00324 D82 0.07099 0.00007 0.00000 -0.03808 -0.03807 0.03292 D83 -0.01967 0.00006 0.00000 0.05685 0.05747 0.03780 D84 3.10950 0.00017 0.00000 0.08466 0.08553 -3.08815 D85 0.03316 -0.00003 0.00000 -0.07407 -0.07504 -0.04189 D86 -3.10242 -0.00015 0.00000 -0.10325 -0.10436 3.07640 Item Value Threshold Converged? Maximum Force 0.002853 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.400958 0.001800 NO RMS Displacement 0.077773 0.001200 NO Predicted change in Energy=-7.198108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328585 -0.702318 -0.642348 2 6 0 -1.397571 -1.352629 0.160962 3 6 0 -1.413796 1.361331 0.143641 4 6 0 -2.336067 0.695242 -0.651132 5 1 0 -2.919037 -1.262567 -1.381798 6 1 0 -2.933751 1.240536 -1.395870 7 6 0 0.256570 -0.703054 -1.091324 8 1 0 -0.121020 -1.316825 -1.912628 9 6 0 0.266086 0.712527 -1.071645 10 1 0 -0.066753 1.361337 -1.885440 11 1 0 -1.264823 2.448269 0.038944 12 1 0 -1.234940 -2.438983 0.068512 13 6 0 -0.996735 0.773510 1.454604 14 1 0 0.021726 1.149504 1.746988 15 1 0 -1.706516 1.155089 2.241173 16 6 0 -0.997544 -0.748535 1.470739 17 1 0 0.012576 -1.127086 1.786522 18 1 0 -1.732354 -1.117568 2.240422 19 6 0 1.388671 -1.158640 -0.244892 20 6 0 1.400188 1.121974 -0.204690 21 8 0 2.074164 -0.030554 0.248274 22 8 0 1.818632 -2.244567 0.110527 23 8 0 1.836211 2.187802 0.201138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391043 0.000000 3 C 2.390243 2.714063 0.000000 4 C 1.397608 2.394588 1.387776 0.000000 5 H 1.099681 2.168659 3.387853 2.169503 0.000000 6 H 2.169954 3.392356 2.166783 1.099639 2.503186 7 C 2.623853 2.174017 2.928641 2.978383 3.237578 8 H 2.620034 2.435291 3.615526 3.247494 2.848442 9 C 2.986369 2.924371 2.172526 2.635968 3.760612 10 H 3.304517 3.650267 2.435506 2.667767 3.908203 11 H 3.394399 3.805173 1.102084 2.167226 4.304095 12 H 2.171955 1.102343 3.805262 3.399079 2.514665 13 C 2.889481 2.520842 1.496027 2.496810 3.985728 14 H 3.829116 3.284897 2.162479 3.393600 4.924984 15 H 3.485918 3.272824 2.127878 2.995534 4.521193 16 C 2.497788 1.496819 2.527051 2.894560 3.477547 17 H 3.400128 2.163753 3.305422 3.844368 4.318676 18 H 2.972926 2.119313 3.262347 3.465810 3.814409 19 C 3.766191 2.822321 3.788803 4.180381 4.456423 20 C 4.174127 3.752974 2.845545 3.786953 5.072211 21 O 4.541880 3.715972 3.756881 4.559150 5.395095 22 O 4.488292 3.337972 4.842745 5.146273 5.063286 23 O 5.139045 4.795165 3.353938 4.512427 6.084662 6 7 8 9 10 6 H 0.000000 7 C 3.748124 0.000000 8 H 3.836482 1.092626 0.000000 9 C 3.259275 1.415750 2.230555 0.000000 10 H 2.911005 2.235367 2.678850 1.092702 0.000000 11 H 2.510504 3.677360 4.392363 2.567078 2.513970 12 H 4.309204 2.565789 2.534753 3.672200 4.430014 13 C 3.477836 3.198869 4.058896 2.824955 3.516575 14 H 4.315169 3.397519 4.415421 2.862753 3.639675 15 H 3.839465 4.290913 5.087065 3.880952 4.445256 16 C 3.990332 2.852900 3.540964 3.192990 4.072084 17 H 4.941062 2.919132 3.706421 3.408455 4.436423 18 H 4.497403 3.902329 4.459140 4.279346 5.093323 19 C 5.075838 1.485146 2.255113 2.333449 3.340650 20 C 4.496220 2.329100 3.343482 1.485074 2.243688 21 O 5.422001 2.355935 3.338088 2.358708 3.327706 22 O 6.082789 2.502149 2.952306 3.542928 4.532230 23 O 5.118621 3.538753 4.536648 2.502340 2.942469 11 12 13 14 15 11 H 0.000000 12 H 4.887433 0.000000 13 C 2.209250 3.506866 0.000000 14 H 2.501883 4.156167 1.124332 0.000000 15 H 2.591761 4.226132 1.126091 1.797518 0.000000 16 C 3.512981 2.209120 1.522131 2.172044 2.172555 17 H 4.179587 2.495782 2.177417 2.276951 2.893149 18 H 4.216668 2.590512 2.175965 2.908588 2.272804 19 C 4.486802 2.936126 3.508797 3.341205 4.595002 20 C 2.986754 4.438350 2.935971 2.389552 3.954106 21 O 4.163799 4.096708 3.395906 2.801996 4.435193 22 O 5.615651 3.060043 4.340695 4.174517 5.340785 23 O 3.116178 5.554881 3.405434 2.600014 4.216533 16 17 18 19 20 16 C 0.000000 17 H 1.123994 0.000000 18 H 1.126296 1.803024 0.000000 19 C 2.967423 2.453829 3.989897 0.000000 20 C 3.472029 3.308876 4.561462 2.280997 0.000000 21 O 3.383092 2.796200 4.431685 1.409146 1.409873 22 O 3.466863 2.705469 4.291397 1.220831 3.407060 23 O 4.273655 4.102142 5.274354 3.405570 1.220984 21 22 23 21 O 0.000000 22 O 2.232963 0.000000 23 O 2.231580 4.433330 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283806 0.752385 -0.643260 2 6 0 1.339378 1.367990 0.171655 3 6 0 1.406211 -1.344212 0.096586 4 6 0 2.317348 -0.644289 -0.681784 5 1 0 2.865054 1.339161 -1.369306 6 1 0 2.926441 -1.162366 -1.436640 7 6 0 -0.300095 0.714629 -1.097832 8 1 0 0.067479 1.352694 -1.905045 9 6 0 -0.283264 -0.700982 -1.108321 10 1 0 0.063085 -1.325984 -1.935008 11 1 0 1.277712 -2.431252 -0.031560 12 1 0 1.156697 2.452857 0.101998 13 6 0 0.975891 -0.792344 1.418843 14 1 0 -0.035915 -1.193361 1.700902 15 1 0 1.691231 -1.177350 2.198676 16 6 0 0.948304 0.728762 1.467385 17 1 0 -0.069267 1.081644 1.788922 18 1 0 1.674711 1.094893 2.246373 19 6 0 -1.442024 1.130928 -0.244397 20 6 0 -1.411108 -1.149844 -0.252789 21 8 0 -2.107268 -0.019971 0.223122 22 8 0 -1.892793 2.200845 0.133113 23 8 0 -1.827927 -2.232009 0.129288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2184042 0.8826162 0.6771745 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5754946620 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) = -0.498823823193E-01 A.U. after 16 cycles Convg = 0.3387D-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 -0.001120246 0.000010941 -0.002135339 2 6 0.002717322 0.000399558 0.006100335 3 6 0.005384401 0.000834293 0.008222037 4 6 -0.002860879 -0.002311787 -0.003458116 5 1 -0.000618801 -0.000118670 0.000275347 6 1 -0.000671478 0.000039314 0.000214404 7 6 -0.001776013 0.006249743 -0.001471004 8 1 0.000484507 -0.000949533 0.000782082 9 6 0.000350495 -0.005990800 -0.002423940 10 1 -0.001179326 0.000213583 0.000751775 11 1 0.000405647 0.000033431 0.000074009 12 1 0.000124874 0.000209155 -0.000253409 13 6 -0.000702644 0.000739066 -0.001996147 14 1 -0.000434868 0.001042160 -0.000335879 15 1 -0.000378674 -0.000160552 -0.000834918 16 6 -0.002052902 -0.001011921 -0.005342331 17 1 -0.000341126 -0.000434647 -0.000766781 18 1 0.000427702 0.000558436 -0.000051721 19 6 0.000123601 -0.000590279 0.001165761 20 6 0.001127619 0.001080831 0.002411497 21 8 -0.000213001 -0.000021879 0.001732466 22 8 0.000410457 0.000174381 -0.001064171 23 8 0.000793331 0.000005179 -0.001595955 ------------------------------------------------------------------- Cartesian Forces: Max 0.008222037 RMS 0.002168990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005187184 RMS 0.000906861 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 15 21 22 24 27 33 34 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 --- -0.08826 0.00136 0.00282 0.00734 0.00784 Eigenvalues --- 0.01183 0.01252 0.01465 0.01840 0.02116 Eigenvalues --- 0.02346 0.02377 0.02701 0.03027 0.03134 Eigenvalues --- 0.03248 0.03502 0.03526 0.03692 0.03825 Eigenvalues --- 0.03886 0.04265 0.04395 0.04904 0.05548 Eigenvalues --- 0.06045 0.06398 0.06648 0.06748 0.08152 Eigenvalues --- 0.09335 0.10540 0.11027 0.11177 0.12134 Eigenvalues --- 0.13064 0.13653 0.15471 0.16578 0.22240 Eigenvalues --- 0.25019 0.26016 0.30831 0.33003 0.33461 Eigenvalues --- 0.34029 0.36566 0.39294 0.39671 0.39718 Eigenvalues --- 0.39765 0.40408 0.40602 0.40840 0.40915 Eigenvalues --- 0.43645 0.45085 0.48724 0.49762 0.54579 Eigenvalues --- 0.85907 0.96572 0.97492 Eigenvectors required to have negative eigenvalues: R4 R8 D58 R13 D64 1 0.59975 0.57569 -0.13884 -0.12950 0.12928 D60 D6 D34 D65 D3 1 0.11890 -0.11858 0.11484 0.10814 -0.10781 RFO step: Lambda0=1.795993693D-07 Lambda=-1.00417100D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02116731 RMS(Int)= 0.00044339 Iteration 2 RMS(Cart)= 0.00055890 RMS(Int)= 0.00007745 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00007745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62869 0.00170 0.00000 0.00666 0.00672 2.63541 R2 2.64110 -0.00063 0.00000 -0.00178 -0.00170 2.63940 R3 2.07810 0.00021 0.00000 -0.00029 -0.00029 2.07781 R4 4.10830 0.00001 0.00000 -0.00872 -0.00873 4.09956 R5 2.08313 -0.00017 0.00000 -0.00012 -0.00012 2.08300 R6 2.82858 -0.00501 0.00000 -0.01120 -0.01119 2.81738 R7 2.62252 0.00519 0.00000 0.01100 0.01102 2.63354 R8 4.10548 0.00035 0.00000 -0.00111 -0.00114 4.10434 R9 2.08264 0.00008 0.00000 0.00029 0.00029 2.08293 R10 2.82708 -0.00495 0.00000 -0.01058 -0.01059 2.81649 R11 2.07802 0.00024 0.00000 -0.00026 -0.00026 2.07776 R12 2.06476 -0.00022 0.00000 -0.00012 -0.00012 2.06464 R13 2.67538 -0.00366 0.00000 -0.00908 -0.00913 2.66625 R14 2.80652 0.00138 0.00000 0.00608 0.00608 2.81260 R15 2.06491 -0.00007 0.00000 -0.00026 -0.00026 2.06465 R16 2.80638 0.00251 0.00000 0.00555 0.00556 2.81195 R17 2.12468 -0.00013 0.00000 -0.00089 -0.00089 2.12379 R18 2.12800 -0.00040 0.00000 0.00012 0.00012 2.12812 R19 2.87641 0.00018 0.00000 0.00121 0.00120 2.87761 R20 2.12404 -0.00038 0.00000 -0.00017 -0.00017 2.12387 R21 2.12839 -0.00050 0.00000 -0.00046 -0.00046 2.12793 R22 2.66290 0.00010 0.00000 0.00070 0.00068 2.66358 R23 2.30704 -0.00032 0.00000 -0.00057 -0.00057 2.30646 R24 2.66427 -0.00023 0.00000 -0.00046 -0.00047 2.66381 R25 2.30733 -0.00024 0.00000 -0.00087 -0.00087 2.30645 A1 2.06541 -0.00089 0.00000 -0.00329 -0.00333 2.06209 A2 2.10540 0.00053 0.00000 0.00218 0.00214 2.10755 A3 2.09711 0.00039 0.00000 0.00377 0.00373 2.10084 A4 1.60772 0.00070 0.00000 0.01061 0.01058 1.61830 A5 2.10718 -0.00061 0.00000 -0.00435 -0.00433 2.10285 A6 2.08923 0.00028 0.00000 -0.00044 -0.00043 2.08879 A7 1.70509 0.00030 0.00000 -0.00224 -0.00219 1.70290 A8 1.75190 -0.00115 0.00000 -0.00886 -0.00886 1.74304 A9 2.01716 0.00036 0.00000 0.00471 0.00469 2.02185 A10 1.62099 0.00004 0.00000 -0.00161 -0.00162 1.61937 A11 2.10458 -0.00016 0.00000 -0.00237 -0.00234 2.10224 A12 2.09270 0.00006 0.00000 -0.00443 -0.00447 2.08822 A13 1.70810 0.00031 0.00000 -0.00372 -0.00372 1.70438 A14 1.72874 -0.00041 0.00000 0.01244 0.01243 1.74116 A15 2.01871 0.00013 0.00000 0.00402 0.00402 2.02272 A16 2.06326 -0.00058 0.00000 -0.00135 -0.00140 2.06185 A17 2.09790 0.00011 0.00000 0.00292 0.00291 2.10081 A18 2.10722 0.00051 0.00000 0.00051 0.00050 2.10772 A19 1.57300 -0.00051 0.00000 -0.00743 -0.00741 1.56559 A20 1.87115 0.00052 0.00000 0.00291 0.00277 1.87392 A21 1.73153 -0.00010 0.00000 0.00669 0.00680 1.73834 A22 2.18272 0.00077 0.00000 0.01722 0.01726 2.19998 A23 2.11708 -0.00062 0.00000 -0.01671 -0.01663 2.10045 A24 1.86887 -0.00012 0.00000 -0.00185 -0.00197 1.86690 A25 1.87673 0.00020 0.00000 -0.00031 -0.00042 1.87630 A26 1.57455 -0.00006 0.00000 -0.01147 -0.01141 1.56314 A27 1.75341 -0.00044 0.00000 -0.01215 -0.01201 1.74140 A28 2.19112 0.00001 0.00000 0.00883 0.00882 2.19994 A29 1.86390 0.00039 0.00000 0.00332 0.00315 1.86705 A30 2.09865 -0.00028 0.00000 0.00051 0.00034 2.09899 A31 1.92731 -0.00074 0.00000 -0.00190 -0.00189 1.92542 A32 1.87888 0.00000 0.00000 -0.00617 -0.00618 1.87270 A33 1.98454 -0.00043 0.00000 -0.00311 -0.00319 1.98135 A34 1.85042 0.00004 0.00000 0.00545 0.00544 1.85586 A35 1.90935 0.00089 0.00000 0.01016 0.01019 1.91954 A36 1.90826 0.00025 0.00000 -0.00418 -0.00421 1.90405 A37 1.97624 0.00159 0.00000 0.00452 0.00447 1.98071 A38 1.92846 -0.00100 0.00000 -0.00337 -0.00335 1.92512 A39 1.86647 -0.00021 0.00000 0.00685 0.00687 1.87334 A40 1.91694 -0.00021 0.00000 0.00257 0.00257 1.91951 A41 1.91264 -0.00054 0.00000 -0.00733 -0.00732 1.90532 A42 1.85873 0.00030 0.00000 -0.00379 -0.00379 1.85494 A43 1.90150 0.00078 0.00000 0.00236 0.00198 1.90348 A44 2.35640 -0.00059 0.00000 -0.00313 -0.00303 2.35337 A45 2.02514 -0.00018 0.00000 0.00109 0.00119 2.02633 A46 1.90418 0.00005 0.00000 -0.00012 -0.00055 1.90362 A47 2.35664 -0.00029 0.00000 -0.00291 -0.00291 2.35373 A48 2.02205 0.00024 0.00000 0.00377 0.00378 2.02583 A49 1.88539 -0.00109 0.00000 -0.00127 -0.00176 1.88364 D1 -1.20349 0.00051 0.00000 0.00566 0.00567 -1.19782 D2 -2.95307 -0.00017 0.00000 0.00244 0.00245 -2.95062 D3 0.59792 -0.00037 0.00000 0.00157 0.00158 0.59950 D4 1.75159 0.00077 0.00000 0.02214 0.02214 1.77374 D5 0.00201 0.00009 0.00000 0.01893 0.01892 0.02093 D6 -2.73018 -0.00011 0.00000 0.01806 0.01805 -2.71213 D7 -0.00074 -0.00002 0.00000 0.00014 0.00012 -0.00062 D8 2.95817 0.00022 0.00000 0.01287 0.01286 2.97103 D9 -2.95674 -0.00030 0.00000 -0.01610 -0.01611 -2.97285 D10 0.00217 -0.00005 0.00000 -0.00336 -0.00338 -0.00120 D11 -1.15587 0.00010 0.00000 -0.03667 -0.03670 -1.19257 D12 1.06099 0.00085 0.00000 -0.02040 -0.02041 1.04059 D13 3.00186 0.00083 0.00000 -0.01892 -0.01901 2.98285 D14 0.96297 -0.00036 0.00000 -0.03946 -0.03946 0.92351 D15 -3.10336 0.00039 0.00000 -0.02319 -0.02316 -3.12652 D16 -1.16249 0.00038 0.00000 -0.02170 -0.02177 -1.18426 D17 3.02033 -0.00018 0.00000 -0.03737 -0.03734 2.98299 D18 -1.04599 0.00057 0.00000 -0.02110 -0.02105 -1.06704 D19 0.89487 0.00055 0.00000 -0.01961 -0.01965 0.87522 D20 -0.57762 -0.00035 0.00000 0.00721 0.00720 -0.57042 D21 -2.73626 -0.00047 0.00000 0.00309 0.00310 -2.73316 D22 1.53080 -0.00020 0.00000 0.00549 0.00550 1.53630 D23 1.14138 -0.00015 0.00000 0.01428 0.01424 1.15562 D24 -1.01726 -0.00027 0.00000 0.01016 0.01014 -1.00712 D25 -3.03338 0.00000 0.00000 0.01256 0.01254 -3.02084 D26 2.95304 -0.00031 0.00000 0.00838 0.00835 2.96139 D27 0.79440 -0.00044 0.00000 0.00426 0.00425 0.79865 D28 -1.22173 -0.00016 0.00000 0.00665 0.00665 -1.21507 D29 1.19502 -0.00038 0.00000 -0.00047 -0.00052 1.19450 D30 -1.76287 -0.00058 0.00000 -0.01354 -0.01357 -1.77644 D31 2.95584 -0.00002 0.00000 -0.00621 -0.00625 2.94959 D32 -0.00205 -0.00022 0.00000 -0.01928 -0.01930 -0.02135 D33 -0.58792 0.00007 0.00000 -0.01324 -0.01325 -0.60117 D34 2.73737 -0.00013 0.00000 -0.02631 -0.02629 2.71108 D35 -1.00885 -0.00029 0.00000 -0.02165 -0.02166 -1.03051 D36 1.21900 -0.00025 0.00000 -0.01682 -0.01681 1.20220 D37 -2.95483 -0.00060 0.00000 -0.02019 -0.02006 -2.97490 D38 -3.12793 -0.00017 0.00000 -0.01840 -0.01844 3.13681 D39 -0.90008 -0.00014 0.00000 -0.01356 -0.01359 -0.91367 D40 1.20927 -0.00048 0.00000 -0.01693 -0.01685 1.19243 D41 1.10114 -0.00028 0.00000 -0.02462 -0.02467 1.07648 D42 -2.95419 -0.00025 0.00000 -0.01979 -0.01981 -2.97400 D43 -0.84484 -0.00059 0.00000 -0.02316 -0.02307 -0.86791 D44 2.70873 0.00037 0.00000 0.03288 0.03284 2.74157 D45 -1.56185 0.00003 0.00000 0.03490 0.03486 -1.52699 D46 0.55485 0.00008 0.00000 0.02326 0.02323 0.57809 D47 0.98716 0.00056 0.00000 0.02835 0.02839 1.01554 D48 2.99976 0.00023 0.00000 0.03036 0.03040 3.03017 D49 -1.16672 0.00027 0.00000 0.01872 0.01878 -1.14794 D50 -0.81602 0.00039 0.00000 0.02488 0.02485 -0.79117 D51 1.19659 0.00006 0.00000 0.02689 0.02687 1.22346 D52 -2.96989 0.00010 0.00000 0.01525 0.01524 -2.95465 D53 -0.03122 0.00040 0.00000 0.02514 0.02513 -0.00608 D54 -1.83458 0.00032 0.00000 0.03622 0.03630 -1.79829 D55 1.83825 0.00016 0.00000 0.01272 0.01275 1.85100 D56 1.76158 0.00051 0.00000 0.02590 0.02588 1.78746 D57 -0.04179 0.00043 0.00000 0.03698 0.03704 -0.00475 D58 -2.65214 0.00027 0.00000 0.01348 0.01350 -2.63864 D59 -1.87586 0.00035 0.00000 0.01721 0.01717 -1.85869 D60 2.60396 0.00026 0.00000 0.02829 0.02833 2.63230 D61 -0.00639 0.00010 0.00000 0.00479 0.00479 -0.00160 D62 -1.96174 -0.00034 0.00000 0.02255 0.02269 -1.93904 D63 1.15997 0.00000 0.00000 0.04365 0.04373 1.20371 D64 2.64929 0.00047 0.00000 0.03096 0.03102 2.68031 D65 -0.51219 0.00080 0.00000 0.05207 0.05206 -0.46012 D66 -0.01906 0.00015 0.00000 0.02780 0.02780 0.00874 D67 3.10265 0.00049 0.00000 0.04890 0.04884 -3.13170 D68 1.98576 -0.00015 0.00000 -0.04002 -0.04015 1.94560 D69 -1.12616 -0.00056 0.00000 -0.07380 -0.07390 -1.20007 D70 0.02986 -0.00032 0.00000 -0.03589 -0.03589 -0.00603 D71 -3.08206 -0.00072 0.00000 -0.06966 -0.06964 3.13149 D72 -2.61431 -0.00056 0.00000 -0.06087 -0.06083 -2.67513 D73 0.55696 -0.00096 0.00000 -0.09464 -0.09458 0.46238 D74 0.01477 -0.00016 0.00000 -0.01948 -0.01952 -0.00475 D75 2.17972 -0.00048 0.00000 -0.01865 -0.01868 2.16104 D76 -2.06731 -0.00055 0.00000 -0.02602 -0.02603 -2.09334 D77 -2.14887 0.00043 0.00000 -0.02255 -0.02256 -2.17143 D78 0.01608 0.00011 0.00000 -0.02172 -0.02172 -0.00564 D79 2.05224 0.00004 0.00000 -0.02909 -0.02907 2.02317 D80 2.11500 -0.00026 0.00000 -0.03242 -0.03244 2.08256 D81 -2.00324 -0.00058 0.00000 -0.03159 -0.03160 -2.03484 D82 0.03292 -0.00065 0.00000 -0.03896 -0.03895 -0.00603 D83 0.03780 -0.00037 0.00000 -0.05033 -0.05030 -0.01250 D84 -3.08815 -0.00063 0.00000 -0.06688 -0.06685 3.12818 D85 -0.04189 0.00046 0.00000 0.05352 0.05338 0.01150 D86 3.07640 0.00077 0.00000 0.07993 0.07991 -3.12688 Item Value Threshold Converged? Maximum Force 0.005187 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.136364 0.001800 NO RMS Displacement 0.021137 0.001200 NO Predicted change in Energy=-5.455806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336890 -0.692570 -0.647030 2 6 0 -1.403196 -1.351739 0.152103 3 6 0 -1.399325 1.360053 0.150709 4 6 0 -2.334359 0.704136 -0.647805 5 1 0 -2.944960 -1.247766 -1.375711 6 1 0 -2.939533 1.260674 -1.377829 7 6 0 0.261087 -0.707804 -1.081506 8 1 0 -0.099293 -1.346714 -1.891206 9 6 0 0.267359 0.703093 -1.077226 10 1 0 -0.083478 1.350035 -1.884739 11 1 0 -1.239411 2.445649 0.046609 12 1 0 -1.247692 -2.438215 0.050095 13 6 0 -0.999872 0.765706 1.457826 14 1 0 0.008896 1.150732 1.769599 15 1 0 -1.731890 1.133470 2.230563 16 6 0 -0.998429 -0.757060 1.457970 17 1 0 0.012858 -1.140096 1.764136 18 1 0 -1.724688 -1.127377 2.234765 19 6 0 1.392828 -1.149751 -0.221816 20 6 0 1.401267 1.129851 -0.213324 21 8 0 2.051036 -0.014344 0.292307 22 8 0 1.847623 -2.231695 0.113212 23 8 0 1.865394 2.205532 0.128977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394597 0.000000 3 C 2.393466 2.711794 0.000000 4 C 1.396709 2.394481 1.393607 0.000000 5 H 1.099530 2.173031 3.394063 2.170852 0.000000 6 H 2.170808 3.394955 2.172221 1.099502 2.508446 7 C 2.634101 2.169396 2.924270 2.986305 3.264483 8 H 2.642484 2.423902 3.631266 3.278347 2.893674 9 C 2.985810 2.919647 2.171925 2.636920 3.770137 10 H 3.283600 3.631799 2.423758 2.648331 3.898173 11 H 3.396176 3.802381 1.102238 2.171172 4.309663 12 H 2.172466 1.102278 3.802624 3.397393 2.516110 13 C 2.888703 2.520149 1.490425 2.493657 3.983261 14 H 3.839345 3.297371 2.155854 3.396194 4.936702 15 H 3.461356 3.256423 2.118426 2.971918 4.488544 16 C 2.495328 1.490895 2.520280 2.890344 3.472682 17 H 3.396368 2.156073 3.293653 3.837718 4.314964 18 H 2.978017 2.119239 3.261358 3.469199 3.813016 19 C 3.781616 2.828138 3.772799 4.184530 4.489709 20 C 4.181284 3.762557 2.833519 3.784827 5.088604 21 O 4.538308 3.706751 3.716720 4.542215 5.409583 22 O 4.522944 3.368035 4.841976 5.165968 5.114085 23 O 5.163368 4.830982 3.372491 4.527197 6.109734 6 7 8 9 10 6 H 0.000000 7 C 3.769175 0.000000 8 H 3.889601 1.092563 0.000000 9 C 3.268855 1.410918 2.235779 0.000000 10 H 2.902067 2.235758 2.696804 1.092565 0.000000 11 H 2.514678 3.669932 4.408743 2.563174 2.503328 12 H 4.310808 2.559542 2.505762 3.665249 4.410194 13 C 3.471054 3.195224 4.060712 2.834835 3.514820 14 H 4.314119 3.412705 4.432881 2.893371 3.660934 15 H 3.807239 4.281594 5.079927 3.888919 4.438453 16 C 3.985083 2.835092 3.517545 3.187709 4.055945 17 H 4.934800 2.888974 3.662894 3.396389 4.418633 18 H 4.497718 3.888058 4.440006 4.276465 5.079513 19 C 5.090763 1.488362 2.247684 2.330545 3.345703 20 C 4.496191 2.330392 3.346691 1.488017 2.246458 21 O 5.414869 2.360544 3.341685 2.360474 3.340241 22 O 6.110377 2.503336 2.931103 3.539401 4.533184 23 O 5.123528 3.539293 4.534268 2.503191 2.930022 11 12 13 14 15 11 H 0.000000 12 H 4.883872 0.000000 13 C 2.207061 3.508309 0.000000 14 H 2.490737 4.173277 1.123859 0.000000 15 H 2.594996 4.212578 1.126153 1.800866 0.000000 16 C 3.508184 2.206927 1.522766 2.179790 2.170015 17 H 4.168410 2.492395 2.179801 2.290838 2.903584 18 H 4.217823 2.592027 2.170888 2.900254 2.260862 19 C 4.464038 2.950665 3.495024 3.342638 4.581607 20 C 2.961768 4.451681 2.948019 2.423039 3.973571 21 O 4.115698 4.100662 3.357820 2.776712 4.402822 22 O 5.604620 3.102839 4.347486 4.191103 5.349805 23 O 3.115165 5.591235 3.471122 2.692736 4.301910 16 17 18 19 20 16 C 0.000000 17 H 1.123902 0.000000 18 H 1.126054 1.800200 0.000000 19 C 2.948559 2.418350 3.969156 0.000000 20 C 3.480258 3.315221 4.567254 2.279634 0.000000 21 O 3.348079 2.754590 4.389542 1.409507 1.409625 22 O 3.476052 2.698796 4.299059 1.220526 3.406736 23 O 4.329509 4.159190 5.332102 3.406508 1.220522 21 22 23 21 O 0.000000 22 O 2.233853 0.000000 23 O 2.233604 4.437290 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.302129 0.711997 -0.661206 2 6 0 1.362301 1.359729 0.140086 3 6 0 1.380994 -1.351967 0.126347 4 6 0 2.311220 -0.684663 -0.668339 5 1 0 2.906180 1.275546 -1.386811 6 1 0 2.921625 -1.232816 -1.400349 7 6 0 -0.295513 0.707606 -1.097924 8 1 0 0.060229 1.353175 -1.904386 9 6 0 -0.290050 -0.703299 -1.100071 10 1 0 0.066847 -1.343614 -1.910206 11 1 0 1.230206 -2.438369 0.017165 12 1 0 1.197850 2.445328 0.042885 13 6 0 0.975494 -0.766926 1.435799 14 1 0 -0.030301 -1.161745 1.744917 15 1 0 1.709886 -1.132108 2.207506 16 6 0 0.961382 0.755758 1.442872 17 1 0 -0.053319 1.128972 1.749876 18 1 0 1.683871 1.128557 2.221991 19 6 0 -1.431626 1.136203 -0.237241 20 6 0 -1.421105 -1.143406 -0.239131 21 8 0 -2.080803 -0.006971 0.271123 22 8 0 -1.895692 2.212789 0.102303 23 8 0 -1.876558 -2.224458 0.097858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198901 0.8799292 0.6748575 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4639497733 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) = -0.504115560056E-01 A.U. after 15 cycles Convg = 0.3344D-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 0.000108175 -0.000218691 0.000081382 2 6 0.000145610 0.000435961 0.000637242 3 6 0.000725578 0.000037988 0.000972049 4 6 -0.000313508 -0.000408379 -0.000598572 5 1 -0.000012868 -0.000021728 0.000041556 6 1 -0.000072036 0.000011225 0.000003416 7 6 0.000004409 0.000773011 0.000221466 8 1 -0.000037369 0.000117648 -0.000049710 9 6 -0.000046942 -0.000614709 -0.000044074 10 1 -0.000210003 -0.000127568 -0.000014523 11 1 0.000154736 -0.000038728 0.000045636 12 1 0.000028501 0.000062192 0.000007444 13 6 -0.000156829 -0.000371739 -0.000344983 14 1 0.000016437 0.000099353 -0.000144836 15 1 0.000049067 0.000088152 -0.000017456 16 6 -0.000218794 0.000235412 -0.000810148 17 1 0.000011558 -0.000096365 -0.000133800 18 1 -0.000032392 0.000012182 -0.000054802 19 6 -0.000187685 0.000079134 0.000103638 20 6 0.000110871 -0.000057999 0.000014441 21 8 -0.000109088 -0.000053869 0.000141553 22 8 0.000047980 -0.000032068 -0.000072323 23 8 -0.000005408 0.000089584 0.000015404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972049 RMS 0.000273486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000866986 RMS 0.000147770 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 10 15 21 24 26 27 33 34 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08713 0.00185 0.00392 0.00782 0.00845 Eigenvalues --- 0.01169 0.01228 0.01461 0.01819 0.02096 Eigenvalues --- 0.02356 0.02433 0.02766 0.03030 0.03160 Eigenvalues --- 0.03302 0.03486 0.03511 0.03692 0.03818 Eigenvalues --- 0.03895 0.04247 0.04396 0.04920 0.05536 Eigenvalues --- 0.05903 0.06362 0.06649 0.06761 0.08149 Eigenvalues --- 0.09331 0.10573 0.11065 0.11197 0.12113 Eigenvalues --- 0.13068 0.13656 0.15476 0.16579 0.22254 Eigenvalues --- 0.24941 0.26029 0.30833 0.32931 0.33713 Eigenvalues --- 0.34004 0.36625 0.39332 0.39671 0.39738 Eigenvalues --- 0.39803 0.40409 0.40596 0.40842 0.40943 Eigenvalues --- 0.43647 0.45102 0.48934 0.50383 0.54861 Eigenvalues --- 0.85980 0.96564 0.97495 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D64 R13 1 0.59631 0.57927 -0.13896 0.12693 -0.12670 D60 D6 D34 D65 D46 1 0.12066 -0.11526 0.11433 0.10845 -0.10842 RFO step: Lambda0=2.693647807D-07 Lambda=-1.78167285D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00431948 RMS(Int)= 0.00000753 Iteration 2 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63541 -0.00027 0.00000 -0.00063 -0.00063 2.63477 R2 2.63940 -0.00015 0.00000 -0.00001 -0.00001 2.63939 R3 2.07781 -0.00001 0.00000 -0.00006 -0.00006 2.07775 R4 4.09956 -0.00017 0.00000 0.00337 0.00337 4.10293 R5 2.08300 -0.00006 0.00000 -0.00004 -0.00004 2.08297 R6 2.81738 -0.00087 0.00000 -0.00295 -0.00295 2.81443 R7 2.63354 0.00067 0.00000 0.00192 0.00192 2.63545 R8 4.10434 -0.00035 0.00000 -0.00388 -0.00388 4.10046 R9 2.08293 -0.00002 0.00000 -0.00004 -0.00004 2.08289 R10 2.81649 -0.00067 0.00000 -0.00129 -0.00129 2.81521 R11 2.07776 0.00004 0.00000 -0.00005 -0.00005 2.07771 R12 2.06464 -0.00002 0.00000 0.00010 0.00010 2.06475 R13 2.66625 -0.00075 0.00000 -0.00204 -0.00204 2.66421 R14 2.81260 -0.00005 0.00000 -0.00027 -0.00027 2.81233 R15 2.06465 0.00000 0.00000 0.00001 0.00001 2.06466 R16 2.81195 0.00011 0.00000 0.00036 0.00036 2.81230 R17 2.12379 0.00001 0.00000 0.00026 0.00026 2.12405 R18 2.12812 -0.00002 0.00000 0.00002 0.00002 2.12814 R19 2.87761 -0.00032 0.00000 -0.00153 -0.00153 2.87608 R20 2.12387 0.00001 0.00000 0.00020 0.00020 2.12407 R21 2.12793 -0.00002 0.00000 0.00028 0.00028 2.12821 R22 2.66358 -0.00009 0.00000 0.00017 0.00017 2.66375 R23 2.30646 0.00003 0.00000 0.00006 0.00006 2.30652 R24 2.66381 -0.00006 0.00000 0.00010 0.00010 2.66391 R25 2.30645 0.00008 0.00000 0.00006 0.00006 2.30652 A1 2.06209 -0.00005 0.00000 -0.00051 -0.00051 2.06157 A2 2.10755 0.00000 0.00000 0.00038 0.00038 2.10793 A3 2.10084 0.00005 0.00000 0.00047 0.00047 2.10131 A4 1.61830 0.00015 0.00000 0.00029 0.00029 1.61859 A5 2.10285 -0.00014 0.00000 -0.00023 -0.00023 2.10262 A6 2.08879 0.00014 0.00000 0.00057 0.00057 2.08936 A7 1.70290 0.00007 0.00000 0.00011 0.00011 1.70301 A8 1.74304 -0.00028 0.00000 -0.00157 -0.00157 1.74147 A9 2.02185 0.00002 0.00000 0.00011 0.00011 2.02196 A10 1.61937 0.00007 0.00000 -0.00054 -0.00054 1.61883 A11 2.10224 0.00003 0.00000 0.00002 0.00002 2.10226 A12 2.08822 0.00000 0.00000 0.00052 0.00052 2.08874 A13 1.70438 -0.00002 0.00000 -0.00121 -0.00121 1.70317 A14 1.74116 -0.00015 0.00000 0.00087 0.00086 1.74203 A15 2.02272 0.00001 0.00000 -0.00018 -0.00018 2.02255 A16 2.06185 -0.00018 0.00000 -0.00056 -0.00056 2.06130 A17 2.10081 0.00008 0.00000 0.00069 0.00069 2.10149 A18 2.10772 0.00011 0.00000 0.00018 0.00017 2.10789 A19 1.56559 0.00002 0.00000 -0.00106 -0.00105 1.56454 A20 1.87392 0.00007 0.00000 0.00092 0.00091 1.87484 A21 1.73834 -0.00016 0.00000 0.00097 0.00097 1.73931 A22 2.19998 -0.00006 0.00000 -0.00147 -0.00147 2.19852 A23 2.10045 0.00002 0.00000 0.00068 0.00068 2.10114 A24 1.86690 0.00007 0.00000 0.00048 0.00048 1.86738 A25 1.87630 0.00003 0.00000 -0.00081 -0.00082 1.87549 A26 1.56314 0.00007 0.00000 0.00033 0.00034 1.56347 A27 1.74140 -0.00019 0.00000 -0.00254 -0.00254 1.73886 A28 2.19994 -0.00008 0.00000 -0.00140 -0.00141 2.19854 A29 1.86705 0.00006 0.00000 0.00026 0.00026 1.86731 A30 2.09899 0.00006 0.00000 0.00269 0.00269 2.10168 A31 1.92542 -0.00014 0.00000 -0.00172 -0.00172 1.92370 A32 1.87270 0.00003 0.00000 -0.00007 -0.00006 1.87264 A33 1.98135 -0.00007 0.00000 0.00002 0.00002 1.98136 A34 1.85586 -0.00001 0.00000 -0.00072 -0.00072 1.85514 A35 1.91954 0.00013 0.00000 0.00094 0.00094 1.92048 A36 1.90405 0.00005 0.00000 0.00151 0.00151 1.90556 A37 1.98071 0.00023 0.00000 0.00051 0.00051 1.98122 A38 1.92512 -0.00018 0.00000 -0.00119 -0.00119 1.92392 A39 1.87334 -0.00008 0.00000 -0.00041 -0.00041 1.87293 A40 1.91951 0.00000 0.00000 0.00133 0.00133 1.92084 A41 1.90532 -0.00004 0.00000 -0.00014 -0.00014 1.90518 A42 1.85494 0.00007 0.00000 -0.00017 -0.00017 1.85477 A43 1.90348 0.00005 0.00000 -0.00024 -0.00024 1.90324 A44 2.35337 -0.00005 0.00000 0.00015 0.00015 2.35353 A45 2.02633 0.00000 0.00000 0.00008 0.00008 2.02642 A46 1.90362 -0.00003 0.00000 -0.00037 -0.00037 1.90326 A47 2.35373 -0.00003 0.00000 -0.00019 -0.00019 2.35354 A48 2.02583 0.00006 0.00000 0.00056 0.00056 2.02639 A49 1.88364 -0.00016 0.00000 -0.00016 -0.00017 1.88347 D1 -1.19782 0.00014 0.00000 0.00165 0.00166 -1.19616 D2 -2.95062 -0.00001 0.00000 0.00139 0.00139 -2.94923 D3 0.59950 -0.00006 0.00000 0.00010 0.00010 0.59960 D4 1.77374 0.00015 0.00000 0.00395 0.00395 1.77768 D5 0.02093 -0.00001 0.00000 0.00368 0.00368 0.02461 D6 -2.71213 -0.00006 0.00000 0.00240 0.00240 -2.70974 D7 -0.00062 -0.00001 0.00000 0.00078 0.00078 0.00016 D8 2.97103 0.00002 0.00000 0.00282 0.00282 2.97385 D9 -2.97285 -0.00001 0.00000 -0.00149 -0.00149 -2.97434 D10 -0.00120 0.00002 0.00000 0.00055 0.00055 -0.00066 D11 -1.19257 0.00017 0.00000 -0.00279 -0.00279 -1.19535 D12 1.04059 0.00013 0.00000 -0.00456 -0.00456 1.03603 D13 2.98285 0.00016 0.00000 -0.00337 -0.00337 2.97947 D14 0.92351 0.00007 0.00000 -0.00296 -0.00296 0.92055 D15 -3.12652 0.00003 0.00000 -0.00473 -0.00473 -3.13125 D16 -1.18426 0.00006 0.00000 -0.00354 -0.00354 -1.18780 D17 2.98299 0.00003 0.00000 -0.00319 -0.00319 2.97980 D18 -1.06704 -0.00001 0.00000 -0.00496 -0.00496 -1.07200 D19 0.87522 0.00003 0.00000 -0.00377 -0.00377 0.87144 D20 -0.57042 -0.00003 0.00000 -0.00306 -0.00306 -0.57347 D21 -2.73316 -0.00006 0.00000 -0.00425 -0.00425 -2.73741 D22 1.53630 0.00000 0.00000 -0.00320 -0.00320 1.53310 D23 1.15562 0.00001 0.00000 -0.00351 -0.00351 1.15211 D24 -1.00712 -0.00001 0.00000 -0.00470 -0.00471 -1.01182 D25 -3.02084 0.00005 0.00000 -0.00365 -0.00365 -3.02450 D26 2.96139 -0.00005 0.00000 -0.00420 -0.00420 2.95719 D27 0.79865 -0.00008 0.00000 -0.00539 -0.00539 0.79326 D28 -1.21507 -0.00002 0.00000 -0.00434 -0.00434 -1.21942 D29 1.19450 -0.00004 0.00000 0.00200 0.00200 1.19650 D30 -1.77644 -0.00007 0.00000 -0.00010 -0.00010 -1.77654 D31 2.94959 -0.00001 0.00000 0.00026 0.00026 2.94985 D32 -0.02135 -0.00004 0.00000 -0.00184 -0.00184 -0.02319 D33 -0.60117 0.00009 0.00000 0.00122 0.00122 -0.59995 D34 2.71108 0.00007 0.00000 -0.00088 -0.00088 2.71020 D35 -1.03051 -0.00002 0.00000 -0.00580 -0.00579 -1.03631 D36 1.20220 -0.00007 0.00000 -0.00736 -0.00736 1.19483 D37 -2.97490 -0.00002 0.00000 -0.00480 -0.00480 -2.97970 D38 3.13681 -0.00006 0.00000 -0.00554 -0.00554 3.13127 D39 -0.91367 -0.00011 0.00000 -0.00711 -0.00711 -0.92078 D40 1.19243 -0.00006 0.00000 -0.00455 -0.00455 1.18788 D41 1.07648 -0.00003 0.00000 -0.00525 -0.00525 1.07123 D42 -2.97400 -0.00008 0.00000 -0.00681 -0.00681 -2.98081 D43 -0.86791 -0.00003 0.00000 -0.00425 -0.00425 -0.87216 D44 2.74157 -0.00004 0.00000 -0.00368 -0.00368 2.73789 D45 -1.52699 -0.00010 0.00000 -0.00546 -0.00546 -1.53246 D46 0.57809 -0.00006 0.00000 -0.00360 -0.00360 0.57448 D47 1.01554 -0.00003 0.00000 -0.00370 -0.00370 1.01184 D48 3.03017 -0.00009 0.00000 -0.00549 -0.00548 3.02468 D49 -1.14794 -0.00005 0.00000 -0.00362 -0.00362 -1.15156 D50 -0.79117 0.00007 0.00000 -0.00272 -0.00272 -0.79389 D51 1.22346 0.00000 0.00000 -0.00451 -0.00451 1.21895 D52 -2.95465 0.00005 0.00000 -0.00265 -0.00265 -2.95730 D53 -0.00608 0.00007 0.00000 0.00629 0.00629 0.00021 D54 -1.79829 0.00000 0.00000 0.00719 0.00719 -1.79109 D55 1.85100 -0.00011 0.00000 0.00321 0.00321 1.85421 D56 1.78746 0.00013 0.00000 0.00493 0.00493 1.79238 D57 -0.00475 0.00006 0.00000 0.00583 0.00583 0.00108 D58 -2.63864 -0.00005 0.00000 0.00184 0.00184 -2.63680 D59 -1.85869 0.00019 0.00000 0.00463 0.00463 -1.85406 D60 2.63230 0.00012 0.00000 0.00553 0.00553 2.63782 D61 -0.00160 0.00001 0.00000 0.00154 0.00154 -0.00006 D62 -1.93904 -0.00001 0.00000 -0.00134 -0.00134 -1.94038 D63 1.20371 0.00000 0.00000 0.00043 0.00044 1.20414 D64 2.68031 0.00005 0.00000 -0.00084 -0.00084 2.67948 D65 -0.46012 0.00006 0.00000 0.00094 0.00094 -0.45919 D66 0.00874 0.00003 0.00000 0.00019 0.00018 0.00892 D67 -3.13170 0.00004 0.00000 0.00196 0.00196 -3.12974 D68 1.94560 -0.00006 0.00000 -0.00461 -0.00461 1.94099 D69 -1.20007 0.00001 0.00000 -0.00272 -0.00273 -1.20279 D70 -0.00603 -0.00004 0.00000 -0.00280 -0.00280 -0.00882 D71 3.13149 0.00003 0.00000 -0.00091 -0.00091 3.13058 D72 -2.67513 -0.00009 0.00000 -0.00514 -0.00514 -2.68027 D73 0.46238 -0.00002 0.00000 -0.00325 -0.00325 0.45913 D74 -0.00475 -0.00003 0.00000 0.00404 0.00404 -0.00071 D75 2.16104 -0.00011 0.00000 0.00386 0.00386 2.16490 D76 -2.09334 -0.00005 0.00000 0.00433 0.00433 -2.08901 D77 -2.17143 0.00009 0.00000 0.00556 0.00556 -2.16587 D78 -0.00564 0.00002 0.00000 0.00538 0.00539 -0.00025 D79 2.02317 0.00008 0.00000 0.00585 0.00585 2.02902 D80 2.08256 0.00000 0.00000 0.00502 0.00502 2.08758 D81 -2.03484 -0.00007 0.00000 0.00485 0.00485 -2.02999 D82 -0.00603 -0.00002 0.00000 0.00531 0.00531 -0.00072 D83 -0.01250 -0.00005 0.00000 -0.00194 -0.00194 -0.01444 D84 3.12818 -0.00006 0.00000 -0.00334 -0.00334 3.12484 D85 0.01150 0.00005 0.00000 0.00291 0.00290 0.01440 D86 -3.12688 -0.00001 0.00000 0.00142 0.00141 -3.12546 Item Value Threshold Converged? Maximum Force 0.000867 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.016471 0.001800 NO RMS Displacement 0.004320 0.001200 NO Predicted change in Energy=-8.786796D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337828 -0.692071 -0.648001 2 6 0 -1.405783 -1.352425 0.151493 3 6 0 -1.396018 1.358353 0.151790 4 6 0 -2.333059 0.704624 -0.647936 5 1 0 -2.947689 -1.246277 -1.375887 6 1 0 -2.938566 1.263213 -1.376077 7 6 0 0.262370 -0.707019 -1.079251 8 1 0 -0.096038 -1.347356 -1.888774 9 6 0 0.266616 0.702814 -1.078761 10 1 0 -0.088781 1.345853 -1.887403 11 1 0 -1.234069 2.443743 0.048916 12 1 0 -1.250767 -2.438832 0.048226 13 6 0 -0.996307 0.762019 1.457146 14 1 0 0.015042 1.143674 1.765177 15 1 0 -1.723859 1.134167 2.232015 16 6 0 -1.001319 -0.759929 1.456663 17 1 0 0.007451 -1.148813 1.764158 18 1 0 -1.730866 -1.127378 2.231948 19 6 0 1.393182 -1.145665 -0.216897 20 6 0 1.400011 1.133937 -0.216028 21 8 0 2.049107 -0.008064 0.295542 22 8 0 1.849784 -2.226247 0.120171 23 8 0 1.862721 2.211475 0.122451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394261 0.000000 3 C 2.393932 2.710796 0.000000 4 C 1.396703 2.393821 1.394622 0.000000 5 H 1.099497 2.172931 3.394934 2.171105 0.000000 6 H 2.171202 3.394769 2.173220 1.099477 2.509507 7 C 2.635760 2.171179 2.920869 2.985803 3.268528 8 H 2.644718 2.424489 3.629698 3.279415 2.899169 9 C 2.985697 2.921379 2.169871 2.635133 3.770808 10 H 3.278332 3.629366 2.422258 2.642771 3.892831 11 H 3.396660 3.801434 1.102216 2.172076 4.310777 12 H 2.172005 1.102258 3.801373 3.396662 2.515915 13 C 2.888892 2.518586 1.489744 2.494307 3.983368 14 H 3.837888 3.294425 2.154111 3.395506 4.935172 15 H 3.465053 3.257743 2.117799 2.974853 4.492353 16 C 2.494087 1.489333 2.519048 2.889254 3.471056 17 H 3.395211 2.153922 3.294744 3.838152 4.313031 18 H 2.975231 2.117692 3.258534 3.465920 3.809366 19 C 3.783125 2.830666 3.766387 4.182612 4.494056 20 C 4.182385 3.766902 2.829033 3.782415 5.090500 21 O 4.539089 3.710030 3.708995 4.538882 5.412468 22 O 4.525470 3.370944 4.835865 5.164898 5.119988 23 O 5.164183 4.835840 3.368687 4.524231 6.110737 6 7 8 9 10 6 H 0.000000 7 C 3.770400 0.000000 8 H 3.893314 1.092619 0.000000 9 C 3.267359 1.409839 2.234018 0.000000 10 H 2.896473 2.233987 2.693219 1.092569 0.000000 11 H 2.515863 3.665977 4.407061 2.560185 2.503274 12 H 4.310736 2.561243 2.505331 3.666400 4.406893 13 C 3.471414 3.189930 4.056491 2.833603 3.514324 14 H 4.313417 3.402500 4.423678 2.888881 3.659644 15 H 3.809264 4.277798 5.078253 3.887068 4.437104 16 C 3.983773 2.833826 3.515188 3.189930 4.055838 17 H 4.935379 2.888796 3.659787 3.402628 4.423405 18 H 4.493474 3.887639 4.438626 4.277889 5.077634 19 C 5.090229 1.488221 2.248027 2.329986 3.345813 20 C 4.492847 2.329914 3.345603 1.488207 2.248312 21 O 5.411777 2.360301 3.341644 2.360366 3.341991 22 O 6.110924 2.503308 2.931643 3.538822 4.533022 23 O 5.118314 3.538759 4.532884 2.503302 2.932094 11 12 13 14 15 11 H 0.000000 12 H 4.882603 0.000000 13 C 2.206317 3.506458 0.000000 14 H 2.489178 4.169477 1.123998 0.000000 15 H 2.592451 4.214151 1.126166 1.800501 0.000000 16 C 3.507055 2.205591 1.521957 2.179880 2.170446 17 H 4.170117 2.488310 2.180153 2.292499 2.903158 18 H 4.214895 2.592112 2.170189 2.902370 2.261556 19 C 4.456114 2.955172 3.485877 3.327005 4.572828 20 C 2.953669 4.456583 2.946213 2.417314 3.968813 21 O 4.105048 4.105967 3.349163 2.761113 4.392026 22 O 5.596788 3.108663 4.337911 4.174769 5.340711 23 O 3.106358 5.596845 3.472229 2.693077 4.298187 16 17 18 19 20 16 C 0.000000 17 H 1.124011 0.000000 18 H 1.126200 1.800288 0.000000 19 C 2.946732 2.417610 3.969491 0.000000 20 C 3.485830 3.327357 4.572584 2.279613 0.000000 21 O 3.349418 2.761611 4.392121 1.409598 1.409679 22 O 3.473483 2.694021 4.299787 1.220557 3.406783 23 O 4.337290 4.174777 5.339643 3.406760 1.220556 21 22 23 21 O 0.000000 22 O 2.234015 0.000000 23 O 2.234066 4.437742 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306908 0.698600 -0.663896 2 6 0 1.371446 1.355549 0.134410 3 6 0 1.370728 -1.355247 0.133721 4 6 0 2.306802 -0.698103 -0.664339 5 1 0 2.916027 1.255102 -1.390651 6 1 0 2.915281 -1.254404 -1.391754 7 6 0 -0.292664 0.705026 -1.099112 8 1 0 0.064841 1.346850 -1.907857 9 6 0 -0.292205 -0.704813 -1.099134 10 1 0 0.066571 -1.346368 -1.907462 11 1 0 1.212561 -2.441133 0.030211 12 1 0 1.212962 2.441470 0.031296 13 6 0 0.967037 -0.760724 1.438678 14 1 0 -0.043501 -1.145864 1.745027 15 1 0 1.694644 -1.130724 2.214524 16 6 0 0.966969 0.761232 1.438748 17 1 0 -0.043562 1.146635 1.744841 18 1 0 1.694102 1.130832 2.215278 19 6 0 -1.426249 1.139583 -0.238330 20 6 0 -1.425469 -1.140030 -0.238287 21 8 0 -2.079154 -0.000388 0.272699 22 8 0 -1.886969 2.218513 0.098428 23 8 0 -1.885096 -2.219229 0.099098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202265 0.8804325 0.6751229 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5297394538 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) = -0.504188406117E-01 A.U. after 13 cycles Convg = 0.9789D-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 -0.000138871 0.000029567 -0.000052685 2 6 0.000029722 -0.000226132 -0.000249278 3 6 -0.000238943 -0.000111227 -0.000167642 4 6 0.000130449 0.000110613 0.000133836 5 1 0.000043376 -0.000000351 -0.000030957 6 1 0.000022271 -0.000002240 -0.000005391 7 6 -0.000016746 -0.000320020 -0.000049912 8 1 -0.000054993 -0.000016098 0.000057626 9 6 -0.000031986 0.000269969 -0.000018327 10 1 0.000034198 0.000035707 -0.000031725 11 1 0.000054939 0.000010219 0.000024264 12 1 0.000021379 -0.000010419 -0.000029853 13 6 0.000071626 0.000147433 -0.000001488 14 1 0.000024351 -0.000017018 0.000032241 15 1 0.000007941 -0.000038593 0.000028726 16 6 0.000059544 0.000039778 0.000247143 17 1 0.000041704 0.000048846 0.000011770 18 1 -0.000005234 0.000014917 0.000018882 19 6 -0.000022338 -0.000062907 0.000011718 20 6 0.000016509 0.000050523 0.000084224 21 8 -0.000047565 0.000058185 0.000044637 22 8 -0.000009281 0.000058108 -0.000015229 23 8 0.000007948 -0.000068861 -0.000042579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320020 RMS 0.000094375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000311589 RMS 0.000044339 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 10 15 21 24 26 27 33 34 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 --- -0.08675 -0.00098 0.00301 0.00788 0.00842 Eigenvalues --- 0.01128 0.01207 0.01465 0.01888 0.02127 Eigenvalues --- 0.02365 0.02438 0.02761 0.03029 0.03168 Eigenvalues --- 0.03331 0.03484 0.03509 0.03695 0.03811 Eigenvalues --- 0.03897 0.04259 0.04391 0.04901 0.05542 Eigenvalues --- 0.06033 0.06358 0.06645 0.06781 0.08144 Eigenvalues --- 0.09345 0.10596 0.11076 0.11215 0.12119 Eigenvalues --- 0.13038 0.13655 0.15508 0.16586 0.22268 Eigenvalues --- 0.24946 0.26091 0.30830 0.32935 0.33791 Eigenvalues --- 0.34102 0.36736 0.39346 0.39672 0.39742 Eigenvalues --- 0.39837 0.40414 0.40596 0.40843 0.40963 Eigenvalues --- 0.43653 0.45119 0.49099 0.50624 0.55038 Eigenvalues --- 0.86021 0.96563 0.97501 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D64 R13 1 -0.59340 -0.58092 0.14105 -0.12870 0.12416 D60 D6 D34 D65 R7 1 -0.11884 0.11541 -0.11438 -0.11072 0.10871 RFO step: Lambda0=4.318223601D-08 Lambda=-9.79577225D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09351933 RMS(Int)= 0.00305407 Iteration 2 RMS(Cart)= 0.00409753 RMS(Int)= 0.00099833 Iteration 3 RMS(Cart)= 0.00000442 RMS(Int)= 0.00099833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63477 0.00012 0.00000 0.00807 0.00864 2.64342 R2 2.63939 0.00010 0.00000 -0.00103 -0.00018 2.63921 R3 2.07775 0.00000 0.00000 -0.00067 -0.00067 2.07708 R4 4.10293 -0.00013 0.00000 -0.03321 -0.03348 4.06946 R5 2.08297 0.00002 0.00000 -0.00119 -0.00119 2.08178 R6 2.81443 0.00031 0.00000 0.02573 0.02550 2.83993 R7 2.63545 -0.00012 0.00000 -0.00836 -0.00812 2.62733 R8 4.10046 -0.00002 0.00000 0.00603 0.00600 4.10647 R9 2.08289 0.00002 0.00000 0.00165 0.00165 2.08454 R10 2.81521 0.00008 0.00000 0.00010 0.00007 2.81528 R11 2.07771 -0.00001 0.00000 0.00064 0.00064 2.07835 R12 2.06475 -0.00002 0.00000 -0.00044 -0.00044 2.06431 R13 2.66421 0.00024 0.00000 0.01617 0.01548 2.67969 R14 2.81233 -0.00002 0.00000 -0.00021 -0.00025 2.81208 R15 2.06466 0.00003 0.00000 0.00004 0.00004 2.06470 R16 2.81230 0.00001 0.00000 -0.00251 -0.00254 2.80976 R17 2.12405 0.00002 0.00000 0.00088 0.00088 2.12493 R18 2.12814 0.00000 0.00000 -0.00060 -0.00060 2.12754 R19 2.87608 0.00004 0.00000 0.01214 0.01180 2.88789 R20 2.12407 0.00002 0.00000 -0.00127 -0.00127 2.12281 R21 2.12821 0.00001 0.00000 -0.00153 -0.00153 2.12668 R22 2.66375 0.00006 0.00000 0.00165 0.00175 2.66551 R23 2.30652 -0.00006 0.00000 -0.00068 -0.00068 2.30584 R24 2.66391 -0.00002 0.00000 -0.00191 -0.00181 2.66209 R25 2.30652 -0.00007 0.00000 -0.00092 -0.00092 2.30559 A1 2.06157 -0.00004 0.00000 0.00016 -0.00042 2.06115 A2 2.10793 0.00001 0.00000 -0.00285 -0.00256 2.10536 A3 2.10131 0.00003 0.00000 0.00052 0.00060 2.10191 A4 1.61859 0.00000 0.00000 0.02445 0.02334 1.64193 A5 2.10262 0.00003 0.00000 0.00254 0.00271 2.10533 A6 2.08936 -0.00005 0.00000 -0.01643 -0.01634 2.07302 A7 1.70301 -0.00002 0.00000 -0.00761 -0.00595 1.69706 A8 1.74147 -0.00001 0.00000 -0.00994 -0.01085 1.73063 A9 2.02196 0.00002 0.00000 0.01076 0.01066 2.03262 A10 1.61883 -0.00001 0.00000 -0.02972 -0.03078 1.58805 A11 2.10226 0.00002 0.00000 0.01483 0.01507 2.11733 A12 2.08874 0.00004 0.00000 0.01235 0.01238 2.10112 A13 1.70317 -0.00001 0.00000 -0.00306 -0.00131 1.70186 A14 1.74203 0.00000 0.00000 0.01550 0.01474 1.75677 A15 2.02255 -0.00005 0.00000 -0.01961 -0.01988 2.00267 A16 2.06130 0.00007 0.00000 0.00627 0.00530 2.06659 A17 2.10149 -0.00003 0.00000 -0.00365 -0.00331 2.09818 A18 2.10789 -0.00004 0.00000 -0.00434 -0.00389 2.10401 A19 1.56454 -0.00002 0.00000 -0.04345 -0.04158 1.52296 A20 1.87484 0.00002 0.00000 0.01753 0.01303 1.88787 A21 1.73931 -0.00002 0.00000 0.03377 0.03565 1.77496 A22 2.19852 0.00001 0.00000 0.00912 0.00930 2.20782 A23 2.10114 0.00003 0.00000 -0.00269 -0.00277 2.09837 A24 1.86738 -0.00003 0.00000 -0.00719 -0.00693 1.86045 A25 1.87549 -0.00002 0.00000 -0.01608 -0.02072 1.85476 A26 1.56347 0.00004 0.00000 0.04479 0.04676 1.61023 A27 1.73886 -0.00002 0.00000 -0.06262 -0.06096 1.67790 A28 2.19854 0.00000 0.00000 -0.00061 -0.00063 2.19791 A29 1.86731 -0.00001 0.00000 0.00221 0.00169 1.86900 A30 2.10168 0.00001 0.00000 0.01159 0.01198 2.11366 A31 1.92370 0.00003 0.00000 0.01069 0.01105 1.93475 A32 1.87264 0.00002 0.00000 0.01067 0.01104 1.88368 A33 1.98136 0.00001 0.00000 0.00098 -0.00023 1.98114 A34 1.85514 0.00000 0.00000 -0.00228 -0.00263 1.85251 A35 1.92048 -0.00002 0.00000 -0.01025 -0.01042 1.91006 A36 1.90556 -0.00003 0.00000 -0.00975 -0.00886 1.89669 A37 1.98122 -0.00002 0.00000 -0.00430 -0.00606 1.97516 A38 1.92392 0.00003 0.00000 0.00957 0.01014 1.93406 A39 1.87293 0.00003 0.00000 0.00094 0.00136 1.87429 A40 1.92084 -0.00003 0.00000 -0.01090 -0.01089 1.90994 A41 1.90518 -0.00001 0.00000 -0.00273 -0.00165 1.90353 A42 1.85477 0.00001 0.00000 0.00850 0.00819 1.86296 A43 1.90324 0.00000 0.00000 0.00346 0.00300 1.90624 A44 2.35353 0.00002 0.00000 0.00072 0.00092 2.35445 A45 2.02642 -0.00001 0.00000 -0.00421 -0.00399 2.02242 A46 1.90326 -0.00001 0.00000 -0.00054 -0.00105 1.90221 A47 2.35354 0.00002 0.00000 0.00089 0.00113 2.35467 A48 2.02639 -0.00001 0.00000 -0.00036 -0.00011 2.02628 A49 1.88347 0.00006 0.00000 0.00138 0.00102 1.88449 D1 -1.19616 0.00000 0.00000 0.00769 0.00989 -1.18627 D2 -2.94923 0.00001 0.00000 0.00136 0.00213 -2.94710 D3 0.59960 -0.00003 0.00000 0.00773 0.00793 0.60753 D4 1.77768 -0.00002 0.00000 -0.00678 -0.00534 1.77235 D5 0.02461 -0.00001 0.00000 -0.01312 -0.01310 0.01152 D6 -2.70974 -0.00005 0.00000 -0.00674 -0.00730 -2.71703 D7 0.00016 -0.00001 0.00000 0.02040 0.02050 0.02066 D8 2.97385 -0.00002 0.00000 0.00856 0.00789 2.98174 D9 -2.97434 0.00001 0.00000 0.03516 0.03601 -2.93833 D10 -0.00066 0.00000 0.00000 0.02331 0.02340 0.02274 D11 -1.19535 -0.00004 0.00000 -0.13403 -0.13446 -1.32982 D12 1.03603 -0.00003 0.00000 -0.13715 -0.13771 0.89832 D13 2.97947 -0.00007 0.00000 -0.12603 -0.12604 2.85343 D14 0.92055 -0.00001 0.00000 -0.12798 -0.12818 0.79237 D15 -3.13125 0.00000 0.00000 -0.13110 -0.13143 3.02051 D16 -1.18780 -0.00004 0.00000 -0.11998 -0.11976 -1.30756 D17 2.97980 0.00001 0.00000 -0.12119 -0.12119 2.85861 D18 -1.07200 0.00002 0.00000 -0.12431 -0.12444 -1.19644 D19 0.87144 -0.00002 0.00000 -0.11319 -0.11277 0.75867 D20 -0.57347 0.00003 0.00000 -0.06862 -0.06878 -0.64225 D21 -2.73741 0.00005 0.00000 -0.05849 -0.05777 -2.79518 D22 1.53310 0.00002 0.00000 -0.07407 -0.07365 1.45945 D23 1.15211 0.00000 0.00000 -0.05009 -0.05206 1.10005 D24 -1.01182 0.00003 0.00000 -0.03996 -0.04105 -1.05287 D25 -3.02450 -0.00001 0.00000 -0.05553 -0.05693 -3.08143 D26 2.95719 -0.00002 0.00000 -0.06104 -0.06175 2.89545 D27 0.79326 0.00001 0.00000 -0.05091 -0.05074 0.74252 D28 -1.21942 -0.00003 0.00000 -0.06648 -0.06662 -1.28604 D29 1.19650 0.00000 0.00000 0.00741 0.00554 1.20204 D30 -1.77654 0.00001 0.00000 0.01923 0.01814 -1.75840 D31 2.94985 -0.00001 0.00000 -0.01186 -0.01278 2.93707 D32 -0.02319 0.00000 0.00000 -0.00005 -0.00018 -0.02338 D33 -0.59995 0.00000 0.00000 0.00484 0.00477 -0.59518 D34 2.71020 0.00001 0.00000 0.01665 0.01736 2.72756 D35 -1.03631 0.00000 0.00000 -0.13200 -0.13066 -1.16697 D36 1.19483 0.00001 0.00000 -0.11886 -0.11807 1.07676 D37 -2.97970 0.00002 0.00000 -0.10421 -0.10413 -3.08383 D38 3.13127 -0.00002 0.00000 -0.14119 -0.14041 2.99085 D39 -0.92078 -0.00001 0.00000 -0.12805 -0.12782 -1.04860 D40 1.18788 0.00000 0.00000 -0.11340 -0.11389 1.07399 D41 1.07123 0.00004 0.00000 -0.12368 -0.12287 0.94836 D42 -2.98081 0.00005 0.00000 -0.11054 -0.11028 -3.09110 D43 -0.87216 0.00006 0.00000 -0.09589 -0.09635 -0.96851 D44 2.73789 -0.00002 0.00000 -0.07356 -0.07420 2.66369 D45 -1.53246 0.00001 0.00000 -0.06480 -0.06520 -1.59766 D46 0.57448 -0.00001 0.00000 -0.06905 -0.06884 0.50565 D47 1.01184 -0.00002 0.00000 -0.05109 -0.05000 0.96184 D48 3.02468 0.00001 0.00000 -0.04233 -0.04101 2.98368 D49 -1.15156 -0.00001 0.00000 -0.04658 -0.04464 -1.19620 D50 -0.79389 0.00001 0.00000 -0.05018 -0.05037 -0.84426 D51 1.21895 0.00003 0.00000 -0.04142 -0.04137 1.17758 D52 -2.95730 0.00001 0.00000 -0.04567 -0.04500 -3.00230 D53 0.00021 0.00000 0.00000 0.15265 0.15263 0.15284 D54 -1.79109 -0.00003 0.00000 0.10660 0.10780 -1.68329 D55 1.85421 -0.00003 0.00000 0.07650 0.07713 1.93134 D56 1.79238 0.00000 0.00000 0.11368 0.11243 1.90482 D57 0.00108 -0.00003 0.00000 0.06762 0.06761 0.06869 D58 -2.63680 -0.00003 0.00000 0.03753 0.03693 -2.59987 D59 -1.85406 0.00003 0.00000 0.11046 0.10988 -1.74417 D60 2.63782 0.00001 0.00000 0.06440 0.06506 2.70288 D61 -0.00006 0.00000 0.00000 0.03431 0.03438 0.03432 D62 -1.94038 0.00000 0.00000 -0.03407 -0.03082 -1.97120 D63 1.20414 -0.00001 0.00000 -0.02256 -0.01985 1.18429 D64 2.67948 0.00003 0.00000 -0.00258 -0.00246 2.67702 D65 -0.45919 0.00002 0.00000 0.00893 0.00851 -0.45067 D66 0.00892 0.00001 0.00000 -0.00378 -0.00441 0.00452 D67 -3.12974 -0.00001 0.00000 0.00773 0.00656 -3.12318 D68 1.94099 -0.00004 0.00000 -0.09589 -0.09873 1.84226 D69 -1.20279 -0.00004 0.00000 -0.10249 -0.10483 -1.30762 D70 -0.00882 -0.00001 0.00000 -0.05422 -0.05373 -0.06255 D71 3.13058 -0.00001 0.00000 -0.06082 -0.05983 3.07075 D72 -2.68027 -0.00001 0.00000 -0.07828 -0.07844 -2.75872 D73 0.45913 -0.00001 0.00000 -0.08488 -0.08454 0.37458 D74 -0.00071 0.00001 0.00000 0.09560 0.09549 0.09478 D75 2.16490 0.00002 0.00000 0.09660 0.09605 2.26095 D76 -2.08901 0.00000 0.00000 0.09910 0.09881 -1.99020 D77 -2.16587 -0.00001 0.00000 0.08874 0.08919 -2.07667 D78 -0.00025 -0.00001 0.00000 0.08974 0.08975 0.08949 D79 2.02902 -0.00002 0.00000 0.09224 0.09251 2.12152 D80 2.08758 0.00002 0.00000 0.10295 0.10314 2.19072 D81 -2.02999 0.00003 0.00000 0.10396 0.10370 -1.92629 D82 -0.00072 0.00001 0.00000 0.10645 0.10646 0.10574 D83 -0.01444 -0.00001 0.00000 -0.03031 -0.02933 -0.04377 D84 3.12484 0.00000 0.00000 -0.03939 -0.03796 3.08688 D85 0.01440 0.00001 0.00000 0.05173 0.05084 0.06524 D86 -3.12546 0.00001 0.00000 0.05694 0.05565 -3.06982 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.405205 0.001800 NO RMS Displacement 0.093501 0.001200 NO Predicted change in Energy=-3.179294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348953 -0.654996 -0.677546 2 6 0 -1.436256 -1.372422 0.102854 3 6 0 -1.354577 1.341849 0.191276 4 6 0 -2.311089 0.739851 -0.618469 5 1 0 -2.953914 -1.163639 -1.441365 6 1 0 -2.904352 1.340036 -1.323746 7 6 0 0.275643 -0.731144 -1.035377 8 1 0 -0.032956 -1.444757 -1.802728 9 6 0 0.236545 0.682915 -1.133970 10 1 0 -0.165653 1.256269 -1.972577 11 1 0 -1.152479 2.424644 0.131917 12 1 0 -1.302409 -2.455999 -0.043872 13 6 0 -0.934462 0.698127 1.467431 14 1 0 0.117062 0.991769 1.736669 15 1 0 -1.591335 1.097783 2.289821 16 6 0 -1.047713 -0.825747 1.447721 17 1 0 -0.080323 -1.276943 1.797681 18 1 0 -1.838630 -1.145090 2.181869 19 6 0 1.393801 -1.061996 -0.110892 20 6 0 1.357260 1.209363 -0.310803 21 8 0 1.998864 0.132629 0.332221 22 8 0 1.882355 -2.096019 0.314542 23 8 0 1.818906 2.317317 -0.091974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398835 0.000000 3 C 2.393956 2.716938 0.000000 4 C 1.396610 2.397359 1.390325 0.000000 5 H 1.099143 2.175198 3.391293 2.171095 0.000000 6 H 2.169376 3.398223 2.167279 1.099817 2.506926 7 C 2.649971 2.153463 2.908538 3.004799 3.283583 8 H 2.693251 2.367641 3.672588 3.371182 2.956621 9 C 2.946715 2.924449 2.173048 2.599888 3.699092 10 H 3.177551 3.582158 2.470449 2.589051 3.729951 11 H 3.401611 3.807765 1.103092 2.178069 4.312326 12 H 2.177249 1.101628 3.805479 3.400155 2.520050 13 C 2.903903 2.530028 1.489781 2.499565 4.000682 14 H 3.823806 3.266733 2.162525 3.392057 4.916968 15 H 3.528666 3.302845 2.125915 3.017336 4.570821 16 C 2.497827 1.502826 2.524142 2.883809 3.477728 17 H 3.414710 2.172581 3.326008 3.857661 4.331487 18 H 2.945654 2.129763 3.222055 3.408536 3.791046 19 C 3.807224 2.855044 3.663790 4.150963 4.547870 20 C 4.164895 3.826285 2.761104 3.711049 5.049310 21 O 4.532494 3.757371 3.567582 4.455135 5.418112 22 O 4.578729 3.403173 4.723543 5.147585 5.228962 23 O 5.152532 4.924247 3.332080 4.452241 6.059515 6 7 8 9 10 6 H 0.000000 7 C 3.805957 0.000000 8 H 4.028574 1.092384 0.000000 9 C 3.214507 1.418031 2.246520 0.000000 10 H 2.815754 2.241182 2.709612 1.092593 0.000000 11 H 2.522773 3.655284 4.468606 2.562318 2.601503 12 H 4.314416 2.539380 2.393260 3.661895 4.335095 13 C 3.476087 3.125895 4.012306 2.852854 3.568787 14 H 4.314669 3.267693 4.299592 2.889677 3.729395 15 H 3.852345 4.229365 5.063794 3.903281 4.497302 16 C 3.977279 2.815315 3.460971 3.254306 4.100153 17 H 4.956513 2.907030 3.604628 3.540624 4.543048 18 H 4.427296 3.871973 4.384891 4.317724 5.081810 19 C 5.070985 1.488091 2.245985 2.330374 3.357398 20 C 4.382290 2.336766 3.347072 1.486860 2.254542 21 O 5.314281 2.363455 3.342820 2.357604 3.355562 22 O 6.115801 2.503335 2.928376 3.539682 4.545666 23 O 4.978102 3.544684 4.528716 2.502177 2.932740 11 12 13 14 15 11 H 0.000000 12 H 4.886109 0.000000 13 C 2.193625 3.516808 0.000000 14 H 2.498018 4.131867 1.124463 0.000000 15 H 2.570935 4.261335 1.125848 1.798843 0.000000 16 C 3.508184 2.224285 1.528204 2.177971 2.169015 17 H 4.198337 2.504992 2.177043 2.278099 2.857391 18 H 4.173261 2.638170 2.173796 2.930716 2.259046 19 C 4.324252 3.035998 3.318124 3.043270 4.397625 20 C 2.823420 4.536515 2.945415 2.403660 3.933181 21 O 3.901848 4.211988 3.195762 2.500355 4.201578 22 O 5.447932 3.225022 4.131690 3.830553 5.115528 23 O 2.981740 5.703461 3.554512 2.827947 4.334738 16 17 18 19 20 16 C 0.000000 17 H 1.123340 0.000000 18 H 1.125390 1.804613 0.000000 19 C 2.906214 2.421135 3.963870 0.000000 20 C 3.608044 3.562873 4.687278 2.280432 0.000000 21 O 3.382966 2.908176 4.447485 1.410525 1.408720 22 O 3.388655 2.592815 4.270469 1.220198 3.404751 23 O 4.524049 4.482920 5.525956 3.405999 1.220067 21 22 23 21 O 0.000000 22 O 2.231762 0.000000 23 O 2.232753 4.432473 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364386 0.411223 -0.739427 2 6 0 1.513017 1.279952 -0.048615 3 6 0 1.204135 -1.393801 0.322049 4 6 0 2.209715 -0.961709 -0.535337 5 1 0 3.011718 0.784808 -1.545349 6 1 0 2.752402 -1.679844 -1.167296 7 6 0 -0.243715 0.666942 -1.132826 8 1 0 0.125468 1.267878 -1.967022 9 6 0 -0.322909 -0.747987 -1.082657 10 1 0 0.031964 -1.437683 -1.852166 11 1 0 0.912233 -2.456306 0.373896 12 1 0 1.470735 2.349463 -0.309275 13 6 0 0.836207 -0.586905 1.519127 14 1 0 -0.236881 -0.762328 1.805703 15 1 0 1.455253 -0.951069 2.386133 16 6 0 1.076705 0.911772 1.341552 17 1 0 0.149619 1.475977 1.631513 18 1 0 1.889745 1.239733 2.047178 19 6 0 -1.332552 1.184773 -0.260645 20 6 0 -1.485822 -1.090169 -0.221671 21 8 0 -2.036623 0.097693 0.298034 22 8 0 -1.733872 2.294741 0.048864 23 8 0 -2.039162 -2.126830 0.106526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192099 0.8884841 0.6805544 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 471.1580170482 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) = -0.492585475133E-01 A.U. after 16 cycles Convg = 0.4127D-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 0.003057698 -0.001557299 0.001988860 2 6 0.001451924 0.007340472 0.007410071 3 6 0.005403576 0.002440809 0.003324686 4 6 -0.003768301 -0.002762766 -0.002942119 5 1 -0.000676445 0.000001136 0.000464213 6 1 -0.000388963 0.000052679 0.000013975 7 6 -0.001420019 0.006178032 0.000224962 8 1 0.001046246 0.000981425 -0.001637689 9 6 0.000403218 -0.006348720 0.002371484 10 1 0.000624393 -0.000240380 0.000587754 11 1 -0.001240690 0.000130949 -0.001333916 12 1 -0.000501147 0.000377632 0.001229543 13 6 -0.001599819 -0.006092172 0.000581191 14 1 -0.000530411 0.000872447 -0.000629845 15 1 -0.000301564 0.000637297 -0.000712952 16 6 -0.002284472 0.000712202 -0.007700190 17 1 -0.000848117 -0.001040785 -0.000826211 18 1 0.000250514 -0.000382158 -0.000532802 19 6 0.000807898 0.000943591 -0.000886165 20 6 -0.000817695 -0.001434506 -0.001261136 21 8 0.001408822 -0.001165632 -0.000976134 22 8 0.000084382 -0.001086292 0.000571101 23 8 -0.000161026 0.001442039 0.000671321 ------------------------------------------------------------------- Cartesian Forces: Max 0.007700190 RMS 0.002486842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009613111 RMS 0.001202598 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 10 16 19 20 21 28 35 36 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 --- -0.08747 0.00024 0.00390 0.00604 0.00812 Eigenvalues --- 0.01144 0.01191 0.01441 0.01826 0.02093 Eigenvalues --- 0.02313 0.02428 0.02751 0.03011 0.03136 Eigenvalues --- 0.03391 0.03449 0.03556 0.03762 0.03799 Eigenvalues --- 0.03896 0.04274 0.04395 0.04919 0.05645 Eigenvalues --- 0.06201 0.06453 0.06666 0.06845 0.08233 Eigenvalues --- 0.09301 0.10617 0.11062 0.11266 0.12289 Eigenvalues --- 0.13043 0.13651 0.15633 0.16609 0.22153 Eigenvalues --- 0.24948 0.26770 0.30855 0.32904 0.33898 Eigenvalues --- 0.34730 0.37204 0.39368 0.39672 0.39745 Eigenvalues --- 0.39915 0.40414 0.40597 0.40846 0.40991 Eigenvalues --- 0.43684 0.45345 0.49448 0.50958 0.55069 Eigenvalues --- 0.86200 0.96556 0.97512 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D64 R13 1 0.59539 0.57850 -0.14163 0.12734 -0.12656 D60 D34 D6 D65 D46 1 0.11744 0.11553 -0.11485 0.10878 -0.10823 RFO step: Lambda0=3.383647850D-06 Lambda=-1.92826988D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04216878 RMS(Int)= 0.00084997 Iteration 2 RMS(Cart)= 0.00109183 RMS(Int)= 0.00024282 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00024282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64342 -0.00339 0.00000 -0.01083 -0.01064 2.63277 R2 2.63921 -0.00269 0.00000 -0.00012 0.00017 2.63938 R3 2.07708 0.00005 0.00000 0.00070 0.00070 2.07778 R4 4.06946 0.00187 0.00000 0.02094 0.02083 4.09029 R5 2.08178 -0.00060 0.00000 0.00127 0.00127 2.08304 R6 2.83993 -0.00961 0.00000 -0.03514 -0.03525 2.80468 R7 2.62733 0.00288 0.00000 0.00820 0.00828 2.63562 R8 4.10647 0.00009 0.00000 0.00884 0.00890 4.11537 R9 2.08454 -0.00003 0.00000 -0.00187 -0.00187 2.08268 R10 2.81528 -0.00123 0.00000 0.00590 0.00584 2.82112 R11 2.07835 0.00023 0.00000 -0.00065 -0.00065 2.07771 R12 2.06431 0.00021 0.00000 0.00148 0.00148 2.06578 R13 2.67969 -0.00560 0.00000 -0.01708 -0.01719 2.66250 R14 2.81208 0.00060 0.00000 0.00195 0.00195 2.81404 R15 2.06470 -0.00081 0.00000 -0.00041 -0.00041 2.06429 R16 2.80976 -0.00034 0.00000 -0.00033 -0.00035 2.80941 R17 2.12493 -0.00042 0.00000 0.00014 0.00014 2.12506 R18 2.12754 -0.00012 0.00000 0.00000 0.00000 2.12755 R19 2.88789 -0.00306 0.00000 -0.01570 -0.01591 2.87198 R20 2.12281 -0.00057 0.00000 0.00063 0.00063 2.12344 R21 2.12668 -0.00042 0.00000 0.00254 0.00254 2.12922 R22 2.66551 -0.00119 0.00000 -0.00244 -0.00242 2.66309 R23 2.30584 0.00115 0.00000 0.00085 0.00085 2.30668 R24 2.66209 0.00026 0.00000 0.00241 0.00243 2.66452 R25 2.30559 0.00137 0.00000 0.00125 0.00125 2.30685 A1 2.06115 0.00101 0.00000 0.00177 0.00167 2.06282 A2 2.10536 -0.00030 0.00000 0.00204 0.00209 2.10745 A3 2.10191 -0.00064 0.00000 -0.00285 -0.00284 2.09907 A4 1.64193 0.00038 0.00000 -0.00962 -0.01006 1.63187 A5 2.10533 -0.00097 0.00000 -0.00579 -0.00570 2.09963 A6 2.07302 0.00122 0.00000 0.01158 0.01173 2.08475 A7 1.69706 0.00016 0.00000 0.00882 0.00929 1.70635 A8 1.73063 0.00044 0.00000 0.01480 0.01464 1.74527 A9 2.03262 -0.00064 0.00000 -0.01119 -0.01144 2.02118 A10 1.58805 0.00073 0.00000 0.01653 0.01611 1.60417 A11 2.11733 -0.00055 0.00000 -0.01114 -0.01108 2.10625 A12 2.10112 -0.00120 0.00000 -0.00776 -0.00765 2.09348 A13 1.70186 0.00008 0.00000 0.00605 0.00655 1.70841 A14 1.75677 -0.00066 0.00000 -0.02184 -0.02181 1.73496 A15 2.00267 0.00165 0.00000 0.01784 0.01770 2.02037 A16 2.06659 -0.00216 0.00000 -0.00705 -0.00727 2.05932 A17 2.09818 0.00097 0.00000 0.00398 0.00406 2.10224 A18 2.10401 0.00119 0.00000 0.00309 0.00319 2.10720 A19 1.52296 0.00089 0.00000 0.03470 0.03509 1.55805 A20 1.88787 -0.00049 0.00000 -0.01113 -0.01208 1.87578 A21 1.77496 0.00016 0.00000 -0.00752 -0.00701 1.76795 A22 2.20782 -0.00039 0.00000 -0.01361 -0.01365 2.19417 A23 2.09837 -0.00067 0.00000 -0.00084 -0.00100 2.09737 A24 1.86045 0.00069 0.00000 0.00438 0.00443 1.86488 A25 1.85476 0.00042 0.00000 0.01799 0.01697 1.87173 A26 1.61023 -0.00075 0.00000 -0.02486 -0.02436 1.58587 A27 1.67790 0.00066 0.00000 0.03392 0.03414 1.71205 A28 2.19791 0.00011 0.00000 -0.00109 -0.00113 2.19677 A29 1.86900 0.00025 0.00000 0.00195 0.00155 1.87054 A30 2.11366 -0.00047 0.00000 -0.01166 -0.01145 2.10221 A31 1.93475 -0.00078 0.00000 -0.01570 -0.01571 1.91904 A32 1.88368 -0.00035 0.00000 -0.00546 -0.00553 1.87815 A33 1.98114 -0.00032 0.00000 0.00354 0.00356 1.98469 A34 1.85251 0.00003 0.00000 -0.00077 -0.00092 1.85159 A35 1.91006 0.00073 0.00000 0.00836 0.00821 1.91827 A36 1.89669 0.00073 0.00000 0.01007 0.01021 1.90691 A37 1.97516 0.00103 0.00000 0.00250 0.00237 1.97753 A38 1.93406 -0.00111 0.00000 -0.00541 -0.00542 1.92865 A39 1.87429 -0.00074 0.00000 -0.00540 -0.00538 1.86891 A40 1.90994 0.00056 0.00000 0.01289 0.01277 1.92271 A41 1.90353 0.00011 0.00000 0.00098 0.00119 1.90471 A42 1.86296 0.00008 0.00000 -0.00645 -0.00652 1.85644 A43 1.90624 0.00010 0.00000 -0.00215 -0.00255 1.90369 A44 2.35445 -0.00031 0.00000 -0.00115 -0.00098 2.35347 A45 2.02242 0.00020 0.00000 0.00344 0.00360 2.02603 A46 1.90221 0.00042 0.00000 0.00006 -0.00037 1.90184 A47 2.35467 -0.00055 0.00000 -0.00007 0.00012 2.35479 A48 2.02628 0.00012 0.00000 0.00008 0.00027 2.02655 A49 1.88449 -0.00144 0.00000 -0.00031 -0.00087 1.88363 D1 -1.18627 -0.00017 0.00000 -0.01857 -0.01808 -1.20436 D2 -2.94710 -0.00040 0.00000 -0.02195 -0.02180 -2.96890 D3 0.60753 0.00080 0.00000 -0.00472 -0.00466 0.60287 D4 1.77235 0.00018 0.00000 -0.01301 -0.01268 1.75967 D5 0.01152 -0.00006 0.00000 -0.01638 -0.01639 -0.00488 D6 -2.71703 0.00115 0.00000 0.00084 0.00074 -2.71629 D7 0.02066 0.00018 0.00000 0.00311 0.00312 0.02379 D8 2.98174 0.00033 0.00000 0.00348 0.00334 2.98508 D9 -2.93833 -0.00021 0.00000 -0.00298 -0.00279 -2.94112 D10 0.02274 -0.00006 0.00000 -0.00260 -0.00257 0.02017 D11 -1.32982 0.00145 0.00000 0.07238 0.07229 -1.25753 D12 0.89832 0.00128 0.00000 0.06878 0.06856 0.96688 D13 2.85343 0.00194 0.00000 0.06639 0.06625 2.91968 D14 0.79237 0.00056 0.00000 0.06605 0.06597 0.85835 D15 3.02051 0.00039 0.00000 0.06244 0.06225 3.08276 D16 -1.30756 0.00105 0.00000 0.06005 0.05993 -1.24763 D17 2.85861 0.00003 0.00000 0.06007 0.06000 2.91861 D18 -1.19644 -0.00014 0.00000 0.05646 0.05628 -1.14016 D19 0.75867 0.00052 0.00000 0.05407 0.05396 0.81264 D20 -0.64225 -0.00078 0.00000 0.01076 0.01067 -0.63158 D21 -2.79518 -0.00143 0.00000 -0.00390 -0.00374 -2.79892 D22 1.45945 -0.00051 0.00000 0.00984 0.00994 1.46940 D23 1.10005 0.00023 0.00000 0.01116 0.01068 1.11074 D24 -1.05287 -0.00042 0.00000 -0.00349 -0.00372 -1.05660 D25 -3.08143 0.00051 0.00000 0.01025 0.00996 -3.07147 D26 2.89545 0.00047 0.00000 0.02629 0.02603 2.92148 D27 0.74252 -0.00018 0.00000 0.01164 0.01162 0.75414 D28 -1.28604 0.00075 0.00000 0.02538 0.02531 -1.26073 D29 1.20204 -0.00023 0.00000 -0.01365 -0.01395 1.18809 D30 -1.75840 -0.00036 0.00000 -0.01411 -0.01426 -1.77266 D31 2.93707 0.00024 0.00000 0.00239 0.00219 2.93926 D32 -0.02338 0.00012 0.00000 0.00193 0.00188 -0.02149 D33 -0.59518 0.00028 0.00000 0.00306 0.00300 -0.59218 D34 2.72756 0.00016 0.00000 0.00259 0.00269 2.73025 D35 -1.16697 0.00034 0.00000 0.06038 0.06096 -1.10600 D36 1.07676 0.00027 0.00000 0.05423 0.05449 1.13125 D37 -3.08383 -0.00025 0.00000 0.04251 0.04260 -3.04123 D38 2.99085 0.00077 0.00000 0.06831 0.06866 3.05952 D39 -1.04860 0.00070 0.00000 0.06217 0.06219 -0.98641 D40 1.07399 0.00018 0.00000 0.05045 0.05030 1.12429 D41 0.94836 -0.00082 0.00000 0.05329 0.05374 1.00209 D42 -3.09110 -0.00089 0.00000 0.04714 0.04727 -3.04383 D43 -0.96851 -0.00140 0.00000 0.03542 0.03537 -0.93313 D44 2.66369 0.00056 0.00000 0.00854 0.00844 2.67213 D45 -1.59766 -0.00003 0.00000 -0.00410 -0.00414 -1.60180 D46 0.50565 0.00045 0.00000 0.00703 0.00714 0.51279 D47 0.96184 0.00042 0.00000 0.00440 0.00461 0.96645 D48 2.98368 -0.00017 0.00000 -0.00824 -0.00796 2.97571 D49 -1.19620 0.00031 0.00000 0.00289 0.00331 -1.19289 D50 -0.84426 0.00018 0.00000 0.00341 0.00339 -0.84087 D51 1.17758 -0.00041 0.00000 -0.00923 -0.00918 1.16840 D52 -3.00230 0.00006 0.00000 0.00189 0.00209 -3.00021 D53 0.15284 -0.00080 0.00000 -0.07238 -0.07231 0.08053 D54 -1.68329 -0.00020 0.00000 -0.05366 -0.05332 -1.73662 D55 1.93134 0.00017 0.00000 -0.02735 -0.02712 1.90422 D56 1.90482 -0.00020 0.00000 -0.04167 -0.04202 1.86280 D57 0.06869 0.00040 0.00000 -0.02295 -0.02304 0.04565 D58 -2.59987 0.00078 0.00000 0.00336 0.00317 -2.59670 D59 -1.74417 -0.00109 0.00000 -0.06106 -0.06120 -1.80538 D60 2.70288 -0.00049 0.00000 -0.04234 -0.04221 2.66067 D61 0.03432 -0.00012 0.00000 -0.01603 -0.01601 0.01831 D62 -1.97120 0.00011 0.00000 -0.00469 -0.00406 -1.97527 D63 1.18429 0.00026 0.00000 -0.01818 -0.01760 1.16669 D64 2.67702 -0.00088 0.00000 -0.04105 -0.04116 2.63586 D65 -0.45067 -0.00073 0.00000 -0.05453 -0.05469 -0.50537 D66 0.00452 -0.00011 0.00000 -0.01852 -0.01870 -0.01419 D67 -3.12318 0.00004 0.00000 -0.03200 -0.03224 3.12777 D68 1.84226 0.00104 0.00000 0.07767 0.07717 1.91943 D69 -1.30762 0.00079 0.00000 0.09002 0.08963 -1.21800 D70 -0.06255 0.00029 0.00000 0.04570 0.04579 -0.01676 D71 3.07075 0.00005 0.00000 0.05806 0.05825 3.12900 D72 -2.75872 0.00047 0.00000 0.06726 0.06718 -2.69153 D73 0.37458 0.00023 0.00000 0.07962 0.07964 0.45423 D74 0.09478 -0.00034 0.00000 -0.01413 -0.01415 0.08063 D75 2.26095 -0.00062 0.00000 -0.00964 -0.00975 2.25120 D76 -1.99020 -0.00014 0.00000 -0.00959 -0.00969 -1.99990 D77 -2.07667 0.00037 0.00000 -0.00257 -0.00245 -2.07913 D78 0.08949 0.00008 0.00000 0.00193 0.00194 0.09144 D79 2.12152 0.00056 0.00000 0.00198 0.00201 2.12353 D80 2.19072 -0.00047 0.00000 -0.01174 -0.01165 2.17907 D81 -1.92629 -0.00075 0.00000 -0.00725 -0.00726 -1.93355 D82 0.10574 -0.00028 0.00000 -0.00720 -0.00719 0.09854 D83 -0.04377 0.00035 0.00000 0.04729 0.04744 0.00367 D84 3.08688 0.00022 0.00000 0.05787 0.05809 -3.13821 D85 0.06524 -0.00043 0.00000 -0.05732 -0.05746 0.00778 D86 -3.06982 -0.00024 0.00000 -0.06706 -0.06729 -3.13710 Item Value Threshold Converged? Maximum Force 0.009613 0.000450 NO RMS Force 0.001203 0.000300 NO Maximum Displacement 0.212194 0.001800 NO RMS Displacement 0.042210 0.001200 NO Predicted change in Energy=-1.099425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340689 -0.672483 -0.662364 2 6 0 -1.422164 -1.356126 0.131336 3 6 0 -1.381738 1.352791 0.176171 4 6 0 -2.331076 0.723784 -0.629014 5 1 0 -2.937160 -1.204719 -1.417268 6 1 0 -2.933593 1.302372 -1.343896 7 6 0 0.274659 -0.719504 -1.052097 8 1 0 -0.047554 -1.392764 -1.850789 9 6 0 0.250459 0.688291 -1.103283 10 1 0 -0.129935 1.292213 -1.930242 11 1 0 -1.205484 2.437671 0.094906 12 1 0 -1.286293 -2.443660 0.013560 13 6 0 -0.957648 0.721031 1.460576 14 1 0 0.086587 1.046426 1.721869 15 1 0 -1.622925 1.124209 2.274451 16 6 0 -1.039867 -0.796503 1.451730 17 1 0 -0.067604 -1.239116 1.800219 18 1 0 -1.822789 -1.128227 2.191002 19 6 0 1.408368 -1.099746 -0.164623 20 6 0 1.381163 1.177325 -0.271077 21 8 0 2.053722 0.069689 0.284730 22 8 0 1.872350 -2.155881 0.234468 23 8 0 1.824544 2.276728 0.020314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393203 0.000000 3 C 2.392585 2.709590 0.000000 4 C 1.396698 2.393800 1.394709 0.000000 5 H 1.099515 2.171707 3.391053 2.169748 0.000000 6 H 2.171652 3.395341 2.172878 1.099476 2.508167 7 C 2.644645 2.164488 2.923474 3.008644 3.268726 8 H 2.681347 2.412407 3.664244 3.344694 2.927990 9 C 2.959757 2.915749 2.177759 2.624979 3.720617 10 H 3.217915 3.596340 2.451052 2.619414 3.791877 11 H 3.396351 3.800154 1.102104 2.174494 4.307247 12 H 2.169261 1.102299 3.801131 3.396642 2.511495 13 C 2.891636 2.509430 1.492873 2.500540 3.988605 14 H 3.811939 3.252442 2.153838 3.387601 4.905596 15 H 3.516840 3.284099 2.124429 3.015281 4.558498 16 C 2.485339 1.484173 2.522576 2.882358 3.463742 17 H 3.398868 2.152602 3.329033 3.857130 4.311352 18 H 2.935579 2.110608 3.226378 3.411860 3.777206 19 C 3.806012 2.857488 3.730385 4.186211 4.523688 20 C 4.174574 3.799862 2.804361 3.756931 5.063181 21 O 4.556166 3.760088 3.668859 4.526502 5.424925 22 O 4.555707 3.391764 4.785736 5.167868 5.173425 23 O 5.149083 4.873507 3.340389 4.483575 6.071321 6 7 8 9 10 6 H 0.000000 7 C 3.803421 0.000000 8 H 3.981195 1.093165 0.000000 9 C 3.251643 1.408933 2.231225 0.000000 10 H 2.864333 2.232004 2.687415 1.092376 0.000000 11 H 2.519011 3.670721 4.449579 2.572111 2.563221 12 H 4.311501 2.558302 2.472783 3.663067 4.367183 13 C 3.479566 3.147577 4.032559 2.834425 3.536807 14 H 4.311137 3.293746 4.327992 2.852472 3.666770 15 H 3.852535 4.250414 5.082769 3.886988 4.465051 16 C 3.975802 2.828967 3.499548 3.224538 4.077799 17 H 4.955655 2.919391 3.654294 3.499483 4.508642 18 H 4.431388 3.883817 4.422387 4.295394 5.070398 19 C 5.100341 1.489124 2.246937 2.327855 3.347425 20 C 4.447886 2.330730 3.337975 1.486678 2.247097 21 O 5.389363 2.361143 3.333852 2.358178 3.342009 22 O 6.127628 2.504205 2.935417 3.536865 4.537011 23 O 5.044830 3.539719 4.524483 2.502668 2.931540 11 12 13 14 15 11 H 0.000000 12 H 4.882677 0.000000 13 C 2.207562 3.495302 0.000000 14 H 2.500403 4.121143 1.124536 0.000000 15 H 2.578731 4.237291 1.125850 1.798285 0.000000 16 C 3.511165 2.200496 1.519786 2.176755 2.169323 17 H 4.209706 2.475536 2.179383 2.292077 2.868663 18 H 4.182142 2.599894 2.168351 2.931708 2.262824 19 C 4.406006 3.016464 3.399195 3.148334 4.481494 20 C 2.900544 4.506426 2.945651 2.380104 3.937902 21 O 4.033087 4.188813 3.297758 2.624691 4.311465 22 O 5.531117 3.179409 4.217683 3.956777 5.209363 23 O 3.035216 5.653266 3.497876 2.725698 4.277204 16 17 18 19 20 16 C 0.000000 17 H 1.123675 0.000000 18 H 1.126735 1.801578 0.000000 19 C 2.949306 2.461406 3.998769 0.000000 20 C 3.567274 3.496910 4.652172 2.279720 0.000000 21 O 3.417963 2.917139 4.482880 1.409247 1.410006 22 O 3.436661 2.656210 4.305595 1.220645 3.406920 23 O 4.438305 4.371435 5.441382 3.407048 1.220730 21 22 23 21 O 0.000000 22 O 2.233514 0.000000 23 O 2.234605 4.438037 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334990 0.557765 -0.714289 2 6 0 1.443599 1.320217 0.037445 3 6 0 1.297472 -1.378258 0.234306 4 6 0 2.270883 -0.832981 -0.602568 5 1 0 2.952012 1.023069 -1.496407 6 1 0 2.850582 -1.473884 -1.282303 7 6 0 -0.276410 0.684618 -1.112594 8 1 0 0.072080 1.298834 -1.947042 9 6 0 -0.307154 -0.723700 -1.084544 10 1 0 0.049638 -1.387530 -1.875311 11 1 0 1.079038 -2.458302 0.213680 12 1 0 1.350310 2.403872 -0.141585 13 6 0 0.897962 -0.659228 1.480121 14 1 0 -0.158257 -0.928496 1.756668 15 1 0 1.546746 -1.041601 2.317025 16 6 0 1.039344 0.851051 1.386234 17 1 0 0.084987 1.350093 1.706870 18 1 0 1.834387 1.193081 2.107660 19 6 0 -1.394691 1.158033 -0.250727 20 6 0 -1.456338 -1.120750 -0.229010 21 8 0 -2.085330 0.041744 0.262002 22 8 0 -1.817225 2.252210 0.087233 23 8 0 -1.942378 -2.183921 0.122578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212632 0.8813975 0.6756090 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6499622373 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) = -0.500972170976E-01 A.U. after 15 cycles Convg = 0.7576D-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 -0.000995567 0.000396594 -0.001871701 2 6 -0.000595120 -0.003401335 -0.002275816 3 6 -0.000065880 -0.001831156 0.001192914 4 6 0.001531966 0.000759637 0.000204735 5 1 -0.000534657 -0.000100791 0.000362598 6 1 -0.000163885 0.000001791 0.000136628 7 6 -0.000243530 -0.001002177 -0.000833822 8 1 -0.000436663 -0.000181362 0.000425778 9 6 0.000422087 0.001730710 -0.000437332 10 1 -0.000409124 0.000259115 0.000309017 11 1 -0.000049473 -0.000094148 -0.000133491 12 1 0.000421807 -0.000203388 -0.000433078 13 6 0.000044335 0.003038345 -0.000925455 14 1 -0.000212199 0.000189751 0.000443569 15 1 -0.000364864 -0.000002504 -0.000347714 16 6 0.000507706 0.000756046 0.003262141 17 1 0.000358107 0.000090323 -0.000238684 18 1 0.000227855 -0.000074268 0.000453363 19 6 -0.000164839 -0.000656932 0.000367555 20 6 0.000608486 0.000352875 0.000546611 21 8 0.000019691 0.000120724 0.000419196 22 8 0.000057398 0.000245453 -0.000323265 23 8 0.000036365 -0.000393301 -0.000303747 ------------------------------------------------------------------- Cartesian Forces: Max 0.003401335 RMS 0.000938791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004061155 RMS 0.000485519 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 10 16 19 21 27 28 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08753 0.00184 0.00311 0.00671 0.00816 Eigenvalues --- 0.01153 0.01235 0.01468 0.01843 0.02116 Eigenvalues --- 0.02321 0.02420 0.02762 0.03061 0.03148 Eigenvalues --- 0.03399 0.03474 0.03559 0.03765 0.03817 Eigenvalues --- 0.03899 0.04279 0.04417 0.04928 0.05622 Eigenvalues --- 0.06251 0.06485 0.06697 0.06881 0.08259 Eigenvalues --- 0.09284 0.10651 0.11075 0.11300 0.12396 Eigenvalues --- 0.13008 0.13655 0.15715 0.16612 0.22213 Eigenvalues --- 0.25061 0.27026 0.30875 0.33024 0.34098 Eigenvalues --- 0.35025 0.37365 0.39378 0.39673 0.39747 Eigenvalues --- 0.39939 0.40418 0.40612 0.40849 0.41005 Eigenvalues --- 0.43695 0.45427 0.49783 0.51001 0.55122 Eigenvalues --- 0.86319 0.96568 0.97526 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D64 R13 1 0.59387 0.57762 -0.14299 0.13149 -0.12528 D60 D6 D65 D34 D46 1 0.11933 -0.11425 0.11377 0.11292 -0.10778 RFO step: Lambda0=5.602354406D-07 Lambda=-5.80034188D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04630061 RMS(Int)= 0.00079823 Iteration 2 RMS(Cart)= 0.00103277 RMS(Int)= 0.00021556 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00021556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63277 0.00155 0.00000 0.00248 0.00249 2.63527 R2 2.63938 0.00074 0.00000 0.00033 0.00042 2.63980 R3 2.07778 0.00009 0.00000 -0.00007 -0.00007 2.07771 R4 4.09029 -0.00024 0.00000 0.00852 0.00849 4.09878 R5 2.08304 0.00030 0.00000 -0.00031 -0.00031 2.08273 R6 2.80468 0.00406 0.00000 0.01651 0.01655 2.82123 R7 2.63562 -0.00031 0.00000 -0.00324 -0.00317 2.63245 R8 4.11537 0.00011 0.00000 -0.01141 -0.01146 4.10390 R9 2.08268 -0.00009 0.00000 0.00043 0.00043 2.08311 R10 2.82112 -0.00142 0.00000 -0.00795 -0.00795 2.81317 R11 2.07771 0.00000 0.00000 0.00026 0.00026 2.07797 R12 2.06578 -0.00007 0.00000 -0.00099 -0.00099 2.06479 R13 2.66250 0.00153 0.00000 0.00422 0.00407 2.66657 R14 2.81404 0.00018 0.00000 -0.00203 -0.00204 2.81199 R15 2.06429 0.00005 0.00000 0.00014 0.00014 2.06443 R16 2.80941 0.00059 0.00000 0.00237 0.00238 2.81179 R17 2.12506 -0.00004 0.00000 -0.00056 -0.00056 2.12451 R18 2.12755 -0.00004 0.00000 0.00052 0.00052 2.12806 R19 2.87198 0.00150 0.00000 0.00501 0.00505 2.87703 R20 2.12344 0.00020 0.00000 0.00051 0.00051 2.12395 R21 2.12922 0.00016 0.00000 -0.00101 -0.00101 2.12821 R22 2.66309 0.00040 0.00000 0.00063 0.00064 2.66373 R23 2.30668 -0.00030 0.00000 -0.00019 -0.00019 2.30649 R24 2.66452 0.00021 0.00000 -0.00043 -0.00041 2.66411 R25 2.30685 -0.00041 0.00000 -0.00042 -0.00042 2.30642 A1 2.06282 -0.00072 0.00000 -0.00140 -0.00158 2.06124 A2 2.10745 0.00036 0.00000 0.00073 0.00080 2.10826 A3 2.09907 0.00037 0.00000 0.00197 0.00202 2.10109 A4 1.63187 -0.00015 0.00000 -0.01328 -0.01340 1.61847 A5 2.09963 0.00019 0.00000 0.00445 0.00441 2.10404 A6 2.08475 -0.00059 0.00000 0.00083 0.00068 2.08543 A7 1.70635 -0.00006 0.00000 -0.00167 -0.00134 1.70501 A8 1.74527 -0.00010 0.00000 -0.00274 -0.00304 1.74222 A9 2.02118 0.00052 0.00000 0.00219 0.00224 2.02343 A10 1.60417 -0.00044 0.00000 0.01183 0.01173 1.61589 A11 2.10625 -0.00013 0.00000 -0.00427 -0.00427 2.10198 A12 2.09348 0.00065 0.00000 -0.00083 -0.00099 2.09249 A13 1.70841 -0.00003 0.00000 -0.00359 -0.00326 1.70515 A14 1.73496 0.00065 0.00000 0.00527 0.00495 1.73991 A15 2.02037 -0.00058 0.00000 -0.00011 -0.00002 2.02035 A16 2.05932 0.00094 0.00000 0.00444 0.00429 2.06362 A17 2.10224 -0.00051 0.00000 -0.00240 -0.00239 2.09985 A18 2.10720 -0.00037 0.00000 0.00001 0.00005 2.10726 A19 1.55805 -0.00041 0.00000 0.00247 0.00287 1.56093 A20 1.87578 0.00014 0.00000 0.00346 0.00253 1.87831 A21 1.76795 0.00017 0.00000 -0.02713 -0.02677 1.74118 A22 2.19417 0.00030 0.00000 0.00393 0.00396 2.19813 A23 2.09737 0.00000 0.00000 0.00379 0.00358 2.10095 A24 1.86488 -0.00021 0.00000 0.00238 0.00241 1.86730 A25 1.87173 -0.00006 0.00000 0.00162 0.00066 1.87239 A26 1.58587 -0.00014 0.00000 -0.01968 -0.01936 1.56652 A27 1.71205 0.00021 0.00000 0.02534 0.02578 1.73783 A28 2.19677 -0.00004 0.00000 0.00059 0.00067 2.19744 A29 1.87054 -0.00013 0.00000 -0.00359 -0.00362 1.86692 A30 2.10221 0.00019 0.00000 0.00141 0.00143 2.10364 A31 1.91904 -0.00004 0.00000 0.00492 0.00510 1.92414 A32 1.87815 -0.00018 0.00000 -0.00301 -0.00285 1.87530 A33 1.98469 0.00018 0.00000 -0.00316 -0.00375 1.98095 A34 1.85159 0.00001 0.00000 0.00170 0.00161 1.85321 A35 1.91827 0.00000 0.00000 0.00055 0.00064 1.91891 A36 1.90691 0.00002 0.00000 -0.00078 -0.00053 1.90638 A37 1.97753 -0.00044 0.00000 0.00495 0.00438 1.98192 A38 1.92865 0.00021 0.00000 -0.00506 -0.00487 1.92377 A39 1.86891 0.00022 0.00000 0.00164 0.00178 1.87070 A40 1.92271 0.00003 0.00000 -0.00221 -0.00213 1.92058 A41 1.90471 0.00009 0.00000 0.00070 0.00095 1.90566 A42 1.85644 -0.00008 0.00000 -0.00012 -0.00020 1.85624 A43 1.90369 0.00015 0.00000 -0.00045 -0.00049 1.90320 A44 2.35347 -0.00008 0.00000 0.00041 0.00044 2.35390 A45 2.02603 -0.00007 0.00000 0.00003 0.00006 2.02608 A46 1.90184 -0.00004 0.00000 0.00158 0.00157 1.90341 A47 2.35479 0.00005 0.00000 -0.00095 -0.00094 2.35385 A48 2.02655 -0.00001 0.00000 -0.00063 -0.00062 2.02593 A49 1.88363 0.00023 0.00000 0.00033 0.00031 1.88393 D1 -1.20436 0.00015 0.00000 0.00622 0.00662 -1.19774 D2 -2.96890 0.00027 0.00000 0.01545 0.01560 -2.95331 D3 0.60287 -0.00018 0.00000 -0.00472 -0.00474 0.59813 D4 1.75967 0.00023 0.00000 0.01467 0.01492 1.77459 D5 -0.00488 0.00036 0.00000 0.02390 0.02390 0.01902 D6 -2.71629 -0.00009 0.00000 0.00373 0.00356 -2.71273 D7 0.02379 -0.00036 0.00000 -0.01900 -0.01902 0.00476 D8 2.98508 -0.00010 0.00000 -0.00628 -0.00645 2.97863 D9 -2.94112 -0.00044 0.00000 -0.02728 -0.02716 -2.96828 D10 0.02017 -0.00018 0.00000 -0.01456 -0.01459 0.00558 D11 -1.25753 -0.00020 0.00000 0.05276 0.05273 -1.20480 D12 0.96688 -0.00001 0.00000 0.05871 0.05869 1.02557 D13 2.91968 -0.00012 0.00000 0.05113 0.05107 2.97075 D14 0.85835 -0.00004 0.00000 0.05444 0.05446 0.91281 D15 3.08276 0.00015 0.00000 0.06038 0.06042 -3.14001 D16 -1.24763 0.00003 0.00000 0.05281 0.05280 -1.19483 D17 2.91861 0.00046 0.00000 0.05559 0.05569 2.97430 D18 -1.14016 0.00065 0.00000 0.06154 0.06165 -1.07851 D19 0.81264 0.00054 0.00000 0.05397 0.05404 0.86667 D20 -0.63158 0.00027 0.00000 0.04557 0.04554 -0.58604 D21 -2.79892 0.00039 0.00000 0.04872 0.04887 -2.75005 D22 1.46940 0.00026 0.00000 0.05056 0.05064 1.52004 D23 1.11074 -0.00013 0.00000 0.02845 0.02808 1.13882 D24 -1.05660 -0.00001 0.00000 0.03160 0.03141 -1.02519 D25 -3.07147 -0.00014 0.00000 0.03345 0.03318 -3.03829 D26 2.92148 -0.00010 0.00000 0.02571 0.02557 2.94704 D27 0.75414 0.00002 0.00000 0.02886 0.02890 0.78304 D28 -1.26073 -0.00011 0.00000 0.03071 0.03066 -1.23007 D29 1.18809 0.00032 0.00000 0.00801 0.00758 1.19567 D30 -1.77266 0.00006 0.00000 -0.00449 -0.00479 -1.77746 D31 2.93926 0.00000 0.00000 0.01040 0.01025 2.94951 D32 -0.02149 -0.00026 0.00000 -0.00210 -0.00212 -0.02362 D33 -0.59218 -0.00028 0.00000 -0.00505 -0.00504 -0.59722 D34 2.73025 -0.00053 0.00000 -0.01755 -0.01741 2.71284 D35 -1.10600 0.00002 0.00000 0.06036 0.06032 -1.04568 D36 1.13125 -0.00010 0.00000 0.05342 0.05349 1.18475 D37 -3.04123 0.00009 0.00000 0.05402 0.05394 -2.98729 D38 3.05952 0.00023 0.00000 0.06299 0.06293 3.12245 D39 -0.98641 0.00012 0.00000 0.05604 0.05610 -0.93030 D40 1.12429 0.00031 0.00000 0.05664 0.05655 1.18084 D41 1.00209 0.00069 0.00000 0.06275 0.06260 1.06470 D42 -3.04383 0.00057 0.00000 0.05581 0.05577 -2.98806 D43 -0.93313 0.00076 0.00000 0.05641 0.05622 -0.87691 D44 2.67213 0.00024 0.00000 0.04677 0.04662 2.71875 D45 -1.60180 0.00013 0.00000 0.04968 0.04961 -1.55218 D46 0.51279 0.00014 0.00000 0.04456 0.04459 0.55738 D47 0.96645 0.00020 0.00000 0.02984 0.03002 0.99647 D48 2.97571 0.00009 0.00000 0.03275 0.03301 3.00873 D49 -1.19289 0.00011 0.00000 0.02763 0.02799 -1.16490 D50 -0.84087 0.00005 0.00000 0.03116 0.03111 -0.80975 D51 1.16840 -0.00006 0.00000 0.03408 0.03411 1.20250 D52 -3.00021 -0.00004 0.00000 0.02896 0.02908 -2.97112 D53 0.08053 0.00010 0.00000 -0.06851 -0.06860 0.01193 D54 -1.73662 0.00035 0.00000 -0.04391 -0.04374 -1.78036 D55 1.90422 0.00026 0.00000 -0.04090 -0.04087 1.86335 D56 1.86280 -0.00019 0.00000 -0.06059 -0.06084 1.80196 D57 0.04565 0.00006 0.00000 -0.03600 -0.03598 0.00967 D58 -2.59670 -0.00003 0.00000 -0.03299 -0.03311 -2.62981 D59 -1.80538 -0.00006 0.00000 -0.04033 -0.04046 -1.84584 D60 2.66067 0.00019 0.00000 -0.01574 -0.01561 2.64506 D61 0.01831 0.00010 0.00000 -0.01273 -0.01273 0.00558 D62 -1.97527 -0.00019 0.00000 0.01810 0.01875 -1.95651 D63 1.16669 -0.00006 0.00000 0.01658 0.01711 1.18380 D64 2.63586 0.00020 0.00000 0.03058 0.03066 2.66652 D65 -0.50537 0.00032 0.00000 0.02906 0.02901 -0.47636 D66 -0.01419 -0.00004 0.00000 0.01159 0.01148 -0.00270 D67 3.12777 0.00009 0.00000 0.01007 0.00984 3.13761 D68 1.91943 -0.00014 0.00000 0.02045 0.01976 1.93919 D69 -1.21800 -0.00013 0.00000 0.01953 0.01896 -1.19904 D70 -0.01676 -0.00012 0.00000 0.00991 0.01003 -0.00673 D71 3.12900 -0.00011 0.00000 0.00899 0.00923 3.13823 D72 -2.69153 -0.00014 0.00000 0.01290 0.01287 -2.67867 D73 0.45423 -0.00013 0.00000 0.01198 0.01207 0.46630 D74 0.08063 -0.00014 0.00000 -0.06049 -0.06050 0.02014 D75 2.25120 -0.00017 0.00000 -0.06520 -0.06532 2.18588 D76 -1.99990 -0.00019 0.00000 -0.06620 -0.06623 -2.06612 D77 -2.07913 -0.00021 0.00000 -0.06507 -0.06496 -2.14408 D78 0.09144 -0.00024 0.00000 -0.06978 -0.06978 0.02166 D79 2.12353 -0.00026 0.00000 -0.07077 -0.07069 2.05284 D80 2.17907 -0.00023 0.00000 -0.06698 -0.06696 2.11212 D81 -1.93355 -0.00026 0.00000 -0.07169 -0.07178 -2.00533 D82 0.09854 -0.00028 0.00000 -0.07268 -0.07269 0.02585 D83 0.00367 -0.00004 0.00000 -0.00540 -0.00520 -0.00153 D84 -3.13821 -0.00014 0.00000 -0.00420 -0.00390 3.14108 D85 0.00778 0.00010 0.00000 -0.00253 -0.00275 0.00502 D86 -3.13710 0.00010 0.00000 -0.00181 -0.00213 -3.13923 Item Value Threshold Converged? Maximum Force 0.004061 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.171732 0.001800 NO RMS Displacement 0.046282 0.001200 NO Predicted change in Energy=-3.332253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336289 -0.691803 -0.653080 2 6 0 -1.406791 -1.356843 0.145950 3 6 0 -1.395832 1.355946 0.156550 4 6 0 -2.331482 0.705084 -0.644367 5 1 0 -2.942555 -1.241254 -1.387518 6 1 0 -2.938514 1.266698 -1.369110 7 6 0 0.263426 -0.707094 -1.075802 8 1 0 -0.090491 -1.352182 -1.883554 9 6 0 0.264184 0.703976 -1.082616 10 1 0 -0.096986 1.340909 -1.893369 11 1 0 -1.235843 2.442159 0.058147 12 1 0 -1.252837 -2.443071 0.040560 13 6 0 -0.988003 0.757174 1.457040 14 1 0 0.031528 1.127155 1.752989 15 1 0 -1.700051 1.137789 2.242071 16 6 0 -1.008361 -0.765148 1.457434 17 1 0 -0.006636 -1.163673 1.775205 18 1 0 -1.750609 -1.125176 2.224103 19 6 0 1.393173 -1.138286 -0.208613 20 6 0 1.399256 1.141712 -0.225906 21 8 0 2.054372 0.003657 0.287079 22 8 0 1.843696 -2.215688 0.146295 23 8 0 1.856979 2.221756 0.111191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394523 0.000000 3 C 2.394418 2.712832 0.000000 4 C 1.396922 2.393992 1.393030 0.000000 5 H 1.099479 2.173351 3.394399 2.171154 0.000000 6 H 2.170506 3.394782 2.171514 1.099613 2.508022 7 C 2.633904 2.168981 2.920267 2.985621 3.265090 8 H 2.644576 2.418999 3.633167 3.284809 2.897004 9 C 2.982476 2.923783 2.171693 2.632403 3.762986 10 H 3.268748 3.626607 2.426807 2.637660 3.875657 11 H 3.396844 3.803860 1.102334 2.170573 4.309333 12 H 2.173004 1.102135 3.803476 3.397569 2.517721 13 C 2.893098 2.522579 1.488666 2.494707 3.988170 14 H 3.834623 3.289617 2.153675 3.392533 4.931259 15 H 3.483404 3.271530 2.118853 2.986212 4.514152 16 C 2.494602 1.492929 2.518228 2.886139 3.472971 17 H 3.398016 2.156901 3.301270 3.840767 4.316070 18 H 2.967998 2.119103 3.249093 3.451867 3.804998 19 C 3.782299 2.830774 3.759399 4.178630 4.494325 20 C 4.183128 3.775574 2.829255 3.779439 5.087160 21 O 4.543728 3.721629 3.708049 4.538205 5.415104 22 O 4.520344 3.362036 4.821952 5.156372 5.119601 23 O 5.162987 4.843529 3.366372 4.518226 6.105251 6 7 8 9 10 6 H 0.000000 7 C 3.772838 0.000000 8 H 3.903130 1.092639 0.000000 9 C 3.264354 1.411087 2.234968 0.000000 10 H 2.890439 2.234420 2.693117 1.092451 0.000000 11 H 2.513536 3.667621 4.413509 2.563728 2.513595 12 H 4.311735 2.561042 2.498660 3.669712 4.403928 13 C 3.471488 3.182050 4.051479 2.832076 3.515665 14 H 4.311395 3.379393 4.403004 2.876432 3.654878 15 H 3.819821 4.274004 5.080494 3.885865 4.439925 16 C 3.980356 2.835154 3.514156 3.198367 4.061276 17 H 4.938555 2.899937 3.664572 3.424704 4.442919 18 H 4.476980 3.888509 4.436256 4.282473 5.076379 19 C 5.088635 1.488042 2.247762 2.330756 3.347444 20 C 4.487626 2.330347 3.344646 1.487936 2.249190 21 O 5.409911 2.360105 3.339219 2.360356 3.342295 22 O 6.106800 2.503324 2.933771 3.539706 4.536063 23 O 5.108834 3.539283 4.532624 2.503163 2.934643 11 12 13 14 15 11 H 0.000000 12 H 4.885292 0.000000 13 C 2.203974 3.509718 0.000000 14 H 2.491577 4.162754 1.124240 0.000000 15 H 2.585806 4.227198 1.126123 1.799356 0.000000 16 C 3.506647 2.209689 1.522459 2.179343 2.171465 17 H 4.178668 2.489753 2.180358 2.291253 2.895227 18 H 4.205025 2.598554 2.170989 2.910491 2.263601 19 C 4.449997 2.960730 3.469462 3.291531 4.555699 20 C 2.952218 4.467133 2.946045 2.405600 3.961896 21 O 4.101733 4.121272 3.345540 2.739167 4.382229 22 O 5.584521 3.106671 4.309813 4.127956 5.310012 23 O 3.101119 5.606831 3.471344 2.688107 4.285801 16 17 18 19 20 16 C 0.000000 17 H 1.123946 0.000000 18 H 1.126203 1.801231 0.000000 19 C 2.946576 2.428095 3.975128 0.000000 20 C 3.502338 3.360919 4.589442 2.280072 0.000000 21 O 3.367659 2.797307 4.416356 1.409584 1.409787 22 O 3.457945 2.680264 4.292498 1.220544 3.407081 23 O 4.352487 4.207509 5.355468 3.406945 1.220507 21 22 23 21 O 0.000000 22 O 2.233763 0.000000 23 O 2.233800 4.437603 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.312577 0.670657 -0.673798 2 6 0 1.386036 1.349174 0.117296 3 6 0 1.355890 -1.363275 0.151495 4 6 0 2.297883 -0.726032 -0.652932 5 1 0 2.924331 1.209395 -1.411614 6 1 0 2.902534 -1.298210 -1.371375 7 6 0 -0.286025 0.700572 -1.102544 8 1 0 0.074225 1.336079 -1.915077 9 6 0 -0.296735 -0.710463 -1.097071 10 1 0 0.061718 -1.356974 -1.901424 11 1 0 1.188450 -2.449151 0.062192 12 1 0 1.239992 2.435499 0.002100 13 6 0 0.949427 -0.750321 1.445791 14 1 0 -0.073345 -1.110515 1.742633 15 1 0 1.657031 -1.129079 2.235722 16 6 0 0.980537 0.771766 1.432973 17 1 0 -0.019048 1.180093 1.744985 18 1 0 1.723613 1.133231 2.198162 19 6 0 -1.414612 1.147261 -0.241713 20 6 0 -1.436762 -1.132702 -0.239163 21 8 0 -2.084955 0.014373 0.262401 22 8 0 -1.858297 2.230866 0.102774 23 8 0 -1.902847 -2.206512 0.106286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197368 0.8812327 0.6755609 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5498495988 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) = -0.503842277702E-01 A.U. after 15 cycles Convg = 0.5081D-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 0.000223727 -0.000100097 0.000268065 2 6 0.000406997 0.001569899 0.001834609 3 6 0.000615218 0.000957743 0.000158625 4 6 -0.001112757 -0.000643540 -0.000817121 5 1 -0.000045855 -0.000008335 0.000068866 6 1 0.000035876 0.000020032 -0.000061519 7 6 -0.000125143 0.000680844 -0.000134440 8 1 -0.000006007 0.000031598 -0.000024345 9 6 0.000139905 -0.001185450 -0.000039914 10 1 0.000072649 0.000112245 0.000051367 11 1 0.000099611 0.000079874 -0.000122473 12 1 0.000106337 0.000156691 0.000102101 13 6 0.000334018 -0.000968915 0.000563765 14 1 -0.000066498 0.000069371 0.000076433 15 1 -0.000139208 -0.000134581 -0.000099277 16 6 -0.000619873 -0.000894766 -0.001675654 17 1 -0.000065269 0.000043982 -0.000178049 18 1 0.000123665 0.000055477 -0.000041959 19 6 0.000086329 0.000164940 0.000029211 20 6 -0.000156364 -0.000116473 0.000170597 21 8 -0.000270436 0.000061414 0.000288693 22 8 0.000156095 -0.000044257 -0.000193701 23 8 0.000206984 0.000092303 -0.000223879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001834609 RMS 0.000506685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002094489 RMS 0.000237237 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 10 15 21 27 28 33 34 36 37 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 --- -0.08710 0.00155 0.00370 0.00798 0.00837 Eigenvalues --- 0.01152 0.01245 0.01485 0.01854 0.02122 Eigenvalues --- 0.02380 0.02450 0.02771 0.03080 0.03149 Eigenvalues --- 0.03341 0.03489 0.03557 0.03759 0.03811 Eigenvalues --- 0.03891 0.04294 0.04381 0.04962 0.05628 Eigenvalues --- 0.06252 0.06466 0.06678 0.06882 0.08248 Eigenvalues --- 0.09260 0.10689 0.11101 0.11320 0.12437 Eigenvalues --- 0.13045 0.13680 0.15723 0.16624 0.22233 Eigenvalues --- 0.25059 0.27503 0.30877 0.33012 0.34113 Eigenvalues --- 0.34972 0.37288 0.39395 0.39674 0.39747 Eigenvalues --- 0.39967 0.40421 0.40608 0.40850 0.41031 Eigenvalues --- 0.43713 0.45382 0.50017 0.51219 0.55204 Eigenvalues --- 0.86314 0.96568 0.97528 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D64 R13 1 0.59542 0.57735 -0.14219 0.13064 -0.12403 D60 D6 D65 D34 D46 1 0.11872 -0.11377 0.11297 0.11247 -0.10923 RFO step: Lambda0=1.671329880D-10 Lambda=-9.38657695D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01597303 RMS(Int)= 0.00011523 Iteration 2 RMS(Cart)= 0.00014287 RMS(Int)= 0.00002865 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63527 -0.00015 0.00000 -0.00036 -0.00034 2.63492 R2 2.63980 -0.00034 0.00000 -0.00039 -0.00035 2.63945 R3 2.07771 -0.00002 0.00000 0.00002 0.00002 2.07774 R4 4.09878 0.00009 0.00000 0.00754 0.00753 4.10631 R5 2.08273 -0.00015 0.00000 0.00032 0.00032 2.08306 R6 2.82123 -0.00209 0.00000 -0.00904 -0.00905 2.81218 R7 2.63245 0.00099 0.00000 0.00443 0.00444 2.63688 R8 4.10390 0.00003 0.00000 -0.00743 -0.00743 4.09648 R9 2.08311 0.00010 0.00000 -0.00037 -0.00037 2.08274 R10 2.81317 0.00058 0.00000 0.00577 0.00575 2.81893 R11 2.07797 0.00003 0.00000 -0.00041 -0.00041 2.07756 R12 2.06479 0.00000 0.00000 -0.00016 -0.00016 2.06462 R13 2.66657 -0.00078 0.00000 -0.00187 -0.00190 2.66467 R14 2.81199 0.00010 0.00000 0.00028 0.00027 2.81226 R15 2.06443 0.00000 0.00000 0.00057 0.00057 2.06501 R16 2.81179 0.00003 0.00000 0.00090 0.00090 2.81269 R17 2.12451 -0.00002 0.00000 -0.00078 -0.00078 2.12372 R18 2.12806 -0.00003 0.00000 -0.00003 -0.00003 2.12804 R19 2.87703 -0.00038 0.00000 -0.00062 -0.00065 2.87638 R20 2.12395 -0.00012 0.00000 0.00015 0.00015 2.12410 R21 2.12821 -0.00013 0.00000 0.00007 0.00007 2.12828 R22 2.66373 -0.00013 0.00000 0.00017 0.00017 2.66389 R23 2.30649 0.00004 0.00000 -0.00002 -0.00002 2.30647 R24 2.66411 -0.00020 0.00000 -0.00068 -0.00067 2.66345 R25 2.30642 0.00010 0.00000 0.00010 0.00010 2.30653 A1 2.06124 0.00023 0.00000 0.00110 0.00107 2.06231 A2 2.10826 -0.00011 0.00000 -0.00096 -0.00095 2.10731 A3 2.10109 -0.00012 0.00000 0.00029 0.00029 2.10139 A4 1.61847 0.00007 0.00000 -0.00287 -0.00289 1.61558 A5 2.10404 -0.00016 0.00000 -0.00118 -0.00117 2.10287 A6 2.08543 0.00038 0.00000 0.00607 0.00605 2.09148 A7 1.70501 -0.00004 0.00000 -0.00206 -0.00203 1.70298 A8 1.74222 0.00004 0.00000 -0.00011 -0.00013 1.74209 A9 2.02343 -0.00025 0.00000 -0.00284 -0.00283 2.02059 A10 1.61589 0.00018 0.00000 0.00621 0.00620 1.62209 A11 2.10198 0.00001 0.00000 0.00186 0.00186 2.10384 A12 2.09249 -0.00026 0.00000 -0.00518 -0.00521 2.08728 A13 1.70515 0.00001 0.00000 -0.00015 -0.00013 1.70502 A14 1.73991 -0.00027 0.00000 0.00060 0.00059 1.74050 A15 2.02035 0.00027 0.00000 0.00066 0.00066 2.02101 A16 2.06362 -0.00052 0.00000 -0.00316 -0.00320 2.06042 A17 2.09985 0.00028 0.00000 0.00257 0.00259 2.10244 A18 2.10726 0.00023 0.00000 0.00046 0.00047 2.10773 A19 1.56093 0.00010 0.00000 0.00514 0.00518 1.56611 A20 1.87831 0.00005 0.00000 -0.00410 -0.00420 1.87411 A21 1.74118 -0.00008 0.00000 -0.00610 -0.00604 1.73514 A22 2.19813 -0.00003 0.00000 0.00106 0.00108 2.19921 A23 2.10095 -0.00001 0.00000 0.00094 0.00094 2.10189 A24 1.86730 0.00000 0.00000 0.00013 0.00011 1.86741 A25 1.87239 -0.00001 0.00000 0.00393 0.00382 1.87622 A26 1.56652 -0.00002 0.00000 -0.00413 -0.00409 1.56243 A27 1.73783 -0.00001 0.00000 0.00500 0.00504 1.74287 A28 2.19744 0.00007 0.00000 0.00161 0.00161 2.19906 A29 1.86692 0.00007 0.00000 0.00009 0.00008 1.86700 A30 2.10364 -0.00013 0.00000 -0.00393 -0.00393 2.09971 A31 1.92414 0.00001 0.00000 0.00012 0.00016 1.92430 A32 1.87530 0.00007 0.00000 -0.00252 -0.00250 1.87281 A33 1.98095 -0.00014 0.00000 0.00072 0.00061 1.98155 A34 1.85321 0.00001 0.00000 0.00283 0.00281 1.85602 A35 1.91891 0.00006 0.00000 0.00080 0.00082 1.91973 A36 1.90638 0.00000 0.00000 -0.00190 -0.00186 1.90453 A37 1.98192 0.00028 0.00000 -0.00096 -0.00106 1.98086 A38 1.92377 -0.00012 0.00000 0.00210 0.00214 1.92591 A39 1.87070 -0.00008 0.00000 0.00300 0.00303 1.87373 A40 1.92058 -0.00010 0.00000 -0.00118 -0.00116 1.91942 A41 1.90566 -0.00006 0.00000 -0.00096 -0.00092 1.90474 A42 1.85624 0.00007 0.00000 -0.00202 -0.00204 1.85420 A43 1.90320 0.00005 0.00000 0.00009 0.00005 1.90324 A44 2.35390 -0.00004 0.00000 -0.00034 -0.00031 2.35359 A45 2.02608 -0.00001 0.00000 0.00025 0.00027 2.02635 A46 1.90341 0.00006 0.00000 0.00006 0.00003 1.90344 A47 2.35385 -0.00005 0.00000 -0.00047 -0.00047 2.35338 A48 2.02593 -0.00001 0.00000 0.00043 0.00043 2.02636 A49 1.88393 -0.00019 0.00000 -0.00038 -0.00042 1.88352 D1 -1.19774 0.00002 0.00000 0.00067 0.00071 -1.19702 D2 -2.95331 0.00005 0.00000 0.00502 0.00503 -2.94828 D3 0.59813 0.00018 0.00000 -0.00007 -0.00008 0.59805 D4 1.77459 0.00002 0.00000 0.00352 0.00355 1.77814 D5 0.01902 0.00005 0.00000 0.00787 0.00787 0.02689 D6 -2.71273 0.00018 0.00000 0.00278 0.00276 -2.70997 D7 0.00476 0.00006 0.00000 -0.00400 -0.00399 0.00077 D8 2.97863 0.00002 0.00000 -0.00484 -0.00484 2.97379 D9 -2.96828 0.00006 0.00000 -0.00671 -0.00670 -2.97498 D10 0.00558 0.00002 0.00000 -0.00755 -0.00755 -0.00197 D11 -1.20480 0.00022 0.00000 0.01817 0.01815 -1.18665 D12 1.02557 0.00024 0.00000 0.02039 0.02036 1.04593 D13 2.97075 0.00022 0.00000 0.01677 0.01676 2.98751 D14 0.91281 0.00007 0.00000 0.01615 0.01615 0.92896 D15 -3.14001 0.00009 0.00000 0.01837 0.01836 -3.12165 D16 -1.19483 0.00007 0.00000 0.01475 0.01475 -1.18007 D17 2.97430 -0.00019 0.00000 0.01261 0.01262 2.98692 D18 -1.07851 -0.00017 0.00000 0.01482 0.01483 -1.06369 D19 0.86667 -0.00019 0.00000 0.01121 0.01122 0.87789 D20 -0.58604 -0.00014 0.00000 0.01749 0.01748 -0.56855 D21 -2.75005 -0.00013 0.00000 0.01812 0.01814 -2.73190 D22 1.52004 -0.00010 0.00000 0.01776 0.01776 1.53780 D23 1.13882 0.00007 0.00000 0.01564 0.01559 1.15441 D24 -1.02519 0.00008 0.00000 0.01627 0.01625 -1.00894 D25 -3.03829 0.00011 0.00000 0.01591 0.01587 -3.02242 D26 2.94704 -0.00003 0.00000 0.01237 0.01235 2.95939 D27 0.78304 -0.00002 0.00000 0.01300 0.01301 0.79604 D28 -1.23007 0.00001 0.00000 0.01264 0.01263 -1.21744 D29 1.19567 -0.00009 0.00000 -0.00019 -0.00023 1.19544 D30 -1.77746 -0.00006 0.00000 0.00044 0.00041 -1.77705 D31 2.94951 0.00003 0.00000 0.00368 0.00368 2.95319 D32 -0.02362 0.00007 0.00000 0.00432 0.00433 -0.01929 D33 -0.59722 0.00016 0.00000 -0.00370 -0.00368 -0.60091 D34 2.71284 0.00019 0.00000 -0.00307 -0.00304 2.70980 D35 -1.04568 0.00003 0.00000 0.01922 0.01926 -1.02643 D36 1.18475 0.00009 0.00000 0.02027 0.02029 1.20503 D37 -2.98729 -0.00005 0.00000 0.01594 0.01596 -2.97133 D38 3.12245 -0.00002 0.00000 0.01620 0.01621 3.13867 D39 -0.93030 0.00004 0.00000 0.01724 0.01725 -0.91306 D40 1.18084 -0.00009 0.00000 0.01292 0.01292 1.19376 D41 1.06470 -0.00024 0.00000 0.01541 0.01541 1.08011 D42 -2.98806 -0.00018 0.00000 0.01645 0.01644 -2.97161 D43 -0.87691 -0.00031 0.00000 0.01213 0.01212 -0.86479 D44 2.71875 0.00002 0.00000 0.02315 0.02312 2.74187 D45 -1.55218 0.00007 0.00000 0.02516 0.02515 -1.52703 D46 0.55738 0.00003 0.00000 0.02147 0.02147 0.57885 D47 0.99647 0.00003 0.00000 0.01678 0.01681 1.01328 D48 3.00873 0.00008 0.00000 0.01880 0.01884 3.02757 D49 -1.16490 0.00004 0.00000 0.01511 0.01516 -1.14974 D50 -0.80975 0.00008 0.00000 0.01645 0.01644 -0.79331 D51 1.20250 0.00013 0.00000 0.01846 0.01847 1.22098 D52 -2.97112 0.00009 0.00000 0.01477 0.01479 -2.95633 D53 0.01193 -0.00015 0.00000 -0.02311 -0.02310 -0.01117 D54 -1.78036 -0.00015 0.00000 -0.02160 -0.02157 -1.80193 D55 1.86335 -0.00013 0.00000 -0.01585 -0.01583 1.84752 D56 1.80196 0.00000 0.00000 -0.01910 -0.01912 1.78284 D57 0.00967 0.00000 0.00000 -0.01759 -0.01759 -0.00792 D58 -2.62981 0.00002 0.00000 -0.01184 -0.01185 -2.64166 D59 -1.84584 -0.00008 0.00000 -0.01461 -0.01462 -1.86046 D60 2.64506 -0.00008 0.00000 -0.01310 -0.01309 2.63197 D61 0.00558 -0.00006 0.00000 -0.00735 -0.00735 -0.00177 D62 -1.95651 0.00010 0.00000 0.02146 0.02153 -1.93498 D63 1.18380 0.00011 0.00000 0.02473 0.02479 1.20858 D64 2.66652 0.00004 0.00000 0.01886 0.01886 2.68538 D65 -0.47636 0.00005 0.00000 0.02213 0.02212 -0.45424 D66 -0.00270 0.00012 0.00000 0.01461 0.01459 0.01189 D67 3.13761 0.00013 0.00000 0.01787 0.01785 -3.12773 D68 1.93919 -0.00002 0.00000 0.00409 0.00402 1.94321 D69 -1.19904 -0.00010 0.00000 -0.00411 -0.00417 -1.20320 D70 -0.00673 -0.00002 0.00000 -0.00218 -0.00217 -0.00890 D71 3.13823 -0.00011 0.00000 -0.01038 -0.01035 3.12788 D72 -2.67867 -0.00007 0.00000 0.00136 0.00135 -2.67731 D73 0.46630 -0.00015 0.00000 -0.00684 -0.00683 0.45946 D74 0.02014 -0.00005 0.00000 -0.02691 -0.02691 -0.00677 D75 2.18588 -0.00008 0.00000 -0.02576 -0.02578 2.16010 D76 -2.06612 -0.00009 0.00000 -0.02942 -0.02942 -2.09555 D77 -2.14408 -0.00001 0.00000 -0.02822 -0.02820 -2.17228 D78 0.02166 -0.00004 0.00000 -0.02707 -0.02706 -0.00541 D79 2.05284 -0.00005 0.00000 -0.03073 -0.03071 2.02213 D80 2.11212 -0.00006 0.00000 -0.03099 -0.03098 2.08113 D81 -2.00533 -0.00008 0.00000 -0.02983 -0.02985 -2.03518 D82 0.02585 -0.00009 0.00000 -0.03350 -0.03350 -0.00764 D83 -0.00153 -0.00013 0.00000 -0.01595 -0.01592 -0.01745 D84 3.14108 -0.00014 0.00000 -0.01853 -0.01849 3.12258 D85 0.00502 0.00010 0.00000 0.01135 0.01132 0.01634 D86 -3.13923 0.00016 0.00000 0.01781 0.01778 -3.12145 Item Value Threshold Converged? Maximum Force 0.002094 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.074361 0.001800 NO RMS Displacement 0.015973 0.001200 NO Predicted change in Energy=-4.809323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336772 -0.694818 -0.646680 2 6 0 -1.403926 -1.351504 0.155039 3 6 0 -1.398351 1.359530 0.147157 4 6 0 -2.335060 0.701913 -0.651090 5 1 0 -2.945995 -1.252754 -1.372237 6 1 0 -2.941062 1.257692 -1.380847 7 6 0 0.260723 -0.704571 -1.082784 8 1 0 -0.101805 -1.340628 -1.893756 9 6 0 0.268117 0.705473 -1.075251 10 1 0 -0.081372 1.353888 -1.882424 11 1 0 -1.239118 2.445294 0.044840 12 1 0 -1.246256 -2.437821 0.054368 13 6 0 -0.999220 0.765409 1.455942 14 1 0 0.009691 1.150820 1.766652 15 1 0 -1.730959 1.134322 2.228330 16 6 0 -0.997858 -0.756706 1.457301 17 1 0 0.013699 -1.139505 1.763324 18 1 0 -1.723039 -1.125810 2.235945 19 6 0 1.390887 -1.150070 -0.223157 20 6 0 1.401624 1.129372 -0.208739 21 8 0 2.047224 -0.016519 0.297859 22 8 0 1.846300 -2.233272 0.106945 23 8 0 1.867863 2.204063 0.133945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394342 0.000000 3 C 2.393983 2.711052 0.000000 4 C 1.396739 2.394447 1.395379 0.000000 5 H 1.099490 2.172625 3.395259 2.171178 0.000000 6 H 2.171742 3.395532 2.173735 1.099397 2.510466 7 C 2.633868 2.172967 2.919897 2.983730 3.266088 8 H 2.639573 2.427591 3.624529 3.271638 2.892943 9 C 2.988299 2.922413 2.167761 2.637509 3.775363 10 H 3.288022 3.635870 2.419436 2.649597 3.906525 11 H 3.397550 3.801971 1.102138 2.173658 4.312435 12 H 2.172269 1.102306 3.801528 3.397218 2.515691 13 C 2.888308 2.517430 1.491711 2.495613 3.982650 14 H 3.838807 3.295032 2.156133 3.397772 4.936180 15 H 3.460988 3.253432 2.119581 2.973714 4.487596 16 C 2.494645 1.488141 2.520978 2.891538 3.470963 17 H 3.395671 2.154342 3.294095 3.838866 4.313277 18 H 2.978582 2.117296 3.262725 3.471327 3.811917 19 C 3.779162 2.827470 3.770288 4.182780 4.487702 20 C 4.182710 3.762737 2.831872 3.786978 5.092155 21 O 4.535600 3.703110 3.713248 4.541042 5.408302 22 O 4.520275 3.368056 4.841241 5.164659 5.110332 23 O 5.166414 4.831884 3.373657 4.531809 6.114850 6 7 8 9 10 6 H 0.000000 7 C 3.767061 0.000000 8 H 3.882747 1.092552 0.000000 9 C 3.270652 1.410084 2.234574 0.000000 10 H 2.904938 2.234660 2.694617 1.092754 0.000000 11 H 2.517855 3.666430 4.402822 2.559949 2.499179 12 H 4.311499 2.562861 2.511730 3.667378 4.414201 13 C 3.472817 3.192714 4.057243 2.831373 3.511900 14 H 4.315683 3.409513 4.429258 2.888171 3.655856 15 H 3.808638 4.279228 5.076525 3.885082 4.434822 16 C 3.986091 2.835273 3.517592 3.186610 4.055653 17 H 4.935887 2.889727 3.664427 3.395024 4.417865 18 H 4.499539 3.889308 4.441731 4.275783 5.079856 19 C 5.089533 1.488186 2.248408 2.330175 3.345223 20 C 4.499914 2.330012 3.346712 1.488413 2.247422 21 O 5.415226 2.360334 3.342868 2.360493 3.341043 22 O 6.108944 2.503285 2.931677 3.538994 4.532243 23 O 5.129909 3.538852 4.533872 2.503421 2.930539 11 12 13 14 15 11 H 0.000000 12 H 4.883130 0.000000 13 C 2.206983 3.505155 0.000000 14 H 2.489945 4.169851 1.123826 0.000000 15 H 2.593874 4.209661 1.126109 1.800911 0.000000 16 C 3.508000 2.203648 1.522116 2.179337 2.169772 17 H 4.168156 2.488703 2.179263 2.290331 2.903507 18 H 4.217571 2.589975 2.170030 2.899247 2.260159 19 C 4.462666 2.947854 3.492999 3.340828 4.579755 20 C 2.961330 4.450321 2.944093 2.416631 3.968930 21 O 4.113950 4.094997 3.351625 2.769761 4.396114 22 O 5.604699 3.099759 4.348433 4.192832 5.351425 23 O 3.117605 5.590273 3.469519 2.688467 4.299106 16 17 18 19 20 16 C 0.000000 17 H 1.124026 0.000000 18 H 1.126237 1.799949 0.000000 19 C 2.946995 2.417202 3.967909 0.000000 20 C 3.477139 3.311068 4.563534 2.279513 0.000000 21 O 3.341364 2.746618 4.381962 1.409672 1.409435 22 O 3.477492 2.701545 4.301081 1.220531 3.406577 23 O 4.327792 4.155989 5.329262 3.406646 1.220562 21 22 23 21 O 0.000000 22 O 2.234013 0.000000 23 O 2.233835 4.437470 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.303400 0.711905 -0.657503 2 6 0 1.364414 1.357125 0.146354 3 6 0 1.377935 -1.353783 0.121985 4 6 0 2.311527 -0.684750 -0.670406 5 1 0 2.910077 1.278517 -1.378456 6 1 0 2.922829 -1.231802 -1.402333 7 6 0 -0.293255 0.706064 -1.098651 8 1 0 0.066349 1.349581 -1.905027 9 6 0 -0.290739 -0.704017 -1.099703 10 1 0 0.064858 -1.345031 -1.910113 11 1 0 1.226544 -2.439996 0.012757 12 1 0 1.199296 2.442900 0.051978 13 6 0 0.972114 -0.770464 1.433568 14 1 0 -0.034657 -1.164840 1.739944 15 1 0 1.704942 -1.138925 2.205138 16 6 0 0.960036 0.751567 1.444176 17 1 0 -0.054778 1.125378 1.750529 18 1 0 1.681101 1.121008 2.226474 19 6 0 -1.428178 1.138367 -0.238558 20 6 0 -1.422901 -1.141140 -0.238015 21 8 0 -2.077524 -0.002920 0.274266 22 8 0 -1.891839 2.216312 0.097225 23 8 0 -1.882223 -2.221147 0.097212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201749 0.8803637 0.6751113 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5218792491 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) = -0.504090178809E-01 A.U. after 15 cycles Convg = 0.2106D-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 -0.000253690 0.000202346 0.000081631 2 6 0.000093509 -0.000586903 -0.001080560 3 6 -0.000136320 -0.001105022 0.000933595 4 6 0.000876950 0.000259058 0.000614736 5 1 0.000046595 0.000009786 -0.000069798 6 1 -0.000010030 -0.000038426 0.000009267 7 6 0.000053384 -0.000211889 0.000223818 8 1 -0.000005004 0.000018351 0.000051325 9 6 -0.000226042 0.000301632 -0.000092435 10 1 -0.000023730 -0.000098966 -0.000018613 11 1 0.000024337 -0.000068396 -0.000109329 12 1 -0.000054423 -0.000060907 -0.000161570 13 6 -0.000431215 0.000516730 -0.001011801 14 1 -0.000009450 0.000117060 -0.000041282 15 1 0.000039420 0.000091680 -0.000062167 16 6 0.000123757 0.000786098 0.000825701 17 1 0.000051456 -0.000108703 -0.000096628 18 1 -0.000038637 -0.000027947 0.000003594 19 6 -0.000189067 0.000004158 0.000035771 20 6 0.000055947 0.000114082 -0.000083253 21 8 0.000061056 -0.000074972 0.000026882 22 8 0.000011236 0.000003242 -0.000005951 23 8 -0.000060036 -0.000042093 0.000027068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105022 RMS 0.000344789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001274331 RMS 0.000164513 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 10 15 21 24 26 27 33 34 36 37 38 39 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 --- -0.08582 0.00150 0.00276 0.00527 0.00834 Eigenvalues --- 0.01134 0.01228 0.01465 0.01838 0.02122 Eigenvalues --- 0.02389 0.02457 0.02762 0.03074 0.03178 Eigenvalues --- 0.03350 0.03474 0.03601 0.03747 0.03846 Eigenvalues --- 0.03895 0.04295 0.04399 0.04959 0.05627 Eigenvalues --- 0.06192 0.06438 0.06674 0.06986 0.08264 Eigenvalues --- 0.09269 0.10729 0.11124 0.11358 0.12538 Eigenvalues --- 0.13033 0.13675 0.15796 0.16623 0.22225 Eigenvalues --- 0.25049 0.28743 0.30883 0.32983 0.34110 Eigenvalues --- 0.35012 0.37378 0.39437 0.39675 0.39748 Eigenvalues --- 0.39992 0.40422 0.40605 0.40856 0.41063 Eigenvalues --- 0.43821 0.45371 0.50250 0.51501 0.55387 Eigenvalues --- 0.86358 0.96565 0.97531 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D64 D6 1 -0.59213 -0.58080 0.13973 -0.12708 0.12154 R13 D60 D34 D3 R7 1 0.12117 -0.11697 -0.11348 0.11113 0.11082 RFO step: Lambda0=1.586146707D-07 Lambda=-2.38492188D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00415136 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00000944 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63492 -0.00015 0.00000 -0.00011 -0.00011 2.63482 R2 2.63945 -0.00014 0.00000 -0.00024 -0.00023 2.63922 R3 2.07774 0.00002 0.00000 -0.00004 -0.00004 2.07769 R4 4.10631 -0.00031 0.00000 -0.00406 -0.00406 4.10225 R5 2.08306 0.00007 0.00000 -0.00011 -0.00011 2.08295 R6 2.81218 0.00085 0.00000 0.00407 0.00407 2.81625 R7 2.63688 -0.00079 0.00000 -0.00237 -0.00237 2.63452 R8 4.09648 -0.00009 0.00000 0.00363 0.00363 4.10011 R9 2.08274 -0.00005 0.00000 0.00027 0.00027 2.08301 R10 2.81893 -0.00127 0.00000 -0.00513 -0.00513 2.81379 R11 2.07756 -0.00002 0.00000 0.00019 0.00019 2.07775 R12 2.06462 -0.00005 0.00000 0.00005 0.00005 2.06467 R13 2.66467 0.00005 0.00000 -0.00001 -0.00001 2.66466 R14 2.81226 -0.00010 0.00000 -0.00026 -0.00026 2.81200 R15 2.06501 -0.00004 0.00000 -0.00023 -0.00023 2.06477 R16 2.81269 -0.00001 0.00000 -0.00043 -0.00043 2.81227 R17 2.12372 0.00002 0.00000 0.00035 0.00035 2.12407 R18 2.12804 -0.00004 0.00000 0.00013 0.00013 2.12817 R19 2.87638 0.00002 0.00000 0.00018 0.00018 2.87656 R20 2.12410 0.00006 0.00000 -0.00004 -0.00004 2.12406 R21 2.12828 0.00004 0.00000 -0.00016 -0.00016 2.12812 R22 2.66389 0.00005 0.00000 -0.00006 -0.00006 2.66383 R23 2.30647 0.00000 0.00000 0.00004 0.00004 2.30651 R24 2.66345 0.00011 0.00000 0.00044 0.00044 2.66388 R25 2.30653 -0.00005 0.00000 -0.00003 -0.00003 2.30650 A1 2.06231 -0.00024 0.00000 -0.00104 -0.00104 2.06127 A2 2.10731 0.00011 0.00000 0.00065 0.00065 2.10796 A3 2.10139 0.00012 0.00000 0.00027 0.00027 2.10165 A4 1.61558 0.00009 0.00000 0.00209 0.00209 1.61767 A5 2.10287 0.00007 0.00000 -0.00010 -0.00010 2.10276 A6 2.09148 -0.00030 0.00000 -0.00275 -0.00275 2.08873 A7 1.70298 -0.00004 0.00000 -0.00042 -0.00041 1.70257 A8 1.74209 -0.00008 0.00000 -0.00003 -0.00003 1.74206 A9 2.02059 0.00024 0.00000 0.00216 0.00216 2.02275 A10 1.62209 -0.00013 0.00000 -0.00282 -0.00283 1.61926 A11 2.10384 -0.00008 0.00000 -0.00251 -0.00251 2.10133 A12 2.08728 0.00019 0.00000 0.00187 0.00187 2.08915 A13 1.70502 -0.00006 0.00000 -0.00124 -0.00124 1.70378 A14 1.74050 0.00019 0.00000 0.00163 0.00163 1.74213 A15 2.02101 -0.00011 0.00000 0.00159 0.00159 2.02260 A16 2.06042 0.00038 0.00000 0.00149 0.00149 2.06191 A17 2.10244 -0.00024 0.00000 -0.00129 -0.00129 2.10115 A18 2.10773 -0.00014 0.00000 -0.00010 -0.00010 2.10763 A19 1.56611 -0.00005 0.00000 -0.00169 -0.00169 1.56442 A20 1.87411 -0.00005 0.00000 0.00145 0.00144 1.87555 A21 1.73514 0.00006 0.00000 0.00161 0.00162 1.73675 A22 2.19921 -0.00001 0.00000 -0.00057 -0.00057 2.19864 A23 2.10189 0.00002 0.00000 0.00005 0.00005 2.10193 A24 1.86741 0.00002 0.00000 -0.00003 -0.00002 1.86738 A25 1.87622 0.00001 0.00000 -0.00144 -0.00145 1.87476 A26 1.56243 0.00009 0.00000 0.00120 0.00121 1.56364 A27 1.74287 -0.00009 0.00000 -0.00365 -0.00364 1.73923 A28 2.19906 -0.00008 0.00000 0.00008 0.00008 2.19913 A29 1.86700 0.00002 0.00000 0.00018 0.00018 1.86718 A30 2.09971 0.00005 0.00000 0.00159 0.00159 2.10130 A31 1.92430 -0.00010 0.00000 0.00005 0.00005 1.92435 A32 1.87281 -0.00008 0.00000 0.00009 0.00009 1.87290 A33 1.98155 0.00008 0.00000 -0.00036 -0.00036 1.98119 A34 1.85602 -0.00001 0.00000 -0.00114 -0.00114 1.85488 A35 1.91973 0.00005 0.00000 0.00040 0.00040 1.92013 A36 1.90453 0.00004 0.00000 0.00091 0.00091 1.90544 A37 1.98086 -0.00013 0.00000 0.00034 0.00034 1.98119 A38 1.92591 -0.00008 0.00000 -0.00199 -0.00199 1.92392 A39 1.87373 0.00005 0.00000 -0.00071 -0.00071 1.87302 A40 1.91942 0.00013 0.00000 0.00113 0.00113 1.92055 A41 1.90474 0.00004 0.00000 0.00044 0.00044 1.90518 A42 1.85420 0.00000 0.00000 0.00082 0.00082 1.85502 A43 1.90324 0.00000 0.00000 0.00002 0.00002 1.90326 A44 2.35359 0.00001 0.00000 -0.00005 -0.00005 2.35354 A45 2.02635 -0.00001 0.00000 0.00003 0.00003 2.02638 A46 1.90344 -0.00005 0.00000 -0.00018 -0.00018 1.90326 A47 2.35338 0.00002 0.00000 0.00017 0.00017 2.35355 A48 2.02636 0.00004 0.00000 0.00001 0.00001 2.02636 A49 1.88352 0.00001 0.00000 -0.00006 -0.00006 1.88345 D1 -1.19702 0.00002 0.00000 0.00116 0.00116 -1.19586 D2 -2.94828 0.00000 0.00000 0.00040 0.00040 -2.94788 D3 0.59805 -0.00008 0.00000 0.00188 0.00188 0.59993 D4 1.77814 -0.00004 0.00000 0.00038 0.00038 1.77852 D5 0.02689 -0.00006 0.00000 -0.00038 -0.00038 0.02651 D6 -2.70997 -0.00014 0.00000 0.00111 0.00110 -2.70887 D7 0.00077 -0.00011 0.00000 -0.00150 -0.00150 -0.00073 D8 2.97379 -0.00009 0.00000 -0.00083 -0.00083 2.97296 D9 -2.97498 -0.00005 0.00000 -0.00076 -0.00076 -2.97574 D10 -0.00197 -0.00003 0.00000 -0.00009 -0.00009 -0.00206 D11 -1.18665 -0.00013 0.00000 -0.00603 -0.00603 -1.19267 D12 1.04593 -0.00018 0.00000 -0.00696 -0.00696 1.03897 D13 2.98751 -0.00014 0.00000 -0.00590 -0.00590 2.98161 D14 0.92896 -0.00005 0.00000 -0.00581 -0.00581 0.92315 D15 -3.12165 -0.00009 0.00000 -0.00674 -0.00674 -3.12839 D16 -1.18007 -0.00006 0.00000 -0.00568 -0.00568 -1.18575 D17 2.98692 0.00017 0.00000 -0.00368 -0.00368 2.98325 D18 -1.06369 0.00012 0.00000 -0.00460 -0.00461 -1.06830 D19 0.87789 0.00016 0.00000 -0.00355 -0.00355 0.87434 D20 -0.56855 0.00003 0.00000 -0.00468 -0.00468 -0.57323 D21 -2.73190 0.00001 0.00000 -0.00487 -0.00487 -2.73677 D22 1.53780 0.00003 0.00000 -0.00440 -0.00440 1.53340 D23 1.15441 0.00000 0.00000 -0.00295 -0.00295 1.15146 D24 -1.00894 -0.00001 0.00000 -0.00314 -0.00315 -1.01208 D25 -3.02242 0.00000 0.00000 -0.00268 -0.00268 -3.02510 D26 2.95939 -0.00001 0.00000 -0.00281 -0.00281 2.95658 D27 0.79604 -0.00003 0.00000 -0.00301 -0.00301 0.79304 D28 -1.21744 -0.00001 0.00000 -0.00254 -0.00254 -1.21998 D29 1.19544 0.00006 0.00000 0.00158 0.00157 1.19701 D30 -1.77705 0.00006 0.00000 0.00102 0.00102 -1.77603 D31 2.95319 -0.00009 0.00000 -0.00201 -0.00200 2.95119 D32 -0.01929 -0.00010 0.00000 -0.00256 -0.00256 -0.02184 D33 -0.60091 -0.00012 0.00000 0.00102 0.00102 -0.59988 D34 2.70980 -0.00012 0.00000 0.00047 0.00047 2.71026 D35 -1.02643 -0.00006 0.00000 -0.00681 -0.00680 -1.03323 D36 1.20503 -0.00011 0.00000 -0.00659 -0.00659 1.19844 D37 -2.97133 -0.00005 0.00000 -0.00508 -0.00508 -2.97641 D38 3.13867 0.00006 0.00000 -0.00355 -0.00354 3.13512 D39 -0.91306 0.00001 0.00000 -0.00333 -0.00333 -0.91639 D40 1.19376 0.00007 0.00000 -0.00182 -0.00182 1.19195 D41 1.08011 0.00014 0.00000 -0.00527 -0.00527 1.07484 D42 -2.97161 0.00009 0.00000 -0.00506 -0.00506 -2.97667 D43 -0.86479 0.00015 0.00000 -0.00354 -0.00355 -0.86834 D44 2.74187 0.00006 0.00000 -0.00374 -0.00374 2.73813 D45 -1.52703 -0.00004 0.00000 -0.00501 -0.00501 -1.53204 D46 0.57885 0.00001 0.00000 -0.00403 -0.00403 0.57481 D47 1.01328 0.00005 0.00000 -0.00188 -0.00188 1.01140 D48 3.02757 -0.00006 0.00000 -0.00315 -0.00315 3.02442 D49 -1.14974 -0.00001 0.00000 -0.00217 -0.00217 -1.15191 D50 -0.79331 0.00004 0.00000 -0.00180 -0.00180 -0.79511 D51 1.22098 -0.00006 0.00000 -0.00307 -0.00307 1.21791 D52 -2.95633 -0.00001 0.00000 -0.00209 -0.00209 -2.95842 D53 -0.01117 0.00018 0.00000 0.00795 0.00795 -0.00322 D54 -1.80193 0.00010 0.00000 0.00749 0.00749 -1.79444 D55 1.84752 0.00009 0.00000 0.00333 0.00333 1.85085 D56 1.78284 0.00006 0.00000 0.00661 0.00661 1.78945 D57 -0.00792 -0.00002 0.00000 0.00615 0.00615 -0.00177 D58 -2.64166 -0.00002 0.00000 0.00199 0.00199 -2.63967 D59 -1.86046 0.00012 0.00000 0.00556 0.00555 -1.85490 D60 2.63197 0.00004 0.00000 0.00510 0.00510 2.63706 D61 -0.00177 0.00004 0.00000 0.00093 0.00093 -0.00084 D62 -1.93498 -0.00001 0.00000 -0.00114 -0.00113 -1.93611 D63 1.20858 0.00001 0.00000 0.00187 0.00188 1.21046 D64 2.68538 0.00001 0.00000 -0.00012 -0.00012 2.68526 D65 -0.45424 0.00003 0.00000 0.00288 0.00288 -0.45136 D66 0.01189 -0.00004 0.00000 0.00107 0.00107 0.01296 D67 -3.12773 -0.00002 0.00000 0.00408 0.00408 -3.12365 D68 1.94321 -0.00005 0.00000 -0.00561 -0.00562 1.93759 D69 -1.20320 0.00000 0.00000 -0.00471 -0.00471 -1.20791 D70 -0.00890 -0.00003 0.00000 -0.00265 -0.00264 -0.01154 D71 3.12788 0.00002 0.00000 -0.00174 -0.00174 3.12614 D72 -2.67731 0.00001 0.00000 -0.00603 -0.00603 -2.68335 D73 0.45946 0.00006 0.00000 -0.00513 -0.00513 0.45434 D74 -0.00677 0.00003 0.00000 0.00564 0.00564 -0.00113 D75 2.16010 -0.00006 0.00000 0.00414 0.00414 2.16424 D76 -2.09555 0.00003 0.00000 0.00602 0.00602 -2.08953 D77 -2.17228 0.00006 0.00000 0.00553 0.00554 -2.16674 D78 -0.00541 -0.00003 0.00000 0.00404 0.00403 -0.00137 D79 2.02213 0.00006 0.00000 0.00591 0.00591 2.02804 D80 2.08113 0.00001 0.00000 0.00616 0.00616 2.08729 D81 -2.03518 -0.00008 0.00000 0.00466 0.00466 -2.03052 D82 -0.00764 0.00001 0.00000 0.00653 0.00653 -0.00111 D83 -0.01745 0.00002 0.00000 -0.00273 -0.00273 -0.02018 D84 3.12258 0.00000 0.00000 -0.00510 -0.00510 3.11748 D85 0.01634 0.00000 0.00000 0.00331 0.00331 0.01965 D86 -3.12145 -0.00003 0.00000 0.00260 0.00259 -3.11885 Item Value Threshold Converged? Maximum Force 0.001274 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.017295 0.001800 NO RMS Displacement 0.004152 0.001200 NO Predicted change in Energy=-1.186507D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337019 -0.693503 -0.647767 2 6 0 -1.404315 -1.352912 0.151778 3 6 0 -1.396773 1.357943 0.151071 4 6 0 -2.332612 0.703105 -0.648293 5 1 0 -2.947259 -1.248486 -1.374698 6 1 0 -2.938045 1.260908 -1.377133 7 6 0 0.261547 -0.706049 -1.080668 8 1 0 -0.098630 -1.344881 -1.890537 9 6 0 0.267292 0.704014 -1.078072 10 1 0 -0.086112 1.349194 -1.885965 11 1 0 -1.237162 2.443680 0.047517 12 1 0 -1.247785 -2.439076 0.048358 13 6 0 -0.997039 0.763702 1.456518 14 1 0 0.013736 1.146441 1.765131 15 1 0 -1.725274 1.135503 2.230930 16 6 0 -1.000249 -0.758504 1.457298 17 1 0 0.009166 -1.145634 1.764871 18 1 0 -1.729231 -1.126164 2.232948 19 6 0 1.391163 -1.147136 -0.218291 20 6 0 1.399903 1.132462 -0.213014 21 8 0 2.044706 -0.011039 0.300595 22 8 0 1.849601 -2.228628 0.113310 23 8 0 1.865723 2.208860 0.124793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394284 0.000000 3 C 2.393874 2.710865 0.000000 4 C 1.396615 2.393544 1.394127 0.000000 5 H 1.099467 2.172949 3.394915 2.171212 0.000000 6 H 2.170928 3.394399 2.172634 1.099500 2.509412 7 C 2.634408 2.170818 2.920149 2.983677 3.267587 8 H 2.641809 2.424031 3.627478 3.275377 2.896561 9 C 2.986746 2.921942 2.169683 2.635187 3.772741 10 H 3.282122 3.632001 2.422276 2.645000 3.898140 11 H 3.396325 3.801700 1.102282 2.171121 4.310362 12 H 2.172106 1.102248 3.801329 3.396391 2.516108 13 C 2.889119 2.519578 1.488994 2.493523 3.983471 14 H 3.838427 3.295534 2.153940 3.395072 4.935756 15 H 3.465024 3.258542 2.117359 2.974181 4.491904 16 C 2.494490 1.490293 2.518494 2.888773 3.471474 17 H 3.395560 2.154753 3.293769 3.837333 4.313689 18 H 2.975755 2.118550 3.258148 3.465811 3.809680 19 C 3.780155 2.827365 3.766223 4.180287 4.491041 20 C 4.181835 3.764810 2.829275 3.782260 5.090799 21 O 4.534828 3.703851 3.706784 4.535561 5.409029 22 O 4.523675 3.369915 4.837754 5.163914 5.117100 23 O 5.165617 4.835297 3.371740 4.526697 6.112815 6 7 8 9 10 6 H 0.000000 7 C 3.767519 0.000000 8 H 3.887930 1.092576 0.000000 9 C 3.267070 1.410078 2.234272 0.000000 10 H 2.898314 2.234591 2.694108 1.092630 0.000000 11 H 2.514276 3.666023 4.405168 2.560619 2.502232 12 H 4.310323 2.560501 2.505421 3.666514 4.409317 13 C 3.470489 3.190850 4.056605 2.833063 3.513514 14 H 4.312764 3.404659 4.425294 2.888570 3.658084 15 H 3.808498 4.278488 5.077871 3.886644 4.436366 16 C 3.983350 2.834811 3.516356 3.189627 4.056531 17 H 4.934540 2.890333 3.662422 3.401493 4.422878 18 H 4.493554 3.888411 4.439575 4.277676 5.078649 19 C 5.087596 1.488047 2.248331 2.330036 3.345914 20 C 4.493269 2.329979 3.346179 1.488188 2.248106 21 O 5.409291 2.360208 3.342767 2.360345 3.342404 22 O 6.108996 2.503147 2.931214 3.538854 4.532648 23 O 5.121580 3.538815 4.533136 2.503284 2.931183 11 12 13 14 15 11 H 0.000000 12 H 4.882768 0.000000 13 C 2.205736 3.507646 0.000000 14 H 2.489532 4.170694 1.124010 0.000000 15 H 2.591693 4.215357 1.126178 1.800346 0.000000 16 C 3.506793 2.206969 1.522209 2.179850 2.170584 17 H 4.169630 2.489847 2.180159 2.292080 2.903288 18 H 4.214502 2.593832 2.170378 2.901986 2.261672 19 C 4.457882 2.950299 3.487091 3.330431 4.573982 20 C 2.956566 4.453589 2.944258 2.415515 3.967317 21 O 4.106136 4.098718 3.344936 2.758526 4.387882 22 O 5.600259 3.105207 4.342995 4.182106 5.346160 23 O 3.112717 5.594917 3.472375 2.692452 4.299206 16 17 18 19 20 16 C 0.000000 17 H 1.124005 0.000000 18 H 1.126153 1.800416 0.000000 19 C 2.945757 2.417200 3.968107 0.000000 20 C 3.482302 3.322033 4.568982 2.279621 0.000000 21 O 3.341918 2.752242 4.384073 1.409638 1.409666 22 O 3.476955 2.699580 4.303060 1.220553 3.406706 23 O 4.335276 4.170048 5.337640 3.406703 1.220547 21 22 23 21 O 0.000000 22 O 2.234020 0.000000 23 O 2.234031 4.437533 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305465 0.703055 -0.661599 2 6 0 1.368611 1.356261 0.138185 3 6 0 1.372571 -1.354588 0.129886 4 6 0 2.306985 -0.693552 -0.666037 5 1 0 2.914583 1.262654 -1.385927 6 1 0 2.916019 -1.246739 -1.395394 7 6 0 -0.292389 0.705803 -1.098921 8 1 0 0.066454 1.348423 -1.906382 9 6 0 -0.292156 -0.704274 -1.100278 10 1 0 0.065358 -1.345684 -1.909363 11 1 0 1.217744 -2.440698 0.023023 12 1 0 1.207652 2.442039 0.037533 13 6 0 0.968096 -0.765708 1.436302 14 1 0 -0.041571 -1.153591 1.742108 15 1 0 1.696581 -1.136590 2.210920 16 6 0 0.964846 0.756490 1.441343 17 1 0 -0.046724 1.138475 1.748265 18 1 0 1.690939 1.125060 2.219267 19 6 0 -1.425334 1.139680 -0.237254 20 6 0 -1.424412 -1.139941 -0.238365 21 8 0 -2.074935 -0.000627 0.277332 22 8 0 -1.888920 2.218286 0.096583 23 8 0 -1.886236 -2.219246 0.095631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201037 0.8808221 0.6753944 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5629922582 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) = -0.504171079135E-01 A.U. after 13 cycles Convg = 0.9436D-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 -0.000131668 -0.000097456 0.000050575 2 6 0.000175172 0.000132938 0.000319698 3 6 -0.000077998 0.000467324 -0.000294319 4 6 -0.000340964 -0.000031603 -0.000260629 5 1 0.000060997 0.000007306 -0.000073440 6 1 -0.000011618 0.000002924 -0.000016174 7 6 -0.000032549 -0.000058068 -0.000025431 8 1 0.000030389 -0.000008855 -0.000001551 9 6 -0.000087592 0.000065547 -0.000019670 10 1 0.000019532 -0.000043856 -0.000012435 11 1 0.000130064 0.000023712 0.000020748 12 1 0.000004437 0.000026828 0.000075489 13 6 0.000204665 -0.000307364 0.000452900 14 1 0.000025752 0.000001077 0.000031616 15 1 -0.000008759 -0.000044165 0.000041561 16 6 -0.000072159 -0.000162878 -0.000296936 17 1 0.000003797 0.000032127 -0.000020462 18 1 -0.000000985 0.000003792 -0.000031557 19 6 0.000094055 -0.000058460 -0.000022720 20 6 0.000045422 0.000020091 0.000044402 21 8 0.000088856 0.000036001 -0.000076551 22 8 -0.000077327 0.000036868 0.000082361 23 8 -0.000041519 -0.000043830 0.000032526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467324 RMS 0.000134673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000556301 RMS 0.000071378 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 10 15 21 24 26 27 33 34 36 37 38 39 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08540 -0.00205 0.00372 0.00667 0.00834 Eigenvalues --- 0.01168 0.01197 0.01451 0.01903 0.02157 Eigenvalues --- 0.02423 0.02461 0.02749 0.03063 0.03184 Eigenvalues --- 0.03360 0.03482 0.03612 0.03738 0.03857 Eigenvalues --- 0.03910 0.04298 0.04388 0.04914 0.05633 Eigenvalues --- 0.06168 0.06458 0.06669 0.07000 0.08254 Eigenvalues --- 0.09303 0.10739 0.11128 0.11376 0.12512 Eigenvalues --- 0.13031 0.13680 0.15821 0.16626 0.22238 Eigenvalues --- 0.25047 0.29773 0.30890 0.32976 0.34116 Eigenvalues --- 0.35006 0.37485 0.39455 0.39677 0.39748 Eigenvalues --- 0.40028 0.40424 0.40605 0.40859 0.41086 Eigenvalues --- 0.43904 0.45368 0.50340 0.51547 0.55449 Eigenvalues --- 0.86402 0.96565 0.97536 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D64 D6 1 0.58999 0.58285 -0.13914 0.12464 -0.12349 R13 D60 D34 D3 D46 1 -0.11957 0.11732 0.11387 -0.11150 -0.10996 RFO step: Lambda0=1.167168612D-09 Lambda=-2.05490279D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07519150 RMS(Int)= 0.00250262 Iteration 2 RMS(Cart)= 0.00318848 RMS(Int)= 0.00057194 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00057193 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63482 0.00017 0.00000 0.01106 0.01141 2.64623 R2 2.63922 0.00012 0.00000 -0.00222 -0.00154 2.63768 R3 2.07769 0.00001 0.00000 -0.00031 -0.00031 2.07738 R4 4.10225 0.00002 0.00000 -0.05924 -0.05934 4.04291 R5 2.08295 -0.00003 0.00000 0.00016 0.00016 2.08311 R6 2.81625 -0.00032 0.00000 -0.01509 -0.01538 2.80087 R7 2.63452 0.00037 0.00000 0.01342 0.01371 2.64822 R8 4.10011 0.00003 0.00000 0.04177 0.04173 4.14184 R9 2.08301 0.00004 0.00000 -0.00086 -0.00086 2.08216 R10 2.81379 0.00056 0.00000 0.03096 0.03088 2.84467 R11 2.07775 0.00002 0.00000 -0.00036 -0.00036 2.07740 R12 2.06467 0.00000 0.00000 0.00120 0.00120 2.06587 R13 2.66466 0.00008 0.00000 0.00644 0.00621 2.67087 R14 2.81200 0.00007 0.00000 0.00707 0.00710 2.81911 R15 2.06477 -0.00002 0.00000 -0.00289 -0.00289 2.06188 R16 2.81227 0.00006 0.00000 -0.00295 -0.00299 2.80928 R17 2.12407 0.00003 0.00000 0.00009 0.00009 2.12416 R18 2.12817 0.00002 0.00000 -0.00105 -0.00105 2.12712 R19 2.87656 -0.00006 0.00000 0.00192 0.00148 2.87804 R20 2.12406 -0.00001 0.00000 -0.00109 -0.00109 2.12297 R21 2.12812 -0.00002 0.00000 0.00046 0.00046 2.12858 R22 2.66383 0.00001 0.00000 -0.00117 -0.00115 2.66268 R23 2.30651 -0.00004 0.00000 -0.00081 -0.00081 2.30570 R24 2.66388 -0.00002 0.00000 0.00047 0.00044 2.66433 R25 2.30650 -0.00005 0.00000 -0.00061 -0.00061 2.30589 A1 2.06127 0.00006 0.00000 -0.00043 -0.00102 2.06024 A2 2.10796 -0.00002 0.00000 -0.00144 -0.00117 2.10679 A3 2.10165 -0.00004 0.00000 0.00129 0.00159 2.10325 A4 1.61767 0.00001 0.00000 0.02946 0.02934 1.64700 A5 2.10276 -0.00001 0.00000 0.00141 0.00158 2.10435 A6 2.08873 0.00009 0.00000 -0.01127 -0.01243 2.07630 A7 1.70257 0.00000 0.00000 -0.01381 -0.01317 1.68939 A8 1.74206 0.00000 0.00000 0.02123 0.02079 1.76285 A9 2.02275 -0.00008 0.00000 -0.00475 -0.00450 2.01825 A10 1.61926 0.00005 0.00000 -0.01339 -0.01360 1.60567 A11 2.10133 0.00004 0.00000 0.01101 0.01116 2.11249 A12 2.08915 -0.00005 0.00000 0.00868 0.00793 2.09708 A13 1.70378 0.00000 0.00000 -0.00587 -0.00526 1.69852 A14 1.74213 -0.00010 0.00000 -0.01711 -0.01763 1.72450 A15 2.02260 0.00003 0.00000 -0.00506 -0.00516 2.01744 A16 2.06191 -0.00014 0.00000 -0.00426 -0.00492 2.05700 A17 2.10115 0.00007 0.00000 0.00553 0.00584 2.10699 A18 2.10763 0.00007 0.00000 -0.00161 -0.00128 2.10636 A19 1.56442 0.00001 0.00000 -0.00696 -0.00618 1.55824 A20 1.87555 0.00001 0.00000 0.01610 0.01425 1.88980 A21 1.73675 -0.00003 0.00000 0.01832 0.01916 1.75591 A22 2.19864 0.00002 0.00000 0.00396 0.00390 2.20254 A23 2.10193 0.00000 0.00000 -0.01105 -0.01124 2.09069 A24 1.86738 -0.00001 0.00000 -0.00613 -0.00612 1.86127 A25 1.87476 0.00001 0.00000 -0.01658 -0.01838 1.85638 A26 1.56364 -0.00001 0.00000 -0.00735 -0.00640 1.55723 A27 1.73923 0.00001 0.00000 -0.02934 -0.02851 1.71072 A28 2.19913 0.00002 0.00000 0.01265 0.01228 2.21141 A29 1.86718 -0.00004 0.00000 0.00251 0.00204 1.86923 A30 2.10130 0.00001 0.00000 0.01128 0.01064 2.11193 A31 1.92435 0.00004 0.00000 0.00079 0.00138 1.92573 A32 1.87290 0.00005 0.00000 0.01195 0.01271 1.88561 A33 1.98119 -0.00008 0.00000 -0.00190 -0.00412 1.97707 A34 1.85488 -0.00001 0.00000 -0.00233 -0.00270 1.85218 A35 1.92013 0.00000 0.00000 -0.00365 -0.00325 1.91688 A36 1.90544 0.00000 0.00000 -0.00461 -0.00368 1.90175 A37 1.98119 0.00013 0.00000 -0.00184 -0.00457 1.97663 A38 1.92392 -0.00004 0.00000 0.00893 0.00992 1.93384 A39 1.87302 -0.00005 0.00000 -0.00475 -0.00411 1.86890 A40 1.92055 -0.00006 0.00000 -0.00573 -0.00526 1.91529 A41 1.90518 -0.00003 0.00000 -0.00447 -0.00334 1.90185 A42 1.85502 0.00003 0.00000 0.00845 0.00804 1.86305 A43 1.90326 0.00001 0.00000 0.00254 0.00220 1.90546 A44 2.35354 0.00001 0.00000 -0.00236 -0.00223 2.35131 A45 2.02638 -0.00001 0.00000 -0.00023 -0.00008 2.02629 A46 1.90326 0.00004 0.00000 0.00100 0.00048 1.90374 A47 2.35355 -0.00001 0.00000 0.00060 0.00076 2.35431 A48 2.02636 -0.00003 0.00000 -0.00167 -0.00150 2.02486 A49 1.88345 0.00000 0.00000 -0.00101 -0.00149 1.88197 D1 -1.19586 0.00000 0.00000 -0.00374 -0.00314 -1.19900 D2 -2.94788 -0.00001 0.00000 -0.00568 -0.00588 -2.95375 D3 0.59993 0.00002 0.00000 0.03651 0.03599 0.63592 D4 1.77852 -0.00003 0.00000 -0.00756 -0.00697 1.77156 D5 0.02651 -0.00004 0.00000 -0.00949 -0.00971 0.01680 D6 -2.70887 -0.00001 0.00000 0.03269 0.03216 -2.67671 D7 -0.00073 0.00002 0.00000 0.01607 0.01601 0.01528 D8 2.97296 0.00001 0.00000 0.01363 0.01354 2.98649 D9 -2.97574 0.00005 0.00000 0.02014 0.02011 -2.95564 D10 -0.00206 0.00004 0.00000 0.01771 0.01763 0.01558 D11 -1.19267 0.00002 0.00000 -0.08658 -0.08673 -1.27940 D12 1.03897 0.00004 0.00000 -0.08125 -0.08159 0.95738 D13 2.98161 0.00003 0.00000 -0.07569 -0.07581 2.90579 D14 0.92315 0.00001 0.00000 -0.08160 -0.08165 0.84150 D15 -3.12839 0.00003 0.00000 -0.07628 -0.07651 3.07828 D16 -1.18575 0.00002 0.00000 -0.07072 -0.07073 -1.25649 D17 2.98325 -0.00007 0.00000 -0.08509 -0.08498 2.89826 D18 -1.06830 -0.00005 0.00000 -0.07977 -0.07985 -1.14814 D19 0.87434 -0.00007 0.00000 -0.07420 -0.07407 0.80027 D20 -0.57323 -0.00002 0.00000 -0.11267 -0.11282 -0.68605 D21 -2.73677 -0.00001 0.00000 -0.11067 -0.11017 -2.84694 D22 1.53340 -0.00001 0.00000 -0.12270 -0.12260 1.41080 D23 1.15146 0.00002 0.00000 -0.06804 -0.06915 1.08230 D24 -1.01208 0.00002 0.00000 -0.06605 -0.06650 -1.07859 D25 -3.02510 0.00003 0.00000 -0.07808 -0.07893 -3.10403 D26 2.95658 -0.00001 0.00000 -0.07384 -0.07446 2.88212 D27 0.79304 0.00000 0.00000 -0.07185 -0.07181 0.72123 D28 -1.21998 0.00001 0.00000 -0.08387 -0.08424 -1.30422 D29 1.19701 -0.00004 0.00000 -0.01107 -0.01162 1.18539 D30 -1.77603 -0.00002 0.00000 -0.00934 -0.00986 -1.78589 D31 2.95119 -0.00001 0.00000 -0.02431 -0.02443 2.92676 D32 -0.02184 0.00001 0.00000 -0.02258 -0.02267 -0.04452 D33 -0.59988 0.00005 0.00000 0.01528 0.01574 -0.58414 D34 2.71026 0.00007 0.00000 0.01701 0.01750 2.72777 D35 -1.03323 -0.00002 0.00000 -0.08023 -0.07967 -1.11290 D36 1.19844 0.00001 0.00000 -0.07341 -0.07309 1.12535 D37 -2.97641 0.00002 0.00000 -0.06608 -0.06573 -3.04214 D38 3.13512 -0.00007 0.00000 -0.08815 -0.08790 3.04722 D39 -0.91639 -0.00004 0.00000 -0.08133 -0.08132 -0.99771 D40 1.19195 -0.00003 0.00000 -0.07400 -0.07396 1.11799 D41 1.07484 -0.00008 0.00000 -0.07713 -0.07707 0.99777 D42 -2.97667 -0.00005 0.00000 -0.07031 -0.07049 -3.04716 D43 -0.86834 -0.00004 0.00000 -0.06297 -0.06313 -0.93146 D44 2.73813 -0.00003 0.00000 -0.09767 -0.09814 2.63999 D45 -1.53204 0.00001 0.00000 -0.09338 -0.09349 -1.62553 D46 0.57481 -0.00001 0.00000 -0.09208 -0.09190 0.48291 D47 1.01140 -0.00001 0.00000 -0.07381 -0.07339 0.93801 D48 3.02442 0.00002 0.00000 -0.06951 -0.06874 2.95568 D49 -1.15191 0.00001 0.00000 -0.06822 -0.06716 -1.21907 D50 -0.79511 0.00003 0.00000 -0.05632 -0.05654 -0.85165 D51 1.21791 0.00007 0.00000 -0.05202 -0.05189 1.16602 D52 -2.95842 0.00005 0.00000 -0.05073 -0.05030 -3.00872 D53 -0.00322 -0.00003 0.00000 0.09265 0.09256 0.08934 D54 -1.79444 -0.00004 0.00000 0.10979 0.11034 -1.68409 D55 1.85085 -0.00003 0.00000 0.05389 0.05413 1.90497 D56 1.78945 0.00000 0.00000 0.09846 0.09796 1.88740 D57 -0.00177 -0.00001 0.00000 0.11560 0.11574 0.11397 D58 -2.63967 0.00000 0.00000 0.05970 0.05952 -2.58015 D59 -1.85490 0.00001 0.00000 0.06800 0.06767 -1.78724 D60 2.63706 0.00000 0.00000 0.08514 0.08545 2.72251 D61 -0.00084 0.00000 0.00000 0.02924 0.02923 0.02839 D62 -1.93611 -0.00002 0.00000 -0.01801 -0.01660 -1.95271 D63 1.21046 -0.00005 0.00000 -0.00475 -0.00363 1.20683 D64 2.68526 -0.00001 0.00000 -0.01843 -0.01818 2.66707 D65 -0.45136 -0.00004 0.00000 -0.00517 -0.00521 -0.45657 D66 0.01296 -0.00002 0.00000 0.00491 0.00467 0.01762 D67 -3.12365 -0.00005 0.00000 0.01817 0.01763 -3.10602 D68 1.93759 0.00002 0.00000 -0.08325 -0.08449 1.85309 D69 -1.20791 0.00002 0.00000 -0.10649 -0.10753 -1.31544 D70 -0.01154 0.00002 0.00000 -0.05433 -0.05412 -0.06566 D71 3.12614 0.00002 0.00000 -0.07757 -0.07715 3.04899 D72 -2.68335 0.00002 0.00000 -0.10713 -0.10723 -2.79058 D73 0.45434 0.00002 0.00000 -0.13037 -0.13026 0.32408 D74 -0.00113 0.00000 0.00000 0.13211 0.13188 0.13075 D75 2.16424 0.00000 0.00000 0.13808 0.13751 2.30175 D76 -2.08953 -0.00001 0.00000 0.14244 0.14230 -1.94723 D77 -2.16674 0.00000 0.00000 0.13528 0.13556 -2.03118 D78 -0.00137 0.00000 0.00000 0.14125 0.14120 0.13982 D79 2.02804 -0.00001 0.00000 0.14561 0.14598 2.17403 D80 2.08729 0.00002 0.00000 0.14282 0.14274 2.23003 D81 -2.03052 0.00002 0.00000 0.14879 0.14838 -1.88214 D82 -0.00111 0.00001 0.00000 0.15315 0.15317 0.15206 D83 -0.02018 0.00003 0.00000 -0.03901 -0.03853 -0.05871 D84 3.11748 0.00006 0.00000 -0.04948 -0.04880 3.06869 D85 0.01965 -0.00003 0.00000 0.05729 0.05684 0.07650 D86 -3.11885 -0.00003 0.00000 0.07564 0.07500 -3.04386 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.337641 0.001800 NO RMS Displacement 0.075090 0.001200 NO Predicted change in Energy=-6.069031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343971 -0.672195 -0.669211 2 6 0 -1.405862 -1.353735 0.115876 3 6 0 -1.387286 1.354528 0.177707 4 6 0 -2.341883 0.723077 -0.630921 5 1 0 -2.949423 -1.209140 -1.413241 6 1 0 -2.955587 1.305076 -1.333152 7 6 0 0.273192 -0.716699 -1.046906 8 1 0 -0.032231 -1.404744 -1.839633 9 6 0 0.255690 0.694945 -1.114354 10 1 0 -0.154119 1.304235 -1.921398 11 1 0 -1.202336 2.437794 0.097976 12 1 0 -1.249372 -2.437401 -0.011868 13 6 0 -0.941407 0.711698 1.463785 14 1 0 0.113368 1.014807 1.706849 15 1 0 -1.582460 1.115944 2.296047 16 6 0 -1.051670 -0.807208 1.447282 17 1 0 -0.095311 -1.261147 1.823326 18 1 0 -1.863586 -1.123132 2.161252 19 6 0 1.394694 -1.087025 -0.135545 20 6 0 1.384659 1.186368 -0.281330 21 8 0 2.009800 0.087180 0.342213 22 8 0 1.875864 -2.139962 0.249807 23 8 0 1.874573 2.280535 -0.053879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400323 0.000000 3 C 2.395855 2.709032 0.000000 4 C 1.395798 2.397287 1.401380 0.000000 5 H 1.099302 2.177541 3.397614 2.171311 0.000000 6 H 2.173590 3.401559 2.178235 1.099311 2.515499 7 C 2.644650 2.139416 2.923499 3.014069 3.280540 8 H 2.692705 2.390289 3.676877 3.364981 2.954671 9 C 2.970767 2.910552 2.191766 2.642325 3.740003 10 H 3.204637 3.575214 2.435051 2.605645 3.793284 11 H 3.400579 3.797029 1.101829 2.184059 4.316969 12 H 2.178577 1.102334 3.799170 3.400798 2.522428 13 C 2.903793 2.509699 1.505336 2.519773 3.999878 14 H 3.811842 3.232529 2.169250 3.402724 4.905261 15 H 3.545432 3.299036 2.140649 3.049297 4.586221 16 C 2.483507 1.482155 2.529341 2.885368 3.456242 17 H 3.408236 2.154415 3.349481 3.873959 4.315556 18 H 2.906137 2.108613 3.209379 3.381344 3.736769 19 C 3.799276 2.824440 3.714663 4.181372 4.529765 20 C 4.184183 3.794325 2.814724 3.771468 5.079759 21 O 4.533756 3.714056 3.629522 4.504276 5.418114 22 O 4.561353 3.377251 4.781717 5.173207 5.188020 23 O 5.185881 4.898774 3.398654 4.531794 6.107097 6 7 8 9 10 6 H 0.000000 7 C 3.820278 0.000000 8 H 4.018167 1.093209 0.000000 9 C 3.276039 1.413363 2.240006 0.000000 10 H 2.862561 2.243102 2.712953 1.091100 0.000000 11 H 2.530822 3.665892 4.459661 2.575482 2.541965 12 H 4.320081 2.519984 2.426631 3.645858 4.341167 13 C 3.497410 3.133550 4.027220 2.842555 3.525676 14 H 4.329473 3.256811 4.295691 2.842842 3.649588 15 H 3.884885 4.239971 5.085364 3.897033 4.456731 16 C 3.977116 2.825672 3.492867 3.244631 4.075757 17 H 4.972930 2.944562 3.666315 3.546753 4.539560 18 H 4.393122 3.875988 4.409110 4.304222 5.048012 19 C 5.106991 1.491807 2.245211 2.330411 3.362472 20 C 4.467455 2.333051 3.339124 1.486606 2.252011 21 O 5.380073 2.364674 3.340087 2.359633 3.359718 22 O 6.141414 2.505135 2.923548 3.538729 4.549447 23 O 5.091022 3.540330 4.517311 2.501896 2.925129 11 12 13 14 15 11 H 0.000000 12 H 4.876659 0.000000 13 C 2.216512 3.491306 0.000000 14 H 2.518817 4.090084 1.124057 0.000000 15 H 2.592932 4.250139 1.125621 1.798114 0.000000 16 C 3.517580 2.196755 1.522993 2.178170 2.168099 17 H 4.229008 2.466448 2.176527 2.288467 2.843526 18 H 4.168280 2.612855 2.168750 2.947136 2.260677 19 C 4.384456 2.971514 3.354196 3.074721 4.430480 20 C 2.898704 4.488032 2.946408 2.366109 3.930856 21 O 3.987839 4.137763 3.218318 2.513797 4.216652 22 O 5.518535 3.150246 4.188404 3.896400 5.171849 23 O 3.084666 5.658597 3.562906 2.793578 4.339298 16 17 18 19 20 16 C 0.000000 17 H 1.123429 0.000000 18 H 1.126396 1.805558 0.000000 19 C 2.927172 2.467307 3.986599 0.000000 20 C 3.591399 3.551087 4.674515 2.278085 0.000000 21 O 3.375457 2.905713 4.447120 1.409030 1.409902 22 O 3.432293 2.670919 4.321002 1.220122 3.404095 23 O 4.511158 4.466302 5.519565 3.402561 1.220226 21 22 23 21 O 0.000000 22 O 2.233078 0.000000 23 O 2.232932 4.430917 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.352013 0.495203 -0.725562 2 6 0 1.454791 1.291580 -0.003286 3 6 0 1.274031 -1.397288 0.272713 4 6 0 2.266343 -0.890009 -0.576905 5 1 0 2.990020 0.934350 -1.505666 6 1 0 2.845532 -1.561451 -1.226666 7 6 0 -0.257025 0.665200 -1.123301 8 1 0 0.090633 1.268683 -1.965945 9 6 0 -0.323906 -0.745872 -1.078617 10 1 0 0.050333 -1.440665 -1.832080 11 1 0 1.024740 -2.470533 0.277776 12 1 0 1.363699 2.369054 -0.217510 13 6 0 0.864824 -0.628909 1.500793 14 1 0 -0.206690 -0.848445 1.759954 15 1 0 1.478849 -1.003168 2.366776 16 6 0 1.065831 0.874623 1.364794 17 1 0 0.137596 1.413106 1.697223 18 1 0 1.893754 1.197409 2.056980 19 6 0 -1.356193 1.172847 -0.251744 20 6 0 -1.481947 -1.101499 -0.216951 21 8 0 -2.041439 0.079004 0.313334 22 8 0 -1.774261 2.279834 0.045741 23 8 0 -2.036928 -2.143037 0.093120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221892 0.8797151 0.6754373 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6231058346 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) = -0.493090200188E-01 A.U. after 16 cycles Convg = 0.2863D-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 0.001837444 0.000539313 0.000225157 2 6 -0.002025818 -0.001416977 -0.006381788 3 6 0.002297035 -0.008497224 0.004528838 4 6 0.005929822 0.001313501 0.005841630 5 1 -0.000074758 0.000014949 0.000177144 6 1 0.000145558 -0.000115182 0.000244361 7 6 -0.000379594 0.001064857 0.001547304 8 1 0.000015557 0.000747482 -0.000735625 9 6 -0.002695022 -0.000848244 0.004123410 10 1 0.001436650 -0.000513998 -0.001317002 11 1 -0.001040417 -0.000597627 0.000051884 12 1 -0.000977576 -0.000484322 -0.000461038 13 6 -0.004831448 0.003873757 -0.008375029 14 1 -0.000810354 0.000730546 -0.000256964 15 1 -0.000390611 0.000543326 -0.001383124 16 6 0.001440235 0.004624750 0.004416990 17 1 0.000141453 -0.000414900 -0.000271577 18 1 0.000401254 -0.000393181 0.000688376 19 6 -0.000346900 0.000823805 -0.001263962 20 6 -0.000239658 -0.000393158 -0.001925118 21 8 0.001116010 -0.000886715 -0.001456150 22 8 -0.000273288 -0.000781009 0.000824102 23 8 -0.000675578 0.001066249 0.001158180 ------------------------------------------------------------------- Cartesian Forces: Max 0.008497224 RMS 0.002488396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011355668 RMS 0.001354714 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 10 16 19 28 35 36 40 41 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 --- -0.08531 0.00173 0.00334 0.00562 0.00810 Eigenvalues --- 0.01132 0.01180 0.01460 0.01890 0.02148 Eigenvalues --- 0.02371 0.02419 0.02746 0.03073 0.03149 Eigenvalues --- 0.03438 0.03476 0.03604 0.03767 0.03860 Eigenvalues --- 0.03939 0.04299 0.04435 0.04919 0.05652 Eigenvalues --- 0.06139 0.06550 0.06744 0.07035 0.08215 Eigenvalues --- 0.09206 0.10732 0.11135 0.11394 0.12497 Eigenvalues --- 0.13049 0.13710 0.15990 0.16636 0.22084 Eigenvalues --- 0.24960 0.30855 0.31564 0.32895 0.33988 Eigenvalues --- 0.35706 0.37854 0.39523 0.39681 0.39752 Eigenvalues --- 0.40047 0.40424 0.40612 0.40875 0.41075 Eigenvalues --- 0.44131 0.45620 0.50474 0.51970 0.55518 Eigenvalues --- 0.86663 0.96555 0.97551 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D6 D64 1 0.59391 0.57763 -0.13899 -0.12532 0.12401 R13 D60 D34 D3 R7 1 -0.12071 0.11540 0.11474 -0.11410 -0.11267 RFO step: Lambda0=3.749926858D-06 Lambda=-1.73813384D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04029683 RMS(Int)= 0.00079800 Iteration 2 RMS(Cart)= 0.00101996 RMS(Int)= 0.00016277 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00016277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64623 -0.00383 0.00000 -0.01049 -0.01038 2.63585 R2 2.63768 -0.00179 0.00000 0.00133 0.00155 2.63922 R3 2.07738 -0.00009 0.00000 0.00018 0.00018 2.07756 R4 4.04291 -0.00094 0.00000 0.03434 0.03431 4.07722 R5 2.08311 0.00039 0.00000 -0.00011 -0.00011 2.08300 R6 2.80087 0.00474 0.00000 0.01675 0.01662 2.81749 R7 2.64822 -0.00718 0.00000 -0.01604 -0.01594 2.63228 R8 4.14184 -0.00135 0.00000 -0.01636 -0.01635 4.12549 R9 2.08216 -0.00077 0.00000 0.00076 0.00076 2.08291 R10 2.84467 -0.01136 0.00000 -0.03200 -0.03202 2.81266 R11 2.07740 -0.00030 0.00000 0.00058 0.00058 2.07798 R12 2.06587 0.00006 0.00000 -0.00026 -0.00026 2.06560 R13 2.67087 -0.00192 0.00000 -0.00694 -0.00700 2.66387 R14 2.81911 -0.00085 0.00000 -0.00437 -0.00435 2.81475 R15 2.06188 0.00015 0.00000 0.00190 0.00190 2.06378 R16 2.80928 -0.00098 0.00000 0.00042 0.00039 2.80967 R17 2.12416 -0.00062 0.00000 0.00041 0.00041 2.12457 R18 2.12712 -0.00061 0.00000 0.00063 0.00063 2.12774 R19 2.87804 -0.00050 0.00000 -0.00108 -0.00126 2.87678 R20 2.12297 0.00020 0.00000 0.00022 0.00022 2.12320 R21 2.12858 0.00026 0.00000 -0.00019 -0.00019 2.12839 R22 2.66268 -0.00025 0.00000 0.00019 0.00022 2.66290 R23 2.30570 0.00083 0.00000 0.00079 0.00079 2.30648 R24 2.66433 0.00053 0.00000 0.00066 0.00067 2.66500 R25 2.30589 0.00090 0.00000 0.00068 0.00068 2.30657 A1 2.06024 -0.00132 0.00000 -0.00061 -0.00077 2.05947 A2 2.10679 0.00058 0.00000 0.00240 0.00248 2.10927 A3 2.10325 0.00075 0.00000 -0.00145 -0.00136 2.10189 A4 1.64700 -0.00005 0.00000 -0.01724 -0.01731 1.62970 A5 2.10435 0.00018 0.00000 -0.00094 -0.00082 2.10352 A6 2.07630 -0.00164 0.00000 0.00422 0.00388 2.08018 A7 1.68939 0.00002 0.00000 0.01195 0.01214 1.70153 A8 1.76285 0.00002 0.00000 -0.01138 -0.01151 1.75135 A9 2.01825 0.00146 0.00000 0.00398 0.00406 2.02230 A10 1.60567 -0.00087 0.00000 0.00262 0.00251 1.60818 A11 2.11249 -0.00043 0.00000 -0.00865 -0.00858 2.10391 A12 2.09708 0.00083 0.00000 -0.00069 -0.00082 2.09626 A13 1.69852 -0.00004 0.00000 0.00464 0.00480 1.70332 A14 1.72450 0.00177 0.00000 0.01046 0.01032 1.73482 A15 2.01744 -0.00068 0.00000 0.00296 0.00287 2.02032 A16 2.05700 0.00241 0.00000 0.00644 0.00627 2.06327 A17 2.10699 -0.00122 0.00000 -0.00630 -0.00622 2.10077 A18 2.10636 -0.00116 0.00000 0.00028 0.00037 2.10672 A19 1.55824 0.00011 0.00000 0.00512 0.00527 1.56351 A20 1.88980 -0.00063 0.00000 -0.00795 -0.00841 1.88139 A21 1.75591 0.00068 0.00000 -0.00577 -0.00549 1.75042 A22 2.20254 -0.00023 0.00000 -0.00452 -0.00451 2.19802 A23 2.09069 -0.00009 0.00000 0.00512 0.00514 2.09583 A24 1.86127 0.00025 0.00000 0.00369 0.00366 1.86493 A25 1.85638 0.00012 0.00000 0.01201 0.01159 1.86797 A26 1.55723 0.00053 0.00000 0.00547 0.00573 1.56297 A27 1.71072 -0.00013 0.00000 0.01438 0.01458 1.72530 A28 2.21141 -0.00067 0.00000 -0.00850 -0.00865 2.20276 A29 1.86923 0.00063 0.00000 0.00087 0.00062 1.86985 A30 2.11193 -0.00024 0.00000 -0.00663 -0.00679 2.10515 A31 1.92573 -0.00114 0.00000 -0.00322 -0.00310 1.92263 A32 1.88561 -0.00116 0.00000 -0.00848 -0.00828 1.87733 A33 1.97707 0.00160 0.00000 0.00495 0.00441 1.98147 A34 1.85218 0.00034 0.00000 0.00057 0.00045 1.85263 A35 1.91688 0.00018 0.00000 0.00202 0.00211 1.91898 A36 1.90175 0.00010 0.00000 0.00380 0.00406 1.90582 A37 1.97663 -0.00204 0.00000 0.00324 0.00252 1.97915 A38 1.93384 0.00046 0.00000 -0.00686 -0.00659 1.92725 A39 1.86890 0.00065 0.00000 0.00008 0.00023 1.86913 A40 1.91529 0.00117 0.00000 0.00567 0.00575 1.92104 A41 1.90185 0.00034 0.00000 0.00171 0.00207 1.90392 A42 1.86305 -0.00051 0.00000 -0.00434 -0.00446 1.85859 A43 1.90546 -0.00013 0.00000 -0.00130 -0.00157 1.90389 A44 2.35131 -0.00009 0.00000 0.00107 0.00119 2.35250 A45 2.02629 0.00021 0.00000 0.00036 0.00048 2.02677 A46 1.90374 -0.00051 0.00000 -0.00092 -0.00131 1.90243 A47 2.35431 0.00001 0.00000 0.00011 0.00022 2.35452 A48 2.02486 0.00050 0.00000 0.00125 0.00135 2.02622 A49 1.88197 -0.00020 0.00000 0.00174 0.00134 1.88331 D1 -1.19900 -0.00020 0.00000 -0.00100 -0.00090 -1.19990 D2 -2.95375 -0.00023 0.00000 -0.00428 -0.00440 -2.95816 D3 0.63592 -0.00059 0.00000 -0.02354 -0.02371 0.61221 D4 1.77156 -0.00007 0.00000 0.00113 0.00127 1.77283 D5 0.01680 -0.00010 0.00000 -0.00215 -0.00223 0.01457 D6 -2.67671 -0.00046 0.00000 -0.02141 -0.02153 -2.69825 D7 0.01528 -0.00033 0.00000 -0.00812 -0.00813 0.00715 D8 2.98649 -0.00025 0.00000 -0.00528 -0.00528 2.98122 D9 -2.95564 -0.00046 0.00000 -0.01065 -0.01068 -2.96632 D10 0.01558 -0.00037 0.00000 -0.00780 -0.00783 0.00775 D11 -1.27940 -0.00020 0.00000 0.04584 0.04579 -1.23361 D12 0.95738 -0.00055 0.00000 0.04112 0.04102 0.99839 D13 2.90579 -0.00020 0.00000 0.04007 0.03997 2.94576 D14 0.84150 -0.00002 0.00000 0.04361 0.04358 0.88509 D15 3.07828 -0.00037 0.00000 0.03889 0.03881 3.11709 D16 -1.25649 -0.00001 0.00000 0.03784 0.03777 -1.21872 D17 2.89826 0.00152 0.00000 0.04845 0.04844 2.94670 D18 -1.14814 0.00117 0.00000 0.04373 0.04367 -1.10447 D19 0.80027 0.00152 0.00000 0.04268 0.04263 0.84290 D20 -0.68605 0.00073 0.00000 0.06124 0.06112 -0.62493 D21 -2.84694 0.00036 0.00000 0.05664 0.05675 -2.79018 D22 1.41080 0.00036 0.00000 0.06539 0.06538 1.47618 D23 1.08230 0.00017 0.00000 0.03526 0.03490 1.11720 D24 -1.07859 -0.00021 0.00000 0.03067 0.03053 -1.04805 D25 -3.10403 -0.00021 0.00000 0.03942 0.03916 -3.06487 D26 2.88212 0.00066 0.00000 0.04415 0.04392 2.92603 D27 0.72123 0.00028 0.00000 0.03955 0.03955 0.76078 D28 -1.30422 0.00028 0.00000 0.04830 0.04818 -1.25604 D29 1.18539 0.00055 0.00000 0.00700 0.00692 1.19231 D30 -1.78589 0.00047 0.00000 0.00484 0.00473 -1.78116 D31 2.92676 -0.00010 0.00000 0.01287 0.01287 2.93963 D32 -0.04452 -0.00017 0.00000 0.01070 0.01068 -0.03384 D33 -0.58414 -0.00112 0.00000 -0.00666 -0.00651 -0.59065 D34 2.72777 -0.00120 0.00000 -0.00883 -0.00870 2.71907 D35 -1.11290 0.00012 0.00000 0.03928 0.03944 -1.07346 D36 1.12535 -0.00037 0.00000 0.03480 0.03491 1.16027 D37 -3.04214 -0.00054 0.00000 0.02995 0.03011 -3.01203 D38 3.04722 0.00071 0.00000 0.04705 0.04713 3.09434 D39 -0.99771 0.00021 0.00000 0.04257 0.04260 -0.95511 D40 1.11799 0.00005 0.00000 0.03772 0.03780 1.15578 D41 0.99777 0.00103 0.00000 0.04050 0.04055 1.03832 D42 -3.04716 0.00053 0.00000 0.03603 0.03603 -3.01113 D43 -0.93146 0.00037 0.00000 0.03117 0.03122 -0.90024 D44 2.63999 0.00089 0.00000 0.04683 0.04670 2.68669 D45 -1.62553 0.00002 0.00000 0.04097 0.04095 -1.58459 D46 0.48291 0.00036 0.00000 0.04301 0.04309 0.52600 D47 0.93801 0.00065 0.00000 0.03755 0.03766 0.97568 D48 2.95568 -0.00022 0.00000 0.03169 0.03191 2.98758 D49 -1.21907 0.00011 0.00000 0.03374 0.03405 -1.18501 D50 -0.85165 -0.00005 0.00000 0.02599 0.02592 -0.82572 D51 1.16602 -0.00092 0.00000 0.02012 0.02017 1.18619 D52 -3.00872 -0.00058 0.00000 0.02217 0.02231 -2.98641 D53 0.08934 0.00058 0.00000 -0.04561 -0.04562 0.04373 D54 -1.68409 0.00008 0.00000 -0.05890 -0.05870 -1.74280 D55 1.90497 0.00072 0.00000 -0.02458 -0.02449 1.88048 D56 1.88740 0.00009 0.00000 -0.04762 -0.04776 1.83964 D57 0.11397 -0.00041 0.00000 -0.06091 -0.06085 0.05311 D58 -2.58015 0.00023 0.00000 -0.02659 -0.02664 -2.60679 D59 -1.78724 -0.00004 0.00000 -0.03738 -0.03749 -1.82473 D60 2.72251 -0.00054 0.00000 -0.05067 -0.05058 2.67193 D61 0.02839 0.00010 0.00000 -0.01636 -0.01637 0.01202 D62 -1.95271 -0.00001 0.00000 -0.00411 -0.00377 -1.95648 D63 1.20683 -0.00003 0.00000 -0.01378 -0.01350 1.19333 D64 2.66707 -0.00052 0.00000 -0.00796 -0.00794 2.65914 D65 -0.45657 -0.00055 0.00000 -0.01763 -0.01767 -0.47424 D66 0.01762 -0.00034 0.00000 -0.01392 -0.01398 0.00364 D67 -3.10602 -0.00036 0.00000 -0.02359 -0.02372 -3.12973 D68 1.85309 0.00045 0.00000 0.06030 0.06001 1.91311 D69 -1.31544 0.00056 0.00000 0.08202 0.08178 -1.23366 D70 -0.06566 0.00020 0.00000 0.04168 0.04171 -0.02395 D71 3.04899 0.00031 0.00000 0.06339 0.06348 3.11247 D72 -2.79058 0.00095 0.00000 0.07436 0.07435 -2.71623 D73 0.32408 0.00106 0.00000 0.09607 0.09612 0.42019 D74 0.13075 -0.00034 0.00000 -0.06587 -0.06596 0.06478 D75 2.30175 -0.00033 0.00000 -0.06815 -0.06834 2.23341 D76 -1.94723 -0.00009 0.00000 -0.06919 -0.06927 -2.01650 D77 -2.03118 -0.00014 0.00000 -0.06678 -0.06671 -2.09789 D78 0.13982 -0.00013 0.00000 -0.06906 -0.06909 0.07074 D79 2.17403 0.00011 0.00000 -0.07011 -0.07002 2.10401 D80 2.23003 -0.00070 0.00000 -0.07074 -0.07075 2.15928 D81 -1.88214 -0.00069 0.00000 -0.07302 -0.07313 -1.95528 D82 0.15206 -0.00045 0.00000 -0.07406 -0.07406 0.07800 D83 -0.05871 0.00048 0.00000 0.03994 0.04006 -0.01865 D84 3.06869 0.00049 0.00000 0.04761 0.04776 3.11645 D85 0.07650 -0.00044 0.00000 -0.05026 -0.05034 0.02616 D86 -3.04386 -0.00052 0.00000 -0.06737 -0.06750 -3.11136 Item Value Threshold Converged? Maximum Force 0.011356 0.000450 NO RMS Force 0.001355 0.000300 NO Maximum Displacement 0.199279 0.001800 NO RMS Displacement 0.040316 0.001200 NO Predicted change in Energy=-1.016552D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337304 -0.684145 -0.658962 2 6 0 -1.406560 -1.355845 0.133560 3 6 0 -1.393400 1.353932 0.169120 4 6 0 -2.331838 0.712269 -0.635800 5 1 0 -2.944239 -1.226407 -1.398050 6 1 0 -2.940582 1.282485 -1.352352 7 6 0 0.268341 -0.712766 -1.064888 8 1 0 -0.064409 -1.373084 -1.869908 9 6 0 0.261022 0.696562 -1.094500 10 1 0 -0.119761 1.322865 -1.904095 11 1 0 -1.224849 2.439281 0.076801 12 1 0 -1.255356 -2.441864 0.020824 13 6 0 -0.972512 0.741444 1.458704 14 1 0 0.061336 1.087765 1.732946 15 1 0 -1.657589 1.134549 2.261142 16 6 0 -1.026822 -0.779911 1.455315 17 1 0 -0.043671 -1.201542 1.798830 18 1 0 -1.799270 -1.122521 2.199954 19 6 0 1.398050 -1.120303 -0.183815 20 6 0 1.392858 1.158361 -0.248157 21 8 0 2.043257 0.034444 0.301945 22 8 0 1.862188 -2.188746 0.180493 23 8 0 1.856443 2.246974 0.051575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394832 0.000000 3 C 2.393832 2.710043 0.000000 4 C 1.396617 2.392728 1.392944 0.000000 5 H 1.099395 2.174176 3.394006 2.171296 0.000000 6 H 2.170799 3.394399 2.171118 1.099620 2.509311 7 C 2.637230 2.157573 2.924962 2.995959 3.270397 8 H 2.665910 2.411545 3.655198 3.318577 2.921915 9 C 2.974448 2.915705 2.183113 2.633168 3.750153 10 H 3.239743 3.603245 2.433381 2.621962 3.838299 11 H 3.396276 3.799897 1.102231 2.171588 4.309148 12 H 2.173085 1.102274 3.801199 3.396840 2.518504 13 C 2.894731 2.518536 1.488393 2.497111 3.990136 14 H 3.822873 3.268636 2.152360 3.388101 4.918537 15 H 3.506660 3.285070 2.120019 3.004197 4.540844 16 C 2.489318 1.490952 2.518326 2.881394 3.466632 17 H 3.401352 2.157406 3.317856 3.850429 4.316707 18 H 2.941948 2.116282 3.228288 3.419296 3.777219 19 C 3.790628 2.832321 3.746812 4.180272 4.510110 20 C 4.180633 3.782020 2.824111 3.771289 5.081317 21 O 4.541919 3.723237 3.683654 4.525513 5.418011 22 O 4.539190 3.373521 4.811399 5.164502 5.149722 23 O 5.165640 4.861504 3.372362 4.513259 6.100192 6 7 8 9 10 6 H 0.000000 7 C 3.789571 0.000000 8 H 3.948707 1.093069 0.000000 9 C 3.264975 1.409658 2.233964 0.000000 10 H 2.874557 2.235773 2.696733 1.092106 0.000000 11 H 2.514835 3.669941 4.435135 2.572319 2.528152 12 H 4.312352 2.547588 2.476998 3.659654 4.378136 13 C 3.473912 3.165905 4.046669 2.835925 3.517619 14 H 4.309117 3.333562 4.364876 2.861357 3.649127 15 H 3.837355 4.264299 5.088420 3.890145 4.444049 16 C 3.974790 2.834321 3.512150 3.215598 4.065717 17 H 4.948983 2.921837 3.672805 3.473758 4.482195 18 H 4.439091 3.886144 4.431287 4.290373 5.063979 19 C 5.095351 1.489502 2.246239 2.328772 3.351445 20 C 4.473629 2.330816 3.340945 1.486811 2.248823 21 O 5.397496 2.361542 3.337714 2.358987 3.347430 22 O 6.120920 2.503965 2.929373 3.537562 4.539277 23 O 5.090452 3.539579 4.526211 2.502526 2.929847 11 12 13 14 15 11 H 0.000000 12 H 4.881561 0.000000 13 C 2.203628 3.504418 0.000000 14 H 2.494731 4.138033 1.124272 0.000000 15 H 2.580878 4.239285 1.125952 1.798855 0.000000 16 C 3.507522 2.207278 1.522328 2.179307 2.170802 17 H 4.197160 2.483523 2.180281 2.292660 2.876766 18 H 4.186188 2.604825 2.169642 2.926656 2.262340 19 C 4.429239 2.971357 3.432715 3.215018 4.516536 20 C 2.932361 4.477389 2.946552 2.388033 3.949984 21 O 4.063797 4.134245 3.306479 2.661816 4.329543 22 O 5.564097 3.131876 4.272629 4.048296 5.268986 23 O 3.087390 5.627561 3.499946 2.719042 4.297452 16 17 18 19 20 16 C 0.000000 17 H 1.123548 0.000000 18 H 1.126298 1.802574 0.000000 19 C 2.946628 2.452762 3.988135 0.000000 20 C 3.537452 3.438446 4.624430 2.279578 0.000000 21 O 3.379175 2.850192 4.439147 1.409147 1.410256 22 O 3.457798 2.688101 4.315245 1.220539 3.406925 23 O 4.409732 4.307621 5.416021 3.406478 1.220586 21 22 23 21 O 0.000000 22 O 2.233855 0.000000 23 O 2.234475 4.437597 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.323704 0.615233 -0.697025 2 6 0 1.408539 1.333572 0.072401 3 6 0 1.331711 -1.372629 0.194484 4 6 0 2.285425 -0.779214 -0.629276 5 1 0 2.943635 1.119205 -1.452251 6 1 0 2.881020 -1.386168 -1.326441 7 6 0 -0.280315 0.691982 -1.107114 8 1 0 0.068317 1.318242 -1.932373 9 6 0 -0.306085 -0.717356 -1.091683 10 1 0 0.060347 -1.377977 -1.880353 11 1 0 1.137764 -2.456121 0.136658 12 1 0 1.282952 2.418681 -0.075167 13 6 0 0.924582 -0.709527 1.463285 14 1 0 -0.117272 -1.022555 1.747078 15 1 0 1.599774 -1.092744 2.278779 16 6 0 1.014615 0.809250 1.411374 17 1 0 0.041442 1.264593 1.739941 18 1 0 1.794470 1.157272 2.145714 19 6 0 -1.400646 1.153865 -0.241008 20 6 0 -1.448944 -1.125186 -0.232523 21 8 0 -2.073080 0.030690 0.280534 22 8 0 -1.839769 2.244001 0.088369 23 8 0 -1.938145 -2.192487 0.101214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203957 0.8805472 0.6753044 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5660572185 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) = -0.502906775471E-01 A.U. after 15 cycles Convg = 0.6645D-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 0.000064707 -0.000189689 -0.000357288 2 6 -0.000324126 -0.000347324 0.001220967 3 6 0.000674098 0.000668091 -0.000378655 4 6 -0.000863477 0.000103965 -0.000398025 5 1 0.000010946 -0.000001523 0.000005921 6 1 0.000040358 -0.000012528 -0.000091402 7 6 0.000437293 -0.000244022 -0.000289166 8 1 -0.000344565 0.000114412 0.000059053 9 6 -0.000501080 0.000513221 0.000314047 10 1 0.000336189 -0.000077511 -0.000268231 11 1 -0.000112579 0.000103582 -0.000131862 12 1 0.000023958 0.000052915 -0.000017873 13 6 0.000301564 -0.000548632 0.000759257 14 1 -0.000082556 0.000108225 0.000355607 15 1 -0.000246099 -0.000062781 -0.000113210 16 6 -0.000059416 0.000116243 -0.000559672 17 1 0.000130830 0.000029768 -0.000360134 18 1 0.000265811 -0.000145926 0.000153079 19 6 0.000138370 -0.000180895 -0.000067227 20 6 0.000244298 -0.000051936 0.000057481 21 8 0.000160375 0.000081630 -0.000140346 22 8 -0.000153175 0.000095121 0.000130224 23 8 -0.000141723 -0.000124407 0.000117455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220967 RMS 0.000323675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000933957 RMS 0.000146331 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 10 15 16 19 21 27 28 33 34 35 36 37 38 39 40 41 42 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 --- -0.08528 0.00133 0.00341 0.00719 0.00825 Eigenvalues --- 0.01161 0.01188 0.01447 0.01898 0.02150 Eigenvalues --- 0.02406 0.02415 0.02761 0.03068 0.03173 Eigenvalues --- 0.03446 0.03473 0.03625 0.03759 0.03873 Eigenvalues --- 0.03943 0.04299 0.04443 0.04900 0.05646 Eigenvalues --- 0.06206 0.06543 0.06743 0.07041 0.08229 Eigenvalues --- 0.09197 0.10736 0.11142 0.11393 0.12499 Eigenvalues --- 0.13020 0.13698 0.15950 0.16640 0.22141 Eigenvalues --- 0.25044 0.30880 0.31950 0.32998 0.34103 Eigenvalues --- 0.35757 0.37893 0.39556 0.39687 0.39752 Eigenvalues --- 0.40077 0.40431 0.40620 0.40877 0.41093 Eigenvalues --- 0.44210 0.45654 0.50616 0.52042 0.55587 Eigenvalues --- 0.86692 0.96566 0.97562 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D6 D64 1 0.59668 0.57396 -0.13993 -0.12749 0.12552 R13 D3 D34 D60 R7 1 -0.12043 -0.11701 0.11581 0.11278 -0.11048 RFO step: Lambda0=2.357324285D-08 Lambda=-3.25552129D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04379353 RMS(Int)= 0.00077033 Iteration 2 RMS(Cart)= 0.00097013 RMS(Int)= 0.00022280 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00022280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63585 0.00038 0.00000 0.00101 0.00110 2.63695 R2 2.63922 0.00034 0.00000 0.00023 0.00047 2.63969 R3 2.07756 -0.00001 0.00000 0.00001 0.00001 2.07757 R4 4.07722 0.00017 0.00000 0.03646 0.03642 4.11364 R5 2.08300 -0.00005 0.00000 -0.00041 -0.00041 2.08259 R6 2.81749 -0.00046 0.00000 -0.00536 -0.00537 2.81212 R7 2.63228 0.00080 0.00000 0.00769 0.00782 2.64010 R8 4.12549 0.00006 0.00000 -0.03820 -0.03827 4.08722 R9 2.08291 0.00010 0.00000 -0.00008 -0.00008 2.08284 R10 2.81266 0.00093 0.00000 0.00911 0.00907 2.82173 R11 2.07798 0.00003 0.00000 -0.00048 -0.00048 2.07750 R12 2.06560 -0.00001 0.00000 -0.00146 -0.00146 2.06414 R13 2.66387 0.00032 0.00000 0.00357 0.00343 2.66730 R14 2.81475 0.00007 0.00000 -0.00375 -0.00375 2.81101 R15 2.06378 0.00004 0.00000 0.00121 0.00121 2.06499 R16 2.80967 0.00014 0.00000 0.00462 0.00464 2.81431 R17 2.12457 0.00004 0.00000 -0.00069 -0.00069 2.12388 R18 2.12774 0.00005 0.00000 0.00014 0.00014 2.12788 R19 2.87678 -0.00001 0.00000 -0.00047 -0.00052 2.87626 R20 2.12320 -0.00001 0.00000 0.00093 0.00093 2.12412 R21 2.12839 -0.00004 0.00000 -0.00004 -0.00004 2.12836 R22 2.66290 0.00006 0.00000 0.00139 0.00135 2.66425 R23 2.30648 -0.00010 0.00000 -0.00021 -0.00021 2.30628 R24 2.66500 -0.00003 0.00000 -0.00201 -0.00204 2.66296 R25 2.30657 -0.00014 0.00000 -0.00044 -0.00044 2.30613 A1 2.05947 0.00010 0.00000 0.00342 0.00324 2.06271 A2 2.10927 -0.00005 0.00000 -0.00232 -0.00224 2.10703 A3 2.10189 -0.00005 0.00000 -0.00034 -0.00028 2.10161 A4 1.62970 -0.00005 0.00000 -0.01976 -0.01983 1.60986 A5 2.10352 -0.00009 0.00000 -0.00029 -0.00035 2.10318 A6 2.08018 0.00017 0.00000 0.01029 0.00991 2.09009 A7 1.70153 0.00001 0.00000 0.00020 0.00045 1.70198 A8 1.75135 -0.00011 0.00000 -0.00928 -0.00937 1.74198 A9 2.02230 -0.00002 0.00000 0.00204 0.00201 2.02431 A10 1.60818 0.00010 0.00000 0.01923 0.01916 1.62734 A11 2.10391 -0.00005 0.00000 -0.00737 -0.00748 2.09643 A12 2.09626 -0.00011 0.00000 -0.00967 -0.00995 2.08631 A13 1.70332 0.00004 0.00000 0.00479 0.00508 1.70841 A14 1.73482 -0.00012 0.00000 0.00417 0.00402 1.73884 A15 2.02032 0.00015 0.00000 0.00614 0.00608 2.02640 A16 2.06327 -0.00024 0.00000 -0.00193 -0.00206 2.06120 A17 2.10077 0.00010 0.00000 0.00107 0.00110 2.10187 A18 2.10672 0.00013 0.00000 0.00067 0.00075 2.10747 A19 1.56351 -0.00008 0.00000 -0.00171 -0.00123 1.56228 A20 1.88139 0.00012 0.00000 -0.00331 -0.00420 1.87719 A21 1.75042 -0.00011 0.00000 -0.02301 -0.02267 1.72775 A22 2.19802 -0.00002 0.00000 0.00013 0.00001 2.19804 A23 2.09583 0.00008 0.00000 0.01007 0.00981 2.10564 A24 1.86493 -0.00002 0.00000 0.00395 0.00399 1.86892 A25 1.86797 -0.00007 0.00000 0.00680 0.00588 1.87385 A26 1.56297 0.00009 0.00000 0.00148 0.00190 1.56486 A27 1.72530 0.00009 0.00000 0.02502 0.02548 1.75078 A28 2.20276 -0.00001 0.00000 -0.00379 -0.00387 2.19889 A29 1.86985 -0.00009 0.00000 -0.00526 -0.00534 1.86451 A30 2.10515 0.00005 0.00000 -0.00629 -0.00665 2.09850 A31 1.92263 0.00004 0.00000 0.00089 0.00107 1.92370 A32 1.87733 0.00006 0.00000 -0.00414 -0.00391 1.87341 A33 1.98147 -0.00011 0.00000 -0.00047 -0.00113 1.98034 A34 1.85263 -0.00004 0.00000 0.00251 0.00241 1.85504 A35 1.91898 0.00004 0.00000 0.00106 0.00122 1.92020 A36 1.90582 0.00001 0.00000 0.00024 0.00047 1.90628 A37 1.97915 0.00027 0.00000 0.00532 0.00468 1.98383 A38 1.92725 -0.00014 0.00000 -0.00469 -0.00445 1.92280 A39 1.86913 -0.00011 0.00000 0.00242 0.00256 1.87169 A40 1.92104 -0.00004 0.00000 -0.00047 -0.00035 1.92069 A41 1.90392 -0.00003 0.00000 0.00082 0.00107 1.90499 A42 1.85859 0.00004 0.00000 -0.00383 -0.00393 1.85466 A43 1.90389 0.00002 0.00000 -0.00087 -0.00090 1.90299 A44 2.35250 0.00000 0.00000 0.00166 0.00166 2.35415 A45 2.02677 -0.00002 0.00000 -0.00073 -0.00074 2.02603 A46 1.90243 0.00006 0.00000 0.00217 0.00218 1.90461 A47 2.35452 0.00000 0.00000 -0.00168 -0.00169 2.35284 A48 2.02622 -0.00005 0.00000 -0.00049 -0.00049 2.02572 A49 1.88331 0.00004 0.00000 0.00039 0.00033 1.88363 D1 -1.19990 0.00003 0.00000 0.00288 0.00328 -1.19662 D2 -2.95816 0.00006 0.00000 0.01478 0.01487 -2.94329 D3 0.61221 -0.00009 0.00000 -0.01752 -0.01755 0.59466 D4 1.77283 0.00005 0.00000 0.00790 0.00816 1.78099 D5 0.01457 0.00008 0.00000 0.01979 0.01975 0.03432 D6 -2.69825 -0.00007 0.00000 -0.01250 -0.01267 -2.71091 D7 0.00715 0.00006 0.00000 -0.00233 -0.00236 0.00479 D8 2.98122 0.00003 0.00000 -0.00357 -0.00373 2.97749 D9 -2.96632 0.00004 0.00000 -0.00713 -0.00703 -2.97335 D10 0.00775 0.00002 0.00000 -0.00836 -0.00840 -0.00065 D11 -1.23361 0.00017 0.00000 0.05897 0.05893 -1.17468 D12 0.99839 0.00014 0.00000 0.05763 0.05746 1.05585 D13 2.94576 0.00011 0.00000 0.05131 0.05126 2.99703 D14 0.88509 0.00006 0.00000 0.05495 0.05499 0.94008 D15 3.11709 0.00004 0.00000 0.05361 0.05352 -3.11257 D16 -1.21872 0.00001 0.00000 0.04729 0.04733 -1.17139 D17 2.94670 0.00002 0.00000 0.05485 0.05492 3.00163 D18 -1.10447 0.00000 0.00000 0.05351 0.05345 -1.05103 D19 0.84290 -0.00003 0.00000 0.04719 0.04726 0.89015 D20 -0.62493 0.00014 0.00000 0.05562 0.05565 -0.56928 D21 -2.79018 0.00010 0.00000 0.05591 0.05611 -2.73408 D22 1.47618 0.00019 0.00000 0.06154 0.06164 1.53782 D23 1.11720 0.00006 0.00000 0.02965 0.02930 1.14650 D24 -1.04805 0.00003 0.00000 0.02995 0.02975 -1.01830 D25 -3.06487 0.00011 0.00000 0.03557 0.03529 -3.02958 D26 2.92603 0.00001 0.00000 0.02547 0.02533 2.95136 D27 0.76078 -0.00002 0.00000 0.02576 0.02578 0.78656 D28 -1.25604 0.00006 0.00000 0.03139 0.03132 -1.22472 D29 1.19231 -0.00001 0.00000 0.00279 0.00239 1.19470 D30 -1.78116 0.00001 0.00000 0.00399 0.00373 -1.77743 D31 2.93963 0.00008 0.00000 0.01900 0.01873 2.95836 D32 -0.03384 0.00011 0.00000 0.02020 0.02007 -0.01377 D33 -0.59065 0.00009 0.00000 -0.01206 -0.01200 -0.60264 D34 2.71907 0.00011 0.00000 -0.01086 -0.01066 2.70841 D35 -1.07346 0.00002 0.00000 0.05809 0.05825 -1.01522 D36 1.16027 0.00003 0.00000 0.05616 0.05620 1.21646 D37 -3.01203 0.00011 0.00000 0.05214 0.05216 -2.95987 D38 3.09434 0.00005 0.00000 0.06155 0.06159 -3.12726 D39 -0.95511 0.00006 0.00000 0.05962 0.05954 -0.89558 D40 1.15578 0.00013 0.00000 0.05560 0.05550 1.21128 D41 1.03832 -0.00008 0.00000 0.05293 0.05294 1.09126 D42 -3.01113 -0.00008 0.00000 0.05100 0.05089 -2.96025 D43 -0.90024 0.00000 0.00000 0.04698 0.04685 -0.85339 D44 2.68669 0.00008 0.00000 0.05242 0.05223 2.73893 D45 -1.58459 0.00009 0.00000 0.05356 0.05348 -1.53111 D46 0.52600 0.00008 0.00000 0.05069 0.05064 0.57664 D47 0.97568 0.00007 0.00000 0.02955 0.02973 1.00541 D48 2.98758 0.00007 0.00000 0.03069 0.03097 3.01856 D49 -1.18501 0.00006 0.00000 0.02782 0.02814 -1.15688 D50 -0.82572 0.00005 0.00000 0.02008 0.01996 -0.80576 D51 1.18619 0.00006 0.00000 0.02123 0.02121 1.20739 D52 -2.98641 0.00005 0.00000 0.01835 0.01837 -2.96804 D53 0.04373 -0.00010 0.00000 -0.06629 -0.06637 -0.02265 D54 -1.74280 -0.00016 0.00000 -0.07201 -0.07183 -1.81463 D55 1.88048 -0.00007 0.00000 -0.03762 -0.03755 1.84293 D56 1.83964 -0.00012 0.00000 -0.07121 -0.07144 1.76821 D57 0.05311 -0.00018 0.00000 -0.07693 -0.07689 -0.02378 D58 -2.60679 -0.00009 0.00000 -0.04254 -0.04262 -2.64941 D59 -1.82473 -0.00002 0.00000 -0.04062 -0.04078 -1.86551 D60 2.67193 -0.00008 0.00000 -0.04634 -0.04623 2.62570 D61 0.01202 0.00001 0.00000 -0.01195 -0.01196 0.00007 D62 -1.95648 -0.00012 0.00000 0.01637 0.01703 -1.93945 D63 1.19333 -0.00016 0.00000 0.00612 0.00661 1.19994 D64 2.65914 0.00002 0.00000 0.02978 0.02997 2.68911 D65 -0.47424 -0.00002 0.00000 0.01953 0.01956 -0.45468 D66 0.00364 -0.00004 0.00000 0.00477 0.00466 0.00830 D67 -3.12973 -0.00008 0.00000 -0.00549 -0.00575 -3.13549 D68 1.91311 -0.00004 0.00000 0.03102 0.03036 1.94347 D69 -1.23366 0.00000 0.00000 0.02965 0.02911 -1.20454 D70 -0.02395 0.00002 0.00000 0.01539 0.01553 -0.00842 D71 3.11247 0.00006 0.00000 0.01402 0.01428 3.12675 D72 -2.71623 0.00012 0.00000 0.04666 0.04654 -2.66969 D73 0.42019 0.00016 0.00000 0.04529 0.04529 0.46548 D74 0.06478 -0.00016 0.00000 -0.06853 -0.06858 -0.00380 D75 2.23341 -0.00019 0.00000 -0.07113 -0.07126 2.16215 D76 -2.01650 -0.00018 0.00000 -0.07555 -0.07558 -2.09208 D77 -2.09789 -0.00017 0.00000 -0.07017 -0.07010 -2.16799 D78 0.07074 -0.00019 0.00000 -0.07277 -0.07278 -0.00204 D79 2.10401 -0.00018 0.00000 -0.07719 -0.07710 2.02691 D80 2.15928 -0.00015 0.00000 -0.07392 -0.07396 2.08532 D81 -1.95528 -0.00017 0.00000 -0.07653 -0.07664 -2.03192 D82 0.07800 -0.00016 0.00000 -0.08095 -0.08096 -0.00297 D83 -0.01865 0.00005 0.00000 0.00485 0.00508 -0.01357 D84 3.11645 0.00008 0.00000 0.01297 0.01331 3.12975 D85 0.02616 -0.00004 0.00000 -0.01227 -0.01253 0.01363 D86 -3.11136 -0.00008 0.00000 -0.01119 -0.01154 -3.12290 Item Value Threshold Converged? Maximum Force 0.000934 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.178452 0.001800 NO RMS Displacement 0.043767 0.001200 NO Predicted change in Energy=-1.906483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334992 -0.701206 -0.646054 2 6 0 -1.401415 -1.355072 0.158977 3 6 0 -1.399710 1.358837 0.143143 4 6 0 -2.337053 0.695642 -0.652721 5 1 0 -2.942901 -1.262123 -1.370279 6 1 0 -2.946022 1.248051 -1.382522 7 6 0 0.259201 -0.697943 -1.085690 8 1 0 -0.112063 -1.327739 -1.897251 9 6 0 0.269896 0.713410 -1.070862 10 1 0 -0.072333 1.366630 -1.877257 11 1 0 -1.253412 2.445981 0.035734 12 1 0 -1.237384 -2.440083 0.057108 13 6 0 -0.998064 0.768241 1.454443 14 1 0 0.011833 1.154358 1.761356 15 1 0 -1.726929 1.140864 2.227643 16 6 0 -0.997355 -0.753803 1.458853 17 1 0 0.013462 -1.137761 1.765916 18 1 0 -1.724069 -1.121313 2.236881 19 6 0 1.386539 -1.152455 -0.228227 20 6 0 1.406719 1.126862 -0.202182 21 8 0 2.049214 -0.023996 0.296323 22 8 0 1.834196 -2.238934 0.101341 23 8 0 1.877976 2.197350 0.146008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395414 0.000000 3 C 2.396113 2.713955 0.000000 4 C 1.396865 2.395766 1.397082 0.000000 5 H 1.099401 2.173348 3.397251 2.171355 0.000000 6 H 2.171485 3.396804 2.175088 1.099368 2.510206 7 C 2.631184 2.176846 2.914166 2.978268 3.263855 8 H 2.626681 2.427189 3.610947 3.254767 2.880217 9 C 2.994502 2.929915 2.162861 2.640329 3.783443 10 H 3.303245 3.649708 2.417438 2.660577 3.925242 11 H 3.396974 3.805929 1.102190 2.170699 4.310601 12 H 2.173217 1.102058 3.803359 3.397925 2.516706 13 C 2.891149 2.519799 1.493195 2.497660 3.985452 14 H 3.840094 3.295774 2.157053 3.399331 4.937304 15 H 3.467146 3.258073 2.121255 2.977746 4.494216 16 C 2.494528 1.488109 2.521156 2.890402 3.470955 17 H 3.394615 2.152058 3.295974 3.838761 4.311759 18 H 2.976749 2.115759 3.261915 3.467978 3.810116 19 C 3.772002 2.821998 3.769309 4.178612 4.478880 20 C 4.187990 3.765110 2.837095 3.795362 5.098127 21 O 4.535190 3.701009 3.718974 4.545096 5.406637 22 O 4.506145 3.354656 4.837753 5.155547 5.093180 23 O 5.174755 4.834695 3.383244 4.545280 6.124372 6 7 8 9 10 6 H 0.000000 7 C 3.761443 0.000000 8 H 3.864061 1.092296 0.000000 9 C 3.274919 1.411472 2.234973 0.000000 10 H 2.918374 2.235834 2.694736 1.092744 0.000000 11 H 2.512252 3.664675 4.390908 2.558675 2.493888 12 H 4.312112 2.565308 2.514592 3.672700 4.426078 13 C 3.474641 3.191033 4.051171 2.826286 3.509312 14 H 4.317598 3.405566 4.422845 2.877931 3.645771 15 H 3.811951 4.278330 5.071149 3.879454 4.431576 16 C 3.984738 2.838443 3.518036 3.187177 4.059745 17 H 4.935920 2.895770 3.670237 3.397043 4.421769 18 H 4.495235 3.892568 4.442097 4.275893 5.083721 19 C 5.085854 1.487520 2.249928 2.332033 3.345653 20 C 4.511568 2.329657 3.347391 1.489267 2.247434 21 O 5.421162 2.359726 3.344043 2.361977 3.340546 22 O 6.100115 2.502860 2.934718 3.540824 4.533189 23 O 5.148643 3.538395 4.534470 2.503752 2.930427 11 12 13 14 15 11 H 0.000000 12 H 4.886136 0.000000 13 C 2.211956 3.507587 0.000000 14 H 2.499381 4.169533 1.123909 0.000000 15 H 2.594613 4.215929 1.126024 1.800249 0.000000 16 C 3.511332 2.205911 1.522051 2.179690 2.170963 17 H 4.176326 2.486098 2.180147 2.292124 2.904184 18 H 4.218074 2.593729 2.170186 2.901406 2.262197 19 C 4.470767 2.936728 3.493821 3.342101 4.580861 20 C 2.978754 4.447652 2.942108 2.408723 3.965350 21 O 4.132315 4.086125 3.354815 2.772320 4.398426 22 O 5.611244 3.078477 4.346917 4.194173 5.350309 23 O 3.143178 5.587410 3.467847 2.679491 4.294730 16 17 18 19 20 16 C 0.000000 17 H 1.124038 0.000000 18 H 1.126278 1.800303 0.000000 19 C 2.947561 2.421190 3.969081 0.000000 20 C 3.474984 3.308035 4.561267 2.279555 0.000000 21 O 3.341508 2.746718 4.382640 1.409861 1.409177 22 O 3.473635 2.701567 4.297773 1.220430 3.406384 23 O 4.324396 4.150118 5.325411 3.406282 1.220354 21 22 23 21 O 0.000000 22 O 2.233876 0.000000 23 O 2.233001 4.436725 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.304840 0.710891 -0.652909 2 6 0 1.366702 1.353787 0.155646 3 6 0 1.374641 -1.359837 0.114017 4 6 0 2.311861 -0.685814 -0.672845 5 1 0 2.912790 1.280803 -1.370042 6 1 0 2.924824 -1.229115 -1.406132 7 6 0 -0.288082 0.702704 -1.099918 8 1 0 0.083226 1.341492 -1.904400 9 6 0 -0.293826 -0.708755 -1.098534 10 1 0 0.052972 -1.353068 -1.910126 11 1 0 1.232491 -2.446417 -0.004135 12 1 0 1.199120 2.439135 0.063628 13 6 0 0.967231 -0.783158 1.429725 14 1 0 -0.042150 -1.175719 1.730086 15 1 0 1.695238 -1.160558 2.201415 16 6 0 0.961127 0.738764 1.448598 17 1 0 -0.051899 1.116233 1.756425 18 1 0 1.684350 1.101404 2.232143 19 6 0 -1.419422 1.145077 -0.241377 20 6 0 -1.431612 -1.134441 -0.237053 21 8 0 -2.079569 0.009360 0.270541 22 8 0 -1.871842 2.226794 0.097230 23 8 0 -1.900054 -2.209841 0.099608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200018 0.8804225 0.6750379 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4953538890 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) = -0.503686733556E-01 A.U. after 15 cycles Convg = 0.4678D-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 0.000211619 0.000522665 0.000843986 2 6 -0.000166921 0.001191740 -0.002350502 3 6 -0.000847169 -0.002242587 0.000627184 4 6 0.001753096 -0.000260561 0.001299702 5 1 0.000050706 -0.000002752 -0.000097164 6 1 0.000027252 0.000005999 0.000066795 7 6 -0.000496865 0.000427812 0.000509606 8 1 0.000344661 -0.000074218 -0.000127434 9 6 -0.000157842 -0.000922692 0.000581014 10 1 -0.000089307 -0.000140759 -0.000030988 11 1 0.000528502 -0.000197269 0.000393998 12 1 -0.000112334 -0.000095413 0.000081757 13 6 -0.000696843 0.001068736 -0.002232817 14 1 -0.000100075 0.000055991 -0.000019842 15 1 -0.000028928 -0.000076981 -0.000139184 16 6 0.000047129 0.000228456 0.000893386 17 1 0.000144503 0.000100887 0.000076839 18 1 0.000004267 0.000058629 0.000143233 19 6 -0.000318988 0.000491017 -0.000104268 20 6 -0.000217845 -0.000063020 -0.000551662 21 8 -0.000152406 -0.000214742 0.000023056 22 8 0.000206584 -0.000313308 -0.000039220 23 8 0.000067202 0.000452371 0.000152528 ------------------------------------------------------------------- Cartesian Forces: Max 0.002350502 RMS 0.000662520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002584934 RMS 0.000347622 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 15 21 24 26 27 33 34 36 37 38 39 41 42 43 44 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 --- -0.08541 0.00152 0.00206 0.00759 0.00816 Eigenvalues --- 0.01176 0.01228 0.01443 0.01826 0.02117 Eigenvalues --- 0.02398 0.02553 0.02803 0.03066 0.03164 Eigenvalues --- 0.03344 0.03455 0.03682 0.03753 0.03875 Eigenvalues --- 0.03974 0.04307 0.04418 0.04947 0.05649 Eigenvalues --- 0.06212 0.06524 0.06682 0.07042 0.08233 Eigenvalues --- 0.09140 0.10741 0.11152 0.11386 0.12474 Eigenvalues --- 0.13013 0.13696 0.15899 0.16637 0.22223 Eigenvalues --- 0.25053 0.30879 0.32179 0.33011 0.34178 Eigenvalues --- 0.35801 0.37752 0.39591 0.39702 0.39751 Eigenvalues --- 0.40080 0.40433 0.40617 0.40880 0.41120 Eigenvalues --- 0.44281 0.45648 0.50764 0.52378 0.55683 Eigenvalues --- 0.86726 0.96568 0.97582 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D6 D64 1 -0.59424 -0.57838 0.13556 0.13063 -0.12423 D3 R13 D34 D60 R7 1 0.11886 0.11845 -0.11512 -0.11232 0.11050 RFO step: Lambda0=1.440698564D-06 Lambda=-1.06487133D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01565217 RMS(Int)= 0.00010414 Iteration 2 RMS(Cart)= 0.00014207 RMS(Int)= 0.00004237 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63695 -0.00127 0.00000 -0.00099 -0.00100 2.63595 R2 2.63969 -0.00109 0.00000 -0.00015 -0.00016 2.63953 R3 2.07757 0.00004 0.00000 0.00018 0.00018 2.07775 R4 4.11364 -0.00061 0.00000 -0.01409 -0.01409 4.09956 R5 2.08259 0.00007 0.00000 0.00030 0.00030 2.08288 R6 2.81212 0.00073 0.00000 0.00266 0.00267 2.81479 R7 2.64010 -0.00197 0.00000 -0.00409 -0.00410 2.63600 R8 4.08722 -0.00046 0.00000 0.01552 0.01551 4.10273 R9 2.08284 -0.00016 0.00000 -0.00002 -0.00002 2.08281 R10 2.82173 -0.00258 0.00000 -0.00523 -0.00522 2.81651 R11 2.07750 -0.00006 0.00000 0.00020 0.00020 2.07771 R12 2.06414 0.00002 0.00000 0.00053 0.00053 2.06467 R13 2.66730 -0.00095 0.00000 -0.00153 -0.00154 2.66576 R14 2.81101 -0.00025 0.00000 0.00136 0.00136 2.81236 R15 2.06499 -0.00003 0.00000 -0.00051 -0.00051 2.06448 R16 2.81431 -0.00031 0.00000 -0.00212 -0.00211 2.81219 R17 2.12388 -0.00008 0.00000 0.00023 0.00023 2.12411 R18 2.12788 -0.00010 0.00000 0.00029 0.00029 2.12817 R19 2.87626 -0.00038 0.00000 -0.00035 -0.00032 2.87594 R20 2.12412 0.00012 0.00000 0.00004 0.00004 2.12417 R21 2.12836 0.00008 0.00000 -0.00020 -0.00020 2.12816 R22 2.66425 -0.00012 0.00000 -0.00039 -0.00039 2.66386 R23 2.30628 0.00034 0.00000 0.00008 0.00008 2.30636 R24 2.66296 0.00006 0.00000 0.00093 0.00093 2.66389 R25 2.30613 0.00047 0.00000 0.00018 0.00018 2.30631 A1 2.06271 -0.00029 0.00000 -0.00043 -0.00044 2.06228 A2 2.10703 0.00013 0.00000 0.00030 0.00029 2.10732 A3 2.10161 0.00015 0.00000 -0.00075 -0.00076 2.10085 A4 1.60986 0.00013 0.00000 0.01002 0.01000 1.61987 A5 2.10318 0.00012 0.00000 -0.00144 -0.00149 2.10168 A6 2.09009 -0.00023 0.00000 -0.00091 -0.00091 2.08918 A7 1.70198 -0.00010 0.00000 0.00206 0.00212 1.70410 A8 1.74198 0.00010 0.00000 -0.00245 -0.00251 1.73946 A9 2.02431 0.00006 0.00000 -0.00141 -0.00142 2.02290 A10 1.62734 -0.00020 0.00000 -0.01083 -0.01084 1.61650 A11 2.09643 0.00017 0.00000 0.00692 0.00682 2.10325 A12 2.08631 0.00027 0.00000 0.00193 0.00193 2.08824 A13 1.70841 -0.00011 0.00000 -0.00739 -0.00729 1.70112 A14 1.73884 0.00034 0.00000 0.00463 0.00457 1.74341 A15 2.02640 -0.00045 0.00000 -0.00313 -0.00314 2.02325 A16 2.06120 0.00053 0.00000 0.00004 0.00004 2.06125 A17 2.10187 -0.00024 0.00000 -0.00060 -0.00061 2.10126 A18 2.10747 -0.00028 0.00000 0.00046 0.00047 2.10794 A19 1.56228 0.00015 0.00000 0.00115 0.00125 1.56352 A20 1.87719 -0.00027 0.00000 -0.00187 -0.00204 1.87514 A21 1.72775 0.00015 0.00000 0.01358 0.01365 1.74140 A22 2.19804 0.00000 0.00000 -0.00022 -0.00022 2.19782 A23 2.10564 -0.00009 0.00000 -0.00397 -0.00405 2.10159 A24 1.86892 0.00006 0.00000 -0.00184 -0.00183 1.86709 A25 1.87385 0.00007 0.00000 0.00182 0.00163 1.87548 A26 1.56486 0.00008 0.00000 0.00031 0.00039 1.56525 A27 1.75078 -0.00018 0.00000 -0.01560 -0.01550 1.73528 A28 2.19889 -0.00017 0.00000 -0.00062 -0.00062 2.19827 A29 1.86451 0.00027 0.00000 0.00261 0.00260 1.86711 A30 2.09850 -0.00010 0.00000 0.00446 0.00439 2.10290 A31 1.92370 -0.00009 0.00000 -0.00051 -0.00051 1.92319 A32 1.87341 -0.00012 0.00000 -0.00116 -0.00115 1.87226 A33 1.98034 0.00023 0.00000 0.00110 0.00108 1.98142 A34 1.85504 0.00006 0.00000 0.00046 0.00045 1.85549 A35 1.92020 -0.00003 0.00000 0.00105 0.00104 1.92124 A36 1.90628 -0.00006 0.00000 -0.00104 -0.00102 1.90526 A37 1.98383 -0.00060 0.00000 -0.00191 -0.00192 1.98191 A38 1.92280 0.00026 0.00000 0.00060 0.00061 1.92341 A39 1.87169 0.00028 0.00000 0.00146 0.00146 1.87315 A40 1.92069 0.00012 0.00000 -0.00012 -0.00014 1.92055 A41 1.90499 0.00007 0.00000 0.00033 0.00035 1.90534 A42 1.85466 -0.00009 0.00000 -0.00020 -0.00021 1.85446 A43 1.90299 -0.00003 0.00000 0.00044 0.00044 1.90344 A44 2.35415 0.00000 0.00000 -0.00051 -0.00052 2.35364 A45 2.02603 0.00004 0.00000 0.00008 0.00008 2.02611 A46 1.90461 -0.00018 0.00000 -0.00113 -0.00113 1.90349 A47 2.35284 -0.00001 0.00000 0.00088 0.00087 2.35371 A48 2.02572 0.00019 0.00000 0.00027 0.00027 2.02599 A49 1.88363 -0.00011 0.00000 -0.00007 -0.00008 1.88356 D1 -1.19662 -0.00008 0.00000 0.00035 0.00044 -1.19618 D2 -2.94329 -0.00006 0.00000 -0.00792 -0.00787 -2.95116 D3 0.59466 0.00008 0.00000 0.00329 0.00331 0.59797 D4 1.78099 -0.00017 0.00000 -0.00582 -0.00577 1.77522 D5 0.03432 -0.00015 0.00000 -0.01408 -0.01408 0.02024 D6 -2.71091 -0.00001 0.00000 -0.00287 -0.00290 -2.71381 D7 0.00479 -0.00017 0.00000 -0.00460 -0.00461 0.00019 D8 2.97749 -0.00013 0.00000 -0.00519 -0.00524 2.97225 D9 -2.97335 -0.00008 0.00000 0.00144 0.00147 -2.97187 D10 -0.00065 -0.00004 0.00000 0.00085 0.00084 0.00019 D11 -1.17468 -0.00017 0.00000 -0.02594 -0.02593 -1.20061 D12 1.05585 -0.00017 0.00000 -0.02616 -0.02616 1.02969 D13 2.99703 -0.00012 0.00000 -0.02326 -0.02327 2.97376 D14 0.94008 -0.00003 0.00000 -0.02537 -0.02535 0.91474 D15 -3.11257 -0.00003 0.00000 -0.02559 -0.02557 -3.13815 D16 -1.17139 0.00002 0.00000 -0.02269 -0.02269 -1.19408 D17 3.00163 0.00002 0.00000 -0.02689 -0.02687 2.97476 D18 -1.05103 0.00002 0.00000 -0.02711 -0.02710 -1.07812 D19 0.89015 0.00008 0.00000 -0.02421 -0.02421 0.86594 D20 -0.56928 -0.00005 0.00000 -0.00092 -0.00092 -0.57020 D21 -2.73408 0.00003 0.00000 0.00019 0.00021 -2.73387 D22 1.53782 -0.00015 0.00000 -0.00068 -0.00067 1.53716 D23 1.14650 0.00011 0.00000 0.00920 0.00913 1.15563 D24 -1.01830 0.00019 0.00000 0.01030 0.01026 -1.00804 D25 -3.02958 0.00001 0.00000 0.00943 0.00939 -3.02020 D26 2.95136 0.00006 0.00000 0.00982 0.00980 2.96116 D27 0.78656 0.00015 0.00000 0.01093 0.01093 0.79749 D28 -1.22472 -0.00003 0.00000 0.01005 0.01005 -1.21467 D29 1.19470 0.00013 0.00000 0.00194 0.00185 1.19655 D30 -1.77743 0.00010 0.00000 0.00264 0.00259 -1.77484 D31 2.95836 -0.00008 0.00000 -0.01203 -0.01212 2.94624 D32 -0.01377 -0.00012 0.00000 -0.01133 -0.01138 -0.02515 D33 -0.60264 -0.00020 0.00000 0.00262 0.00262 -0.60003 D34 2.70841 -0.00024 0.00000 0.00332 0.00336 2.71177 D35 -1.01522 0.00002 0.00000 -0.02707 -0.02706 -1.04228 D36 1.21646 -0.00012 0.00000 -0.02719 -0.02719 1.18927 D37 -2.95987 -0.00023 0.00000 -0.02415 -0.02413 -2.98400 D38 -3.12726 -0.00010 0.00000 -0.03090 -0.03094 3.12499 D39 -0.89558 -0.00024 0.00000 -0.03102 -0.03107 -0.92664 D40 1.21128 -0.00034 0.00000 -0.02798 -0.02802 1.18326 D41 1.09126 0.00031 0.00000 -0.02682 -0.02684 1.06442 D42 -2.96025 0.00017 0.00000 -0.02693 -0.02696 -2.98721 D43 -0.85339 0.00007 0.00000 -0.02389 -0.02391 -0.87730 D44 2.73893 0.00009 0.00000 0.00142 0.00141 2.74033 D45 -1.53111 0.00004 0.00000 0.00105 0.00104 -1.53007 D46 0.57664 0.00003 0.00000 -0.00037 -0.00036 0.57628 D47 1.00541 0.00004 0.00000 0.01089 0.01094 1.01635 D48 3.01856 -0.00001 0.00000 0.01053 0.01057 3.02913 D49 -1.15688 -0.00002 0.00000 0.00910 0.00917 -1.14771 D50 -0.80576 0.00010 0.00000 0.01779 0.01777 -0.78799 D51 1.20739 0.00006 0.00000 0.01743 0.01740 1.22479 D52 -2.96804 0.00005 0.00000 0.01600 0.01600 -2.95205 D53 -0.02265 0.00018 0.00000 0.02956 0.02954 0.00690 D54 -1.81463 0.00010 0.00000 0.02798 0.02799 -1.78664 D55 1.84293 0.00012 0.00000 0.01385 0.01385 1.85678 D56 1.76821 0.00016 0.00000 0.02946 0.02943 1.79763 D57 -0.02378 0.00009 0.00000 0.02788 0.02788 0.00410 D58 -2.64941 0.00010 0.00000 0.01375 0.01374 -2.63567 D59 -1.86551 0.00009 0.00000 0.01580 0.01577 -1.84973 D60 2.62570 0.00001 0.00000 0.01422 0.01422 2.63992 D61 0.00007 0.00003 0.00000 0.00009 0.00008 0.00015 D62 -1.93945 0.00021 0.00000 -0.00291 -0.00279 -1.94224 D63 1.19994 0.00023 0.00000 0.00073 0.00082 1.20077 D64 2.68911 -0.00004 0.00000 -0.01170 -0.01166 2.67745 D65 -0.45468 -0.00002 0.00000 -0.00806 -0.00805 -0.46273 D66 0.00830 0.00000 0.00000 -0.00014 -0.00016 0.00814 D67 -3.13549 0.00002 0.00000 0.00350 0.00345 -3.13204 D68 1.94347 0.00005 0.00000 -0.00341 -0.00353 1.93994 D69 -1.20454 0.00009 0.00000 0.00098 0.00088 -1.20366 D70 -0.00842 -0.00004 0.00000 0.00000 0.00003 -0.00839 D71 3.12675 0.00000 0.00000 0.00439 0.00445 3.13119 D72 -2.66969 0.00000 0.00000 -0.01139 -0.01144 -2.68112 D73 0.46548 0.00005 0.00000 -0.00700 -0.00702 0.45846 D74 -0.00380 0.00003 0.00000 0.00012 0.00011 -0.00368 D75 2.16215 0.00003 0.00000 -0.00059 -0.00061 2.16154 D76 -2.09208 0.00002 0.00000 -0.00072 -0.00073 -2.09282 D77 -2.16799 0.00001 0.00000 -0.00081 -0.00081 -2.16879 D78 -0.00204 0.00000 0.00000 -0.00153 -0.00153 -0.00357 D79 2.02691 0.00000 0.00000 -0.00166 -0.00166 2.02526 D80 2.08532 -0.00001 0.00000 -0.00136 -0.00136 2.08397 D81 -2.03192 -0.00002 0.00000 -0.00208 -0.00208 -2.03400 D82 -0.00297 -0.00002 0.00000 -0.00220 -0.00220 -0.00517 D83 -0.01357 -0.00002 0.00000 0.00014 0.00018 -0.01339 D84 3.12975 -0.00004 0.00000 -0.00273 -0.00267 3.12709 D85 0.01363 0.00004 0.00000 -0.00009 -0.00014 0.01348 D86 -3.12290 0.00000 0.00000 -0.00356 -0.00363 -3.12653 Item Value Threshold Converged? Maximum Force 0.002585 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.056033 0.001800 NO RMS Displacement 0.015657 0.001200 NO Predicted change in Energy=-5.362394D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338435 -0.689345 -0.649111 2 6 0 -1.407028 -1.352849 0.149606 3 6 0 -1.394607 1.359222 0.153882 4 6 0 -2.332389 0.707419 -0.647055 5 1 0 -2.947094 -1.241525 -1.379538 6 1 0 -2.936218 1.267370 -1.375540 7 6 0 0.262576 -0.709474 -1.077079 8 1 0 -0.093966 -1.352257 -1.885427 9 6 0 0.265199 0.701175 -1.081253 10 1 0 -0.092127 1.340841 -1.891591 11 1 0 -1.228438 2.443937 0.051045 12 1 0 -1.255587 -2.439572 0.044835 13 6 0 -0.995951 0.759805 1.458934 14 1 0 0.014682 1.141963 1.768803 15 1 0 -1.725078 1.129677 2.233432 16 6 0 -1.000411 -0.762065 1.455101 17 1 0 0.009343 -1.150971 1.759507 18 1 0 -1.727673 -1.131654 2.231477 19 6 0 1.393425 -1.143547 -0.212433 20 6 0 1.397717 1.136157 -0.219406 21 8 0 2.048262 -0.003368 0.295801 22 8 0 1.850152 -2.222185 0.130334 23 8 0 1.858980 2.215043 0.116356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394885 0.000000 3 C 2.394209 2.712103 0.000000 4 C 1.396778 2.394924 1.394914 0.000000 5 H 1.099496 2.173126 3.394920 2.170893 0.000000 6 H 2.171124 3.395591 2.173507 1.099475 2.508922 7 C 2.636062 2.169393 2.922503 2.987700 3.267498 8 H 2.646804 2.421878 3.633534 3.284260 2.899746 9 C 2.983153 2.920680 2.171069 2.633634 3.765884 10 H 3.272814 3.626488 2.425026 2.639862 3.883510 11 H 3.397024 3.802261 1.102177 2.172912 4.310798 12 H 2.171961 1.102215 3.802901 3.397317 2.515025 13 C 2.888971 2.519252 1.490432 2.494795 3.983617 14 H 3.838900 3.296535 2.154360 3.396166 4.936110 15 H 3.463251 3.256750 2.118119 2.973943 4.491044 16 C 2.494655 1.489523 2.519607 2.890088 3.471978 17 H 3.395085 2.153752 3.293961 3.837820 4.313041 18 H 2.977659 2.118001 3.260643 3.468979 3.812937 19 C 3.784675 2.831505 3.764461 4.182901 4.495758 20 C 4.180423 3.768012 2.825982 3.778941 5.086911 21 O 4.539442 3.712345 3.705421 4.536993 5.412336 22 O 4.527846 3.371252 4.832752 5.165323 5.123961 23 O 5.161366 4.837124 3.364471 4.519215 6.106055 6 7 8 9 10 6 H 0.000000 7 C 3.772171 0.000000 8 H 3.898824 1.092574 0.000000 9 C 3.264391 1.410658 2.234341 0.000000 10 H 2.891463 2.234510 2.693105 1.092475 0.000000 11 H 2.517135 3.666032 4.409993 2.559349 2.506364 12 H 4.310848 2.560615 2.501506 3.666764 4.403965 13 C 3.472247 3.189676 4.056985 2.836632 3.518596 14 H 4.313981 3.404161 4.425645 2.894800 3.667349 15 H 3.809265 4.277000 5.077945 3.889981 4.441502 16 C 3.984781 2.830165 3.511281 3.189973 4.055556 17 H 4.934899 2.881886 3.651949 3.400856 4.421531 18 H 4.497385 3.884053 4.434699 4.278431 5.078181 19 C 5.090299 1.488237 2.248288 2.330395 3.346433 20 C 4.487411 2.330344 3.345586 1.488149 2.248940 21 O 5.408623 2.360521 3.341616 2.360503 3.342581 22 O 6.111791 2.503305 2.932518 3.539217 4.533848 23 O 5.110554 3.539151 4.532853 2.503238 2.933070 11 12 13 14 15 11 H 0.000000 12 H 4.883588 0.000000 13 C 2.207374 3.507577 0.000000 14 H 2.488208 4.172893 1.124030 0.000000 15 H 2.595524 4.213065 1.126179 1.800777 0.000000 16 C 3.507395 2.206353 1.521882 2.180400 2.170168 17 H 4.168250 2.490109 2.179914 2.292958 2.904165 18 H 4.217626 2.591315 2.170220 2.901585 2.261333 19 C 4.451250 2.960259 3.482145 3.324121 4.568902 20 C 2.946205 4.460458 2.947560 2.421940 3.970932 21 O 4.097069 4.112602 3.347021 2.759885 4.390479 22 O 5.590770 3.114511 4.331022 4.167856 5.332942 23 O 3.096580 5.600989 3.474315 2.698799 4.301802 16 17 18 19 20 16 C 0.000000 17 H 1.124062 0.000000 18 H 1.126173 1.800098 0.000000 19 C 2.942219 2.409209 3.964100 0.000000 20 C 3.486866 3.327857 4.573604 2.279719 0.000000 21 O 3.348732 2.759822 4.390621 1.409652 1.409669 22 O 3.465930 2.681470 4.290092 1.220471 3.406682 23 O 4.339531 4.177457 5.342115 3.406606 1.220448 21 22 23 21 O 0.000000 22 O 2.233781 0.000000 23 O 2.233691 4.437259 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.308377 0.691577 -0.666550 2 6 0 1.373827 1.355840 0.127852 3 6 0 1.367189 -1.356220 0.141491 4 6 0 2.305310 -0.705181 -0.659671 5 1 0 2.917436 1.242532 -1.397568 6 1 0 2.911910 -1.266352 -1.384908 7 6 0 -0.291738 0.704651 -1.100199 8 1 0 0.065180 1.345398 -1.909996 9 6 0 -0.291339 -0.706006 -1.099495 10 1 0 0.069107 -1.347702 -1.906841 11 1 0 1.203561 -2.441638 0.042052 12 1 0 1.220292 2.441868 0.018994 13 6 0 0.964427 -0.753150 1.443596 14 1 0 -0.046056 -1.136399 1.752604 15 1 0 1.692663 -1.118779 2.220943 16 6 0 0.965645 0.768703 1.434504 17 1 0 -0.045595 1.156494 1.735381 18 1 0 1.690432 1.142532 2.211164 19 6 0 -1.425383 1.139286 -0.239505 20 6 0 -1.424790 -1.140433 -0.238595 21 8 0 -2.078882 -0.000529 0.271258 22 8 0 -1.885153 2.218122 0.098539 23 8 0 -1.884474 -2.219137 0.099904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200110 0.8809681 0.6754516 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5578840663 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) = -0.504142399511E-01 A.U. after 14 cycles Convg = 0.4916D-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 0.000222031 0.000007739 0.000173627 2 6 -0.000251025 0.000444662 -0.000479550 3 6 -0.000058007 -0.000686452 -0.000136186 4 6 0.000438798 -0.000059770 0.000292253 5 1 -0.000050859 -0.000017553 0.000060769 6 1 -0.000007242 0.000015082 0.000041912 7 6 -0.000137416 0.000388509 -0.000090963 8 1 0.000018105 -0.000035813 -0.000010688 9 6 0.000016633 -0.000404835 0.000371496 10 1 0.000063637 0.000052763 -0.000005908 11 1 -0.000075186 -0.000009136 0.000108677 12 1 0.000091481 0.000005878 0.000033645 13 6 -0.000158477 0.000441660 -0.000534992 14 1 0.000010895 -0.000104049 -0.000014369 15 1 0.000042598 -0.000008525 0.000015221 16 6 -0.000003396 -0.000134304 0.000220111 17 1 -0.000010408 0.000030264 0.000111906 18 1 -0.000034368 0.000045526 0.000019356 19 6 -0.000067073 0.000174145 -0.000056244 20 6 -0.000085385 -0.000183987 -0.000107291 21 8 -0.000145270 -0.000025928 -0.000001032 22 8 0.000105417 -0.000161148 -0.000033964 23 8 0.000074518 0.000225273 0.000022213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686452 RMS 0.000197088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000535284 RMS 0.000093869 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 10 15 21 24 26 27 33 34 36 37 38 39 41 42 43 44 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08596 0.00139 0.00426 0.00797 0.00823 Eigenvalues --- 0.01157 0.01196 0.01441 0.01838 0.02101 Eigenvalues --- 0.02397 0.02502 0.02799 0.03053 0.03172 Eigenvalues --- 0.03345 0.03451 0.03687 0.03752 0.03873 Eigenvalues --- 0.04015 0.04299 0.04402 0.04947 0.05640 Eigenvalues --- 0.06237 0.06545 0.06691 0.07047 0.08254 Eigenvalues --- 0.09202 0.10732 0.11148 0.11386 0.12475 Eigenvalues --- 0.13013 0.13693 0.15907 0.16635 0.22245 Eigenvalues --- 0.25056 0.30880 0.32524 0.33024 0.34236 Eigenvalues --- 0.35762 0.37753 0.39604 0.39708 0.39751 Eigenvalues --- 0.40102 0.40438 0.40617 0.40882 0.41127 Eigenvalues --- 0.44349 0.45658 0.50835 0.52688 0.55713 Eigenvalues --- 0.86849 0.96568 0.97617 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D6 D64 1 -0.58850 -0.58419 0.13607 0.12724 -0.12358 R13 D34 D3 D60 D46 1 0.11905 -0.11614 0.11570 -0.11309 0.11075 RFO step: Lambda0=5.851155919D-08 Lambda=-1.36029262D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00553287 RMS(Int)= 0.00001225 Iteration 2 RMS(Cart)= 0.00001656 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63595 -0.00044 0.00000 -0.00148 -0.00148 2.63447 R2 2.63953 -0.00026 0.00000 0.00001 0.00001 2.63954 R3 2.07775 0.00000 0.00000 -0.00002 -0.00002 2.07773 R4 4.09956 -0.00005 0.00000 0.00375 0.00375 4.10331 R5 2.08288 0.00000 0.00000 0.00007 0.00007 2.08296 R6 2.81479 0.00013 0.00000 0.00071 0.00071 2.81550 R7 2.63600 -0.00052 0.00000 -0.00150 -0.00150 2.63451 R8 4.10273 -0.00016 0.00000 -0.00268 -0.00268 4.10004 R9 2.08281 -0.00003 0.00000 0.00018 0.00018 2.08299 R10 2.81651 -0.00054 0.00000 -0.00180 -0.00180 2.81471 R11 2.07771 -0.00002 0.00000 0.00001 0.00001 2.07772 R12 2.06467 0.00002 0.00000 -0.00002 -0.00002 2.06464 R13 2.66576 -0.00038 0.00000 -0.00152 -0.00152 2.66424 R14 2.81236 -0.00006 0.00000 -0.00006 -0.00006 2.81230 R15 2.06448 0.00001 0.00000 0.00028 0.00028 2.06476 R16 2.81219 -0.00010 0.00000 0.00020 0.00020 2.81240 R17 2.12411 -0.00003 0.00000 -0.00005 -0.00005 2.12406 R18 2.12817 -0.00002 0.00000 -0.00001 -0.00001 2.12816 R19 2.87594 -0.00006 0.00000 0.00031 0.00031 2.87625 R20 2.12417 0.00001 0.00000 -0.00006 -0.00006 2.12411 R21 2.12816 0.00002 0.00000 -0.00004 -0.00004 2.12811 R22 2.66386 -0.00007 0.00000 0.00004 0.00004 2.66389 R23 2.30636 0.00017 0.00000 0.00017 0.00017 2.30653 R24 2.66389 -0.00006 0.00000 -0.00016 -0.00016 2.66373 R25 2.30631 0.00023 0.00000 0.00025 0.00025 2.30656 A1 2.06228 -0.00004 0.00000 -0.00097 -0.00097 2.06130 A2 2.10732 0.00001 0.00000 0.00061 0.00061 2.10793 A3 2.10085 0.00003 0.00000 0.00060 0.00060 2.10145 A4 1.61987 -0.00002 0.00000 -0.00170 -0.00171 1.61816 A5 2.10168 0.00002 0.00000 0.00151 0.00150 2.10319 A6 2.08918 0.00000 0.00000 0.00042 0.00042 2.08960 A7 1.70410 -0.00002 0.00000 -0.00147 -0.00146 1.70264 A8 1.73946 0.00007 0.00000 0.00207 0.00207 1.74153 A9 2.02290 -0.00004 0.00000 -0.00144 -0.00144 2.02146 A10 1.61650 -0.00002 0.00000 0.00286 0.00286 1.61935 A11 2.10325 0.00002 0.00000 -0.00022 -0.00022 2.10303 A12 2.08824 0.00006 0.00000 0.00062 0.00062 2.08887 A13 1.70112 0.00000 0.00000 0.00148 0.00148 1.70260 A14 1.74341 0.00009 0.00000 -0.00100 -0.00101 1.74240 A15 2.02325 -0.00010 0.00000 -0.00171 -0.00171 2.02154 A16 2.06125 0.00009 0.00000 0.00021 0.00021 2.06146 A17 2.10126 -0.00002 0.00000 0.00010 0.00010 2.10136 A18 2.10794 -0.00006 0.00000 -0.00003 -0.00003 2.10790 A19 1.56352 0.00004 0.00000 0.00093 0.00093 1.56445 A20 1.87514 -0.00005 0.00000 -0.00053 -0.00055 1.87459 A21 1.74140 0.00002 0.00000 -0.00387 -0.00386 1.73755 A22 2.19782 0.00002 0.00000 0.00165 0.00165 2.19946 A23 2.10159 -0.00004 0.00000 -0.00033 -0.00033 2.10126 A24 1.86709 0.00001 0.00000 0.00022 0.00022 1.86730 A25 1.87548 0.00000 0.00000 0.00009 0.00007 1.87555 A26 1.56525 0.00000 0.00000 -0.00151 -0.00150 1.56375 A27 1.73528 0.00000 0.00000 0.00344 0.00345 1.73872 A28 2.19827 -0.00004 0.00000 0.00049 0.00049 2.19876 A29 1.86711 0.00009 0.00000 0.00028 0.00028 1.86739 A30 2.10290 -0.00006 0.00000 -0.00166 -0.00166 2.10123 A31 1.92319 0.00004 0.00000 0.00138 0.00138 1.92457 A32 1.87226 -0.00001 0.00000 0.00056 0.00056 1.87282 A33 1.98142 0.00006 0.00000 -0.00023 -0.00023 1.98119 A34 1.85549 0.00002 0.00000 -0.00030 -0.00030 1.85519 A35 1.92124 -0.00007 0.00000 -0.00122 -0.00123 1.92001 A36 1.90526 -0.00003 0.00000 -0.00016 -0.00015 1.90511 A37 1.98191 -0.00021 0.00000 -0.00094 -0.00094 1.98097 A38 1.92341 0.00013 0.00000 0.00078 0.00078 1.92419 A39 1.87315 0.00008 0.00000 0.00015 0.00016 1.87330 A40 1.92055 0.00001 0.00000 -0.00033 -0.00033 1.92021 A41 1.90534 0.00004 0.00000 -0.00008 -0.00008 1.90526 A42 1.85446 -0.00004 0.00000 0.00052 0.00051 1.85497 A43 1.90344 -0.00002 0.00000 -0.00021 -0.00021 1.90322 A44 2.35364 -0.00001 0.00000 -0.00008 -0.00008 2.35356 A45 2.02611 0.00003 0.00000 0.00029 0.00029 2.02640 A46 1.90349 -0.00006 0.00000 -0.00030 -0.00030 1.90318 A47 2.35371 -0.00002 0.00000 -0.00021 -0.00021 2.35350 A48 2.02599 0.00008 0.00000 0.00052 0.00052 2.02650 A49 1.88356 -0.00003 0.00000 -0.00003 -0.00003 1.88353 D1 -1.19618 -0.00002 0.00000 0.00040 0.00041 -1.19578 D2 -2.95116 0.00002 0.00000 0.00291 0.00291 -2.94825 D3 0.59797 0.00006 0.00000 0.00187 0.00187 0.59984 D4 1.77522 0.00000 0.00000 0.00201 0.00202 1.77724 D5 0.02024 0.00003 0.00000 0.00452 0.00452 0.02476 D6 -2.71381 0.00007 0.00000 0.00348 0.00348 -2.71033 D7 0.00019 -0.00002 0.00000 -0.00134 -0.00133 -0.00115 D8 2.97225 0.00000 0.00000 0.00051 0.00051 2.97276 D9 -2.97187 -0.00003 0.00000 -0.00294 -0.00294 -2.97481 D10 0.00019 -0.00001 0.00000 -0.00110 -0.00110 -0.00091 D11 -1.20061 0.00000 0.00000 0.00725 0.00725 -1.19336 D12 1.02969 0.00003 0.00000 0.00926 0.00926 1.03895 D13 2.97376 0.00004 0.00000 0.00777 0.00777 2.98153 D14 0.91474 0.00002 0.00000 0.00826 0.00827 0.92300 D15 -3.13815 0.00004 0.00000 0.01027 0.01027 -3.12788 D16 -1.19408 0.00005 0.00000 0.00878 0.00878 -1.18529 D17 2.97476 -0.00001 0.00000 0.00688 0.00688 2.98164 D18 -1.07812 0.00002 0.00000 0.00889 0.00889 -1.06924 D19 0.86594 0.00003 0.00000 0.00740 0.00740 0.87334 D20 -0.57020 -0.00005 0.00000 -0.00114 -0.00115 -0.57134 D21 -2.73387 -0.00001 0.00000 -0.00062 -0.00062 -2.73449 D22 1.53716 -0.00007 0.00000 -0.00172 -0.00172 1.53544 D23 1.15563 -0.00002 0.00000 -0.00179 -0.00180 1.15383 D24 -1.00804 0.00002 0.00000 -0.00127 -0.00127 -1.00931 D25 -3.02020 -0.00005 0.00000 -0.00237 -0.00238 -3.02257 D26 2.96116 -0.00002 0.00000 -0.00278 -0.00278 2.95838 D27 0.79749 0.00002 0.00000 -0.00225 -0.00225 0.79523 D28 -1.21467 -0.00004 0.00000 -0.00336 -0.00336 -1.21803 D29 1.19655 0.00004 0.00000 0.00053 0.00052 1.19707 D30 -1.77484 0.00001 0.00000 -0.00134 -0.00134 -1.77618 D31 2.94624 0.00003 0.00000 0.00396 0.00395 2.95019 D32 -0.02515 0.00001 0.00000 0.00209 0.00209 -0.02306 D33 -0.60003 -0.00007 0.00000 -0.00012 -0.00012 -0.60015 D34 2.71177 -0.00009 0.00000 -0.00198 -0.00198 2.70979 D35 -1.04228 0.00006 0.00000 0.00877 0.00877 -1.03351 D36 1.18927 0.00002 0.00000 0.00872 0.00872 1.19799 D37 -2.98400 -0.00005 0.00000 0.00706 0.00706 -2.97695 D38 3.12499 0.00004 0.00000 0.00827 0.00827 3.13326 D39 -0.92664 0.00000 0.00000 0.00822 0.00822 -0.91842 D40 1.18326 -0.00006 0.00000 0.00656 0.00656 1.18982 D41 1.06442 0.00012 0.00000 0.00991 0.00991 1.07433 D42 -2.98721 0.00009 0.00000 0.00986 0.00986 -2.97735 D43 -0.87730 0.00002 0.00000 0.00820 0.00820 -0.86910 D44 2.74033 0.00000 0.00000 -0.00004 -0.00005 2.74029 D45 -1.53007 0.00003 0.00000 0.00063 0.00062 -1.52944 D46 0.57628 0.00001 0.00000 0.00067 0.00067 0.57695 D47 1.01635 -0.00005 0.00000 -0.00298 -0.00297 1.01337 D48 3.02913 -0.00002 0.00000 -0.00231 -0.00230 3.02683 D49 -1.14771 -0.00004 0.00000 -0.00227 -0.00226 -1.14997 D50 -0.78799 -0.00007 0.00000 -0.00363 -0.00363 -0.79162 D51 1.22479 -0.00004 0.00000 -0.00296 -0.00296 1.22183 D52 -2.95205 -0.00006 0.00000 -0.00292 -0.00291 -2.95496 D53 0.00690 -0.00003 0.00000 -0.01005 -0.01005 -0.00315 D54 -1.78664 -0.00002 0.00000 -0.00835 -0.00835 -1.79498 D55 1.85678 0.00001 0.00000 -0.00603 -0.00603 1.85075 D56 1.79763 -0.00001 0.00000 -0.00846 -0.00846 1.78917 D57 0.00410 0.00000 0.00000 -0.00676 -0.00676 -0.00266 D58 -2.63567 0.00003 0.00000 -0.00444 -0.00444 -2.64011 D59 -1.84973 -0.00004 0.00000 -0.00557 -0.00557 -1.85531 D60 2.63992 -0.00003 0.00000 -0.00387 -0.00387 2.63605 D61 0.00015 0.00000 0.00000 -0.00155 -0.00155 -0.00140 D62 -1.94224 0.00006 0.00000 0.00496 0.00497 -1.93727 D63 1.20077 0.00007 0.00000 0.00723 0.00725 1.20801 D64 2.67745 0.00001 0.00000 0.00628 0.00628 2.68373 D65 -0.46273 0.00002 0.00000 0.00855 0.00855 -0.45417 D66 0.00814 0.00002 0.00000 0.00291 0.00291 0.01105 D67 -3.13204 0.00003 0.00000 0.00519 0.00518 -3.12685 D68 1.93994 0.00002 0.00000 0.00125 0.00124 1.94117 D69 -1.20366 0.00001 0.00000 0.00080 0.00079 -1.20287 D70 -0.00839 -0.00001 0.00000 -0.00028 -0.00028 -0.00867 D71 3.13119 -0.00002 0.00000 -0.00073 -0.00073 3.13047 D72 -2.68112 0.00000 0.00000 0.00118 0.00118 -2.67994 D73 0.45846 0.00000 0.00000 0.00074 0.00074 0.45920 D74 -0.00368 0.00002 0.00000 -0.00022 -0.00022 -0.00390 D75 2.16154 0.00005 0.00000 -0.00013 -0.00013 2.16141 D76 -2.09282 0.00003 0.00000 0.00025 0.00025 -2.09256 D77 -2.16879 -0.00002 0.00000 -0.00092 -0.00092 -2.16971 D78 -0.00357 0.00001 0.00000 -0.00083 -0.00083 -0.00440 D79 2.02526 -0.00001 0.00000 -0.00045 -0.00045 2.02481 D80 2.08397 0.00002 0.00000 0.00023 0.00024 2.08420 D81 -2.03400 0.00005 0.00000 0.00032 0.00032 -2.03368 D82 -0.00517 0.00002 0.00000 0.00070 0.00070 -0.00447 D83 -0.01339 -0.00003 0.00000 -0.00308 -0.00308 -0.01646 D84 3.12709 -0.00004 0.00000 -0.00488 -0.00487 3.12221 D85 0.01348 0.00002 0.00000 0.00211 0.00210 0.01559 D86 -3.12653 0.00003 0.00000 0.00246 0.00245 -3.12407 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.029560 0.001800 NO RMS Displacement 0.005534 0.001200 NO Predicted change in Energy=-6.789170D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337635 -0.692922 -0.647499 2 6 0 -1.404981 -1.352152 0.151934 3 6 0 -1.396678 1.358264 0.150605 4 6 0 -2.332850 0.703852 -0.648709 5 1 0 -2.947368 -1.247915 -1.374876 6 1 0 -2.938141 1.261656 -1.377638 7 6 0 0.261785 -0.706564 -1.080944 8 1 0 -0.098198 -1.346122 -1.890309 9 6 0 0.267171 0.703276 -1.078204 10 1 0 -0.085957 1.348115 -1.886481 11 1 0 -1.234420 2.443646 0.047552 12 1 0 -1.248734 -2.438460 0.049543 13 6 0 -0.997806 0.763680 1.456712 14 1 0 0.012194 1.147160 1.766915 15 1 0 -1.727669 1.134098 2.230251 16 6 0 -0.999527 -0.758363 1.456856 17 1 0 0.010912 -1.144291 1.762668 18 1 0 -1.726708 -1.127138 2.233660 19 6 0 1.391966 -1.147389 -0.218900 20 6 0 1.399470 1.132235 -0.212874 21 8 0 2.046865 -0.011025 0.297781 22 8 0 1.849197 -2.228791 0.114691 23 8 0 1.862447 2.208949 0.127946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394102 0.000000 3 C 2.393686 2.710429 0.000000 4 C 1.396782 2.393559 1.394122 0.000000 5 H 1.099487 2.172780 3.394688 2.171255 0.000000 6 H 2.171194 3.394431 2.172779 1.099482 2.509590 7 C 2.635345 2.171377 2.920741 2.984665 3.267739 8 H 2.643166 2.424557 3.628372 3.276832 2.897082 9 C 2.986618 2.921321 2.169648 2.635256 3.772058 10 H 3.281915 3.631309 2.422357 2.644935 3.897280 11 H 3.396798 3.801061 1.102271 2.172144 4.311046 12 H 2.172206 1.102254 3.800950 3.396614 2.516292 13 C 2.888691 2.518925 1.489478 2.493736 3.983115 14 H 3.838879 3.295923 2.154517 3.395731 4.936218 15 H 3.462875 3.256527 2.117718 2.973174 4.489832 16 C 2.494619 1.489899 2.518756 2.889502 3.471664 17 H 3.395337 2.154628 3.292846 3.837133 4.313507 18 H 2.977054 2.118424 3.259641 3.468138 3.811316 19 C 3.781555 2.828844 3.767142 4.181636 4.491793 20 C 4.181633 3.764334 2.828719 3.782020 5.090223 21 O 4.536780 3.706094 3.708719 4.537487 5.410180 22 O 4.524311 3.370394 4.837764 5.164561 5.117418 23 O 5.163609 4.833022 3.368393 4.524271 6.110868 6 7 8 9 10 6 H 0.000000 7 C 3.768480 0.000000 8 H 3.889552 1.092562 0.000000 9 C 3.267334 1.409854 2.234511 0.000000 10 H 2.898509 2.234171 2.694267 1.092624 0.000000 11 H 2.516135 3.665508 4.405524 2.559489 2.501927 12 H 4.310662 2.561080 2.505985 3.666100 4.408899 13 C 3.470796 3.191846 4.057475 2.833657 3.514253 14 H 4.313444 3.407182 4.427632 2.890804 3.660235 15 H 3.807673 4.279016 5.077960 3.887270 4.437173 16 C 3.984100 2.834434 3.515873 3.188642 4.055830 17 H 4.934270 2.888022 3.660175 3.398489 4.420154 18 H 4.496151 3.888134 4.439270 4.277196 5.078829 19 C 5.088811 1.488205 2.248041 2.329920 3.345537 20 C 4.493139 2.330034 3.346499 1.488256 2.248123 21 O 5.410826 2.360333 3.342382 2.360270 3.341735 22 O 6.109736 2.503317 2.931123 3.538760 4.532523 23 O 5.119550 3.538892 4.533874 2.503349 2.931762 11 12 13 14 15 11 H 0.000000 12 H 4.882128 0.000000 13 C 2.205449 3.506678 0.000000 14 H 2.488199 4.170848 1.124002 0.000000 15 H 2.592756 4.212842 1.126176 1.800548 0.000000 16 C 3.506305 2.205756 1.522044 2.179617 2.170193 17 H 4.167225 2.489253 2.179787 2.291455 2.903851 18 H 4.215675 2.591986 2.170285 2.900700 2.261239 19 C 4.456952 2.951648 3.488677 3.333495 4.575549 20 C 2.953810 4.453281 2.944534 2.417504 3.968358 21 O 4.105466 4.100614 3.348627 2.763988 4.392363 22 O 5.598649 3.105702 4.342963 4.183476 5.345894 23 O 3.106788 5.593211 3.469217 2.690177 4.296967 16 17 18 19 20 16 C 0.000000 17 H 1.124032 0.000000 18 H 1.126149 1.800403 0.000000 19 C 2.945970 2.415354 3.967567 0.000000 20 C 3.481027 3.318649 4.567634 2.279644 0.000000 21 O 3.344020 2.752324 4.385565 1.409672 1.409586 22 O 3.475456 2.696528 4.300089 1.220563 3.406765 23 O 4.331494 4.164699 5.333436 3.406855 1.220581 21 22 23 21 O 0.000000 22 O 2.234072 0.000000 23 O 2.234086 4.437780 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305190 0.705531 -0.660700 2 6 0 1.367488 1.357099 0.139109 3 6 0 1.373894 -1.353303 0.129000 4 6 0 2.307986 -0.691237 -0.666436 5 1 0 2.913254 1.266177 -1.385133 6 1 0 2.917650 -1.243385 -1.396027 7 6 0 -0.293455 0.706490 -1.098977 8 1 0 0.064557 1.350611 -1.905592 9 6 0 -0.291196 -0.703361 -1.100806 10 1 0 0.066927 -1.343651 -1.910500 11 1 0 1.217719 -2.439208 0.022132 12 1 0 1.205539 2.442871 0.039938 13 6 0 0.969373 -0.765130 1.436271 14 1 0 -0.039105 -1.155082 1.743337 15 1 0 1.699797 -1.134094 2.209977 16 6 0 0.962836 0.756892 1.441340 17 1 0 -0.050249 1.136343 1.746502 18 1 0 1.686560 1.127081 2.220696 19 6 0 -1.427612 1.138384 -0.237635 20 6 0 -1.422759 -1.141255 -0.238994 21 8 0 -2.077295 -0.003182 0.274139 22 8 0 -1.891324 2.216204 0.098593 23 8 0 -1.880519 -2.221562 0.097472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201267 0.8808205 0.6753962 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5610835021 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) = -0.504188219178E-01 A.U. after 13 cycles Convg = 0.9531D-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 -0.000095841 -0.000000399 -0.000076358 2 6 0.000131867 -0.000194278 0.000258630 3 6 0.000019227 0.000333875 0.000066158 4 6 -0.000226751 -0.000009059 -0.000138959 5 1 0.000029207 0.000009619 -0.000034459 6 1 0.000007862 -0.000006411 -0.000024391 7 6 0.000107060 -0.000180200 0.000033890 8 1 -0.000026435 0.000027099 -0.000000623 9 6 0.000002461 0.000163764 -0.000129601 10 1 -0.000015375 -0.000002299 0.000005752 11 1 -0.000001706 0.000015626 -0.000049923 12 1 -0.000018732 -0.000006380 -0.000038974 13 6 0.000097026 -0.000127676 0.000223412 14 1 0.000006081 0.000032764 -0.000013454 15 1 0.000008667 0.000010784 0.000019280 16 6 -0.000007981 -0.000026340 -0.000107100 17 1 -0.000014379 -0.000017616 -0.000003754 18 1 -0.000009188 -0.000003623 -0.000024769 19 6 0.000020231 -0.000056497 -0.000004533 20 6 0.000017108 0.000068853 0.000048136 21 8 0.000028984 -0.000005485 0.000028144 22 8 -0.000045358 0.000086865 0.000008785 23 8 -0.000014036 -0.000112986 -0.000045287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333875 RMS 0.000089300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000261178 RMS 0.000044242 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 10 15 21 24 26 27 33 34 36 37 38 39 41 42 43 44 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 --- -0.08584 0.00135 0.00417 0.00745 0.00825 Eigenvalues --- 0.01166 0.01198 0.01459 0.01916 0.02126 Eigenvalues --- 0.02388 0.02488 0.02782 0.03072 0.03193 Eigenvalues --- 0.03416 0.03457 0.03678 0.03746 0.03883 Eigenvalues --- 0.04137 0.04287 0.04442 0.04873 0.05626 Eigenvalues --- 0.06284 0.06540 0.06672 0.07064 0.08277 Eigenvalues --- 0.09258 0.10741 0.11149 0.11394 0.12480 Eigenvalues --- 0.13020 0.13682 0.15917 0.16647 0.22257 Eigenvalues --- 0.25056 0.30886 0.32880 0.33038 0.34306 Eigenvalues --- 0.35699 0.37829 0.39616 0.39720 0.39750 Eigenvalues --- 0.40126 0.40443 0.40618 0.40886 0.41140 Eigenvalues --- 0.44440 0.45643 0.50922 0.52809 0.55744 Eigenvalues --- 0.86935 0.96567 0.97663 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D64 D6 1 -0.58719 -0.58407 0.13889 -0.12737 0.12588 R13 D34 D3 D60 D46 1 0.11765 -0.11484 0.11451 -0.11406 0.10978 RFO step: Lambda0=1.650144213D-08 Lambda=-2.05021211D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00259290 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63447 0.00020 0.00000 0.00050 0.00050 2.63497 R2 2.63954 0.00011 0.00000 -0.00007 -0.00007 2.63946 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10331 0.00002 0.00000 -0.00173 -0.00173 4.10158 R5 2.08296 0.00001 0.00000 -0.00001 -0.00001 2.08294 R6 2.81550 -0.00006 0.00000 -0.00021 -0.00021 2.81529 R7 2.63451 0.00026 0.00000 0.00044 0.00044 2.63495 R8 4.10004 0.00009 0.00000 0.00142 0.00142 4.10146 R9 2.08299 0.00002 0.00000 -0.00005 -0.00005 2.08294 R10 2.81471 0.00025 0.00000 0.00051 0.00051 2.81522 R11 2.07772 0.00001 0.00000 0.00001 0.00001 2.07773 R12 2.06464 -0.00001 0.00000 0.00004 0.00004 2.06468 R13 2.66424 0.00016 0.00000 0.00047 0.00047 2.66470 R14 2.81230 -0.00001 0.00000 0.00003 0.00003 2.81233 R15 2.06476 0.00000 0.00000 -0.00008 -0.00008 2.06468 R16 2.81240 0.00002 0.00000 -0.00011 -0.00011 2.81228 R17 2.12406 0.00001 0.00000 0.00002 0.00002 2.12408 R18 2.12816 0.00001 0.00000 -0.00003 -0.00003 2.12814 R19 2.87625 0.00009 0.00000 0.00013 0.00013 2.87638 R20 2.12411 -0.00001 0.00000 -0.00004 -0.00004 2.12407 R21 2.12811 -0.00001 0.00000 0.00004 0.00004 2.12815 R22 2.66389 0.00000 0.00000 -0.00006 -0.00006 2.66383 R23 2.30653 -0.00009 0.00000 -0.00005 -0.00005 2.30648 R24 2.66373 0.00002 0.00000 0.00010 0.00010 2.66383 R25 2.30656 -0.00012 0.00000 -0.00008 -0.00008 2.30648 A1 2.06130 0.00004 0.00000 0.00023 0.00023 2.06153 A2 2.10793 -0.00001 0.00000 -0.00013 -0.00013 2.10779 A3 2.10145 -0.00003 0.00000 -0.00014 -0.00014 2.10131 A4 1.61816 -0.00001 0.00000 0.00042 0.00042 1.61858 A5 2.10319 -0.00002 0.00000 -0.00037 -0.00037 2.10282 A6 2.08960 0.00000 0.00000 -0.00054 -0.00054 2.08906 A7 1.70264 0.00000 0.00000 0.00012 0.00013 1.70277 A8 1.74153 -0.00001 0.00000 0.00020 0.00020 1.74173 A9 2.02146 0.00002 0.00000 0.00060 0.00060 2.02206 A10 1.61935 0.00000 0.00000 -0.00088 -0.00088 1.61847 A11 2.10303 -0.00001 0.00000 -0.00020 -0.00020 2.10283 A12 2.08887 -0.00003 0.00000 0.00022 0.00022 2.08909 A13 1.70260 0.00001 0.00000 0.00010 0.00010 1.70270 A14 1.74240 -0.00004 0.00000 -0.00051 -0.00051 1.74189 A15 2.02154 0.00005 0.00000 0.00049 0.00049 2.02203 A16 2.06146 -0.00005 0.00000 0.00009 0.00008 2.06154 A17 2.10136 0.00001 0.00000 -0.00007 -0.00007 2.10129 A18 2.10790 0.00003 0.00000 -0.00012 -0.00012 2.10778 A19 1.56445 -0.00002 0.00000 -0.00025 -0.00025 1.56421 A20 1.87459 0.00003 0.00000 0.00061 0.00061 1.87520 A21 1.73755 -0.00002 0.00000 0.00092 0.00092 1.73847 A22 2.19946 -0.00002 0.00000 -0.00063 -0.00063 2.19883 A23 2.10126 0.00003 0.00000 0.00013 0.00012 2.10138 A24 1.86730 0.00000 0.00000 -0.00008 -0.00008 1.86722 A25 1.87555 0.00000 0.00000 -0.00042 -0.00042 1.87513 A26 1.56375 -0.00001 0.00000 0.00043 0.00043 1.56418 A27 1.73872 0.00001 0.00000 -0.00061 -0.00061 1.73812 A28 2.19876 0.00002 0.00000 0.00005 0.00005 2.19881 A29 1.86739 -0.00005 0.00000 -0.00008 -0.00008 1.86731 A30 2.10123 0.00002 0.00000 0.00031 0.00031 2.10154 A31 1.92457 -0.00001 0.00000 -0.00046 -0.00046 1.92412 A32 1.87282 0.00001 0.00000 0.00018 0.00018 1.87300 A33 1.98119 -0.00003 0.00000 0.00008 0.00008 1.98127 A34 1.85519 -0.00001 0.00000 -0.00011 -0.00011 1.85508 A35 1.92001 0.00003 0.00000 0.00028 0.00028 1.92029 A36 1.90511 0.00001 0.00000 0.00003 0.00003 1.90514 A37 1.98097 0.00008 0.00000 0.00026 0.00025 1.98122 A38 1.92419 -0.00004 0.00000 0.00001 0.00001 1.92420 A39 1.87330 -0.00003 0.00000 -0.00031 -0.00031 1.87300 A40 1.92021 -0.00001 0.00000 0.00012 0.00012 1.92034 A41 1.90526 -0.00002 0.00000 -0.00015 -0.00015 1.90511 A42 1.85497 0.00001 0.00000 0.00005 0.00004 1.85502 A43 1.90322 0.00002 0.00000 0.00009 0.00009 1.90331 A44 2.35356 0.00001 0.00000 -0.00001 -0.00001 2.35355 A45 2.02640 -0.00002 0.00000 -0.00008 -0.00008 2.02632 A46 1.90318 0.00003 0.00000 0.00010 0.00010 1.90328 A47 2.35350 0.00001 0.00000 0.00007 0.00007 2.35357 A48 2.02650 -0.00004 0.00000 -0.00017 -0.00017 2.02633 A49 1.88353 0.00001 0.00000 -0.00002 -0.00002 1.88351 D1 -1.19578 0.00000 0.00000 -0.00057 -0.00057 -1.19635 D2 -2.94825 0.00000 0.00000 -0.00091 -0.00091 -2.94916 D3 0.59984 -0.00002 0.00000 -0.00019 -0.00019 0.59966 D4 1.77724 -0.00001 0.00000 -0.00087 -0.00087 1.77637 D5 0.02476 -0.00001 0.00000 -0.00121 -0.00121 0.02355 D6 -2.71033 -0.00003 0.00000 -0.00049 -0.00049 -2.71082 D7 -0.00115 0.00002 0.00000 0.00118 0.00118 0.00003 D8 2.97276 0.00000 0.00000 0.00046 0.00046 2.97322 D9 -2.97481 0.00002 0.00000 0.00148 0.00148 -2.97334 D10 -0.00091 0.00001 0.00000 0.00076 0.00076 -0.00015 D11 -1.19336 0.00001 0.00000 -0.00253 -0.00253 -1.19589 D12 1.03895 -0.00001 0.00000 -0.00316 -0.00316 1.03579 D13 2.98153 -0.00001 0.00000 -0.00270 -0.00270 2.97883 D14 0.92300 -0.00001 0.00000 -0.00281 -0.00281 0.92019 D15 -3.12788 -0.00003 0.00000 -0.00344 -0.00344 -3.13132 D16 -1.18529 -0.00003 0.00000 -0.00298 -0.00298 -1.18827 D17 2.98164 0.00001 0.00000 -0.00211 -0.00211 2.97953 D18 -1.06924 -0.00001 0.00000 -0.00274 -0.00274 -1.07197 D19 0.87334 -0.00001 0.00000 -0.00227 -0.00227 0.87107 D20 -0.57134 0.00001 0.00000 -0.00254 -0.00254 -0.57388 D21 -2.73449 0.00000 0.00000 -0.00290 -0.00290 -2.73739 D22 1.53544 0.00002 0.00000 -0.00279 -0.00279 1.53265 D23 1.15383 -0.00001 0.00000 -0.00207 -0.00207 1.15177 D24 -1.00931 -0.00002 0.00000 -0.00243 -0.00243 -1.01174 D25 -3.02257 0.00000 0.00000 -0.00231 -0.00231 -3.02489 D26 2.95838 0.00000 0.00000 -0.00164 -0.00164 2.95673 D27 0.79523 -0.00002 0.00000 -0.00200 -0.00200 0.79323 D28 -1.21803 0.00000 0.00000 -0.00189 -0.00189 -1.21992 D29 1.19707 -0.00003 0.00000 -0.00059 -0.00059 1.19648 D30 -1.77618 -0.00001 0.00000 0.00013 0.00013 -1.77606 D31 2.95019 -0.00002 0.00000 -0.00104 -0.00104 2.94915 D32 -0.02306 0.00000 0.00000 -0.00032 -0.00032 -0.02338 D33 -0.60015 0.00003 0.00000 0.00049 0.00049 -0.59966 D34 2.70979 0.00005 0.00000 0.00121 0.00121 2.71100 D35 -1.03351 -0.00002 0.00000 -0.00297 -0.00297 -1.03648 D36 1.19799 0.00000 0.00000 -0.00284 -0.00284 1.19515 D37 -2.97695 0.00003 0.00000 -0.00251 -0.00250 -2.97945 D38 3.13326 -0.00001 0.00000 -0.00262 -0.00262 3.13064 D39 -0.91842 0.00001 0.00000 -0.00249 -0.00249 -0.92092 D40 1.18982 0.00004 0.00000 -0.00215 -0.00215 1.18767 D41 1.07433 -0.00005 0.00000 -0.00303 -0.00303 1.07131 D42 -2.97735 -0.00003 0.00000 -0.00290 -0.00290 -2.98025 D43 -0.86910 -0.00001 0.00000 -0.00256 -0.00256 -0.87167 D44 2.74029 -0.00001 0.00000 -0.00313 -0.00313 2.73716 D45 -1.52944 -0.00002 0.00000 -0.00341 -0.00341 -1.53285 D46 0.57695 -0.00002 0.00000 -0.00320 -0.00320 0.57375 D47 1.01337 0.00002 0.00000 -0.00184 -0.00184 1.01153 D48 3.02683 0.00001 0.00000 -0.00212 -0.00211 3.02471 D49 -1.14997 0.00001 0.00000 -0.00191 -0.00191 -1.15187 D50 -0.79162 0.00002 0.00000 -0.00182 -0.00182 -0.79344 D51 1.22183 0.00001 0.00000 -0.00210 -0.00210 1.21974 D52 -2.95496 0.00001 0.00000 -0.00189 -0.00189 -2.95685 D53 -0.00315 0.00000 0.00000 0.00354 0.00354 0.00039 D54 -1.79498 0.00000 0.00000 0.00329 0.00329 -1.79169 D55 1.85075 0.00000 0.00000 0.00265 0.00265 1.85340 D56 1.78917 -0.00001 0.00000 0.00340 0.00340 1.79257 D57 -0.00266 -0.00001 0.00000 0.00315 0.00315 0.00049 D58 -2.64011 -0.00001 0.00000 0.00252 0.00251 -2.63760 D59 -1.85531 0.00001 0.00000 0.00229 0.00229 -1.85302 D60 2.63605 0.00001 0.00000 0.00204 0.00204 2.63809 D61 -0.00140 0.00001 0.00000 0.00140 0.00140 0.00000 D62 -1.93727 -0.00003 0.00000 -0.00224 -0.00223 -1.93950 D63 1.20801 -0.00003 0.00000 -0.00299 -0.00299 1.20502 D64 2.68373 0.00000 0.00000 -0.00252 -0.00252 2.68120 D65 -0.45417 -0.00001 0.00000 -0.00328 -0.00328 -0.45746 D66 0.01105 -0.00001 0.00000 -0.00123 -0.00123 0.00981 D67 -3.12685 -0.00001 0.00000 -0.00199 -0.00199 -3.12885 D68 1.94117 -0.00002 0.00000 -0.00186 -0.00186 1.93931 D69 -1.20287 -0.00002 0.00000 -0.00239 -0.00239 -1.20526 D70 -0.00867 -0.00001 0.00000 -0.00114 -0.00114 -0.00981 D71 3.13047 -0.00001 0.00000 -0.00167 -0.00167 3.12880 D72 -2.67994 -0.00001 0.00000 -0.00165 -0.00165 -2.68160 D73 0.45920 -0.00001 0.00000 -0.00219 -0.00219 0.45701 D74 -0.00390 0.00001 0.00000 0.00399 0.00399 0.00009 D75 2.16141 0.00000 0.00000 0.00428 0.00428 2.16569 D76 -2.09256 0.00001 0.00000 0.00432 0.00432 -2.08824 D77 -2.16971 0.00002 0.00000 0.00432 0.00432 -2.16539 D78 -0.00440 0.00001 0.00000 0.00462 0.00462 0.00021 D79 2.02481 0.00002 0.00000 0.00465 0.00465 2.02946 D80 2.08420 0.00001 0.00000 0.00429 0.00429 2.08849 D81 -2.03368 0.00000 0.00000 0.00458 0.00458 -2.02910 D82 -0.00447 0.00001 0.00000 0.00462 0.00462 0.00015 D83 -0.01646 0.00000 0.00000 0.00051 0.00051 -0.01595 D84 3.12221 0.00000 0.00000 0.00111 0.00111 3.12333 D85 0.01559 0.00001 0.00000 0.00037 0.00036 0.01595 D86 -3.12407 0.00001 0.00000 0.00079 0.00078 -3.12329 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.011832 0.001800 NO RMS Displacement 0.002593 0.001200 NO Predicted change in Energy=-1.016854D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337544 -0.692169 -0.648428 2 6 0 -1.405285 -1.352704 0.150849 3 6 0 -1.396442 1.358292 0.152052 4 6 0 -2.332993 0.704568 -0.647789 5 1 0 -2.946498 -1.246171 -1.377210 6 1 0 -2.938224 1.263172 -1.376165 7 6 0 0.262115 -0.707046 -1.079520 8 1 0 -0.096279 -1.347732 -1.888724 9 6 0 0.266461 0.703047 -1.079229 10 1 0 -0.088380 1.346242 -1.888007 11 1 0 -1.233941 2.443655 0.049467 12 1 0 -1.249868 -2.439013 0.047276 13 6 0 -0.996078 0.761966 1.457216 14 1 0 0.015407 1.143391 1.765141 15 1 0 -1.723274 1.133598 2.232661 16 6 0 -1.001102 -0.760138 1.456596 17 1 0 0.007757 -1.148531 1.764416 18 1 0 -1.730866 -1.127563 2.231646 19 6 0 1.392249 -1.145423 -0.216142 20 6 0 1.399226 1.134209 -0.215706 21 8 0 2.047053 -0.007698 0.297565 22 8 0 1.849121 -2.225861 0.120952 23 8 0 1.862720 2.211708 0.121762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394366 0.000000 3 C 2.393915 2.711011 0.000000 4 C 1.396744 2.393916 1.394356 0.000000 5 H 1.099485 2.172936 3.394782 2.171135 0.000000 6 H 2.171123 3.394773 2.172921 1.099488 2.509357 7 C 2.635202 2.170463 2.921164 2.985570 3.267181 8 H 2.644120 2.423506 3.630118 3.279443 2.897535 9 C 2.985474 2.921291 2.170401 2.635015 3.769794 10 H 3.278782 3.629805 2.423429 2.643515 3.892346 11 H 3.396820 3.801576 1.102245 2.172212 4.310809 12 H 2.172213 1.102247 3.801576 3.396819 2.516065 13 C 2.889252 2.519102 1.489748 2.494331 3.983808 14 H 3.838094 3.294662 2.154427 3.395553 4.935307 15 H 3.465750 3.258337 2.118075 2.975369 4.493412 16 C 2.494358 1.489790 2.519102 2.889245 3.471491 17 H 3.395661 2.154523 3.294791 3.838205 4.313579 18 H 2.975307 2.118114 3.258224 3.465604 3.809944 19 C 3.782019 2.829107 3.765760 4.181652 4.492544 20 C 4.181669 3.766216 2.828642 3.781633 5.089265 21 O 4.537410 3.707992 3.707392 4.537160 5.410567 22 O 4.524635 3.369638 4.835369 5.164151 5.118813 23 O 5.164098 4.835881 3.369180 4.524123 6.110026 6 7 8 9 10 6 H 0.000000 7 C 3.769870 0.000000 8 H 3.893095 1.092582 0.000000 9 C 3.266789 1.410100 2.234404 0.000000 10 H 2.896634 2.234387 2.693986 1.092581 0.000000 11 H 2.516057 3.666021 4.407434 2.560249 2.504083 12 H 4.310789 2.560365 2.503948 3.666171 4.407100 13 C 3.471482 3.189997 4.056573 2.833907 3.515084 14 H 4.313477 3.402511 4.423675 2.889181 3.660247 15 H 3.810055 4.277884 5.078379 3.887549 4.438243 16 C 3.983812 2.833800 3.514988 3.190303 4.056633 17 H 4.935419 2.889218 3.660046 3.403172 4.424175 18 H 4.493287 3.887497 4.438221 4.278124 5.078289 19 C 5.089202 1.488220 2.248149 2.330056 3.346011 20 C 4.491856 2.330111 3.345976 1.488197 2.248226 21 O 5.410126 2.360393 3.342068 2.360345 3.342148 22 O 6.110105 2.503303 2.931636 3.538892 4.533183 23 O 5.117867 3.538946 4.533139 2.503294 2.931722 11 12 13 14 15 11 H 0.000000 12 H 4.882694 0.000000 13 C 2.205995 3.506937 0.000000 14 H 2.488994 4.169604 1.124013 0.000000 15 H 2.592688 4.214685 1.126162 1.800467 0.000000 16 C 3.506924 2.206057 1.522113 2.179888 2.170265 17 H 4.169731 2.489083 2.179920 2.291935 2.902384 18 H 4.214551 2.592824 2.170248 2.902470 2.261174 19 C 4.455210 2.953565 3.484590 3.325635 4.571330 20 C 2.952717 4.455869 2.945287 2.416359 3.967935 21 O 4.103121 4.104098 3.346314 2.757965 4.388909 22 O 5.595960 3.107184 4.336804 4.173455 5.339222 23 O 3.106177 5.596692 3.472451 2.693430 4.298555 16 17 18 19 20 16 C 0.000000 17 H 1.124009 0.000000 18 H 1.126170 1.800432 0.000000 19 C 2.945272 2.416493 3.968103 0.000000 20 C 3.485215 3.326855 4.571939 2.279642 0.000000 21 O 3.346755 2.758963 4.389470 1.409638 1.409637 22 O 3.472184 2.692998 4.298558 1.220538 3.406731 23 O 4.337641 4.174974 5.340057 3.406736 1.220539 21 22 23 21 O 0.000000 22 O 2.233969 0.000000 23 O 2.233976 4.437591 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306851 0.697731 -0.663832 2 6 0 1.371155 1.355399 0.133792 3 6 0 1.370314 -1.355612 0.134609 4 6 0 2.306423 -0.699013 -0.663392 5 1 0 2.915526 1.253632 -1.391400 6 1 0 2.914660 -1.255725 -1.390712 7 6 0 -0.292031 0.704994 -1.099778 8 1 0 0.065980 1.346850 -1.908224 9 6 0 -0.292214 -0.705106 -1.099686 10 1 0 0.066034 -1.347136 -1.907887 11 1 0 1.211210 -2.441436 0.031574 12 1 0 1.212725 2.441258 0.030076 13 6 0 0.965755 -0.760655 1.439105 14 1 0 -0.045173 -1.145109 1.745088 15 1 0 1.692595 -1.130249 2.215856 16 6 0 0.966285 0.761457 1.438701 17 1 0 -0.044289 1.146826 1.744688 18 1 0 1.693513 1.130925 2.215163 19 6 0 -1.425065 1.139910 -0.238453 20 6 0 -1.425312 -1.139732 -0.238339 21 8 0 -2.077465 0.000185 0.273876 22 8 0 -1.885754 2.218948 0.097935 23 8 0 -1.886252 -2.218642 0.098116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200823 0.8807906 0.6753686 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5541470396 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) = -0.504198310144E-01 A.U. after 12 cycles Convg = 0.5605D-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 -0.000009488 -0.000021683 0.000008013 2 6 0.000018333 0.000006280 0.000026170 3 6 0.000001394 0.000012262 0.000008900 4 6 -0.000016041 0.000013918 -0.000011441 5 1 0.000005614 0.000000721 -0.000008033 6 1 0.000000211 -0.000000084 -0.000003265 7 6 0.000029321 -0.000010162 0.000000676 8 1 -0.000013943 0.000005067 0.000004090 9 6 -0.000006913 0.000010243 0.000003864 10 1 0.000003910 -0.000002159 -0.000001277 11 1 0.000002483 0.000004293 -0.000006819 12 1 0.000004668 0.000002018 -0.000004427 13 6 0.000011830 -0.000030409 0.000003719 14 1 0.000002712 0.000000415 0.000004540 15 1 0.000000775 -0.000000222 0.000002169 16 6 -0.000013012 0.000017252 -0.000014986 17 1 0.000003525 0.000001016 -0.000006717 18 1 0.000001128 -0.000000720 -0.000003446 19 6 -0.000010615 -0.000001365 0.000004880 20 6 0.000003729 -0.000004550 -0.000003753 21 8 -0.000012372 -0.000000405 0.000001944 22 8 -0.000001750 0.000010661 -0.000002878 23 8 -0.000005501 -0.000012386 -0.000001923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030409 RMS 0.000009812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020863 RMS 0.000005159 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 10 15 21 24 26 27 33 34 36 37 38 39 41 42 43 44 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08458 0.00173 0.00388 0.00763 0.00810 Eigenvalues --- 0.01142 0.01166 0.01445 0.01860 0.02084 Eigenvalues --- 0.02352 0.02488 0.02783 0.03061 0.03190 Eigenvalues --- 0.03397 0.03438 0.03662 0.03739 0.03881 Eigenvalues --- 0.04160 0.04280 0.04433 0.04784 0.05621 Eigenvalues --- 0.06298 0.06544 0.06674 0.07043 0.08252 Eigenvalues --- 0.09311 0.10743 0.11149 0.11399 0.12462 Eigenvalues --- 0.13018 0.13675 0.15939 0.16643 0.22249 Eigenvalues --- 0.25061 0.30895 0.32972 0.33120 0.34331 Eigenvalues --- 0.35715 0.37883 0.39623 0.39731 0.39750 Eigenvalues --- 0.40136 0.40445 0.40619 0.40888 0.41158 Eigenvalues --- 0.44487 0.45660 0.51048 0.53150 0.55787 Eigenvalues --- 0.87024 0.96567 0.97682 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D64 R13 1 0.59192 0.58326 -0.13680 0.12213 -0.12090 D6 D60 D3 D34 R7 1 -0.11846 0.11561 -0.11329 0.11174 -0.10951 RFO step: Lambda0=1.979613071D-10 Lambda=-4.11828800D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031685 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63497 0.00001 0.00000 0.00004 0.00004 2.63501 R2 2.63946 0.00002 0.00000 0.00001 0.00001 2.63947 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10158 -0.00001 0.00000 -0.00013 -0.00013 4.10145 R5 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R6 2.81529 -0.00002 0.00000 -0.00005 -0.00005 2.81525 R7 2.63495 0.00002 0.00000 0.00007 0.00007 2.63502 R8 4.10146 0.00000 0.00000 -0.00002 -0.00002 4.10145 R9 2.08294 0.00001 0.00000 0.00000 0.00000 2.08294 R10 2.81522 0.00001 0.00000 0.00006 0.00006 2.81528 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R13 2.66470 0.00000 0.00000 0.00004 0.00004 2.66474 R14 2.81233 -0.00001 0.00000 -0.00007 -0.00007 2.81226 R15 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R16 2.81228 -0.00001 0.00000 -0.00002 -0.00002 2.81226 R17 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R18 2.12814 0.00000 0.00000 0.00001 0.00001 2.12814 R19 2.87638 -0.00002 0.00000 -0.00003 -0.00003 2.87635 R20 2.12407 0.00000 0.00000 0.00001 0.00001 2.12408 R21 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12815 R22 2.66383 -0.00001 0.00000 -0.00001 -0.00001 2.66382 R23 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30647 R24 2.66383 -0.00001 0.00000 0.00000 0.00000 2.66382 R25 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30647 A1 2.06153 0.00000 0.00000 0.00001 0.00001 2.06154 A2 2.10779 0.00000 0.00000 -0.00001 -0.00001 2.10779 A3 2.10131 0.00000 0.00000 -0.00002 -0.00002 2.10129 A4 1.61858 0.00000 0.00000 -0.00010 -0.00010 1.61848 A5 2.10282 0.00000 0.00000 -0.00004 -0.00004 2.10277 A6 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A7 1.70277 0.00000 0.00000 -0.00007 -0.00007 1.70270 A8 1.74173 -0.00001 0.00000 0.00011 0.00011 1.74183 A9 2.02206 0.00000 0.00000 0.00007 0.00007 2.02213 A10 1.61847 0.00000 0.00000 0.00006 0.00006 1.61853 A11 2.10283 0.00000 0.00000 -0.00003 -0.00003 2.10281 A12 2.08909 0.00000 0.00000 -0.00005 -0.00005 2.08904 A13 1.70270 0.00000 0.00000 -0.00006 -0.00006 1.70265 A14 1.74189 -0.00001 0.00000 -0.00007 -0.00007 1.74182 A15 2.02203 0.00001 0.00000 0.00010 0.00010 2.02212 A16 2.06154 -0.00001 0.00000 -0.00001 -0.00001 2.06154 A17 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A18 2.10778 0.00001 0.00000 0.00001 0.00001 2.10779 A19 1.56421 0.00000 0.00000 0.00001 0.00001 1.56422 A20 1.87520 0.00000 0.00000 -0.00001 -0.00001 1.87519 A21 1.73847 -0.00001 0.00000 -0.00031 -0.00031 1.73815 A22 2.19883 0.00000 0.00000 -0.00007 -0.00007 2.19877 A23 2.10138 0.00000 0.00000 0.00018 0.00018 2.10156 A24 1.86722 0.00000 0.00000 0.00004 0.00004 1.86726 A25 1.87513 0.00000 0.00000 0.00003 0.00003 1.87515 A26 1.56418 0.00000 0.00000 -0.00001 -0.00001 1.56417 A27 1.73812 0.00000 0.00000 0.00008 0.00008 1.73820 A28 2.19881 0.00000 0.00000 -0.00001 -0.00001 2.19879 A29 1.86731 0.00000 0.00000 -0.00005 -0.00005 1.86726 A30 2.10154 0.00000 0.00000 0.00002 0.00002 2.10156 A31 1.92412 0.00000 0.00000 0.00003 0.00003 1.92414 A32 1.87300 0.00000 0.00000 -0.00001 -0.00001 1.87299 A33 1.98127 0.00000 0.00000 -0.00001 -0.00001 1.98126 A34 1.85508 0.00000 0.00000 -0.00003 -0.00003 1.85504 A35 1.92029 0.00000 0.00000 0.00002 0.00002 1.92031 A36 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A37 1.98122 0.00001 0.00000 0.00004 0.00004 1.98126 A38 1.92420 -0.00001 0.00000 -0.00004 -0.00004 1.92417 A39 1.87300 0.00000 0.00000 0.00000 0.00000 1.87299 A40 1.92034 0.00000 0.00000 -0.00003 -0.00003 1.92031 A41 1.90511 0.00000 0.00000 0.00002 0.00002 1.90512 A42 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A43 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A44 2.35355 0.00000 0.00000 0.00002 0.00002 2.35357 A45 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A46 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A47 2.35357 0.00000 0.00000 0.00001 0.00001 2.35358 A48 2.02633 0.00000 0.00000 -0.00003 -0.00003 2.02630 A49 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -1.19635 0.00000 0.00000 -0.00005 -0.00005 -1.19640 D2 -2.94916 0.00000 0.00000 0.00009 0.00009 -2.94907 D3 0.59966 0.00000 0.00000 0.00001 0.00001 0.59967 D4 1.77637 0.00000 0.00000 -0.00022 -0.00022 1.77615 D5 0.02355 0.00000 0.00000 -0.00007 -0.00007 0.02348 D6 -2.71082 -0.00001 0.00000 -0.00015 -0.00015 -2.71097 D7 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D8 2.97322 0.00000 0.00000 -0.00009 -0.00009 2.97312 D9 -2.97334 0.00000 0.00000 0.00010 0.00010 -2.97324 D10 -0.00015 0.00000 0.00000 0.00007 0.00007 -0.00008 D11 -1.19589 0.00001 0.00000 0.00051 0.00051 -1.19538 D12 1.03579 0.00000 0.00000 0.00045 0.00045 1.03623 D13 2.97883 0.00000 0.00000 0.00036 0.00036 2.97919 D14 0.92019 0.00000 0.00000 0.00044 0.00044 0.92063 D15 -3.13132 0.00000 0.00000 0.00038 0.00038 -3.13094 D16 -1.18827 0.00000 0.00000 0.00029 0.00029 -1.18798 D17 2.97953 0.00000 0.00000 0.00052 0.00052 2.98005 D18 -1.07197 0.00000 0.00000 0.00045 0.00045 -1.07152 D19 0.87107 0.00000 0.00000 0.00037 0.00037 0.87144 D20 -0.57388 0.00000 0.00000 0.00010 0.00010 -0.57378 D21 -2.73739 0.00000 0.00000 0.00014 0.00014 -2.73724 D22 1.53265 0.00000 0.00000 0.00015 0.00015 1.53280 D23 1.15177 0.00000 0.00000 0.00005 0.00005 1.15182 D24 -1.01174 0.00000 0.00000 0.00009 0.00009 -1.01164 D25 -3.02489 0.00000 0.00000 0.00010 0.00010 -3.02479 D26 2.95673 0.00000 0.00000 0.00005 0.00005 2.95679 D27 0.79323 0.00000 0.00000 0.00009 0.00009 0.79332 D28 -1.21992 0.00000 0.00000 0.00010 0.00010 -1.21982 D29 1.19648 0.00000 0.00000 -0.00005 -0.00005 1.19643 D30 -1.77606 0.00000 0.00000 -0.00002 -0.00002 -1.77607 D31 2.94915 0.00000 0.00000 -0.00008 -0.00008 2.94907 D32 -0.02338 0.00000 0.00000 -0.00005 -0.00005 -0.02343 D33 -0.59966 0.00000 0.00000 0.00000 0.00000 -0.59965 D34 2.71100 0.00001 0.00000 0.00004 0.00004 2.71103 D35 -1.03648 0.00000 0.00000 0.00044 0.00044 -1.03604 D36 1.19515 0.00000 0.00000 0.00043 0.00043 1.19557 D37 -2.97945 0.00000 0.00000 0.00045 0.00045 -2.97900 D38 3.13064 0.00000 0.00000 0.00046 0.00046 3.13110 D39 -0.92092 0.00000 0.00000 0.00045 0.00045 -0.92047 D40 1.18767 0.00000 0.00000 0.00047 0.00047 1.18814 D41 1.07131 0.00000 0.00000 0.00039 0.00039 1.07170 D42 -2.98025 0.00000 0.00000 0.00038 0.00038 -2.97987 D43 -0.87167 0.00000 0.00000 0.00041 0.00041 -0.87126 D44 2.73716 0.00000 0.00000 0.00017 0.00017 2.73732 D45 -1.53285 0.00000 0.00000 0.00013 0.00013 -1.53272 D46 0.57375 0.00000 0.00000 0.00012 0.00012 0.57387 D47 1.01153 0.00000 0.00000 0.00015 0.00015 1.01168 D48 3.02471 0.00000 0.00000 0.00012 0.00012 3.02483 D49 -1.15187 0.00000 0.00000 0.00011 0.00011 -1.15176 D50 -0.79344 0.00000 0.00000 0.00023 0.00023 -0.79322 D51 1.21974 0.00000 0.00000 0.00019 0.00019 1.21993 D52 -2.95685 0.00000 0.00000 0.00018 0.00018 -2.95667 D53 0.00039 0.00000 0.00000 -0.00050 -0.00050 -0.00011 D54 -1.79169 -0.00001 0.00000 -0.00050 -0.00050 -1.79220 D55 1.85340 -0.00001 0.00000 -0.00042 -0.00042 1.85299 D56 1.79257 0.00000 0.00000 -0.00052 -0.00052 1.79205 D57 0.00049 -0.00001 0.00000 -0.00053 -0.00053 -0.00004 D58 -2.63760 -0.00001 0.00000 -0.00044 -0.00044 -2.63804 D59 -1.85302 0.00001 0.00000 -0.00016 -0.00016 -1.85317 D60 2.63809 0.00000 0.00000 -0.00016 -0.00016 2.63792 D61 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00008 D62 -1.93950 0.00000 0.00000 0.00035 0.00035 -1.93916 D63 1.20502 0.00000 0.00000 0.00043 0.00043 1.20545 D64 2.68120 0.00000 0.00000 0.00048 0.00048 2.68168 D65 -0.45746 0.00000 0.00000 0.00057 0.00057 -0.45689 D66 0.00981 0.00000 0.00000 0.00022 0.00022 0.01004 D67 -3.12885 0.00000 0.00000 0.00031 0.00031 -3.12854 D68 1.93931 -0.00001 0.00000 -0.00005 -0.00005 1.93927 D69 -1.20526 0.00000 0.00000 0.00003 0.00003 -1.20523 D70 -0.00981 0.00000 0.00000 -0.00009 -0.00009 -0.00990 D71 3.12880 0.00000 0.00000 -0.00001 -0.00001 3.12878 D72 -2.68160 0.00000 0.00000 0.00000 0.00000 -2.68160 D73 0.45701 0.00000 0.00000 0.00008 0.00008 0.45709 D74 0.00009 0.00000 0.00000 -0.00017 -0.00017 -0.00007 D75 2.16569 0.00000 0.00000 -0.00021 -0.00021 2.16549 D76 -2.08824 0.00000 0.00000 -0.00020 -0.00020 -2.08844 D77 -2.16539 0.00000 0.00000 -0.00021 -0.00021 -2.16560 D78 0.00021 0.00000 0.00000 -0.00025 -0.00025 -0.00004 D79 2.02946 0.00000 0.00000 -0.00025 -0.00025 2.02921 D80 2.08849 0.00000 0.00000 -0.00019 -0.00019 2.08830 D81 -2.02910 0.00000 0.00000 -0.00023 -0.00023 -2.02932 D82 0.00015 0.00000 0.00000 -0.00022 -0.00022 -0.00007 D83 -0.01595 0.00000 0.00000 -0.00028 -0.00028 -0.01623 D84 3.12333 0.00000 0.00000 -0.00035 -0.00035 3.12298 D85 0.01595 0.00000 0.00000 0.00023 0.00023 0.01618 D86 -3.12329 0.00000 0.00000 0.00017 0.00017 -3.12312 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001269 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-2.049253D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3967 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1705 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4898 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1704 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1022 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4897 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4101 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4882 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4882 -DE/DX = 0.0 ! ! R17 R(13,14) 1.124 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1262 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5221 -DE/DX = 0.0 ! ! R20 R(16,17) 1.124 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1262 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4096 -DE/DX = 0.0 ! ! R25 R(20,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1171 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7677 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3964 -DE/DX = 0.0 ! ! A4 A(1,2,7) 92.7379 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4826 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.6944 -DE/DX = 0.0 ! ! A7 A(7,2,12) 97.5613 -DE/DX = 0.0 ! ! A8 A(7,2,16) 99.7936 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.8555 -DE/DX = 0.0 ! ! A10 A(4,3,9) 92.7314 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.4835 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.6958 -DE/DX = 0.0 ! ! A13 A(9,3,11) 97.5576 -DE/DX = 0.0 ! ! A14 A(9,3,13) 99.8031 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.8536 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1176 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3951 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7669 -DE/DX = 0.0 ! ! A19 A(2,7,8) 89.6224 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.441 -DE/DX = 0.0 ! ! A21 A(2,7,19) 99.6069 -DE/DX = 0.0 ! ! A22 A(8,7,9) 125.9839 -DE/DX = 0.0 ! ! A23 A(8,7,19) 120.4003 -DE/DX = 0.0 ! ! A24 A(9,7,19) 106.9839 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.4369 -DE/DX = 0.0 ! ! A26 A(3,9,10) 89.6211 -DE/DX = 0.0 ! ! A27 A(3,9,20) 99.5868 -DE/DX = 0.0 ! ! A28 A(7,9,10) 125.9823 -DE/DX = 0.0 ! ! A29 A(7,9,20) 106.9888 -DE/DX = 0.0 ! ! A30 A(10,9,20) 120.4094 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.2437 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.3151 -DE/DX = 0.0 ! ! A33 A(3,13,16) 113.5182 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.288 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.0245 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1563 -DE/DX = 0.0 ! ! A37 A(2,16,13) 113.5158 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.2487 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.3148 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.0272 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1545 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.2846 -DE/DX = 0.0 ! ! A43 A(7,19,21) 109.0518 -DE/DX = 0.0 ! ! A44 A(7,19,22) 134.8484 -DE/DX = 0.0 ! ! A45 A(21,19,22) 116.0996 -DE/DX = 0.0 ! ! A46 A(9,20,21) 109.0499 -DE/DX = 0.0 ! ! A47 A(9,20,23) 134.8497 -DE/DX = 0.0 ! ! A48 A(21,20,23) 116.1002 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.9171 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -68.5455 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -168.9744 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.3578 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 101.7783 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3494 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.3183 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0016 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3527 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3596 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0085 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -68.5196 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 59.3463 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 170.6746 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 52.7228 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) -179.4114 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -68.0831 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 170.7147 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -61.4194 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 49.9088 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.8812 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.8406 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.8143 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 65.9913 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -57.9682 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -173.3133 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.4084 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.449 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.8961 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 68.5531 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -101.7605 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 168.974 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.3397 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.3577 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 155.3286 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -59.3858 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 68.4769 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -170.71 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) 179.3726 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -52.7647 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 68.0484 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 61.3814 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -170.7559 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -49.9429 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.8275 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.8258 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.8736 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 57.9565 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 173.3032 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -65.9974 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.461 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.8857 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.4149 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0223 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -102.6564 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 106.1922 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 102.7069 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0281 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -151.1232 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -106.17 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 151.1513 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0001 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -111.1254 -DE/DX = 0.0 ! ! D63 D(2,7,19,22) 69.0427 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) 153.6215 -DE/DX = 0.0 ! ! D65 D(8,7,19,22) -26.2104 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) 0.5623 -DE/DX = 0.0 ! ! D67 D(9,7,19,22) -179.2696 -DE/DX = 0.0 ! ! D68 D(3,9,20,21) 111.1144 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) -69.0565 -DE/DX = 0.0 ! ! D70 D(7,9,20,21) -0.5622 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) 179.2669 -DE/DX = 0.0 ! ! D72 D(10,9,20,21) -153.6441 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) 26.1849 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0054 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 124.0852 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.6476 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -124.0676 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0122 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.2794 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.6615 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.2587 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0085 -DE/DX = 0.0 ! ! D83 D(7,19,21,20) -0.9139 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) 178.9534 -DE/DX = 0.0 ! ! D85 D(9,20,21,19) 0.9139 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) -178.9512 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337544 -0.692169 -0.648428 2 6 0 -1.405285 -1.352704 0.150849 3 6 0 -1.396442 1.358292 0.152052 4 6 0 -2.332993 0.704568 -0.647789 5 1 0 -2.946498 -1.246171 -1.377210 6 1 0 -2.938224 1.263172 -1.376165 7 6 0 0.262115 -0.707046 -1.079520 8 1 0 -0.096279 -1.347732 -1.888724 9 6 0 0.266461 0.703047 -1.079229 10 1 0 -0.088380 1.346242 -1.888007 11 1 0 -1.233941 2.443655 0.049467 12 1 0 -1.249868 -2.439013 0.047276 13 6 0 -0.996078 0.761966 1.457216 14 1 0 0.015407 1.143391 1.765141 15 1 0 -1.723274 1.133598 2.232661 16 6 0 -1.001102 -0.760138 1.456596 17 1 0 0.007757 -1.148531 1.764416 18 1 0 -1.730866 -1.127563 2.231646 19 6 0 1.392249 -1.145423 -0.216142 20 6 0 1.399226 1.134209 -0.215706 21 8 0 2.047053 -0.007698 0.297565 22 8 0 1.849121 -2.225861 0.120952 23 8 0 1.862720 2.211708 0.121762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394366 0.000000 3 C 2.393915 2.711011 0.000000 4 C 1.396744 2.393916 1.394356 0.000000 5 H 1.099485 2.172936 3.394782 2.171135 0.000000 6 H 2.171123 3.394773 2.172921 1.099488 2.509357 7 C 2.635202 2.170463 2.921164 2.985570 3.267181 8 H 2.644120 2.423506 3.630118 3.279443 2.897535 9 C 2.985474 2.921291 2.170401 2.635015 3.769794 10 H 3.278782 3.629805 2.423429 2.643515 3.892346 11 H 3.396820 3.801576 1.102245 2.172212 4.310809 12 H 2.172213 1.102247 3.801576 3.396819 2.516065 13 C 2.889252 2.519102 1.489748 2.494331 3.983808 14 H 3.838094 3.294662 2.154427 3.395553 4.935307 15 H 3.465750 3.258337 2.118075 2.975369 4.493412 16 C 2.494358 1.489790 2.519102 2.889245 3.471491 17 H 3.395661 2.154523 3.294791 3.838205 4.313579 18 H 2.975307 2.118114 3.258224 3.465604 3.809944 19 C 3.782019 2.829107 3.765760 4.181652 4.492544 20 C 4.181669 3.766216 2.828642 3.781633 5.089265 21 O 4.537410 3.707992 3.707392 4.537160 5.410567 22 O 4.524635 3.369638 4.835369 5.164151 5.118813 23 O 5.164098 4.835881 3.369180 4.524123 6.110026 6 7 8 9 10 6 H 0.000000 7 C 3.769870 0.000000 8 H 3.893095 1.092582 0.000000 9 C 3.266789 1.410100 2.234404 0.000000 10 H 2.896634 2.234387 2.693986 1.092581 0.000000 11 H 2.516057 3.666021 4.407434 2.560249 2.504083 12 H 4.310789 2.560365 2.503948 3.666171 4.407100 13 C 3.471482 3.189997 4.056573 2.833907 3.515084 14 H 4.313477 3.402511 4.423675 2.889181 3.660247 15 H 3.810055 4.277884 5.078379 3.887549 4.438243 16 C 3.983812 2.833800 3.514988 3.190303 4.056633 17 H 4.935419 2.889218 3.660046 3.403172 4.424175 18 H 4.493287 3.887497 4.438221 4.278124 5.078289 19 C 5.089202 1.488220 2.248149 2.330056 3.346011 20 C 4.491856 2.330111 3.345976 1.488197 2.248226 21 O 5.410126 2.360393 3.342068 2.360345 3.342148 22 O 6.110105 2.503303 2.931636 3.538892 4.533183 23 O 5.117867 3.538946 4.533139 2.503294 2.931722 11 12 13 14 15 11 H 0.000000 12 H 4.882694 0.000000 13 C 2.205995 3.506937 0.000000 14 H 2.488994 4.169604 1.124013 0.000000 15 H 2.592688 4.214685 1.126162 1.800467 0.000000 16 C 3.506924 2.206057 1.522113 2.179888 2.170265 17 H 4.169731 2.489083 2.179920 2.291935 2.902384 18 H 4.214551 2.592824 2.170248 2.902470 2.261174 19 C 4.455210 2.953565 3.484590 3.325635 4.571330 20 C 2.952717 4.455869 2.945287 2.416359 3.967935 21 O 4.103121 4.104098 3.346314 2.757965 4.388909 22 O 5.595960 3.107184 4.336804 4.173455 5.339222 23 O 3.106177 5.596692 3.472451 2.693430 4.298555 16 17 18 19 20 16 C 0.000000 17 H 1.124009 0.000000 18 H 1.126170 1.800432 0.000000 19 C 2.945272 2.416493 3.968103 0.000000 20 C 3.485215 3.326855 4.571939 2.279642 0.000000 21 O 3.346755 2.758963 4.389470 1.409638 1.409637 22 O 3.472184 2.692998 4.298558 1.220538 3.406731 23 O 4.337641 4.174974 5.340057 3.406736 1.220539 21 22 23 21 O 0.000000 22 O 2.233969 0.000000 23 O 2.233976 4.437591 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306851 0.697731 -0.663832 2 6 0 1.371155 1.355399 0.133792 3 6 0 1.370314 -1.355612 0.134609 4 6 0 2.306423 -0.699013 -0.663392 5 1 0 2.915526 1.253632 -1.391400 6 1 0 2.914660 -1.255725 -1.390712 7 6 0 -0.292031 0.704994 -1.099778 8 1 0 0.065980 1.346850 -1.908224 9 6 0 -0.292214 -0.705106 -1.099686 10 1 0 0.066034 -1.347136 -1.907887 11 1 0 1.211210 -2.441436 0.031574 12 1 0 1.212725 2.441258 0.030076 13 6 0 0.965755 -0.760655 1.439105 14 1 0 -0.045173 -1.145109 1.745088 15 1 0 1.692595 -1.130249 2.215856 16 6 0 0.966285 0.761457 1.438701 17 1 0 -0.044289 1.146826 1.744688 18 1 0 1.693513 1.130925 2.215163 19 6 0 -1.425065 1.139910 -0.238453 20 6 0 -1.425312 -1.139732 -0.238339 21 8 0 -2.077465 0.000185 0.273876 22 8 0 -1.885754 2.218948 0.097935 23 8 0 -1.886252 -2.218642 0.098116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200823 0.8807906 0.6753686 ********************************************************************** 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 -- -1.55554 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54277 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148983 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080696 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080740 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148945 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859922 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859927 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.205183 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829380 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205167 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829377 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861887 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861895 13 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892515 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897096 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151506 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892507 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897112 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 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 C 3.677314 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677297 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264532 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263254 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263254 Mulliken atomic charges: 1 1 C -0.148983 2 C -0.080696 3 C -0.080740 4 C -0.148945 5 H 0.140078 6 H 0.140073 7 C -0.205183 8 H 0.170620 9 C -0.205167 10 H 0.170623 11 H 0.138113 12 H 0.138105 13 C -0.151513 14 H 0.107485 15 H 0.102904 16 C -0.151506 17 H 0.107493 18 H 0.102888 19 C 0.322686 20 C 0.322703 21 O -0.264532 22 O -0.263254 23 O -0.263254 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008905 2 C 0.057409 3 C 0.057373 4 C -0.008872 7 C -0.034563 9 C -0.034543 13 C 0.058876 16 C 0.058876 19 C 0.322686 20 C 0.322703 21 O -0.264532 22 O -0.263254 23 O -0.263254 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2722 Y= -0.0006 Z= -1.7786 Tot= 5.5641 N-N= 4.705541470396D+02 E-N=-8.432600073476D+02 KE=-4.715033468199D+01 1|1|UNPC-CHWS-LAP87|FTS|RAM1|ZDO|C10H10O3|NY210|30-Oct-2012|0||# opt=( calcfc,ts,noeigen) freq am1 geom=connectivity||dielsaleder_exo_optimis ation||0,1|C,-2.3375439418,-0.6921686556,-0.648427723|C,-1.4052854706, -1.3527044259,0.1508493338|C,-1.396441702,1.3582915347,0.1520516862|C, -2.3329930936,0.7045680517,-0.6477894132|H,-2.9464976172,-1.2461712983 ,-1.3772101933|H,-2.9382236488,1.2631721004,-1.3761648276|C,0.26211473 3,-0.7070457685,-1.079520433|H,-0.096278596,-1.3477324432,-1.888724048 6|C,0.2664606697,0.7030473302,-1.0792285485|H,-0.088380049,1.346241971 3,-1.888006857|H,-1.2339411913,2.443654761,0.0494671291|H,-1.249867724 9,-2.4390129292,0.0472759934|C,-0.9960781756,0.7619658492,1.457216326| H,0.0154066764,1.1433910844,1.7651407062|H,-1.723274258,1.1335982749,2 .2326613569|C,-1.0011018859,-0.7601383955,1.4565962782|H,0.0077566652, -1.148530686,1.7644156088|H,-1.7308663977,-1.1275630642,2.2316463304|C ,1.3922490982,-1.1454225894,-0.2161421888|C,1.3992263239,1.1342087402, -0.2157055998|O,2.0470528215,-0.0076980122,0.2975648208|O,1.8491211064 ,-2.2258614711,0.1209523826|O,1.8627201078,2.2117081211,0.1217617803|| Version=EM64W-G09RevC.01|State=1-A|HF=-0.0504198|RMSD=5.605e-009|RMSF= 9.812e-006|Dipole=-2.0729247,0.0064458,-0.7036414|PG=C01 [X(C10H10O3)] ||@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 4 minutes 7.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 14:52:40 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ny210\Desktop\Module 3\diels-alder\dielsalder_exo_optimisation.chk ---------------------------- dielsaleder_exo_optimisation ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3375439418,-0.6921686556,-0.648427723 C,0,-1.4052854706,-1.3527044259,0.1508493338 C,0,-1.396441702,1.3582915347,0.1520516862 C,0,-2.3329930936,0.7045680517,-0.6477894132 H,0,-2.9464976172,-1.2461712983,-1.3772101933 H,0,-2.9382236488,1.2631721004,-1.3761648276 C,0,0.262114733,-0.7070457685,-1.079520433 H,0,-0.096278596,-1.3477324432,-1.8887240486 C,0,0.2664606697,0.7030473302,-1.0792285485 H,0,-0.088380049,1.3462419713,-1.888006857 H,0,-1.2339411913,2.443654761,0.0494671291 H,0,-1.2498677249,-2.4390129292,0.0472759934 C,0,-0.9960781756,0.7619658492,1.457216326 H,0,0.0154066764,1.1433910844,1.7651407062 H,0,-1.723274258,1.1335982749,2.2326613569 C,0,-1.0011018859,-0.7601383955,1.4565962782 H,0,0.0077566652,-1.148530686,1.7644156088 H,0,-1.7308663977,-1.1275630642,2.2316463304 C,0,1.3922490982,-1.1454225894,-0.2161421888 C,0,1.3992263239,1.1342087402,-0.2157055998 O,0,2.0470528215,-0.0076980122,0.2975648208 O,0,1.8491211064,-2.2258614711,0.1209523826 O,0,1.8627201078,2.2117081211,0.1217617803 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3967 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1705 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1022 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4898 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1704 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.4897 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0995 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0926 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4101 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4882 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0926 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4882 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.124 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1262 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5221 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.124 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1262 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4096 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1171 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7677 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3964 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 92.7379 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.4826 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.6944 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 97.5613 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 99.7936 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.8555 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 92.7314 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.4835 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.6958 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 97.5576 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 99.8031 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.8536 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.1176 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.3951 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7669 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 89.6224 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.441 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 99.6069 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 125.9839 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 120.4003 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 106.9839 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.4369 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 89.6211 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 99.5868 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 125.9823 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 106.9888 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 120.4094 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.2437 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.3151 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 113.5182 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.288 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.0245 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.1563 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 113.5158 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.2487 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.3148 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.0272 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.1545 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.2846 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 109.0518 calculate D2E/DX2 analytically ! ! A44 A(7,19,22) 134.8484 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 116.0996 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 109.0499 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 134.8497 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 116.1002 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.9171 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -68.5455 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -168.9744 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.3578 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 101.7783 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.3494 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.3183 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0016 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3527 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3596 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0085 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -68.5196 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 59.3463 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 170.6746 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 52.7228 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.4114 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -68.0831 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 170.7147 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -61.4194 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 49.9088 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.8812 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.8406 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.8143 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 65.9913 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -57.9682 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -173.3133 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.4084 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.449 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.8961 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 68.5531 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -101.7605 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 168.974 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.3397 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.3577 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.3286 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -59.3858 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 68.4769 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -170.71 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.3726 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -52.7647 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 68.0484 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 61.3814 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -170.7559 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -49.9429 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.8275 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.8258 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.8736 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 57.9565 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 173.3032 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -65.9974 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.461 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.8857 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.4149 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0223 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -102.6564 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 106.1922 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 102.7069 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0281 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -151.1232 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -106.17 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 151.1513 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0001 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -111.1254 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,22) 69.0427 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,21) 153.6215 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,22) -26.2104 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,21) 0.5623 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,22) -179.2696 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,21) 111.1144 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) -69.0565 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,21) -0.5622 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) 179.2669 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,21) -153.6441 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) 26.1849 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 0.0054 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 124.0852 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -119.6476 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -124.0676 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0122 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 116.2794 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 119.6615 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -116.2587 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0085 calculate D2E/DX2 analytically ! ! D83 D(7,19,21,20) -0.9139 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) 178.9534 calculate D2E/DX2 analytically ! ! D85 D(9,20,21,19) 0.9139 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) -178.9512 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337544 -0.692169 -0.648428 2 6 0 -1.405285 -1.352704 0.150849 3 6 0 -1.396442 1.358292 0.152052 4 6 0 -2.332993 0.704568 -0.647789 5 1 0 -2.946498 -1.246171 -1.377210 6 1 0 -2.938224 1.263172 -1.376165 7 6 0 0.262115 -0.707046 -1.079520 8 1 0 -0.096279 -1.347732 -1.888724 9 6 0 0.266461 0.703047 -1.079229 10 1 0 -0.088380 1.346242 -1.888007 11 1 0 -1.233941 2.443655 0.049467 12 1 0 -1.249868 -2.439013 0.047276 13 6 0 -0.996078 0.761966 1.457216 14 1 0 0.015407 1.143391 1.765141 15 1 0 -1.723274 1.133598 2.232661 16 6 0 -1.001102 -0.760138 1.456596 17 1 0 0.007757 -1.148531 1.764416 18 1 0 -1.730866 -1.127563 2.231646 19 6 0 1.392249 -1.145423 -0.216142 20 6 0 1.399226 1.134209 -0.215706 21 8 0 2.047053 -0.007698 0.297565 22 8 0 1.849121 -2.225861 0.120952 23 8 0 1.862720 2.211708 0.121762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394366 0.000000 3 C 2.393915 2.711011 0.000000 4 C 1.396744 2.393916 1.394356 0.000000 5 H 1.099485 2.172936 3.394782 2.171135 0.000000 6 H 2.171123 3.394773 2.172921 1.099488 2.509357 7 C 2.635202 2.170463 2.921164 2.985570 3.267181 8 H 2.644120 2.423506 3.630118 3.279443 2.897535 9 C 2.985474 2.921291 2.170401 2.635015 3.769794 10 H 3.278782 3.629805 2.423429 2.643515 3.892346 11 H 3.396820 3.801576 1.102245 2.172212 4.310809 12 H 2.172213 1.102247 3.801576 3.396819 2.516065 13 C 2.889252 2.519102 1.489748 2.494331 3.983808 14 H 3.838094 3.294662 2.154427 3.395553 4.935307 15 H 3.465750 3.258337 2.118075 2.975369 4.493412 16 C 2.494358 1.489790 2.519102 2.889245 3.471491 17 H 3.395661 2.154523 3.294791 3.838205 4.313579 18 H 2.975307 2.118114 3.258224 3.465604 3.809944 19 C 3.782019 2.829107 3.765760 4.181652 4.492544 20 C 4.181669 3.766216 2.828642 3.781633 5.089265 21 O 4.537410 3.707992 3.707392 4.537160 5.410567 22 O 4.524635 3.369638 4.835369 5.164151 5.118813 23 O 5.164098 4.835881 3.369180 4.524123 6.110026 6 7 8 9 10 6 H 0.000000 7 C 3.769870 0.000000 8 H 3.893095 1.092582 0.000000 9 C 3.266789 1.410100 2.234404 0.000000 10 H 2.896634 2.234387 2.693986 1.092581 0.000000 11 H 2.516057 3.666021 4.407434 2.560249 2.504083 12 H 4.310789 2.560365 2.503948 3.666171 4.407100 13 C 3.471482 3.189997 4.056573 2.833907 3.515084 14 H 4.313477 3.402511 4.423675 2.889181 3.660247 15 H 3.810055 4.277884 5.078379 3.887549 4.438243 16 C 3.983812 2.833800 3.514988 3.190303 4.056633 17 H 4.935419 2.889218 3.660046 3.403172 4.424175 18 H 4.493287 3.887497 4.438221 4.278124 5.078289 19 C 5.089202 1.488220 2.248149 2.330056 3.346011 20 C 4.491856 2.330111 3.345976 1.488197 2.248226 21 O 5.410126 2.360393 3.342068 2.360345 3.342148 22 O 6.110105 2.503303 2.931636 3.538892 4.533183 23 O 5.117867 3.538946 4.533139 2.503294 2.931722 11 12 13 14 15 11 H 0.000000 12 H 4.882694 0.000000 13 C 2.205995 3.506937 0.000000 14 H 2.488994 4.169604 1.124013 0.000000 15 H 2.592688 4.214685 1.126162 1.800467 0.000000 16 C 3.506924 2.206057 1.522113 2.179888 2.170265 17 H 4.169731 2.489083 2.179920 2.291935 2.902384 18 H 4.214551 2.592824 2.170248 2.902470 2.261174 19 C 4.455210 2.953565 3.484590 3.325635 4.571330 20 C 2.952717 4.455869 2.945287 2.416359 3.967935 21 O 4.103121 4.104098 3.346314 2.757965 4.388909 22 O 5.595960 3.107184 4.336804 4.173455 5.339222 23 O 3.106177 5.596692 3.472451 2.693430 4.298555 16 17 18 19 20 16 C 0.000000 17 H 1.124009 0.000000 18 H 1.126170 1.800432 0.000000 19 C 2.945272 2.416493 3.968103 0.000000 20 C 3.485215 3.326855 4.571939 2.279642 0.000000 21 O 3.346755 2.758963 4.389470 1.409638 1.409637 22 O 3.472184 2.692998 4.298558 1.220538 3.406731 23 O 4.337641 4.174974 5.340057 3.406736 1.220539 21 22 23 21 O 0.000000 22 O 2.233969 0.000000 23 O 2.233976 4.437591 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306851 0.697731 -0.663832 2 6 0 1.371155 1.355399 0.133792 3 6 0 1.370314 -1.355612 0.134609 4 6 0 2.306423 -0.699013 -0.663392 5 1 0 2.915526 1.253632 -1.391400 6 1 0 2.914660 -1.255725 -1.390712 7 6 0 -0.292031 0.704994 -1.099778 8 1 0 0.065980 1.346850 -1.908224 9 6 0 -0.292214 -0.705106 -1.099686 10 1 0 0.066034 -1.347136 -1.907887 11 1 0 1.211210 -2.441436 0.031574 12 1 0 1.212725 2.441258 0.030076 13 6 0 0.965755 -0.760655 1.439105 14 1 0 -0.045173 -1.145109 1.745088 15 1 0 1.692595 -1.130249 2.215856 16 6 0 0.966285 0.761457 1.438701 17 1 0 -0.044289 1.146826 1.744688 18 1 0 1.693513 1.130925 2.215163 19 6 0 -1.425065 1.139910 -0.238453 20 6 0 -1.425312 -1.139732 -0.238339 21 8 0 -2.077465 0.000185 0.273876 22 8 0 -1.885754 2.218948 0.097935 23 8 0 -1.886252 -2.218642 0.098116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200823 0.8807906 0.6753686 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5541470396 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\ny210\Desktop\Module 3\diels-alder\dielsalder_exo_optimisation.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) = -0.504198310138E-01 A.U. after 2 cycles Convg = 0.9364D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.49D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.41D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.40D-09 Max=8.84D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55554 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54277 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148983 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080696 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080740 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148945 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859922 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859927 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.205183 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829380 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205167 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829377 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861887 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861895 13 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892515 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897096 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151506 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892507 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897112 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 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 C 3.677314 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677297 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264532 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263254 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263254 Mulliken atomic charges: 1 1 C -0.148983 2 C -0.080696 3 C -0.080740 4 C -0.148945 5 H 0.140078 6 H 0.140073 7 C -0.205183 8 H 0.170620 9 C -0.205167 10 H 0.170623 11 H 0.138113 12 H 0.138105 13 C -0.151513 14 H 0.107485 15 H 0.102904 16 C -0.151506 17 H 0.107493 18 H 0.102888 19 C 0.322686 20 C 0.322703 21 O -0.264532 22 O -0.263254 23 O -0.263254 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008905 2 C 0.057409 3 C 0.057373 4 C -0.008872 7 C -0.034563 9 C -0.034543 13 C 0.058876 16 C 0.058876 19 C 0.322686 20 C 0.322703 21 O -0.264532 22 O -0.263254 23 O -0.263254 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157144 2 C -0.119413 3 C -0.119521 4 C -0.157019 5 H 0.140658 6 H 0.140650 7 C -0.136028 8 H 0.094432 9 C -0.136048 10 H 0.094450 11 H 0.098370 12 H 0.098354 13 C -0.063175 14 H 0.057099 15 H 0.058143 16 C -0.063132 17 H 0.057107 18 H 0.058125 19 C 1.154973 20 C 1.155026 21 O -0.819616 22 O -0.718148 23 O -0.718161 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016487 2 C -0.021059 3 C -0.021152 4 C -0.016369 5 H 0.000000 6 H 0.000000 7 C -0.041597 8 H 0.000000 9 C -0.041597 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.052067 14 H 0.000000 15 H 0.000000 16 C 0.052101 17 H 0.000000 18 H 0.000000 19 C 1.154973 20 C 1.155026 21 O -0.819616 22 O -0.718148 23 O -0.718161 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2722 Y= -0.0006 Z= -1.7786 Tot= 5.5641 N-N= 4.705541470396D+02 E-N=-8.432600073229D+02 KE=-4.715033468174D+01 Exact polarizability: 112.811 0.003 122.739 -7.072 -0.004 70.262 Approx polarizability: 87.612 0.005 117.868 -8.111 -0.007 51.673 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.1853 -1.1065 -0.5165 -0.0047 0.6968 1.3493 Low frequencies --- 2.4957 60.8538 123.8654 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.1853 60.8538 123.8654 Red. masses -- 7.0426 4.4895 7.1635 Frc consts -- 2.7371 0.0098 0.0648 IR Inten -- 96.9197 0.5531 0.0411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 2 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 3 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 4 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 5 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 6 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 7 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 8 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 9 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 10 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 11 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 12 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 13 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.04 0.04 0.00 14 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 15 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 16 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.05 0.04 0.00 17 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 18 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 19 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 20 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 21 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.1988 167.5009 218.8977 Red. masses -- 8.3626 14.4027 4.4328 Frc consts -- 0.0955 0.2381 0.1251 IR Inten -- 4.1523 0.3671 0.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 0.09 0.07 2 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 0.11 0.15 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 0.11 -0.15 4 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.07 5 1 0.04 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 6 1 0.04 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 7 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 -0.10 0.00 8 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 9 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 -0.10 0.00 10 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 11 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 12 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 13 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.10 14 1 0.24 0.01 0.05 -0.10 0.00 0.00 -0.22 0.20 -0.16 15 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.18 -0.11 16 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.10 17 1 0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 0.20 0.16 18 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.18 0.11 19 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 -0.07 -0.03 20 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 -0.07 0.03 21 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 22 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 0.04 -0.05 -0.08 23 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 -0.04 -0.05 0.08 7 8 9 A A A Frequencies -- 234.7144 257.7703 359.4056 Red. masses -- 3.8326 1.9110 3.0027 Frc consts -- 0.1244 0.0748 0.2285 IR Inten -- 3.3452 0.1320 2.8043 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 2 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 3 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 4 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 5 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 6 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 7 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 8 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 9 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 10 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 11 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 12 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 13 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 14 1 -0.15 -0.01 -0.26 0.27 -0.11 0.28 0.20 0.00 0.24 15 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 16 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 17 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 0.20 0.00 0.24 18 1 -0.23 -0.01 -0.05 -0.40 0.20 0.14 0.33 0.01 -0.12 19 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 20 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 21 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 22 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 23 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 10 11 12 A A A Frequencies -- 390.6327 446.5960 500.7886 Red. masses -- 11.0382 7.0435 2.1241 Frc consts -- 0.9924 0.8277 0.3139 IR Inten -- 19.5906 0.0301 0.0484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.06 0.04 0.00 0.06 0.13 0.02 0.13 2 6 0.04 0.01 0.05 -0.10 -0.01 -0.05 -0.08 -0.03 -0.07 3 6 0.04 -0.01 0.05 0.10 -0.01 0.05 0.08 -0.03 0.07 4 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 -0.13 0.02 -0.13 5 1 -0.15 0.00 -0.13 0.14 0.04 0.18 0.42 0.06 0.40 6 1 -0.15 0.00 -0.13 -0.14 0.04 -0.18 -0.42 0.06 -0.40 7 6 0.16 0.02 -0.10 0.21 0.02 0.29 0.00 -0.01 -0.04 8 1 0.20 -0.02 -0.12 0.10 0.17 0.34 -0.02 -0.07 -0.09 9 6 0.16 -0.02 -0.10 -0.21 0.02 -0.29 0.00 -0.01 0.04 10 1 0.20 0.02 -0.12 -0.10 0.17 -0.34 0.02 -0.07 0.09 11 1 0.12 -0.03 0.10 0.02 0.01 0.05 0.10 -0.03 0.08 12 1 0.12 0.03 0.10 -0.02 0.01 -0.05 -0.10 -0.03 -0.08 13 6 -0.03 0.00 0.02 0.05 0.07 0.00 -0.02 0.00 0.02 14 1 -0.06 0.01 -0.05 0.05 0.03 -0.05 -0.08 0.04 -0.11 15 1 -0.10 -0.01 0.08 0.04 0.14 0.04 -0.17 -0.01 0.16 16 6 -0.03 0.00 0.02 -0.05 0.07 0.00 0.02 0.00 -0.02 17 1 -0.06 -0.01 -0.05 -0.05 0.03 0.05 0.08 0.04 0.11 18 1 -0.10 0.01 0.08 -0.04 0.14 -0.04 0.17 -0.01 -0.16 19 6 0.13 0.01 -0.12 0.14 -0.07 0.26 -0.01 0.02 -0.04 20 6 0.13 -0.01 -0.12 -0.14 -0.07 -0.26 0.01 0.02 0.04 21 8 0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 0.02 0.00 22 8 -0.31 -0.28 0.25 0.02 0.01 -0.15 -0.02 -0.01 0.03 23 8 -0.31 0.28 0.25 -0.02 0.01 0.15 0.02 -0.01 -0.03 13 14 15 A A A Frequencies -- 554.9243 581.9165 601.5044 Red. masses -- 6.2306 5.5741 5.5633 Frc consts -- 1.1304 1.1121 1.1859 IR Inten -- 17.4562 0.4702 1.3388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 -0.14 0.02 0.16 2 6 -0.01 0.00 0.03 0.10 0.07 -0.12 -0.03 0.31 -0.04 3 6 0.01 0.00 -0.03 -0.10 0.07 0.12 -0.03 -0.31 -0.04 4 6 0.05 -0.02 0.00 -0.12 0.18 0.16 -0.14 -0.02 0.16 5 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 0.03 -0.19 0.13 6 1 0.15 0.00 0.08 -0.19 0.03 0.21 0.03 0.19 0.13 7 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 0.04 -0.01 0.04 8 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 0.03 0.00 0.04 9 6 -0.19 -0.14 0.01 -0.05 -0.01 -0.02 0.04 0.01 0.04 10 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 0.03 0.00 0.04 11 1 0.01 -0.01 0.02 0.01 0.07 -0.10 -0.03 -0.30 -0.06 12 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 -0.03 0.30 -0.06 13 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 0.05 -0.03 -0.18 14 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 0.12 0.02 0.08 15 1 0.05 0.05 -0.07 0.01 -0.14 0.19 0.22 0.13 -0.24 16 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 0.05 0.03 -0.18 17 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 0.12 -0.02 0.08 18 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 0.22 -0.13 -0.24 19 6 0.23 0.13 -0.06 0.07 0.01 0.03 0.09 0.00 0.09 20 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 0.09 0.00 0.09 21 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 -0.07 22 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 -0.02 -0.01 -0.02 23 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 -0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 674.2517 698.0830 734.5357 Red. masses -- 6.7825 12.1758 6.0658 Frc consts -- 1.8167 3.4959 1.9282 IR Inten -- 9.2673 0.8712 4.8235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 0.01 2 6 0.02 0.13 0.02 0.01 -0.02 0.00 0.04 0.00 0.02 3 6 0.02 -0.13 0.02 0.01 0.02 0.00 -0.04 0.00 -0.02 4 6 -0.05 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 5 1 0.07 -0.06 0.07 0.02 0.01 0.01 0.03 0.00 0.03 6 1 0.07 0.06 0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 7 6 0.05 0.03 0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 8 1 0.29 -0.08 0.12 0.01 -0.25 -0.13 -0.42 -0.22 -0.16 9 6 0.05 -0.03 0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 10 1 0.29 0.08 0.12 0.01 0.25 -0.13 0.42 -0.22 0.16 11 1 0.23 -0.17 0.13 0.01 0.02 -0.01 0.12 -0.04 0.10 12 1 0.23 0.17 0.13 0.01 -0.02 -0.01 -0.12 -0.04 -0.10 13 6 0.06 -0.01 -0.04 0.00 0.00 0.01 0.01 0.00 -0.01 14 1 -0.02 0.09 -0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 15 1 -0.05 -0.02 0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 16 6 0.06 0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.01 17 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 18 1 -0.05 0.02 0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 19 6 -0.27 0.03 -0.33 0.05 0.39 0.04 0.09 0.06 0.30 20 6 -0.27 -0.03 -0.33 0.05 -0.39 0.04 -0.09 0.06 -0.30 21 8 0.13 0.00 0.16 0.31 0.00 -0.27 0.00 0.03 0.00 22 8 0.05 0.05 0.08 -0.13 0.38 0.07 -0.09 0.11 -0.02 23 8 0.05 -0.05 0.08 -0.13 -0.37 0.07 0.09 0.11 0.02 19 20 21 A A A Frequencies -- 771.5577 802.3033 819.7408 Red. masses -- 5.8248 1.1455 1.2141 Frc consts -- 2.0430 0.4344 0.4807 IR Inten -- 7.5722 72.0744 0.3808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 2 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 3 6 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 4 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 5 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.02 -0.04 6 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.02 -0.04 7 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 8 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 9 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 10 1 0.24 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 11 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 12 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 13 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 14 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 15 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.32 0.26 -0.24 16 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 17 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 18 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 19 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 20 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5523 891.9150 971.0760 Red. masses -- 1.5089 1.1532 1.4855 Frc consts -- 0.6846 0.5405 0.8253 IR Inten -- 1.2828 13.6462 1.0162 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 2 6 0.03 -0.08 0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 3 6 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 4 6 -0.08 0.04 0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 5 1 -0.05 0.01 -0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 6 1 0.05 0.01 0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 7 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 8 1 0.02 0.07 0.02 0.38 0.09 0.28 0.41 0.16 0.32 9 6 0.00 0.04 0.02 0.00 0.02 0.01 0.06 -0.01 0.02 10 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 11 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 12 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 13 6 -0.03 0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 0.07 14 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 15 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 16 6 0.03 0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 17 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 18 1 -0.14 0.03 0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 19 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.01 20 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7432 984.8422 996.8469 Red. masses -- 1.3222 1.4604 2.0541 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0539 2.7314 0.1072 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 2 6 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.14 0.01 3 6 -0.07 0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 4 6 0.02 0.00 0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 5 1 -0.20 0.00 -0.13 0.41 0.04 0.39 0.02 -0.11 0.11 6 1 -0.20 0.00 -0.14 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 7 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 8 1 0.26 0.17 0.23 0.24 0.13 0.22 -0.29 -0.11 -0.22 9 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 10 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 11 1 0.37 -0.05 0.28 0.15 -0.03 0.07 0.34 0.05 0.28 12 1 0.37 0.05 0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 13 6 0.03 0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 14 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 15 1 -0.03 -0.15 -0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 16 6 0.03 -0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 17 1 -0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 18 1 -0.03 0.15 -0.06 -0.03 0.00 0.04 -0.08 -0.14 0.13 19 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 20 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 21 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1299 1063.8139 1068.9833 Red. masses -- 1.6383 2.0735 2.1185 Frc consts -- 1.0828 1.3826 1.4263 IR Inten -- 0.0567 1.9126 19.0521 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 2 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 3 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 4 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 5 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 6 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 7 6 0.00 0.00 0.04 -0.01 -0.01 0.04 -0.08 -0.03 0.08 8 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 9 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 10 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 11 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 12 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 13 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 14 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 15 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 16 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 17 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.13 18 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 -0.03 0.04 0.02 19 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 20 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 21 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 22 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 23 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9773 1099.5521 1101.8371 Red. masses -- 1.1758 5.0945 1.6994 Frc consts -- 0.8321 3.6290 1.2156 IR Inten -- 3.1876 2.8811 9.3795 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 2 6 0.01 0.01 0.02 0.01 0.02 0.02 0.06 -0.08 0.08 3 6 0.01 -0.01 0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 4 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 5 1 0.01 0.00 0.01 0.01 0.03 0.02 -0.15 0.36 0.20 6 1 0.01 0.00 0.01 0.01 -0.03 0.02 0.15 0.36 -0.20 7 6 0.05 0.03 -0.03 0.23 0.01 -0.19 0.03 0.02 0.01 8 1 -0.32 0.56 0.22 0.36 -0.23 -0.33 -0.11 -0.09 -0.14 9 6 0.05 -0.03 -0.03 0.23 -0.01 -0.20 -0.04 0.02 -0.01 10 1 -0.32 -0.56 0.22 0.36 0.23 -0.33 0.11 -0.09 0.14 11 1 -0.13 0.01 0.04 -0.15 0.00 0.09 0.15 -0.11 -0.02 12 1 -0.13 -0.01 0.04 -0.15 0.00 0.09 -0.15 -0.11 0.02 13 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.02 0.01 0.10 14 1 0.02 -0.03 -0.03 0.01 0.00 0.00 -0.07 0.26 0.12 15 1 -0.01 0.11 0.05 0.00 0.10 0.04 -0.12 0.17 0.27 16 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 17 1 0.02 0.03 -0.03 0.01 0.00 -0.01 0.07 0.26 -0.12 18 1 -0.01 -0.11 0.05 0.00 -0.10 0.04 0.12 0.17 -0.27 19 6 -0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 20 6 -0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 21 8 0.02 0.00 -0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 22 8 -0.01 0.03 0.01 -0.06 0.13 0.04 0.00 0.01 0.00 23 8 -0.01 -0.03 0.01 -0.06 -0.13 0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6089 1167.4969 1182.3556 Red. masses -- 1.1602 1.1565 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3475 3.2318 0.6741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 2 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.04 0.04 3 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 4 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 5 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 6 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 7 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 8 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 9 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 10 1 0.09 0.03 0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 11 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 12 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 0.20 -0.06 -0.38 13 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 14 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 15 1 -0.09 0.38 0.29 -0.01 0.51 0.17 0.05 -0.10 -0.12 16 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 17 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 18 1 -0.09 -0.39 0.29 0.02 0.51 -0.17 0.05 0.10 -0.12 19 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.6931 1203.0930 1208.2519 Red. masses -- 1.4799 1.5013 2.0229 Frc consts -- 1.2528 1.2803 1.7400 IR Inten -- 92.4002 0.8581 162.3408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 2 6 0.01 -0.01 -0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 3 6 -0.01 -0.01 0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 4 6 0.00 0.02 0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 5 1 -0.11 0.27 0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 6 1 0.11 0.27 -0.09 -0.21 -0.55 0.10 0.10 0.26 -0.09 7 6 -0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 8 1 -0.11 0.12 0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 9 6 0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 10 1 0.11 0.12 -0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 11 1 -0.31 -0.01 0.47 -0.11 -0.10 0.22 -0.25 -0.01 0.42 12 1 0.31 -0.01 -0.47 -0.11 0.10 0.22 0.25 -0.02 -0.42 13 6 -0.01 -0.01 -0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 14 1 0.03 -0.18 -0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 15 1 0.01 -0.04 -0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 16 6 0.01 -0.01 0.01 0.00 0.04 0.03 0.01 -0.01 0.01 17 1 -0.03 -0.18 0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 18 1 -0.01 -0.04 0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 19 6 0.05 0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 20 6 -0.05 0.07 0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 21 8 0.00 -0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 22 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 23 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7434 1303.9563 1335.8861 Red. masses -- 1.1072 2.6340 1.3207 Frc consts -- 1.0075 2.6387 1.3887 IR Inten -- 3.2013 0.0534 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 2 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 3 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 4 6 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 5 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 6 1 0.03 0.04 -0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 7 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 8 1 0.05 0.00 0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 9 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 10 1 0.05 0.00 0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 11 1 0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 0.02 -0.31 12 1 0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 13 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 14 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 15 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 16 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 17 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 18 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 19 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5146 1401.5140 1409.3592 Red. masses -- 8.1512 1.1166 3.5022 Frc consts -- 9.2992 1.2923 4.0985 IR Inten -- 220.4352 5.3794 1.5297 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 2 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 3 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 4 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 5 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 6 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 7 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 9 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 11 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 12 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 13 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 14 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 15 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.07 -0.19 -0.18 16 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 17 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 18 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.07 0.19 -0.19 19 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1659 1442.3811 1470.7621 Red. masses -- 1.1211 2.2878 6.0532 Frc consts -- 1.3228 2.8043 7.7147 IR Inten -- 3.2388 2.8773 95.6554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 2 6 0.00 -0.01 0.00 -0.02 -0.07 0.08 -0.02 0.06 0.18 3 6 0.00 0.01 0.00 0.02 -0.08 -0.08 -0.02 -0.06 0.18 4 6 -0.01 0.01 0.01 0.03 0.05 -0.02 0.07 0.15 -0.06 5 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 6 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 8 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 10 1 -0.02 -0.01 0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 11 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 -0.13 -0.01 -0.11 12 1 0.00 -0.01 -0.01 0.05 -0.07 -0.03 -0.13 0.01 -0.11 13 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 14 1 0.23 -0.23 0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 15 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 16 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 -0.01 -0.06 17 1 0.23 0.24 0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 18 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 19 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 20 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 21 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1531 1665.7562 1691.8071 Red. masses -- 4.5786 9.5869 8.3911 Frc consts -- 6.4323 15.6729 14.1505 IR Inten -- 1.9051 14.3441 17.1334 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 2 6 -0.17 0.01 0.22 0.11 -0.12 -0.17 0.26 -0.13 -0.31 3 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 -0.26 -0.13 0.31 4 6 0.09 -0.24 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 5 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 6 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 7 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.00 0.01 8 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 9 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 10 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 11 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 12 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 13 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 14 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 15 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 16 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 17 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 18 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 19 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6202 2175.9999 2980.7531 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1399 35.9072 5.6899 IR Inten -- 632.3473 202.2845 0.0433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 8 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 9 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 10 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 12 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 14 1 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.40 -0.16 0.14 15 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 0.18 -0.38 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 17 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.40 -0.16 -0.14 18 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 0.18 0.38 19 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 20 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 21 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.15 -0.34 -0.11 0.14 -0.31 -0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 0.11 0.14 0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4252 3071.9656 3073.2020 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8263 5.8521 IR Inten -- 17.0937 11.7076 4.7050 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 14 1 0.38 0.16 -0.14 0.50 0.18 -0.14 0.49 0.18 -0.13 15 1 0.34 -0.19 0.39 -0.30 0.13 -0.30 -0.31 0.14 -0.31 16 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 17 1 0.38 -0.16 -0.13 0.50 -0.18 -0.14 -0.49 0.18 0.13 18 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 0.31 0.14 0.31 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2283 3166.3956 3186.6704 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3685 6.3682 6.4458 IR Inten -- 57.6780 4.6841 32.5372 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.03 -0.04 2 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.03 0.04 5 1 -0.06 -0.06 0.07 0.08 0.08 -0.10 -0.39 -0.35 0.46 6 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 0.39 -0.35 -0.46 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 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 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 0.10 0.68 0.07 0.10 0.68 0.07 -0.02 -0.11 -0.01 12 1 -0.10 0.69 -0.07 0.10 -0.67 0.07 0.02 -0.11 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8713 3224.4756 3230.5714 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5412 6.6196 6.6846 IR Inten -- 59.2430 46.3340 82.8225 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 6 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 7 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 8 1 0.01 0.02 -0.02 -0.24 -0.41 0.52 -0.23 -0.41 0.52 9 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 10 1 0.01 -0.02 -0.02 0.24 -0.41 -0.52 -0.23 0.41 0.52 11 1 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 12 1 0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.196262049.001502672.23162 X 1.00000 0.00001 -0.00254 Y -0.00001 1.00000 0.00001 Z 0.00254 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88079 0.67537 1 imaginary frequencies ignored. Zero-point vibrational energy 486503.2 (Joules/Mol) 116.27706 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.55 178.21 200.28 241.00 314.94 (Kelvin) 337.70 370.87 517.10 562.03 642.55 720.52 798.41 837.25 865.43 970.10 1004.38 1056.83 1110.10 1154.33 1179.42 1262.60 1283.27 1397.16 1405.31 1416.97 1434.24 1523.85 1530.59 1538.03 1576.86 1582.01 1585.30 1669.86 1679.77 1701.14 1724.65 1730.98 1738.40 1788.03 1876.10 1922.04 2002.08 2016.46 2027.75 2036.11 2075.26 2116.10 2221.69 2396.65 2434.13 3019.44 3130.77 4288.63 4321.25 4419.87 4421.65 4554.05 4555.73 4584.90 4599.58 4639.30 4648.07 Zero-point correction= 0.185299 (Hartree/Particle) Thermal correction to Energy= 0.195300 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149536 Sum of electronic and zero-point Energies= 0.134879 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.242 98.307 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.775 33.281 26.397 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.843 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165406D-68 -68.781450 -158.375141 Total V=0 0.281920D+17 16.450126 37.877815 Vib (Bot) 0.173847D-82 -82.759833 -190.561558 Vib (Bot) 1 0.339308D+01 0.530595 1.221740 Vib (Bot) 2 0.164834D+01 0.217046 0.499766 Vib (Bot) 3 0.146107D+01 0.164672 0.379171 Vib (Bot) 4 0.120411D+01 0.080666 0.185739 Vib (Bot) 5 0.904052D+00 -0.043807 -0.100868 Vib (Bot) 6 0.837395D+00 -0.077070 -0.177459 Vib (Bot) 7 0.754330D+00 -0.122438 -0.281925 Vib (Bot) 8 0.510184D+00 -0.292273 -0.672983 Vib (Bot) 9 0.459383D+00 -0.337826 -0.777872 Vib (Bot) 10 0.385046D+00 -0.414487 -0.954392 Vib (Bot) 11 0.327959D+00 -0.484181 -1.114867 Vib (Bot) 12 0.281461D+00 -0.550581 -1.267760 Vib (Bot) 13 0.261360D+00 -0.582761 -1.341857 Vib (Bot) 14 0.247860D+00 -0.605794 -1.394893 Vib (V=0) 0.296308D+03 2.471743 5.691399 Vib (V=0) 1 0.392973D+01 0.594362 1.368570 Vib (V=0) 2 0.222250D+01 0.346842 0.798633 Vib (V=0) 3 0.204426D+01 0.310536 0.715035 Vib (V=0) 4 0.180379D+01 0.256187 0.589892 Vib (V=0) 5 0.153311D+01 0.185573 0.427296 Vib (V=0) 6 0.147531D+01 0.168883 0.388868 Vib (V=0) 7 0.140499D+01 0.147675 0.340033 Vib (V=0) 8 0.121434D+01 0.084342 0.194204 Vib (V=0) 9 0.117899D+01 0.071511 0.164661 Vib (V=0) 10 0.113108D+01 0.053493 0.123172 Vib (V=0) 11 0.109796D+01 0.040587 0.093455 Vib (V=0) 12 0.107378D+01 0.030914 0.071183 Vib (V=0) 13 0.106419D+01 0.027019 0.062213 Vib (V=0) 14 0.105806D+01 0.024512 0.056440 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101875D+07 6.008068 13.834087 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009485 -0.000021681 0.000008009 2 6 0.000018334 0.000006279 0.000026172 3 6 0.000001398 0.000012261 0.000008898 4 6 -0.000016045 0.000013917 -0.000011439 5 1 0.000005614 0.000000721 -0.000008033 6 1 0.000000211 -0.000000084 -0.000003265 7 6 0.000029320 -0.000010164 0.000000678 8 1 -0.000013943 0.000005067 0.000004089 9 6 -0.000006915 0.000010245 0.000003864 10 1 0.000003910 -0.000002159 -0.000001277 11 1 0.000002482 0.000004293 -0.000006818 12 1 0.000004669 0.000002018 -0.000004428 13 6 0.000011829 -0.000030409 0.000003719 14 1 0.000002712 0.000000415 0.000004540 15 1 0.000000775 -0.000000223 0.000002170 16 6 -0.000013012 0.000017253 -0.000014986 17 1 0.000003525 0.000001016 -0.000006716 18 1 0.000001128 -0.000000720 -0.000003447 19 6 -0.000010614 -0.000001361 0.000004880 20 6 0.000003728 -0.000004549 -0.000003753 21 8 -0.000012373 -0.000000408 0.000001945 22 8 -0.000001750 0.000010659 -0.000002879 23 8 -0.000005500 -0.000012386 -0.000001923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030409 RMS 0.000009812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020862 RMS 0.000005159 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06892 0.00192 0.00418 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03328 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03882 0.04445 0.04966 0.04988 0.06274 Eigenvalues --- 0.06516 0.07151 0.07719 0.07986 0.08412 Eigenvalues --- 0.09239 0.11053 0.11085 0.11591 0.12002 Eigenvalues --- 0.13307 0.14381 0.16820 0.17316 0.25813 Eigenvalues --- 0.30814 0.31428 0.31613 0.32106 0.33621 Eigenvalues --- 0.34300 0.35234 0.35280 0.35700 0.36326 Eigenvalues --- 0.37292 0.38076 0.38876 0.39478 0.40227 Eigenvalues --- 0.40624 0.43479 0.50260 0.53259 0.60944 Eigenvalues --- 0.67507 1.17541 1.18481 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D58 D60 1 0.56840 0.56832 -0.14906 -0.13630 0.13624 R1 R7 R2 D33 D3 1 -0.13098 -0.13097 0.12989 0.11396 -0.11395 Angle between quadratic step and forces= 73.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025014 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63497 0.00001 0.00000 0.00002 0.00002 2.63499 R2 2.63946 0.00002 0.00000 0.00003 0.00003 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10158 -0.00001 0.00000 -0.00013 -0.00013 4.10145 R5 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R6 2.81529 -0.00002 0.00000 -0.00005 -0.00005 2.81524 R7 2.63495 0.00002 0.00000 0.00004 0.00004 2.63499 R8 4.10146 0.00000 0.00000 -0.00001 -0.00001 4.10145 R9 2.08294 0.00001 0.00000 0.00001 0.00001 2.08295 R10 2.81522 0.00001 0.00000 0.00003 0.00003 2.81524 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R13 2.66470 0.00000 0.00000 0.00002 0.00002 2.66472 R14 2.81233 -0.00001 0.00000 -0.00006 -0.00006 2.81227 R15 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R16 2.81228 -0.00001 0.00000 -0.00001 -0.00001 2.81227 R17 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R18 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R19 2.87638 -0.00002 0.00000 -0.00006 -0.00006 2.87632 R20 2.12407 0.00000 0.00000 0.00002 0.00002 2.12409 R21 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12815 R22 2.66383 -0.00001 0.00000 -0.00001 -0.00001 2.66382 R23 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30648 R24 2.66383 -0.00001 0.00000 -0.00001 -0.00001 2.66382 R25 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30648 A1 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A2 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.10131 0.00000 0.00000 -0.00003 -0.00003 2.10129 A4 1.61858 0.00000 0.00000 -0.00006 -0.00006 1.61852 A5 2.10282 0.00000 0.00000 0.00000 0.00000 2.10281 A6 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A7 1.70277 0.00000 0.00000 -0.00013 -0.00013 1.70263 A8 1.74173 -0.00001 0.00000 0.00011 0.00011 1.74184 A9 2.02206 0.00000 0.00000 0.00003 0.00003 2.02209 A10 1.61847 0.00000 0.00000 0.00005 0.00005 1.61852 A11 2.10283 0.00000 0.00000 -0.00002 -0.00002 2.10281 A12 2.08909 0.00000 0.00000 -0.00002 -0.00002 2.08907 A13 1.70270 0.00000 0.00000 -0.00007 -0.00007 1.70263 A14 1.74189 -0.00001 0.00000 -0.00006 -0.00006 1.74184 A15 2.02203 0.00001 0.00000 0.00006 0.00006 2.02209 A16 2.06154 -0.00001 0.00000 -0.00002 -0.00002 2.06152 A17 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A18 2.10778 0.00001 0.00000 0.00002 0.00002 2.10780 A19 1.56421 0.00000 0.00000 0.00002 0.00002 1.56423 A20 1.87520 0.00000 0.00000 -0.00004 -0.00004 1.87516 A21 1.73847 -0.00001 0.00000 -0.00031 -0.00031 1.73816 A22 2.19883 0.00000 0.00000 -0.00005 -0.00005 2.19878 A23 2.10138 0.00000 0.00000 0.00017 0.00017 2.10155 A24 1.86722 0.00000 0.00000 0.00004 0.00004 1.86726 A25 1.87513 0.00000 0.00000 0.00004 0.00004 1.87516 A26 1.56418 0.00000 0.00000 0.00004 0.00004 1.56423 A27 1.73812 0.00000 0.00000 0.00004 0.00004 1.73816 A28 2.19881 0.00000 0.00000 -0.00003 -0.00003 2.19878 A29 1.86731 0.00000 0.00000 -0.00005 -0.00005 1.86726 A30 2.10154 0.00000 0.00000 0.00001 0.00001 2.10155 A31 1.92412 0.00000 0.00000 0.00004 0.00004 1.92416 A32 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A33 1.98127 0.00000 0.00000 -0.00001 -0.00001 1.98125 A34 1.85508 0.00000 0.00000 -0.00004 -0.00004 1.85503 A35 1.92029 0.00000 0.00000 0.00002 0.00002 1.92031 A36 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A37 1.98122 0.00001 0.00000 0.00003 0.00003 1.98125 A38 1.92420 -0.00001 0.00000 -0.00005 -0.00005 1.92416 A39 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A40 1.92034 0.00000 0.00000 -0.00003 -0.00003 1.92031 A41 1.90511 0.00000 0.00000 0.00003 0.00003 1.90514 A42 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A43 1.90331 0.00000 0.00000 -0.00002 -0.00002 1.90330 A44 2.35355 0.00000 0.00000 0.00002 0.00002 2.35357 A45 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A46 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A47 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A48 2.02633 0.00000 0.00000 -0.00002 -0.00002 2.02631 A49 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -1.19635 0.00000 0.00000 -0.00007 -0.00007 -1.19642 D2 -2.94916 0.00000 0.00000 0.00012 0.00012 -2.94904 D3 0.59966 0.00000 0.00000 0.00002 0.00002 0.59968 D4 1.77637 0.00000 0.00000 -0.00032 -0.00032 1.77605 D5 0.02355 0.00000 0.00000 -0.00013 -0.00013 0.02342 D6 -2.71082 -0.00001 0.00000 -0.00023 -0.00023 -2.71104 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 2.97322 0.00000 0.00000 -0.00010 -0.00010 2.97312 D9 -2.97334 0.00000 0.00000 0.00022 0.00022 -2.97312 D10 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D11 -1.19589 0.00001 0.00000 0.00042 0.00042 -1.19547 D12 1.03579 0.00000 0.00000 0.00036 0.00036 1.03615 D13 2.97883 0.00000 0.00000 0.00027 0.00027 2.97911 D14 0.92019 0.00000 0.00000 0.00039 0.00039 0.92058 D15 -3.13132 0.00000 0.00000 0.00033 0.00033 -3.13099 D16 -1.18827 0.00000 0.00000 0.00024 0.00024 -1.18804 D17 2.97953 0.00000 0.00000 0.00041 0.00041 2.97995 D18 -1.07197 0.00000 0.00000 0.00035 0.00035 -1.07162 D19 0.87107 0.00000 0.00000 0.00026 0.00026 0.87134 D20 -0.57388 0.00000 0.00000 0.00004 0.00004 -0.57385 D21 -2.73739 0.00000 0.00000 0.00009 0.00009 -2.73730 D22 1.53265 0.00000 0.00000 0.00010 0.00010 1.53274 D23 1.15177 0.00000 0.00000 0.00004 0.00004 1.15180 D24 -1.01174 0.00000 0.00000 0.00009 0.00009 -1.01165 D25 -3.02489 0.00000 0.00000 0.00010 0.00010 -3.02479 D26 2.95673 0.00000 0.00000 -0.00005 -0.00005 2.95669 D27 0.79323 0.00000 0.00000 0.00001 0.00001 0.79324 D28 -1.21992 0.00000 0.00000 0.00001 0.00001 -1.21990 D29 1.19648 0.00000 0.00000 -0.00006 -0.00006 1.19642 D30 -1.77606 0.00000 0.00000 0.00001 0.00001 -1.77605 D31 2.94915 0.00000 0.00000 -0.00011 -0.00011 2.94904 D32 -0.02338 0.00000 0.00000 -0.00004 -0.00004 -0.02342 D33 -0.59966 0.00000 0.00000 -0.00002 -0.00002 -0.59968 D34 2.71100 0.00001 0.00000 0.00005 0.00005 2.71104 D35 -1.03648 0.00000 0.00000 0.00032 0.00032 -1.03615 D36 1.19515 0.00000 0.00000 0.00032 0.00032 1.19547 D37 -2.97945 0.00000 0.00000 0.00035 0.00035 -2.97911 D38 3.13064 0.00000 0.00000 0.00034 0.00034 3.13099 D39 -0.92092 0.00000 0.00000 0.00034 0.00034 -0.92058 D40 1.18767 0.00000 0.00000 0.00037 0.00037 1.18803 D41 1.07131 0.00000 0.00000 0.00031 0.00031 1.07162 D42 -2.98025 0.00000 0.00000 0.00031 0.00031 -2.97995 D43 -0.87167 0.00000 0.00000 0.00033 0.00033 -0.87134 D44 2.73716 0.00000 0.00000 0.00014 0.00014 2.73730 D45 -1.53285 0.00000 0.00000 0.00011 0.00011 -1.53274 D46 0.57375 0.00000 0.00000 0.00010 0.00010 0.57385 D47 1.01153 0.00000 0.00000 0.00011 0.00011 1.01165 D48 3.02471 0.00000 0.00000 0.00008 0.00008 3.02479 D49 -1.15187 0.00000 0.00000 0.00007 0.00007 -1.15180 D50 -0.79344 0.00000 0.00000 0.00020 0.00020 -0.79324 D51 1.21974 0.00000 0.00000 0.00017 0.00017 1.21990 D52 -2.95685 0.00000 0.00000 0.00016 0.00016 -2.95669 D53 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D54 -1.79169 -0.00001 0.00000 -0.00046 -0.00046 -1.79216 D55 1.85340 -0.00001 0.00000 -0.00035 -0.00035 1.85306 D56 1.79257 0.00000 0.00000 -0.00042 -0.00042 1.79216 D57 0.00049 -0.00001 0.00000 -0.00049 -0.00049 0.00000 D58 -2.63760 -0.00001 0.00000 -0.00037 -0.00037 -2.63797 D59 -1.85302 0.00001 0.00000 -0.00004 -0.00004 -1.85306 D60 2.63809 0.00000 0.00000 -0.00012 -0.00012 2.63797 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.93950 0.00000 0.00000 0.00026 0.00026 -1.93924 D63 1.20502 0.00000 0.00000 0.00025 0.00025 1.20527 D64 2.68120 0.00000 0.00000 0.00038 0.00038 2.68159 D65 -0.45746 0.00000 0.00000 0.00037 0.00037 -0.45709 D66 0.00981 0.00000 0.00000 0.00011 0.00011 0.00992 D67 -3.12885 0.00000 0.00000 0.00010 0.00010 -3.12875 D68 1.93931 -0.00001 0.00000 -0.00007 -0.00007 1.93924 D69 -1.20526 0.00000 0.00000 -0.00001 -0.00001 -1.20527 D70 -0.00981 0.00000 0.00000 -0.00011 -0.00011 -0.00992 D71 3.12880 0.00000 0.00000 -0.00005 -0.00005 3.12875 D72 -2.68160 0.00000 0.00000 0.00001 0.00001 -2.68159 D73 0.45701 0.00000 0.00000 0.00007 0.00007 0.45709 D74 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D75 2.16569 0.00000 0.00000 -0.00016 -0.00016 2.16554 D76 -2.08824 0.00000 0.00000 -0.00014 -0.00014 -2.08838 D77 -2.16539 0.00000 0.00000 -0.00015 -0.00015 -2.16554 D78 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D79 2.02946 0.00000 0.00000 -0.00019 -0.00019 2.02927 D80 2.08849 0.00000 0.00000 -0.00011 -0.00011 2.08838 D81 -2.02910 0.00000 0.00000 -0.00017 -0.00017 -2.02927 D82 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D83 -0.01595 0.00000 0.00000 -0.00018 -0.00018 -0.01613 D84 3.12333 0.00000 0.00000 -0.00017 -0.00017 3.12316 D85 0.01595 0.00000 0.00000 0.00018 0.00018 0.01613 D86 -3.12329 0.00000 0.00000 0.00013 0.00013 -3.12316 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000923 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-2.036934D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3967 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1705 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4898 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1704 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1022 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4897 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4101 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4882 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4882 -DE/DX = 0.0 ! ! R17 R(13,14) 1.124 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1262 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5221 -DE/DX = 0.0 ! ! R20 R(16,17) 1.124 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1262 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4096 -DE/DX = 0.0 ! ! R25 R(20,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1171 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7677 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3964 -DE/DX = 0.0 ! ! A4 A(1,2,7) 92.7379 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4826 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.6944 -DE/DX = 0.0 ! ! A7 A(7,2,12) 97.5613 -DE/DX = 0.0 ! ! A8 A(7,2,16) 99.7936 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.8555 -DE/DX = 0.0 ! ! A10 A(4,3,9) 92.7314 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.4835 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.6958 -DE/DX = 0.0 ! ! A13 A(9,3,11) 97.5576 -DE/DX = 0.0 ! ! A14 A(9,3,13) 99.8031 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.8536 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1176 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3951 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7669 -DE/DX = 0.0 ! ! A19 A(2,7,8) 89.6224 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.441 -DE/DX = 0.0 ! ! A21 A(2,7,19) 99.6069 -DE/DX = 0.0 ! ! A22 A(8,7,9) 125.9839 -DE/DX = 0.0 ! ! A23 A(8,7,19) 120.4003 -DE/DX = 0.0 ! ! A24 A(9,7,19) 106.9839 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.4369 -DE/DX = 0.0 ! ! A26 A(3,9,10) 89.6211 -DE/DX = 0.0 ! ! A27 A(3,9,20) 99.5868 -DE/DX = 0.0 ! ! A28 A(7,9,10) 125.9823 -DE/DX = 0.0 ! ! A29 A(7,9,20) 106.9888 -DE/DX = 0.0 ! ! A30 A(10,9,20) 120.4094 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.2437 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.3151 -DE/DX = 0.0 ! ! A33 A(3,13,16) 113.5182 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.288 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.0245 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1563 -DE/DX = 0.0 ! ! A37 A(2,16,13) 113.5158 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.2487 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.3148 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.0272 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1545 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.2846 -DE/DX = 0.0 ! ! A43 A(7,19,21) 109.0518 -DE/DX = 0.0 ! ! A44 A(7,19,22) 134.8484 -DE/DX = 0.0 ! ! A45 A(21,19,22) 116.0996 -DE/DX = 0.0 ! ! A46 A(9,20,21) 109.0499 -DE/DX = 0.0 ! ! A47 A(9,20,23) 134.8497 -DE/DX = 0.0 ! ! A48 A(21,20,23) 116.1002 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.9171 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -68.5455 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -168.9744 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.3578 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 101.7783 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3494 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.3183 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0016 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3527 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3596 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0085 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -68.5196 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 59.3463 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 170.6746 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 52.7228 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) -179.4114 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -68.0831 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 170.7147 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -61.4194 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 49.9088 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.8812 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.8406 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.8143 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 65.9913 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -57.9682 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -173.3133 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.4084 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.449 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.8961 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 68.5531 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -101.7605 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 168.974 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.3397 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.3577 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 155.3286 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -59.3858 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 68.4769 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -170.71 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) 179.3726 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -52.7647 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 68.0484 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 61.3814 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -170.7559 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -49.9429 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.8275 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.8258 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.8736 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 57.9565 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 173.3032 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -65.9974 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.461 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.8857 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.4149 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0223 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -102.6564 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 106.1922 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 102.7069 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0281 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -151.1232 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -106.17 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 151.1513 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0001 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -111.1254 -DE/DX = 0.0 ! ! D63 D(2,7,19,22) 69.0427 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) 153.6215 -DE/DX = 0.0 ! ! D65 D(8,7,19,22) -26.2104 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) 0.5623 -DE/DX = 0.0 ! ! D67 D(9,7,19,22) -179.2696 -DE/DX = 0.0 ! ! D68 D(3,9,20,21) 111.1144 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) -69.0565 -DE/DX = 0.0 ! ! D70 D(7,9,20,21) -0.5622 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) 179.2669 -DE/DX = 0.0 ! ! D72 D(10,9,20,21) -153.6441 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) 26.1849 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0054 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 124.0852 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.6476 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -124.0676 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0122 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.2794 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.6615 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.2587 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0085 -DE/DX = 0.0 ! ! D83 D(7,19,21,20) -0.9139 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) 178.9534 -DE/DX = 0.0 ! ! D85 D(9,20,21,19) 0.9139 -DE/DX = 0.0 ! ! 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THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 14:52:48 2012.